Mercurial > repos > deepakjadmin > mayatool3_test3
view mayachemtools/data/Sample1.sdf @ 8:ee20bb82547b draft
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| author | deepakjadmin |
|---|---|
| date | Thu, 15 Dec 2016 14:06:12 -0500 |
| parents | 73ae111cf86f |
| children |
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Spirilene NPC 12051113412D 29 32 0 0 0 0 999 V2000 9.2769 6.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 5.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6951 5.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9460 5.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8586 5.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 6.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9879 6.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 7.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 10.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 6.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1479 10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7408 6.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9879 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4369 10.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1479 9.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 9.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4369 8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 8.7959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 9.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 11.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6498 6.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 7.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 5.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 6.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 4 2 0 0 0 0 13 22 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 11 1 0 0 0 0 17 11 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 22 23 1 0 0 0 0 23 8 1 0 0 0 0 24 9 1 0 0 0 0 25 10 2 0 0 0 0 26 10 1 0 0 0 0 27 26 2 0 0 0 0 28 25 1 0 0 0 0 29 27 1 0 0 0 0 8 14 1 0 0 0 0 5 3 1 0 0 0 0 29 28 2 0 0 0 0 18 20 1 0 0 0 0 M END > <Name> Spirilene > <MolecularFormula> C24H28FN3O > <MolecularWeight> 393.50 > <ExactMass> 393.2216 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 379.26 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 5.19 > <SMR> 116.99 > <TPSA> 35.58 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 9 > <MolecularComplexity> 71 $$$$ Etonogestrel NPC 12051113412D 28 31 0 0 1 0 999 V2000 0.2091 1.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 0.6081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2954 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -0.2169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2954 -0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2954 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -1.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0099 -0.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7945 -0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 0.8630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8062 1.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 0.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 0.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 11 17 1 0 0 0 0 8 18 1 0 0 0 0 3 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 3 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 6 0 0 0 23 24 3 0 0 0 0 17 25 1 1 0 0 0 7 26 1 6 0 0 0 8 27 1 1 0 0 0 18 28 1 6 0 0 0 3 2 1 1 0 0 0 M END > <Name> Etonogestrel > <MolecularFormula> C22H28O2 > <MolecularWeight> 324.46 > <ExactMass> 324.2089 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 344.10 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.34 > <SMR> 95.53 > <TPSA> 37.30 > <Fsp3Carbons> 0.68 > <Sp3Carbons> 15 > <MolecularComplexity> 43 $$$$ Diacetylmorphine NPC 12051113412D 29 33 0 0 0 0 999 V2000 0.1416 -0.0666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1443 0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -0.4802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8549 -0.4913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1416 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -1.3128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5710 -0.0666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8466 -1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 -1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -0.4913 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1443 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 2.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 -2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 -3.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 -3.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 -0.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 6 0 0 0 18 10 1 1 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 6 8 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 18 12 1 1 0 0 0 15 19 1 0 0 0 0 4 28 1 1 0 0 0 3 29 1 1 0 0 0 M END > <Name> Diacetylmorphine > <MolecularFormula> C21H23NO5 > <MolecularWeight> 369.41 > <ExactMass> 369.1576 > <HeavyAtoms> 27 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 338.27 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 3.13 > <SMR> 98.79 > <TPSA> 67.14 > <Fsp3Carbons> 0.52 > <Sp3Carbons> 11 > <MolecularComplexity> 60 $$$$ Maraviroc NPC 12051113412D 37 41 0 0 1 0 999 V2000 4.7191 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -2.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -3.3800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -2.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 1.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 2.0200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4593 2.7403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 3.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 4.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 5.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 5.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 6.4200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 5.9028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 4.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 2.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 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 4 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 10 16 1 0 0 0 0 15 17 1 1 0 0 0 12 17 1 6 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 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 24 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 M END > <Name> Maraviroc > <MolecularFormula> C29H41F2N5O > <MolecularWeight> 513.67 > <ExactMass> 513.3279 > <HeavyAtoms> 37 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 486.75 > <RotatableBonds> 8 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 7.09 > <SMR> 141.51 > <TPSA> 63.05 > <Fsp3Carbons> 0.69 > <Sp3Carbons> 20 > <MolecularComplexity> 72 $$$$ Melagatran NPC 12051113412D 31 33 0 0 1 0 999 V2000 5.5979 -0.1821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 1.1827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 0.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -0.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 0.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -1.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 -0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 0.6098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 2.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -2.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 -0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 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 2 0 0 0 0 12 10 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 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 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 21 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 7 30 2 0 0 0 0 30 31 1 0 0 0 0 4 31 2 0 0 0 0 M APO 2 12 1 18 1 M END > <Name> Melagatran > <MolecularFormula> C22H31N5O4 > <MolecularWeight> 429.51 > <ExactMass> 429.2376 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 412.86 > <RotatableBonds> 9 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 9 > <SLogP> 1.95 > <SMR> 117.43 > <TPSA> 148.61 > <Fsp3Carbons> 0.55 > <Sp3Carbons> 12 > <MolecularComplexity> 62 $$$$ Elzasonan NPC 12051113412D 29 32 0 0 0 0 999 V2000 3.7519 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 1.6493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4658 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8914 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6057 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6085 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 -0.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -2.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 -2.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -0.8257 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -1.6508 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 10 15 1 0 0 0 0 1 8 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 25 28 1 0 0 0 0 24 29 1 0 0 0 0 3 22 1 0 0 0 0 M END > <Name> Elzasonan > <MolecularFormula> C22H23Cl2N3OS > <MolecularWeight> 448.41 > <ExactMass> 447.0939 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 387.52 > <RotatableBonds> 3 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 6.57 > <SMR> 128.34 > <TPSA> 26.79 > <Fsp3Carbons> 0.32 > <Sp3Carbons> 7 > <MolecularComplexity> 62 $$$$ Phthalylsulfathiazole NPC 12051113412D 26 28 0 0 0 0 999 V2000 2.3338 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 -1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -0.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 0.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 5.0223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -0.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -2.5900 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 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 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > <Name> Phthalylsulfathiazole > <MolecularFormula> C22H28N2O2 > <MolecularWeight> 352.47 > <ExactMass> 352.2151 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 351.38 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.55 > <SMR> 106.95 > <TPSA> 55.56 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 56 $$$$ Tezosentan NPC 12051113412D 43 47 0 0 0 0 999 V2000 -1.7788 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -3.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 -1.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -0.8031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -1.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 0.4344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -1.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -0.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 2.9094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 2.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 3.7299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 3.9014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 3.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 2.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -3.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 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 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 9 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 8 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 24 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 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 2 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > <Name> Tezosentan > <MolecularFormula> C27H27N9O6S > <MolecularWeight> 605.62 > <ExactMass> 605.1805 > <HeavyAtoms> 43 > <Rings> 5 > <AromaticRings> 5 > <MolecularVolume> 492.65 > <RotatableBonds> 11 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 15 > <SLogP> 4.70 > <SMR> 154.17 > <TPSA> 200.11 > <Fsp3Carbons> 0.22 > <Sp3Carbons> 6 > <MolecularComplexity> 95 $$$$ Diosmin NPC 12051113412D 43 47 0 0 1 0 999 V2000 16.3552 -11.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3552 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0663 -11.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6441 -11.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1081 -10.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6441 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8192 -11.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0663 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9330 -11.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6441 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8192 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9330 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2219 -10.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3853 -10.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6742 -10.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3853 -11.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9631 -10.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6742 -11.8795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0964 -11.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9631 -11.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2520 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6742 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2520 -11.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5303 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5303 -9.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2414 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2414 -8.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9525 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9525 -9.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2414 -8.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7054 -8.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4165 -9.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5342 -10.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9682 -8.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2392 -9.3067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2236 -10.1316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9369 -10.5460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6659 -10.1356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6816 -9.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9633 -8.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 -8.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -10.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9213 -11.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 22 1 1 0 0 0 20 23 1 6 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 18 20 1 0 0 0 0 11 24 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 28 29 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 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 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 38 33 1 1 0 0 0 14 16 1 0 0 0 0 34 40 1 6 0 0 0 15 17 1 0 0 0 0 35 41 1 1 0 0 0 16 18 1 0 0 0 0 36 42 1 6 0 0 0 16 19 1 6 0 0 0 37 43 1 6 0 0 0 21 33 1 0 0 0 0 M END > <Name> Diosmin > <MolecularFormula> C28H32O15 > <MolecularWeight> 608.54 > <ExactMass> 608.1741 > <HeavyAtoms> 43 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 509.19 > <RotatableBonds> 7 > <HydrogenBondDonors> 8 > <HydrogenBondAcceptors> 15 > <SLogP> 2.96 > <SMR> 149.14 > <TPSA> 242.34 > <Fsp3Carbons> 0.46 > <Sp3Carbons> 13 > <MolecularComplexity> 49 $$$$ Perindopril NPC 12051113412D 28 29 0 0 0 0 999 V2000 2.8829 -6.3071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -6.5720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3563 -6.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9227 -5.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -7.4112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3781 -6.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -7.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -6.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -4.9201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6357 -5.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -7.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -6.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -7.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -4.1605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -5.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -7.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -3.7736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9404 -4.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -4.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -4.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -5.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -8.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 1 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 1 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 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 5 7 1 0 0 0 0 12 17 1 0 0 0 0 2 27 1 1 0 0 0 5 28 1 1 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > <Name> Perindopril > <MolecularFormula> C19H32N2O5 > <MolecularWeight> 368.47 > <ExactMass> 368.2311 > <HeavyAtoms> 26 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 370.57 > <RotatableBonds> 9 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 3.37 > <SMR> 99.10 > <TPSA> 95.94 > <Fsp3Carbons> 0.84 > <Sp3Carbons> 16 > <MolecularComplexity> 55 $$$$ Sebriplatin NPC 12051113412D 19 21 0 0 0 0 999 V2000 2.0934 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -0.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -1.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 0.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 1.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -0.0361 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 0.3657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2444 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 0.4300 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.7793 -0.6154 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.6461 0.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 3 6 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 12 19 1 6 0 0 0 17 11 1 0 0 0 0 18 11 1 0 0 0 0 M END > <Name> Sebriplatin > <MolecularFormula> C11H18N2O4Pt > <MolecularWeight> 437.35 > <ExactMass> 437.0914 > <HeavyAtoms> 18 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 232.83 > <RotatableBonds> 0 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 0.86 > <SMR> 64.99 > <TPSA> 80.80 > <Fsp3Carbons> 0.82 > <Sp3Carbons> 9 > <MolecularComplexity> 63 $$$$ Pivampicillin NPC 12051113412D 34 36 0 0 0 0 999 V2000 -0.4676 0.1535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -0.6715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2522 0.4085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3574 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.6715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2522 -0.9264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 -1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 2.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -2.2657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4205 -2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 3.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -3.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -1.8262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -3.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 4.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 4.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -4.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -4.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 4.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -1.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -1.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 13 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 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 28 32 1 0 0 0 0 2 33 1 6 0 0 0 5 34 1 6 0 0 0 M END > <Name> Pivampicillin > <MolecularFormula> C22H29N3O6S > <MolecularWeight> 463.55 > <ExactMass> 463.1777 > <HeavyAtoms> 32 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 426.95 > <RotatableBonds> 9 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 9 > <SLogP> 2.47 > <SMR> 119.95 > <TPSA> 128.03 > <Fsp3Carbons> 0.55 > <Sp3Carbons> 12 > <MolecularComplexity> 63 $$$$ Tigemonam NPC 12051113412D 28 29 0 0 0 0 999 V2000 3.8712 -2.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 -1.8063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8712 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -2.5988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -4.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 -4.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -1.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -3.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -5.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -5.3854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8453 -4.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -1.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -3.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9853 -4.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 -1.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2720 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 -4.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -2.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9853 -3.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 -4.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4313 -2.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6986 -4.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 2 9 1 1 0 0 0 10 9 1 0 0 0 0 11 1 1 0 0 0 0 12 8 2 0 0 0 0 13 5 2 0 0 0 0 14 13 1 0 0 0 0 15 7 2 0 0 0 0 16 3 2 0 0 0 0 17 6 2 0 0 0 0 18 6 2 0 0 0 0 19 21 1 0 0 0 0 20 10 2 0 0 0 0 21 22 1 0 0 0 0 22 15 1 0 0 0 0 23 6 1 0 0 0 0 24 19 2 0 0 0 0 25 12 1 0 0 0 0 26 4 1 0 0 0 0 27 4 1 0 0 0 0 28 19 1 0 0 0 0 2 3 1 0 0 0 0 14 12 1 0 0 0 0 M END > <Name> Tigemonam > <MolecularFormula> C12H15N5O9S2 > <MolecularWeight> 437.41 > <ExactMass> 437.0311 > <HeavyAtoms> 28 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 335.83 > <RotatableBonds> 8 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 14 > <SLogP> 0.48 > <SMR> 93.56 > <TPSA> 210.81 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 5 > <MolecularComplexity> 87 $$$$ Tigecycline NPC 12051113412D 44 47 0 0 0 0 999 V2000 6.1585 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 -0.5076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4440 -0.0951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7295 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -0.0951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3005 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 0.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5875 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 0.7299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 1.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -0.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 1.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -0.5076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -1.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 -1.3326 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 6.8730 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 -0.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -0.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 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 13 14 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 1 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 2 19 1 0 0 0 0 15 22 2 0 0 0 0 1 23 2 0 0 0 0 18 24 1 1 0 0 0 17 25 1 0 0 0 0 13 26 1 0 0 0 0 3 27 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 32 33 1 0 0 0 0 31 32 1 0 0 0 0 28 29 1 0 0 0 0 12 28 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 10 37 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 4 40 1 1 0 0 0 5 43 1 1 0 0 0 7 44 1 1 0 0 0 M END > <Name> Tigecycline > <MolecularFormula> C29H39N5O8 > <MolecularWeight> 585.65 > <ExactMass> 585.2799 > <HeavyAtoms> 42 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 551.48 > <RotatableBonds> 7 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 13 > <SLogP> 1.66 > <SMR> 156.41 > <TPSA> 205.76 > <Fsp3Carbons> 0.52 > <Sp3Carbons> 15 > <MolecularComplexity> 71 $$$$ Ruboxistaurin NPC 12051113412D 35 40 0 0 0 0 999 V2000 -0.7895 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 3.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 4.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -0.6232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4789 -0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -1.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -1.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 2.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 3.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 3.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 3.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 3.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 1.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 4.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 4.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 13 1 0 0 0 0 5 4 2 0 0 0 0 4 6 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 35 2 0 0 0 0 7 8 1 0 0 0 0 8 34 2 0 0 0 0 9 29 1 0 0 0 0 11 9 2 0 0 0 0 28 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 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 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 27 22 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 28 29 2 0 0 0 0 33 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > <Name> Ruboxistaurin > <MolecularFormula> C28H28N4O3 > <MolecularWeight> 468.55 > <ExactMass> 468.2161 > <HeavyAtoms> 35 > <Rings> 6 > <AromaticRings> 4 > <MolecularVolume> 416.53 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.37 > <SMR> 138.24 > <TPSA> 70.57 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 8 > <MolecularComplexity> 66 $$$$ Anidoxime NPC 12051113412D 27 28 0 0 0 0 999 V2000 1.5425 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 -1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 1.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 2.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 2.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 0.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 1.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -0.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 -1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 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 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 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 2 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 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 10 13 1 0 0 0 0 24 25 1 0 0 0 0 M END > <Name> Anidoxime > <MolecularFormula> C21H27N3O3 > <MolecularWeight> 369.46 > <ExactMass> 369.2052 > <HeavyAtoms> 27 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 363.59 > <RotatableBonds> 11 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 5.23 > <SMR> 109.95 > <TPSA> 63.16 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 7 > <MolecularComplexity> 68 $$$$ Leurubicin NPC 12051113412D 48 52 0 0 0 0 999 V2000 -3.0519 -3.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -4.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -2.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -3.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 -4.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 -4.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 -4.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -4.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -2.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -3.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6524 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -2.8141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3462 -2.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -2.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -2.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -5.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 -5.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -5.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 -4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -4.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -4.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 -1.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -1.5710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3591 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -1.5688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0693 -0.7430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3522 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6355 -0.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -1.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -0.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -1.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 -1.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9178 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6304 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 -2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3430 -1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -2.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 7 23 2 0 0 0 0 10 11 1 0 0 0 0 11 24 1 0 0 0 0 11 14 2 0 0 0 0 16 25 1 0 0 0 0 25 26 2 0 0 0 0 13 12 2 0 0 0 0 25 27 1 0 0 0 0 12 9 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 16 29 1 1 0 0 0 2 3 1 0 0 0 0 18 30 1 1 0 0 0 3 6 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 13 18 1 0 0 0 0 31 36 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 14 15 1 0 0 0 0 31 37 1 1 0 0 0 15 16 1 0 0 0 0 35 38 1 1 0 0 0 16 17 1 0 0 0 0 34 39 1 1 0 0 0 17 18 1 0 0 0 0 33 40 1 1 0 0 0 9 8 1 0 0 0 0 40 41 1 0 0 0 0 4 19 1 0 0 0 0 41 42 2 0 0 0 0 5 4 2 0 0 0 0 41 43 1 0 0 0 0 19 20 1 0 0 0 0 43 44 1 0 0 0 0 4 1 1 0 0 0 0 44 45 1 0 0 0 0 8 21 2 0 0 0 0 45 46 1 0 0 0 0 9 10 2 0 0 0 0 45 47 1 0 0 0 0 12 22 1 0 0 0 0 43 48 1 6 0 0 0 M END > <Name> Leurubicin > <MolecularFormula> C33H40N2O12 > <MolecularWeight> 656.68 > <ExactMass> 656.2581 > <HeavyAtoms> 47 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 596.94 > <RotatableBonds> 9 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 14 > <SLogP> 2.54 > <SMR> 166.70 > <TPSA> 237.24 > <Fsp3Carbons> 0.52 > <Sp3Carbons> 17 > <MolecularComplexity> 71 $$$$ Algestone NPC 12051113412D 31 35 0 0 0 0 999 V2000 1.3249 0.7095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5414 0.4531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8036 0.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8036 1.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -0.3647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1738 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 -0.7779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8834 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -0.3647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1738 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -0.7779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8834 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -2.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 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 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 6 9 1 0 0 0 0 10 11 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 14 29 1 1 0 0 0 18 30 1 6 0 0 0 6 31 1 6 0 0 0 M END > <Name> Algestone > <MolecularFormula> C24H34O4 > <MolecularWeight> 386.52 > <ExactMass> 386.2457 > <HeavyAtoms> 28 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 389.20 > <RotatableBonds> 1 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.47 > <SMR> 107.08 > <TPSA> 56.74 > <Fsp3Carbons> 0.83 > <Sp3Carbons> 20 > <MolecularComplexity> 43 $$$$ Lutein NPC 12051113412D 42 43 0 0 0 0 999 V2000 -5.7158 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -11.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 -11.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4233 -0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0360 -1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 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 27 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 32 33 2 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 31 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 34 39 1 0 0 0 0 32 40 1 0 0 0 0 17 41 1 0 0 0 0 13 42 1 0 0 0 0 M END > <Name> Lutein > <MolecularFormula> C40H56O2 > <MolecularWeight> 568.87 > <ExactMass> 568.4280 > <HeavyAtoms> 42 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 664.38 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 2 > <SLogP> 10.98 > <SMR> 185.13 > <TPSA> 40.46 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 18 > <MolecularComplexity> 32 $$$$ Cinfenine NPC 12051113412D 27 29 0 0 0 0 999 V2000 3.7854 -2.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -1.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 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 1 2 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 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 15 16 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 22 27 2 0 0 0 0 15 22 1 0 0 0 0 13 14 1 0 0 0 0 1 12 1 0 0 0 0 M END > <Name> Cinfenine > <MolecularFormula> C25H27NO > <MolecularWeight> 357.49 > <ExactMass> 357.2093 > <HeavyAtoms> 27 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 364.67 > <RotatableBonds> 9 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 6.29 > <SMR> 115.12 > <TPSA> 12.47 > <Fsp3Carbons> 0.20 > <Sp3Carbons> 5 > <MolecularComplexity> 43 $$$$ Pinoxepin NPC 12051113412D 28 31 0 0 0 0 999 V2000 4.2304 -3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 -3.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -4.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -4.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -5.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3027 -4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 -5.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 -3.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -1.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3027 -4.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -3.6142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -3.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 -1.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7768 -1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1388 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7457 -0.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5403 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7213 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5096 0.3786 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 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 20 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 23 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 10 13 1 0 0 0 0 12 17 2 0 0 0 0 15 19 2 0 0 0 0 24 25 1 0 0 0 0 M END > <Name> Pinoxepin > <MolecularFormula> C23H27ClN2O2 > <MolecularWeight> 398.93 > <ExactMass> 398.1761 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 371.53 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 5.66 > <SMR> 117.32 > <TPSA> 38.01 > <Fsp3Carbons> 0.39 > <Sp3Carbons> 9 > <MolecularComplexity> 58 $$$$ Rotigotine NPC 12051113412D 22 24 0 0 1 0 999 V2000 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -3.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -2.8830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 4 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > <Name> Rotigotine > <MolecularFormula> C19H25NOS > <MolecularWeight> 315.47 > <ExactMass> 315.1657 > <HeavyAtoms> 22 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 303.48 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 5.12 > <SMR> 95.30 > <TPSA> 23.47 > <Fsp3Carbons> 0.47 > <Sp3Carbons> 9 > <MolecularComplexity> 58 $$$$ Fluoxymesterone NPC 12051113412D 26 29 0 0 1 0 999 V2000 2.0292 1.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0409 1.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.0618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5301 -0.4743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5301 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 -1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -0.4743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8772 0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -0.0618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1939 -0.8868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 0.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8988 1.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 0.7632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1859 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 1.4306 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 5 4 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 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 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 6 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 1 0 0 0 5 24 1 6 0 0 0 6 25 1 1 0 0 0 1 26 1 6 0 0 0 M END > <Name> Fluoxymesterone > <MolecularFormula> C20H29FO3 > <MolecularWeight> 336.44 > <ExactMass> 336.2101 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 332.28 > <RotatableBonds> 0 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 3 > <SLogP> 4.19 > <SMR> 90.61 > <TPSA> 57.53 > <Fsp3Carbons> 0.85 > <Sp3Carbons> 17 > <MolecularComplexity> 45 $$$$ Mometasone NPC 12051113412D 30 33 0 0 1 0 999 V2000 3.0257 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 0.0667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7158 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -0.3458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2167 -0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2167 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 -1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -0.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2249 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -0.3458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5131 -1.1707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2123 0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8724 1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 0.7341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1912 1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 1.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 2.8065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -1.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 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 8 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 1 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 1 0 0 0 4 30 1 6 0 0 0 M END > <Name> Mometasone > <MolecularFormula> C22H28Cl2O4 > <MolecularWeight> 427.36 > <ExactMass> 426.1365 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 394.74 > <RotatableBonds> 2 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 4.56 > <SMR> 110.35 > <TPSA> 74.60 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 48 $$$$ Femoxetine NPC 12051113412D 23 25 0 0 1 0 999 V2000 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 M END > <Name> Femoxetine > <MolecularFormula> C20H25NO2 > <MolecularWeight> 311.42 > <ExactMass> 311.1885 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 308.42 > <RotatableBonds> 5 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 4.66 > <SMR> 94.75 > <TPSA> 21.70 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 8 > <MolecularComplexity> 53 $$$$ Lonafarnib NPC 12051113412D 36 40 0 0 1 0 999 V2000 0.1153 5.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 5.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 5.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 4.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 4.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 3.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 0.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -2.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -1.5441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -2.8443 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -2.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -2.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 -3.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -2.8104 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -0.7261 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 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 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 17 34 1 6 0 0 0 27 34 2 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 4 36 1 0 0 0 0 M APO 1 17 1 M END > <Name> Lonafarnib > <MolecularFormula> C27H31Br2ClN4O2 > <MolecularWeight> 638.82 > <ExactMass> 636.0502 > <HeavyAtoms> 36 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 486.29 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 7.05 > <SMR> 150.10 > <TPSA> 79.53 > <Fsp3Carbons> 0.52 > <Sp3Carbons> 14 > <MolecularComplexity> 64 $$$$ Benidipine NPC 12051113412D 37 40 0 0 0 0 999 V2000 1.8211 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -1.5575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 0.1573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7505 1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 0.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 -0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -0.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 0.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6786 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 2.5397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3294 3.3645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0155 2.1110 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 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 8 9 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 22 18 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 19 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 29 25 1 0 0 0 0 25 30 2 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 26 30 1 0 0 0 0 18 16 1 1 0 0 0 4 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 12 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M CHG 2 35 1 36 -1 M END > <Name> Benidipine > <MolecularFormula> C28H31N3O6 > <MolecularWeight> 505.56 > <ExactMass> 505.2213 > <HeavyAtoms> 37 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 478.42 > <RotatableBonds> 9 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 9 > <SLogP> 5.07 > <SMR> 138.71 > <TPSA> 111.01 > <Fsp3Carbons> 0.36 > <Sp3Carbons> 10 > <MolecularComplexity> 71 $$$$ Sertraline NPC 12051113412D 20 22 0 0 0 0 999 V2000 -0.2585 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -5.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -6.2563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4541 -4.6047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1669 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -5.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -5.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -4.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -7.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -3.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -2.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 -3.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -1.3013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -2.1147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 4 11 1 1 0 0 0 1 2 1 0 0 0 0 3 12 1 1 0 0 0 5 6 2 0 0 0 0 11 13 2 0 0 0 0 1 4 1 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 17 11 1 0 0 0 0 3 6 1 0 0 0 0 15 18 1 0 0 0 0 8 9 1 0 0 0 0 14 19 1 0 0 0 0 5 4 1 0 0 0 0 12 20 1 0 0 0 0 M END > <Name> Sertraline > <MolecularFormula> C17H17Cl2N > <MolecularWeight> 306.23 > <ExactMass> 305.0738 > <HeavyAtoms> 20 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 269.36 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 1 > <SLogP> 5.18 > <SMR> 85.78 > <TPSA> 12.03 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 5 > <MolecularComplexity> 44 $$$$ Siratiazem NPC 12051113412D 33 35 0 0 0 0 999 V2000 -2.4872 0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -0.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 -0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -0.1832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -0.5914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3206 -1.4160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1082 -2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 -2.2197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 1.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -2.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 -0.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -2.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -2.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 -2.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -1.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 16 17 1 0 0 0 0 14 4 1 1 0 0 0 8 9 1 0 0 0 0 1 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 15 20 1 1 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 21 23 2 0 0 0 0 11 12 2 0 0 0 0 16 24 2 0 0 0 0 12 7 1 0 0 0 0 17 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 7 13 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 27 29 1 0 0 0 0 3 4 2 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 29 31 1 0 0 0 0 14 32 1 6 0 0 0 15 33 1 6 0 0 0 M END > <Name> Siratiazem > <MolecularFormula> C24H30N2O4S > <MolecularWeight> 442.57 > <ExactMass> 442.1926 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 419.43 > <RotatableBonds> 8 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 5.29 > <SMR> 125.71 > <TPSA> 59.08 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 10 > <MolecularComplexity> 70 $$$$ Brovincamine NPC 12051113412D 28 32 0 0 1 0 999 V2000 1.6999 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -0.8820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8458 -1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 0.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.0620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2678 0.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 1.3177 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -0.8140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9716 -0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 -1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -1.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -2.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 -1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 3 12 1 0 0 0 0 7 12 1 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 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 10 20 1 0 0 0 0 14 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 3 23 1 0 0 0 0 12 24 1 6 0 0 0 21 25 1 6 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > <Name> Brovincamine > <MolecularFormula> C21H25BrN2O3 > <MolecularWeight> 433.34 > <ExactMass> 432.1049 > <HeavyAtoms> 27 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 342.71 > <RotatableBonds> 3 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.28 > <SMR> 107.42 > <TPSA> 54.70 > <Fsp3Carbons> 0.57 > <Sp3Carbons> 12 > <MolecularComplexity> 73 $$$$ Oxendolone NPC 12051113412D 26 29 0 0 0 0 999 V2000 0.8738 0.0435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1674 -0.3650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8738 0.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6739 -0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.0234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1674 -1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 1.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1473 1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 0.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2522 -0.3650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5557 0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 1.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 -1.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -0.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -0.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 0.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 1 0 0 0 10 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 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 20 21 1 0 0 0 0 1 23 1 6 0 0 0 5 24 1 6 0 0 0 2 25 1 1 0 0 0 11 26 1 1 0 0 0 M END > <Name> Oxendolone > <MolecularFormula> C20H30O2 > <MolecularWeight> 302.45 > <ExactMass> 302.2246 > <HeavyAtoms> 22 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 317.42 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.41 > <SMR> 87.78 > <TPSA> 37.30 > <Fsp3Carbons> 0.85 > <Sp3Carbons> 17 > <MolecularComplexity> 41 $$$$ Paromomycin NPC 12051113412D 42 45 0 0 0 0 999 V2000 4.8545 -1.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -2.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5665 -2.5334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2785 -2.1251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2785 -1.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5665 -0.8834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5527 -2.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3777 -2.0134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6345 -1.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9651 -0.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.2418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8792 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 0.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3033 0.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3033 1.2418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5913 1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 1.2418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9668 0.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2547 0.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5426 0.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5426 1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 1.6584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2584 2.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 2.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 1.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 1.6522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 1.6522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -2.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 -2.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 -0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -3.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 -2.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9943 -0.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2753 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22 23 1 0 0 0 0 11 7 1 0 0 0 0 23 24 1 1 0 0 0 12 13 1 0 0 0 0 24 25 1 0 0 0 0 3 4 1 0 0 0 0 18 26 1 6 0 0 0 4 5 1 0 0 0 0 19 27 1 1 0 0 0 5 6 1 0 0 0 0 20 28 1 6 0 0 0 7 8 1 0 0 0 0 21 29 1 6 0 0 0 29 13 1 0 0 0 0 12 30 1 1 0 0 0 16 31 1 1 0 0 0 12 17 1 0 0 0 0 15 32 1 6 0 0 0 13 14 1 0 0 0 0 14 33 1 1 0 0 0 33 11 1 0 0 0 0 14 15 1 0 0 0 0 7 34 1 1 0 0 0 15 16 1 0 0 0 0 8 35 1 1 0 0 0 16 17 1 0 0 0 0 9 36 1 6 0 0 0 18 19 1 0 0 0 0 36 37 1 0 0 0 0 2 35 1 1 0 0 0 1 2 1 0 0 0 0 3 38 1 1 0 0 0 1 6 1 0 0 0 0 4 39 1 6 0 0 0 2 3 1 0 0 0 0 5 40 1 1 0 0 0 8 9 1 0 0 0 0 6 41 1 1 0 0 0 9 10 1 0 0 0 0 41 42 1 0 0 0 0 10 11 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > <Name> Paromomycin > <MolecularFormula> C23H45N5O14 > <MolecularWeight> 615.63 > <ExactMass> 615.2963 > <HeavyAtoms> 42 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 535.08 > <RotatableBonds> 9 > <HydrogenBondDonors> 13 > <HydrogenBondAcceptors> 19 > <SLogP> -2.57 > <SMR> 147.59 > <TPSA> 353.53 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 23 > <MolecularComplexity> 51 $$$$ Viquidil NPC 12051113412D 24 26 0 0 0 0 999 V2000 0.9621 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -2.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 -2.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -1.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -3.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -3.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2522 -4.7899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9613 -5.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 -4.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6738 -3.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 -3.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 -4.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -2.7405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 5 6 1 0 0 0 0 11 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 5 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 16 21 1 6 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 2 23 1 0 0 0 0 7 11 1 0 0 0 0 23 24 1 0 0 0 0 M END > <Name> Viquidil > <MolecularFormula> C20H24N2O2 > <MolecularWeight> 324.42 > <ExactMass> 324.1838 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 316.78 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.19 > <SMR> 97.50 > <TPSA> 51.22 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 8 > <MolecularComplexity> 63 $$$$ Tipredane NPC 12051113412D 30 33 0 0 0 0 999 V2000 -0.5966 -0.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1142 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3189 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5966 0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6051 -0.7536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -0.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1142 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6072 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 0.8936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8194 1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 1.3075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 1.6472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -1.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 0.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 1.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -1.0034 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 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 4 12 1 1 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 6 0 0 0 18 23 1 1 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 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 28 1 1 0 0 0 4 29 1 6 0 0 0 6 30 1 6 0 0 0 M END > <Name> Tipredane > <MolecularFormula> C22H31FO2S2 > <MolecularWeight> 410.61 > <ExactMass> 410.1749 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 392.47 > <RotatableBonds> 3 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 6.31 > <SMR> 114.76 > <TPSA> 37.30 > <Fsp3Carbons> 0.77 > <Sp3Carbons> 17 > <MolecularComplexity> 51 $$$$ Tagorizine NPC 12051113412D 35 38 0 0 0 0 999 V2000 10.4055 -4.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4044 -5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1193 -5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8359 -5.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8331 -4.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1175 -3.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -5.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -6.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 -6.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -6.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -5.5765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 -5.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -6.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -6.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 -7.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 -5.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 -5.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 -5.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -5.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 -5.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2689 -5.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9816 -5.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6943 -5.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5450 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -5.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -5.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -5.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 -6.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -6.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -8.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -8.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -9.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -8.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -8.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 -6.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 2 3 1 0 0 0 0 18 19 1 0 0 0 0 5 6 2 0 0 0 0 19 20 1 0 0 0 0 7 12 1 0 0 0 0 20 21 1 0 0 0 0 8 9 1 0 0 0 0 21 22 1 0 0 0 0 9 10 1 0 0 0 0 22 23 2 0 0 0 0 23 2 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 24 1 0 0 0 0 6 1 1 0 0 0 0 14 25 2 0 0 0 0 8 13 1 0 0 0 0 25 26 1 0 0 0 0 7 8 1 0 0 0 0 26 27 2 0 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 1 2 2 0 0 0 0 28 29 2 0 0 0 0 29 14 1 0 0 0 0 13 15 1 0 0 0 0 15 30 2 0 0 0 0 3 4 2 0 0 0 0 30 31 1 0 0 0 0 11 16 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 16 17 1 0 0 0 0 33 34 2 0 0 0 0 34 15 1 0 0 0 0 21 35 2 0 0 0 0 M END > <Name> Tagorizine > <MolecularFormula> C30H36N4O > <MolecularWeight> 468.63 > <ExactMass> 468.2889 > <HeavyAtoms> 35 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 469.17 > <RotatableBonds> 10 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 6.42 > <SMR> 145.93 > <TPSA> 48.47 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 10 > <MolecularComplexity> 56 $$$$ Mycophenolate NPC 12051113412D 31 33 0 0 0 0 999 V2000 -6.2557 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2557 -0.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -0.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 -0.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 1.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -1.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 15 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 2 3 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 9 10 1 0 0 0 0 22 21 2 0 0 0 0 21 18 1 0 0 0 0 22 23 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 10 12 2 0 0 0 0 5 6 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 23 24 1 0 0 0 0 11 13 1 0 0 0 0 21 27 1 0 0 0 0 19 28 1 0 0 0 0 13 14 1 0 0 0 0 20 29 1 0 0 0 0 5 7 1 0 0 0 0 26 30 2 0 0 0 0 14 15 2 0 0 0 0 28 31 1 0 0 0 0 M END > <Name> Mycophenolate > <MolecularFormula> C23H31NO7 > <MolecularWeight> 433.49 > <ExactMass> 433.2101 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 415.17 > <RotatableBonds> 10 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 8 > <SLogP> 4.23 > <SMR> 116.37 > <TPSA> 98.67 > <Fsp3Carbons> 0.57 > <Sp3Carbons> 13 > <MolecularComplexity> 65 $$$$ Zuclopenthixol NPC 12051113412D 30 33 0 0 0 0 999 V2000 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 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 -0.7145 -3.7125 0.0000 N 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 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 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 2.1434 1.2375 0.0000 S 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 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 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 10 29 1 0 0 0 0 29 30 1 0 0 0 0 7 30 1 0 0 0 0 M END > <Name> Zuclopenthixol > <MolecularFormula> C24H27ClN2O2S > <MolecularWeight> 443.00 > <ExactMass> 442.1482 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 404.70 > <RotatableBonds> 7 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 6.80 > <SMR> 126.66 > <TPSA> 32.78 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 9 > <MolecularComplexity> 60 $$$$ Sulprostone NPC 12051113412D 33 34 0 0 0 0 999 V2000 4.2504 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 -2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -1.9791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9974 -2.4668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0458 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7598 -2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5824 -2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2964 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0103 -2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7243 -2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4383 -2.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1523 -2.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8662 -2.4509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.5802 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4401 -3.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4529 -3.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4424 -3.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 0.0752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2317 0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 0.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -2.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 -3.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 0.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 16 2 0 0 0 0 7 8 2 0 0 0 0 14 17 2 0 0 0 0 3 4 1 0 0 0 0 14 18 2 0 0 0 0 8 9 1 0 0 0 0 4 19 1 6 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 21 23 1 6 0 0 0 1 2 1 0 0 0 0 22 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 3 6 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 27 28 2 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 14 15 1 0 0 0 0 5 31 1 6 0 0 0 2 3 1 0 0 0 0 2 32 2 0 0 0 0 21 33 1 1 0 0 0 M END > <Name> Sulprostone > <MolecularFormula> C23H31NO7S > <MolecularWeight> 465.56 > <ExactMass> 465.1821 > <HeavyAtoms> 32 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 443.40 > <RotatableBonds> 11 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 8 > <SLogP> 3.68 > <SMR> 121.85 > <TPSA> 130.00 > <Fsp3Carbons> 0.48 > <Sp3Carbons> 11 > <MolecularComplexity> 70 $$$$ Alclometasone NPC 12051113412D 31 34 0 0 0 0 999 V2000 -3.0938 1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 2.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 0.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3793 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 1.8688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2359 1.8688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2359 2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 2.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.4563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8586 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 2.1237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2359 1.0438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9504 -0.1938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5227 -0.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 2.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 3.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 3.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 2.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 0.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 -0.7771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 0.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9504 1.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 1.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6648 0.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 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 30 9 1 0 0 0 0 9 5 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 20 28 1 0 0 0 0 28 19 1 0 0 0 0 30 28 1 0 0 0 0 11 30 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 18 12 1 0 0 0 0 12 19 1 0 0 0 0 19 8 1 0 0 0 0 18 16 1 0 0 0 0 8 16 1 0 0 0 0 3 21 2 0 0 0 0 9 10 1 1 0 0 0 11 22 1 1 0 0 0 12 13 1 1 0 0 0 18 14 1 1 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 6 0 0 0 18 25 1 6 0 0 0 19 26 1 6 0 0 0 20 27 1 6 0 0 0 28 29 1 1 0 0 0 30 31 1 6 0 0 0 M END > <Name> Alclometasone > <MolecularFormula> C22H29ClO5 > <MolecularWeight> 408.92 > <ExactMass> 408.1704 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 388.32 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 3.16 > <SMR> 106.65 > <TPSA> 94.83 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 50 $$$$ Cyprenorphine NPC 12051113412D 32 38 0 0 0 0 999 V2000 -0.5972 -0.2245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2364 0.5171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3103 -1.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4211 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 1.2132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9000 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.1498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0915 -1.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 1.7275 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5007 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -0.4018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3626 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -1.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 -0.3950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5706 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -1.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 1 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 14 21 1 0 0 0 0 16 22 1 6 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 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 22 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 6 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 20 24 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 1 0 0 0 M END > <Name> Cyprenorphine > <MolecularFormula> C26H33NO4 > <MolecularWeight> 423.54 > <ExactMass> 423.2410 > <HeavyAtoms> 31 > <Rings> 8 > <AromaticRings> 1 > <MolecularVolume> 392.74 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 4.88 > <SMR> 119.35 > <TPSA> 64.23 > <Fsp3Carbons> 0.69 > <Sp3Carbons> 18 > <MolecularComplexity> 64 $$$$ Ornoprostil NPC 12051113412D 33 33 0 0 0 0 999 V2000 3.6249 -2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9965 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7098 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4231 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9965 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -5.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 -5.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6790 -5.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4098 -5.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 -5.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 -5.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5215 -5.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -6.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 -6.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -5.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -4.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3856 -4.5767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4123 -3.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6326 -3.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 -4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -5.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -2.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -4.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -4.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6790 -4.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 12 22 2 0 0 0 0 2 10 2 0 0 0 0 13 20 1 6 0 0 0 2 3 1 0 0 0 0 15 21 1 6 0 0 0 7 11 2 0 0 0 0 23 24 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 6 7 1 0 0 0 0 13 14 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 23 1 0 0 0 0 25 1 1 6 0 0 0 24 22 1 1 0 0 0 3 4 1 0 0 0 0 23 28 1 6 0 0 0 14 15 1 0 0 0 0 26 29 2 0 0 0 0 25 30 1 1 0 0 0 23 31 1 1 0 0 0 13 32 1 1 0 0 0 15 33 1 1 0 0 0 M END > <Name> Ornoprostil > <MolecularFormula> C23H38O6 > <MolecularWeight> 410.54 > <ExactMass> 410.2668 > <HeavyAtoms> 29 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 436.28 > <RotatableBonds> 15 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.95 > <SMR> 112.20 > <TPSA> 100.90 > <Fsp3Carbons> 0.78 > <Sp3Carbons> 18 > <MolecularComplexity> 41 $$$$ Niperotidine NPC 12051113412D 30 32 0 0 0 0 999 V2000 -0.5737 -4.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -4.0913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 -3.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -4.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -4.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -3.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -4.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3302 -6.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9946 -7.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 -7.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 -3.6630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7193 -4.0239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5195 -2.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -5.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 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 18 19 1 0 0 0 0 19 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 20 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 14 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 8 30 1 0 0 0 0 5 30 1 0 0 0 0 M CHG 2 27 1 28 -1 M END > <Name> Niperotidine > <MolecularFormula> C20H26N4O5S > <MolecularWeight> 434.51 > <ExactMass> 434.1624 > <HeavyAtoms> 30 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 383.66 > <RotatableBonds> 12 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 9 > <SLogP> 3.33 > <SMR> 115.73 > <TPSA> 106.18 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 8 > <MolecularComplexity> 80 $$$$ Lopinavir NPC 12051113412D 46 49 0 0 0 0 999 V2000 0.8785 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 3.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 5.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 3.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 3.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 5.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 2.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 1.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 1.0043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2485 0.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4660 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -1.0582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1804 -1.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 -2.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 -2.7082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8949 -3.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 -4.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 -5.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -3.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -4.7707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -2.2957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6094 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -3.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -3.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 23 1 0 0 0 0 11 12 2 0 0 0 0 23 24 1 0 0 0 0 12 7 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 26 25 1 6 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 20 28 1 1 0 0 0 11 14 1 0 0 0 0 21 29 1 6 0 0 0 3 4 2 0 0 0 0 23 30 1 1 0 0 0 10 15 1 0 0 0 0 25 31 2 0 0 0 0 27 32 1 0 0 0 0 7 8 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 27 35 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 37 1 0 0 0 0 37 35 1 0 0 0 0 8 9 1 0 0 0 0 35 36 2 0 0 0 0 17 18 2 0 0 0 0 4 5 1 0 0 0 0 26 38 1 0 0 0 0 17 19 1 0 0 0 0 38 39 1 0 0 0 0 9 10 2 0 0 0 0 38 40 1 6 0 0 0 1 28 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 41 42 2 0 0 0 0 20 21 1 0 0 0 0 42 43 1 0 0 0 0 10 11 1 0 0 0 0 43 44 2 0 0 0 0 21 22 1 0 0 0 0 44 45 1 0 0 0 0 5 6 2 0 0 0 0 45 46 2 0 0 0 0 46 41 1 0 0 0 0 30 46 1 0 0 0 0 M END > <Name> Lopinavir > <MolecularFormula> C37H48N4O5 > <MolecularWeight> 628.80 > <ExactMass> 628.3625 > <HeavyAtoms> 46 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 622.79 > <RotatableBonds> 15 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 9 > <SLogP> 6.33 > <SMR> 183.05 > <TPSA> 120.00 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 16 > <MolecularComplexity> 71 $$$$ Temurtide NPC 12051113412D 39 39 0 0 0 0 999 V2000 4.1430 -3.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9651 -3.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7646 -2.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4670 -4.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -4.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -2.1259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7663 -2.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -7.1945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0347 -2.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 -2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 -4.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 -7.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 -7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 -5.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 -0.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -7.1945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -8.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -7.6037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3317 -7.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -8.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0459 -7.5959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -6.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 -8.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -8.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 -7.1867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4781 -7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 -6.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 -7.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -5.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 -5.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9025 -7.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9025 -8.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -7.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -6.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -8.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -8.0173 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 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 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 1 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 19 21 1 0 0 0 0 21 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 23 27 1 6 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 7 10 1 0 0 0 0 9 37 1 6 0 0 0 21 38 1 1 0 0 0 23 39 1 1 0 0 0 M END > <Name> Temurtide > <MolecularFormula> C20H34N4O12 > <MolecularWeight> 522.50 > <ExactMass> 522.2173 > <HeavyAtoms> 36 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 478.48 > <RotatableBonds> 13 > <HydrogenBondDonors> 9 > <HydrogenBondAcceptors> 16 > <SLogP> -2.10 > <SMR> 122.62 > <TPSA> 269.14 > <Fsp3Carbons> 0.75 > <Sp3Carbons> 15 > <MolecularComplexity> 58 $$$$ Tirofiban NPC 12051113412D 30 31 0 0 1 0 999 V2000 1.4528 -5.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -5.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -4.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -3.4238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -2.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 -4.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -3.0112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -2.1863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4051 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 3.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 5.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 5.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -2.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -0.9488 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 2 0 0 0 0 5 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 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 11 27 2 0 0 0 0 9 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > <Name> Tirofiban > <MolecularFormula> C22H36N2O5S > <MolecularWeight> 440.60 > <ExactMass> 440.2345 > <HeavyAtoms> 30 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 427.44 > <RotatableBonds> 13 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 5.46 > <SMR> 120.86 > <TPSA> 104.73 > <Fsp3Carbons> 0.68 > <Sp3Carbons> 15 > <MolecularComplexity> 79 $$$$ Ridogrel NPC 12051113412D 26 27 0 0 0 0 999 V2000 -0.6545 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 1.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 -0.0922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 2.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 2.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 -2.1523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -2.9780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -2.1523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -0.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -0.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 0.3339 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 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 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 11 15 2 0 0 0 0 13 17 2 0 0 0 0 M END > <Name> Ridogrel > <MolecularFormula> C18H17F3N2O3 > <MolecularWeight> 366.33 > <ExactMass> 366.1191 > <HeavyAtoms> 26 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 318.90 > <RotatableBonds> 9 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.41 > <SMR> 89.25 > <TPSA> 71.78 > <Fsp3Carbons> 0.28 > <Sp3Carbons> 5 > <MolecularComplexity> 56 $$$$ Cloprostenol NPC 12051113412D 29 30 0 0 0 0 999 V2000 1.8044 -1.6021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5779 -1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7450 -0.2658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2924 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 0.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -2.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8075 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 2.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -1.7144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4310 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 -1.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 -1.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2859 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2837 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0023 -1.7047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 -2.5403 0.0000 O 0 0 0 0 0 0 0 0 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 1 0 0 0 0 3 8 1 6 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 16 18 2 0 0 0 0 8 9 1 0 0 0 0 11 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 2 10 1 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 10 11 2 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 9 12 2 0 0 0 0 24 25 2 0 0 0 0 4 6 1 6 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 24 28 1 0 0 0 0 13 14 1 0 0 0 0 19 29 1 6 0 0 0 M END > <Name> Cloprostenol > <MolecularFormula> C22H29ClO6 > <MolecularWeight> 424.92 > <ExactMass> 424.1653 > <HeavyAtoms> 29 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 405.65 > <RotatableBonds> 11 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 6 > <SLogP> 4.34 > <SMR> 112.97 > <TPSA> 107.22 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 11 > <MolecularComplexity> 44 $$$$ Fibracillin NPC 12051113412D 38 41 0 0 0 0 999 V2000 4.1792 -3.1542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1792 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 -4.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -3.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 -2.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 -3.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -2.7458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7542 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -2.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0042 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -4.2341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2737 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -5.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -5.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0291 -3.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0337 -3.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -2.8992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 9 4 1 0 0 0 0 18 20 1 0 0 0 0 1 20 1 1 0 0 0 2 24 1 0 0 0 0 17 21 1 6 0 0 0 7 10 1 0 0 0 0 2 22 2 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 23 1 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 23 27 1 6 0 0 0 25 28 1 6 0 0 0 11 14 1 0 0 0 0 28 29 1 0 0 0 0 6 7 2 0 0 0 0 28 30 2 0 0 0 0 11 15 1 0 0 0 0 26 31 1 0 0 0 0 1 2 1 0 0 0 0 26 32 1 0 0 0 0 12 16 1 0 0 0 0 21 33 2 0 0 0 0 7 8 1 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 2 0 0 0 0 3 4 1 0 0 0 0 35 36 1 0 0 0 0 17 18 1 0 0 0 0 36 37 2 0 0 0 0 37 21 1 0 0 0 0 38 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 38 26 1 0 0 0 0 M END > <Name> Fibracillin > <MolecularFormula> C26H28ClN3O6S > <MolecularWeight> 546.04 > <ExactMass> 545.1387 > <HeavyAtoms> 37 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 480.18 > <RotatableBonds> 8 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 4.42 > <SMR> 141.70 > <TPSA> 125.04 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 10 > <MolecularComplexity> 70 $$$$ Cisapride NPC 12051113412D 32 34 0 0 1 0 999 V2000 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 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 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 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 1 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 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > <Name> Cisapride > <MolecularFormula> C23H29ClFN3O4 > <MolecularWeight> 465.95 > <ExactMass> 465.1831 > <HeavyAtoms> 32 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 418.54 > <RotatableBonds> 9 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 5.07 > <SMR> 125.02 > <TPSA> 86.05 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 10 > <MolecularComplexity> 74 $$$$ Mergocriptine NPC 12051113412D 47 53 0 0 0 0 999 V2000 1.8364 1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 1.9255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0135 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 0.6202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5620 2.3593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0135 2.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 2.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 1.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6040 0.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 1.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 3.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 1.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 2.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9687 0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 3.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 3.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 3.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -0.1013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2863 1.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -1.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -1.6539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0283 -1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 -1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -3.6281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -4.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -0.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 1.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -2.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 6 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 8 14 1 6 0 0 0 8 15 1 1 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 25 20 1 1 0 0 0 20 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 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 35 39 2 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 40 43 1 0 0 0 0 6 8 1 0 0 0 0 10 12 1 0 0 0 0 18 19 1 0 0 0 0 30 32 1 0 0 0 0 36 37 1 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 4 44 1 1 0 0 0 5 45 1 1 0 0 0 25 46 1 6 0 0 0 32 47 1 1 0 0 0 M END > <Name> Mergocriptine > <MolecularFormula> C33H43N5O5 > <MolecularWeight> 589.73 > <ExactMass> 589.3264 > <HeavyAtoms> 43 > <Rings> 7 > <AromaticRings> 1 > <MolecularVolume> 559.87 > <RotatableBonds> 5 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 10 > <SLogP> 4.95 > <SMR> 165.27 > <TPSA> 116.52 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 20 > <MolecularComplexity> 79 $$$$ Silicristin NPC 12051113412D 35 39 0 0 0 0 999 V2000 3.8185 0.2076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8185 -0.6174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5329 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -1.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3909 0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 -1.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 -1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 1.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 1.0326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8904 0.3652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6750 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 1.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 2.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 3 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 2 14 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 15 19 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 19 23 2 0 0 0 0 18 20 2 0 0 0 0 24 25 1 0 0 0 0 17 24 1 1 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 32 33 1 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 16 26 1 6 0 0 0 23 35 1 0 0 0 0 1 21 1 1 0 0 0 M END > <Name> Silicristin > <MolecularFormula> C25H22O10 > <MolecularWeight> 482.44 > <ExactMass> 482.1213 > <HeavyAtoms> 35 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 408.06 > <RotatableBonds> 4 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 10 > <SLogP> 2.98 > <SMR> 120.44 > <TPSA> 170.28 > <Fsp3Carbons> 0.24 > <Sp3Carbons> 6 > <MolecularComplexity> 49 $$$$ Nicodicodine NPC 12051113412D 32 37 0 0 0 0 999 V2000 5.4807 -0.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 -1.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1937 -0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 -3.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 -4.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -3.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -2.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -1.3544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9276 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -1.7645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3544 -2.5867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0602 -2.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7748 -2.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7787 -1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 -1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -5.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 -3.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -2.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -0.5256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -5.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -3.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 -2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -2.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -4.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 15 20 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 10 12 1 0 0 0 0 9 21 1 0 0 0 0 11 7 1 0 0 0 0 10 22 1 0 0 0 0 17 22 1 6 0 0 0 11 12 2 0 0 0 0 15 23 1 1 0 0 0 2 3 1 0 0 0 0 16 24 1 1 0 0 0 5 6 2 0 0 0 0 13 25 1 1 0 0 0 6 1 1 0 0 0 0 25 26 1 1 0 0 0 26 24 1 1 0 0 0 1 2 2 0 0 0 0 25 27 1 0 0 0 0 11 14 1 0 0 0 0 21 28 1 0 0 0 0 12 16 1 0 0 0 0 18 29 1 6 0 0 0 15 13 1 0 0 0 0 29 30 1 0 0 0 0 13 14 1 0 0 0 0 30 31 2 0 0 0 0 30 3 1 0 0 0 0 10 32 1 1 0 0 0 M END > <Name> Nicodicodine > <MolecularFormula> C24H27N2O4 > <MolecularWeight> 407.48 > <ExactMass> 407.1971 > <HeavyAtoms> 30 > <Rings> 6 > <AromaticRings> 1 > <MolecularVolume> 378.70 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 4.50 > <SMR> 112.41 > <TPSA> 62.96 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 12 > <MolecularComplexity> 64 $$$$ Apadenoson NPC 12051113412D 35 38 0 0 0 0 999 V2000 6.4230 0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 -1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -0.0749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3605 0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7145 0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 0.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -1.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8519 -1.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 1.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 2.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 2.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5662 -2.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8987 -2.8407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1537 -3.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9787 -3.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2336 -2.8407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0182 -2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1898 -1.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6313 -3.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4598 -3.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0729 -4.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6687 -4.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4636 -4.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 3 2 0 0 0 0 17 5 2 0 0 0 0 5 18 1 0 0 0 0 18 2 2 0 0 0 0 20 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 20 4 1 0 0 0 0 19 4 2 0 0 0 0 1 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 14 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 12 15 1 1 0 0 0 15 23 1 0 0 0 0 15 22 2 0 0 0 0 23 16 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 1 0 0 0 27 28 1 1 0 0 0 24 28 1 0 0 0 0 20 25 1 0 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 26 34 1 0 0 0 0 27 35 1 0 0 0 0 M END > <Name> Apadenoson > <MolecularFormula> C23H30N6O6 > <MolecularWeight> 486.52 > <ExactMass> 486.2227 > <HeavyAtoms> 35 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 432.84 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 12 > <SLogP> 1.03 > <SMR> 125.33 > <TPSA> 176.78 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 14 > <MolecularComplexity> 81 $$$$ Nitracrine NPC 12051113412D 24 26 0 0 0 0 999 V2000 -3.1664 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 0.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 -0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 0.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 1.5576 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3089 1.1567 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4254 2.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 20 24 1 0 0 0 0 8 24 2 0 0 0 0 16 24 1 0 0 0 0 M CHG 2 21 1 22 -1 M END > <Name> Nitracrine > <MolecularFormula> C18H20N4O2 > <MolecularWeight> 324.38 > <ExactMass> 324.1586 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 290.64 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 4.23 > <SMR> 98.54 > <TPSA> 71.30 > <Fsp3Carbons> 0.28 > <Sp3Carbons> 5 > <MolecularComplexity> 68 $$$$ Montirelin NPC 12051113412D 28 30 0 0 0 0 999 V2000 -0.5399 -3.9268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -4.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -4.7122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 -3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -2.6909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0084 -2.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 -1.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -3.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -3.9246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -3.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -3.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -2.1979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1293 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 -0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -0.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -2.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -2.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -2.1981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2640 -1.3731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -3.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 3 4 1 0 0 0 0 14 16 1 0 0 0 0 4 5 2 0 0 0 0 16 17 1 0 0 0 0 17 5 1 0 0 0 0 7 8 1 0 0 0 0 16 18 1 1 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 2 0 0 0 0 10 6 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 5 1 1 0 0 0 0 7 11 1 6 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 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 26 1 0 0 0 0 11 13 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 6 0 0 0 M END > <Name> Montirelin > <MolecularFormula> C17H24N6O4S > <MolecularWeight> 408.48 > <ExactMass> 408.1580 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 358.51 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 10 > <SLogP> 0.09 > <SMR> 104.96 > <TPSA> 150.28 > <Fsp3Carbons> 0.59 > <Sp3Carbons> 10 > <MolecularComplexity> 65 $$$$ Metrifudil NPC 12051113412D 27 30 0 0 0 0 999 V2000 1.9453 -3.9238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7707 -3.9238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0277 -3.1392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3580 -2.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -3.1392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2810 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 1.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -0.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 -1.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 -3.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -2.7288 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9777 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 -4.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -4.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 15 1 0 0 0 0 19 20 2 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 19 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 6 0 0 0 11 12 2 0 0 0 0 3 24 1 6 0 0 0 12 7 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 1 0 0 0 8 13 1 0 0 0 0 2 27 1 1 0 0 0 M END > <Name> Metrifudil > <MolecularFormula> C18H21N5O4 > <MolecularWeight> 371.39 > <ExactMass> 371.1594 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 309.50 > <RotatableBonds> 5 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 9 > <SLogP> 1.50 > <SMR> 98.86 > <TPSA> 127.62 > <Fsp3Carbons> 0.39 > <Sp3Carbons> 7 > <MolecularComplexity> 76 $$$$ Flutropium NPC 12051113412D 29 32 0 0 1 0 999 V2000 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3203 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -0.6046 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -3.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -3.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -4.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -2.7911 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 2 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 9 8 1 1 0 0 0 2 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 6 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 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 M CHG 1 2 1 M END > <Name> Flutropium > <MolecularFormula> C24H29FNO3+ > <MolecularWeight> 398.49 > <ExactMass> 398.2131 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 378.80 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 5.00 > <SMR> 111.35 > <TPSA> 46.53 > <Fsp3Carbons> 0.46 > <Sp3Carbons> 11 > <MolecularComplexity> 65 $$$$ Oxacillin NPC 12051113412D 29 32 0 0 0 0 999 V2000 0.6648 -0.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6648 0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -1.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -0.7432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 0.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -0.1598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4898 0.6652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 0.9201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7593 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -0.4148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 1.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 2.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 1.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -0.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 0 0 0 10 7 1 0 0 0 0 6 7 1 0 0 0 0 11 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 6 0 0 0 7 8 2 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 8 3 1 0 0 0 0 9 10 2 0 0 0 0 3 4 2 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 18 1 1 0 0 0 0 2 23 2 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 21 24 1 0 0 0 0 12 13 1 0 0 0 0 21 25 1 0 0 0 0 13 9 1 0 0 0 0 20 26 1 1 0 0 0 10 11 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 18 29 1 1 0 0 0 M END > <Name> Oxacillin > <MolecularFormula> C19H19N3O5S > <MolecularWeight> 401.44 > <ExactMass> 401.1045 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 340.36 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 8 > <SLogP> 3.04 > <SMR> 103.71 > <TPSA> 112.74 > <Fsp3Carbons> 0.37 > <Sp3Carbons> 7 > <MolecularComplexity> 74 $$$$ Betamethasone benzoate NPC 12051113412D 39 43 0 0 0 0 999 V2000 0.6895 0.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0400 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 0.1324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4160 0.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -0.6803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7542 0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 1.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 0.1324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7766 1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 2.1610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 2.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -0.6803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7542 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 0.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 -1.3421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 -2.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -1.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 6 0 0 0 20 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 6 9 1 0 0 0 0 15 19 1 0 0 0 0 26 29 1 0 0 0 0 28 32 2 0 0 0 0 34 35 1 0 0 0 0 3 37 1 6 0 0 0 6 38 1 6 0 0 0 15 39 1 6 0 0 0 M END > <Name> Betamethasone benzoate > <MolecularFormula> C29H33FO6 > <MolecularWeight> 496.57 > <ExactMass> 496.2261 > <HeavyAtoms> 36 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 475.25 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 4.90 > <SMR> 131.61 > <TPSA> 100.90 > <Fsp3Carbons> 0.55 > <Sp3Carbons> 16 > <MolecularComplexity> 52 $$$$ Dydrogesterone NPC 12051113412D 27 30 0 0 0 0 999 V2000 -0.3510 -0.1329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -0.5144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0663 -0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3510 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -0.1056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 0.7222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8703 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 0.9913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8993 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 2.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 2.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 0.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 1.1651 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 6 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 2 0 0 0 0 7 14 2 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 16 20 1 1 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 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 1 24 1 1 0 0 0 2 25 1 1 0 0 0 5 26 1 6 0 0 0 16 27 1 6 0 0 0 M END > <Name> Dydrogesterone > <MolecularFormula> C21H28O2 > <MolecularWeight> 312.45 > <ExactMass> 312.2089 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 329.44 > <RotatableBonds> 1 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 4.50 > <SMR> 90.79 > <TPSA> 34.14 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 15 > <MolecularComplexity> 34 $$$$ Ketoconazole NPC 12051113412D 37 41 0 0 0 0 999 V2000 1.1279 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 -3.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 -2.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -1.5271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -1.5336 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -3.0300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5912 -3.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 -3.8218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6771 -3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -3.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -3.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -4.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -4.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -4.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -4.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 -3.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6779 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 -4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4472 -5.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1414 -4.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 -4.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3638 -3.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8759 -5.2885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9160 -6.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6465 -6.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -6.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3016 -5.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5662 -4.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0749 -6.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1139 -7.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7692 -5.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 15 1 0 0 0 0 9 10 1 0 0 0 0 11 20 1 1 0 0 0 4 5 1 0 0 0 0 11 21 1 6 0 0 0 2 3 1 0 0 0 0 20 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 1 0 0 0 0 6 1 1 0 0 0 0 23 24 2 0 0 0 0 10 11 1 0 0 0 0 24 25 1 0 0 0 0 11 12 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 13 9 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 1 2 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 9 14 1 1 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 1 8 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 4 9 1 0 0 0 0 35 37 2 0 0 0 0 M END > <Name> Ketoconazole > <MolecularFormula> C26H28Cl2N4O4 > <MolecularWeight> 531.43 > <ExactMass> 530.1488 > <HeavyAtoms> 36 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 449.68 > <RotatableBonds> 7 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 8 > <SLogP> 6.20 > <SMR> 141.05 > <TPSA> 73.20 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 10 > <MolecularComplexity> 75 $$$$ Domitroban NPC 12051113412D 26 28 0 0 1 0 999 V2000 0.3324 -5.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -5.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -4.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -4.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -4.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -3.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 -2.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -2.0602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9106 -1.6699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6411 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -0.9495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9807 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -1.3997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1135 -0.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 -1.1046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 -1.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 M END > <Name> Domitroban > <MolecularFormula> C20H27NO4S > <MolecularWeight> 377.50 > <ExactMass> 377.1661 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 358.05 > <RotatableBonds> 8 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 4.95 > <SMR> 100.67 > <TPSA> 83.47 > <Fsp3Carbons> 0.55 > <Sp3Carbons> 11 > <MolecularComplexity> 58 $$$$ Cortisone acetate NPC 12051113412D 32 35 0 0 0 0 999 V2000 6.4119 -2.3984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4119 -3.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1947 -2.1448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6965 -1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 -1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 -3.6319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1947 -3.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6822 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0786 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 -2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 -3.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6965 -4.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7672 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -1.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -3.6319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9921 -4.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4350 -1.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -4.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 -3.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 -4.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -3.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6950 -1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 0.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -4.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -4.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 -4.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -2.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -4.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 18 20 1 0 0 0 0 25 28 1 0 0 0 0 2 30 1 6 0 0 0 6 31 1 1 0 0 0 12 32 1 6 0 0 0 M END > <Name> Cortisone acetate > <MolecularFormula> C23H30O6 > <MolecularWeight> 402.48 > <ExactMass> 402.2042 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 396.56 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 3.13 > <SMR> 104.69 > <TPSA> 97.74 > <Fsp3Carbons> 0.74 > <Sp3Carbons> 17 > <MolecularComplexity> 46 $$$$ Ciclacillin NPC 12051113412D 23 25 0 0 1 0 999 V2000 2.5600 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.6773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1477 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7310 0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 0.6549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 -1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 2.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 1.7573 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4620 2.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7169 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 3.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 5 19 1 6 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > <Name> Ciclacillin > <MolecularFormula> C15H23N3O4S > <MolecularWeight> 341.43 > <ExactMass> 341.1409 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 309.73 > <RotatableBonds> 3 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 1.71 > <SMR> 88.22 > <TPSA> 112.73 > <Fsp3Carbons> 0.80 > <Sp3Carbons> 12 > <MolecularComplexity> 62 $$$$ Meprednisone NPC 12051113412D 30 33 0 0 1 0 999 V2000 2.1405 0.0650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6556 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.3475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1565 -0.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1565 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -0.7600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2724 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -0.3475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5580 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 0.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 0.4775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8122 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 0.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1310 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 1.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 2.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 4 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 3 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 1 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 1 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 1 0 0 0 3 28 1 6 0 0 0 4 29 1 1 0 0 0 15 30 1 6 0 0 0 M END > <Name> Meprednisone > <MolecularFormula> C22H28O5 > <MolecularWeight> 372.45 > <ExactMass> 372.1937 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 370.47 > <RotatableBonds> 2 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 2.58 > <SMR> 99.60 > <TPSA> 91.67 > <Fsp3Carbons> 0.68 > <Sp3Carbons> 15 > <MolecularComplexity> 47 $$$$ Permethrin NPC 12051113412D 26 28 0 0 0 0 999 V2000 -3.4305 0.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5279 0.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9826 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -1.6324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -1.6324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 -1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 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 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 2 3 1 0 0 0 0 18 20 1 0 0 0 0 25 26 1 0 0 0 0 M END > <Name> Permethrin > <MolecularFormula> C21H20Cl2O3 > <MolecularWeight> 391.29 > <ExactMass> 390.0789 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 348.65 > <RotatableBonds> 7 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 6.11 > <SMR> 103.30 > <TPSA> 35.53 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 6 > <MolecularComplexity> 39 $$$$ Benazeprilat NPC 12051113412D 29 31 0 0 1 0 999 V2000 2.9756 1.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 3.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 1.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 0.2465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5884 0.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.4680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8259 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -1.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 1.6348 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 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 14 28 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > <Name> Benazeprilat > <MolecularFormula> C22H24N2O5 > <MolecularWeight> 396.44 > <ExactMass> 396.1685 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 372.47 > <RotatableBonds> 8 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 2.95 > <SMR> 109.38 > <TPSA> 106.94 > <Fsp3Carbons> 0.32 > <Sp3Carbons> 7 > <MolecularComplexity> 60 $$$$ Tifencillin NPC 12051113412D 24 26 0 0 1 0 999 V2000 3.2486 2.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 2.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 1.1699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4021 0.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 1.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 0.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0063 -0.4934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 -0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -0.6497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 0.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1867 -0.1650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 -2.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 24 14 1 0 0 0 0 20 14 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > <Name> Tifencillin > <MolecularFormula> C16H18N2O4S2 > <MolecularWeight> 366.46 > <ExactMass> 366.0708 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 315.72 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 2.84 > <SMR> 95.36 > <TPSA> 86.71 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 7 > <MolecularComplexity> 64 $$$$ Cefotiam NPC 12051113412D 34 37 0 0 1 0 999 V2000 0.4798 4.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 4.4345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 5.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 3.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 2.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 2.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.2905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.0530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.7720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0894 -1.1845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -0.7720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0334 -1.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -2.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -3.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -4.6520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -4.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 -5.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 -4.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 0.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 1.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.7030 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 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 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 24 29 1 0 0 0 0 19 30 1 0 0 0 0 15 30 1 0 0 0 0 30 31 2 0 0 0 0 14 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END > <Name> Cefotiam > <MolecularFormula> C18H23N9O4S3 > <MolecularWeight> 525.63 > <ExactMass> 525.1035 > <HeavyAtoms> 34 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 417.29 > <RotatableBonds> 10 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 13 > <SLogP> 0.77 > <SMR> 129.50 > <TPSA> 172.46 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 9 > <MolecularComplexity> 88 $$$$ Saquinavir NPC 12051113412D 52 56 0 0 0 0 999 V2000 -4.4749 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 -2.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -2.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -3.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -2.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -2.7124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2352 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -3.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -4.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -1.4773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.0641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6623 -1.4730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3759 -1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -1.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -2.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -2.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -1.0543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5130 -2.2911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8004 -2.6998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7980 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 -3.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 -3.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 -1.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 -3.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 -0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 0.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 0.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 23 1 0 0 0 0 8 9 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 9 10 2 0 0 0 0 22 26 1 1 0 0 0 10 5 1 0 0 0 0 23 27 1 1 0 0 0 25 28 1 0 0 0 0 2 3 1 0 0 0 0 9 11 1 0 0 0 0 3 6 2 0 0 0 0 25 30 1 0 0 0 0 28 32 1 0 0 0 0 31 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 4 2 0 0 0 0 13 14 1 0 0 0 0 4 1 1 0 0 0 0 31 36 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 14 15 1 0 0 0 0 31 37 1 1 0 0 0 32 38 1 1 0 0 0 15 16 2 0 0 0 0 30 39 1 6 0 0 0 26 40 1 0 0 0 0 14 17 1 0 0 0 0 40 41 2 0 0 0 0 5 6 1 0 0 0 0 41 42 1 0 0 0 0 17 18 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 18 19 2 0 0 0 0 44 45 2 0 0 0 0 45 40 1 0 0 0 0 6 7 1 0 0 0 0 39 46 1 0 0 0 0 18 20 1 0 0 0 0 39 47 2 0 0 0 0 46 48 1 0 0 0 0 15 21 1 0 0 0 0 48 49 1 0 0 0 0 7 8 2 0 0 0 0 48 50 1 0 0 0 0 21 22 1 0 0 0 0 48 51 1 0 0 0 0 1 2 2 0 0 0 0 14 52 1 1 0 0 0 M END > <Name> Saquinavir > <MolecularFormula> C38H50N6O5 > <MolecularWeight> 670.84 > <ExactMass> 670.3843 > <HeavyAtoms> 49 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 649.73 > <RotatableBonds> 13 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 11 > <SLogP> 5.09 > <SMR> 191.75 > <TPSA> 166.75 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 19 > <MolecularComplexity> 72 $$$$ Topiramate NPC 12051113412D 24 26 0 0 0 0 999 V2000 0.2664 0.0344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4161 0.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9280 0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 0.1632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1676 1.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -1.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -0.6719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9218 0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -0.9474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 -0.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -1.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -1.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -0.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -0.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 16 17 1 0 0 0 0 11 23 1 6 0 0 0 2 24 1 1 0 0 0 M END > <Name> Topiramate > <MolecularFormula> C12H21NO8S > <MolecularWeight> 339.36 > <ExactMass> 339.0988 > <HeavyAtoms> 22 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 278.91 > <RotatableBonds> 3 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 9 > <SLogP> 2.97 > <SMR> 75.70 > <TPSA> 125.89 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 12 > <MolecularComplexity> 64 $$$$ Solifenacin NPC 12051113412D 28 32 0 0 0 0 999 V2000 2.8330 -2.0987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2455 -2.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 -1.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 -2.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1790 -1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5721 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 -0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 6 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 26 27 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 22 13 1 6 0 0 0 22 28 1 1 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 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 1 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 11 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 M END > <Name> Solifenacin > <MolecularFormula> C23H26N2O2 > <MolecularWeight> 362.46 > <ExactMass> 362.1994 > <HeavyAtoms> 27 > <Rings> 6 > <AromaticRings> 2 > <MolecularVolume> 340.16 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.29 > <SMR> 107.04 > <TPSA> 32.78 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 10 > <MolecularComplexity> 54 $$$$ Thiamine disulfide NPC 12051113412D 38 39 0 0 0 0 999 V2000 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 S 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 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 -1.4289 -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 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 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 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 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 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 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 27 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > <Name> Thiamine disulfide > <MolecularFormula> C24H34N8O4S2 > <MolecularWeight> 562.71 > <ExactMass> 562.2144 > <HeavyAtoms> 38 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 511.02 > <RotatableBonds> 13 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 12 > <SLogP> 2.84 > <SMR> 150.54 > <TPSA> 184.68 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 10 > <MolecularComplexity> 70 $$$$ Reserpine NPC 12051113412D 47 52 0 0 0 0 999 V2000 -1.8741 0.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7062 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 1.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 0.2967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 -0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8060 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.2822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4522 -0.9551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3559 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 -1.1794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1361 -1.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4232 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -0.5863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5535 -2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 -1.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -2.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2483 1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 -0.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 1.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 1.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 0.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -1.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -1.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 -1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 -0.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -0.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 1.2338 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 21 26 1 0 0 0 0 22 27 1 1 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 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 32 34 2 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 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 40 43 1 0 0 0 0 41 44 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 37 38 1 0 0 0 0 1 45 1 1 0 0 0 9 46 1 6 0 0 0 13 47 1 6 0 0 0 M END > <Name> Reserpine > <MolecularFormula> C33H40N2O9 > <MolecularWeight> 608.68 > <ExactMass> 608.2734 > <HeavyAtoms> 44 > <Rings> 6 > <AromaticRings> 2 > <MolecularVolume> 560.85 > <RotatableBonds> 10 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 11 > <SLogP> 5.43 > <SMR> 163.85 > <TPSA> 114.02 > <Fsp3Carbons> 0.52 > <Sp3Carbons> 17 > <MolecularComplexity> 66 $$$$ Methysergide NPC 12051113412D 27 30 0 0 0 0 999 V2000 -1.1414 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 -0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 -2.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -2.5447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -0.4828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4172 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -3.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -0.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.1689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0172 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 2.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 1.9792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4585 2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -0.8966 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 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 1 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 13 2 0 0 0 0 16 17 1 0 0 0 0 11 27 1 1 0 0 0 M END > <Name> Methysergide > <MolecularFormula> C21H27N3O2 > <MolecularWeight> 353.46 > <ExactMass> 353.2103 > <HeavyAtoms> 26 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 335.36 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 3.08 > <SMR> 105.82 > <TPSA> 57.50 > <Fsp3Carbons> 0.48 > <Sp3Carbons> 10 > <MolecularComplexity> 70 $$$$ Ethynerone NPC 12051113412D 25 28 0 0 0 0 999 V2000 6.3525 -5.7898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3525 -6.6025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1584 -5.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6513 -5.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 -5.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -7.0284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8728 -5.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1584 -4.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -5.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 -7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -8.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -8.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -8.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5481 -4.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2251 -4.2522 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -6.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 -7.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 -6.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6220 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 6 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 7 20 3 0 0 0 0 20 21 1 0 0 0 0 6 22 1 1 0 0 0 2 23 1 6 0 0 0 3 1 1 0 0 0 0 1 2 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 24 25 1 0 0 0 0 M END > <Name> Ethynerone > <MolecularFormula> C20H23ClO2 > <MolecularWeight> 330.85 > <ExactMass> 330.1387 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 324.71 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.41 > <SMR> 91.23 > <TPSA> 37.30 > <Fsp3Carbons> 0.65 > <Sp3Carbons> 13 > <MolecularComplexity> 44 $$$$ Cefazedone NPC 12051113412D 35 38 0 0 0 0 999 V2000 4.0463 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.5640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 1.0211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -0.4940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3251 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 -0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -1.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 0.5737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -2.1868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -0.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 -0.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 -1.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 0.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.4940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1884 -0.9065 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 0.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 1.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 1.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 0.3310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -1.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 13 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 5 1 2 0 0 0 0 18 20 2 0 0 0 0 7 19 1 6 0 0 0 9 10 1 0 0 0 0 23 21 1 1 0 0 0 22 23 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 6 7 1 0 0 0 0 11 12 2 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 22 27 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 2 0 0 0 0 13 8 1 0 0 0 0 6 28 2 0 0 0 0 27 29 1 0 0 0 0 9 14 1 0 0 0 0 29 30 1 0 0 0 0 7 23 1 0 0 0 0 29 31 2 0 0 0 0 10 15 2 0 0 0 0 26 32 1 0 0 0 0 22 6 1 0 0 0 0 32 33 1 0 0 0 0 33 1 1 0 0 0 0 11 16 1 0 0 0 0 3 34 1 0 0 0 0 7 35 1 1 0 0 0 M END > <Name> Cefazedone > <MolecularFormula> C18H15Cl2N5O5S3 > <MolecularWeight> 548.44 > <ExactMass> 546.9612 > <HeavyAtoms> 33 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 409.86 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 10 > <SLogP> 3.89 > <SMR> 127.89 > <TPSA> 134.49 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 6 > <MolecularComplexity> 80 $$$$ Menatetrenone NPC 12051113412D 33 34 0 0 0 0 999 V2000 -5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 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 -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 -1.4289 -2.4750 0.0000 C 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 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 2.8579 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 2.8579 -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 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 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 21 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > <Name> Menatetrenone > <MolecularFormula> C31H40O2 > <MolecularWeight> 444.65 > <ExactMass> 444.3028 > <HeavyAtoms> 33 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 500.42 > <RotatableBonds> 11 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 8.92 > <SMR> 140.82 > <TPSA> 34.14 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 13 > <MolecularComplexity> 33 $$$$ Eclanamine NPC 12051113412D 21 22 0 0 0 0 999 V2000 5.3137 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -5.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 -6.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -4.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -3.8921 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 4.9195 -3.0656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0974 -2.9757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9275 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 -1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -3.5900 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5459 -4.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -3.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 -3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 -2.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 -2.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 -3.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7537 -4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 -4.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8547 -3.3429 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8035 -2.0709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 11 1 6 0 0 0 6 5 1 1 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 5 14 1 0 0 0 0 M END > <Name> Eclanamine > <MolecularFormula> C16H22Cl2N2O > <MolecularWeight> 329.26 > <ExactMass> 328.1109 > <HeavyAtoms> 21 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 300.39 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 4.79 > <SMR> 90.38 > <TPSA> 23.55 > <Fsp3Carbons> 0.56 > <Sp3Carbons> 9 > <MolecularComplexity> 52 $$$$ Delmadinone acetate NPC 12051113412D 31 34 0 0 0 0 999 V2000 3.0682 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 2.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.8275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9099 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -0.2524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0741 -0.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0741 -1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -2.7274 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 -1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -1.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 -0.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5031 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -0.2524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7886 0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 0.5726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5816 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 2.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -1.0774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -1.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 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 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 9 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 5 24 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 1 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 21 29 1 6 0 0 0 9 30 1 1 0 0 0 8 31 1 6 0 0 0 5 4 1 6 0 0 0 M END > <Name> Delmadinone acetate > <MolecularFormula> C23H27ClO4 > <MolecularWeight> 402.91 > <ExactMass> 402.1598 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 391.55 > <RotatableBonds> 3 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 4.81 > <SMR> 107.01 > <TPSA> 60.44 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 14 > <MolecularComplexity> 42 $$$$ Enprostil NPC 12051113412D 29 30 0 0 1 0 999 V2000 -0.4226 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -9.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -9.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 -9.9870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7613 -9.6515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9328 -8.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 -8.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8890 -7.7826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2759 -7.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -6.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6297 -6.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8013 -5.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5859 -5.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1990 -5.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0275 -6.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 -7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 -10.2646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1338 -10.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 -10.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 -10.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -11.3595 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 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 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 23 24 2 0 0 0 0 19 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 11 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > <Name> Enprostil > <MolecularFormula> C23H28O6 > <MolecularWeight> 400.46 > <ExactMass> 400.1886 > <HeavyAtoms> 29 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 402.46 > <RotatableBonds> 11 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.46 > <SMR> 109.73 > <TPSA> 93.06 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 10 > <MolecularComplexity> 44 $$$$ Tosifen NPC 12051113412D 24 25 0 0 0 0 999 V2000 -2.0965 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -0.2857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8984 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 0.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 -0.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 -0.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 0.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -0.3062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9974 0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 -1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 15 24 1 6 0 0 0 M END > <Name> Tosifen > <MolecularFormula> C17H20N2O3S > <MolecularWeight> 332.42 > <ExactMass> 332.1195 > <HeavyAtoms> 23 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 304.54 > <RotatableBonds> 6 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 3.98 > <SMR> 90.20 > <TPSA> 75.27 > <Fsp3Carbons> 0.24 > <Sp3Carbons> 4 > <MolecularComplexity> 60 $$$$ Detajmium bitartrate NPC 12051113412D 33 38 0 0 1 0 999 V2000 -1.1483 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 0.2805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9568 0.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9299 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3941 0.5609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9518 1.2006 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9005 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -0.2567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0701 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -1.1418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7136 -0.4411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5431 -0.9530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9393 -1.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -0.3736 0.0000 N 0 3 2 0 0 0 0 0 0 0 0 0 0.3145 -0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 0.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8509 -0.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 0.6956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 2.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -0.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2548 -1.2397 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 6 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 8 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 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 6 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 1 0 0 0 16 20 1 0 0 0 0 20 21 1 6 0 0 0 18 22 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 6 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 27 30 1 0 0 0 0 30 31 1 0 0 0 0 22 32 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 6 0 0 0 M CHG 1 22 1 M END > <Name> Detajmium bitartrate > <MolecularFormula> C27H42N3O3+ > <MolecularWeight> 456.64 > <ExactMass> 456.3226 > <HeavyAtoms> 33 > <Rings> 7 > <AromaticRings> 1 > <MolecularVolume> 439.57 > <RotatableBonds> 7 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 6 > <SLogP> 4.63 > <SMR> 133.85 > <TPSA> 67.17 > <Fsp3Carbons> 0.78 > <Sp3Carbons> 21 > <MolecularComplexity> 70 $$$$ Etynodiol NPC 12051113412D 26 29 0 0 0 0 999 V2000 2.3362 -2.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3362 -1.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6217 -2.7281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1208 -2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -1.2357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6217 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -2.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6217 -3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 -0.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -2.7281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9072 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -2.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -3.5531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9507 -3.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -3.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -1.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -3.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 -1.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -0.5060 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 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 6 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 5 10 1 0 0 0 0 8 13 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 1 22 1 6 0 0 0 3 23 1 1 0 0 0 8 24 1 6 0 0 0 14 25 1 1 0 0 0 11 26 3 0 0 0 0 M END > <Name> Etynodiol > <MolecularFormula> C20H28O2 > <MolecularWeight> 300.44 > <ExactMass> 300.2089 > <HeavyAtoms> 22 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 314.78 > <RotatableBonds> 0 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 2 > <SLogP> 3.86 > <SMR> 87.90 > <TPSA> 40.46 > <Fsp3Carbons> 0.80 > <Sp3Carbons> 16 > <MolecularComplexity> 40 $$$$ Fursultiamine NPC 12051113412D 26 27 0 0 0 0 999 V2000 -2.3514 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -0.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -0.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -1.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 1.0102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 -1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4961 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -0.6240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -0.2068 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 0.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 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 1 0 0 0 0 6 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 16 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 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 8 11 1 0 0 0 0 25 26 1 0 0 0 0 M END > <Name> Fursultiamine > <MolecularFormula> C17H26N4O3S2 > <MolecularWeight> 398.54 > <ExactMass> 398.1446 > <HeavyAtoms> 26 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 361.23 > <RotatableBonds> 9 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 3.64 > <SMR> 108.20 > <TPSA> 103.64 > <Fsp3Carbons> 0.59 > <Sp3Carbons> 10 > <MolecularComplexity> 74 $$$$ Pirarubicin NPC 12051113412D 45 50 0 0 1 0 999 V2000 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 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 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 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 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 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3848 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -1.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -0.7050 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 1.4289 -1.6500 0.0000 O 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 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 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 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 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 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 6 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 18 32 1 0 0 0 0 13 33 1 1 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 7 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 4 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 3 45 1 0 0 0 0 M END > <Name> Pirarubicin > <MolecularFormula> C32H37NO12 > <MolecularWeight> 627.64 > <ExactMass> 627.2316 > <HeavyAtoms> 45 > <Rings> 6 > <AromaticRings> 2 > <MolecularVolume> 558.92 > <RotatableBonds> 7 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 13 > <SLogP> 3.84 > <SMR> 158.26 > <TPSA> 208.44 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 17 > <MolecularComplexity> 66 $$$$ Montelukast NPC 12051113412D 41 45 0 0 0 0 999 V2000 3.7731 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -4.0244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9061 0.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -4.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -5.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 -4.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -5.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -4.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -4.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -4.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -5.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 -4.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -3.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 -5.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -4.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 -5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 -2.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 -4.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -3.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 -3.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -4.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 -4.4339 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 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 6 1 6 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 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 16 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 2 3 1 0 0 0 0 17 20 2 0 0 0 0 26 28 1 0 0 0 0 35 36 2 0 0 0 0 39 40 1 0 0 0 0 M END > <Name> Montelukast > <MolecularFormula> C35H36ClNO3S > <MolecularWeight> 586.18 > <ExactMass> 585.2104 > <HeavyAtoms> 41 > <Rings> 5 > <AromaticRings> 4 > <MolecularVolume> 545.43 > <RotatableBonds> 12 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 9.23 > <SMR> 171.74 > <TPSA> 70.42 > <Fsp3Carbons> 0.31 > <Sp3Carbons> 11 > <MolecularComplexity> 61 $$$$ Mitomycin NPC 12051113412D 26 29 0 0 0 0 999 V2000 5.5050 -5.6128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0327 -6.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -5.8621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9907 -4.9594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9749 -4.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 -6.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -6.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -6.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0166 -6.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 -5.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 -4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -6.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -4.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -3.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -6.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -7.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -5.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -2.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -6.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 -4.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 -2.6001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -2.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -7.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8780 -5.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 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 20 23 1 0 0 0 0 20 24 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 16 18 2 0 0 0 0 8 25 1 6 0 0 0 1 2 1 0 0 0 0 3 26 1 6 0 0 0 M END > <Name> Mitomycin > <MolecularFormula> C15H18N4O5 > <MolecularWeight> 334.33 > <ExactMass> 334.1277 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 293.37 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> -0.22 > <SMR> 82.63 > <TPSA> 146.89 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 8 > <MolecularComplexity> 66 $$$$ Descinolone acetonide NPC 12051113412D 33 37 0 0 0 0 999 V2000 1.2109 0.7517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4263 0.4845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6958 0.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7475 1.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 1.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -0.3282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2852 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -0.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0089 0.4845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9373 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -0.3282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2852 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 0.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -0.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0089 -1.0918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 -1.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 -0.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 0.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 1 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 9 10 1 0 0 0 0 14 17 1 0 0 0 0 22 23 1 0 0 0 0 27 28 1 0 0 0 0 6 30 1 6 0 0 0 14 31 1 6 0 0 0 6 32 1 0 0 0 0 2 6 1 0 0 0 0 1 2 1 0 0 0 0 32 3 1 0 0 0 0 1 3 1 0 0 0 0 13 33 1 1 0 0 0 M END > <Name> Descinolone acetonide > <MolecularFormula> C24H31FO5 > <MolecularWeight> 418.50 > <ExactMass> 418.2156 > <HeavyAtoms> 30 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 401.42 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.88 > <SMR> 109.75 > <TPSA> 76.97 > <Fsp3Carbons> 0.75 > <Sp3Carbons> 18 > <MolecularComplexity> 52 $$$$ Dromostanolone propionate NPC 12051113412D 29 32 0 0 0 0 999 V2000 0.0968 -0.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6151 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -0.2820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0968 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -0.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6151 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 0.5326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5921 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -1.5209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0421 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 0.7917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8914 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -0.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8484 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 -1.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 1.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -2.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -1.0789 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 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 18 21 1 6 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 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 20 1 0 0 0 0 1 27 1 1 0 0 0 10 28 1 6 0 0 0 3 29 1 6 0 0 0 M END > <Name> Dromostanolone propionate > <MolecularFormula> C23H36O3 > <MolecularWeight> 360.53 > <ExactMass> 360.2664 > <HeavyAtoms> 26 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 378.11 > <RotatableBonds> 3 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 5.45 > <SMR> 101.96 > <TPSA> 43.37 > <Fsp3Carbons> 0.91 > <Sp3Carbons> 21 > <MolecularComplexity> 34 $$$$ Enalapril NPC 12051113412D 27 28 0 0 1 0 999 V2000 -1.3879 2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 1.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.3059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7239 -0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 0.2809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4408 1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -0.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 0.2560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -0.0926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7603 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 -1.1710 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 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 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 9 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 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 1 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 6 4 1 1 0 0 0 M END > <Name> Enalapril > <MolecularFormula> C20H28N2O5 > <MolecularWeight> 376.45 > <ExactMass> 376.1998 > <HeavyAtoms> 27 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 369.05 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 3.03 > <SMR> 102.67 > <TPSA> 95.94 > <Fsp3Carbons> 0.55 > <Sp3Carbons> 11 > <MolecularComplexity> 57 $$$$ Ibacitabine NPC 12051113412D 17 18 0 0 0 0 999 V2000 7.3071 -5.6612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3446 -3.8851 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 6.2912 -5.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -6.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -3.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0536 -3.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 -5.6612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6503 -6.4350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6389 -2.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -3.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 -2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -5.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -7.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3446 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -5.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 -1.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 -2.2432 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 M END > <Name> Ibacitabine > <MolecularFormula> C9H12IN3O4 > <MolecularWeight> 353.11 > <ExactMass> 352.9872 > <HeavyAtoms> 17 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 214.16 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 0.83 > <SMR> 68.87 > <TPSA> 112.67 > <Fsp3Carbons> 0.56 > <Sp3Carbons> 5 > <MolecularComplexity> 73 $$$$ Biapenem NPC 12051113412D 26 29 0 0 0 0 999 V2000 0.3141 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 0.0912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9555 -0.1638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9555 -0.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8211 2.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.4439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 1.0314 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3720 0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -0.5763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -2.6414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5102 0.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5417 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 -1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 0.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 0.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 12 13 1 0 0 0 0 7 4 1 0 0 0 0 14 16 1 0 0 0 0 16 1 1 0 0 0 0 8 9 1 0 0 0 0 2 17 1 0 0 0 0 2 5 1 0 0 0 0 17 18 2 0 0 0 0 4 5 1 0 0 0 0 17 19 1 0 0 0 0 1 2 2 0 0 0 0 7 20 1 0 0 0 0 11 10 1 0 0 0 0 20 21 1 0 0 0 0 10 8 2 0 0 0 0 6 22 2 0 0 0 0 9 12 2 0 0 0 0 3 23 1 1 0 0 0 11 12 1 0 0 0 0 7 24 1 1 0 0 0 20 25 1 6 0 0 0 4 3 1 0 0 0 0 4 26 1 6 0 0 0 M CHG 2 12 1 19 -1 M END > <Name> Biapenem > <MolecularFormula> C15H18N4O4S > <MolecularWeight> 350.39 > <ExactMass> 350.1049 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 292.19 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 8 > <SLogP> -0.40 > <SMR> 85.16 > <TPSA> 102.37 > <Fsp3Carbons> 0.60 > <Sp3Carbons> 9 > <MolecularComplexity> 68 $$$$ Orotirelin NPC 12051113412D 28 30 0 0 0 0 999 V2000 2.1016 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -4.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -4.5571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 -3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -1.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -1.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1424 -1.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -1.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 -0.7259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -0.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -2.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 -1.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -1.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4327 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -0.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 -0.2249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -3.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 16 18 2 0 0 0 0 8 9 1 0 0 0 0 14 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 2 0 0 0 0 10 6 1 0 0 0 0 19 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 6 7 1 0 0 0 0 22 23 1 0 0 0 0 23 10 1 0 0 0 0 11 12 2 0 0 0 0 23 24 2 0 0 0 0 12 13 1 0 0 0 0 9 25 1 6 0 0 0 2 3 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 1 2 1 0 0 0 0 22 28 1 6 0 0 0 28 2 1 0 0 0 0 M END > <Name> Orotirelin > <MolecularFormula> C16H19N7O5 > <MolecularWeight> 389.37 > <ExactMass> 389.1448 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 326.31 > <RotatableBonds> 6 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 12 > <SLogP> -0.21 > <SMR> 96.68 > <TPSA> 186.90 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 6 > <MolecularComplexity> 65 $$$$ Rivaroxaban NPC 12051113412D 29 32 0 0 0 0 999 V2000 -0.1917 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -2.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -3.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -3.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -2.4992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -3.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 -2.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -2.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 -2.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6073 -2.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 -1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 -3.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 -1.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -1.0671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 -3.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 -3.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1543 -3.6725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7711 -3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4379 -2.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6162 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5773 -3.2984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -4.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 1 6 1 0 0 0 0 15 18 1 1 0 0 0 8 9 1 0 0 0 0 17 19 2 0 0 0 0 2 3 1 0 0 0 0 6 20 2 0 0 0 0 9 10 2 0 0 0 0 18 21 1 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 5 6 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 23 2 0 0 0 0 10 13 1 0 0 0 0 25 28 1 0 0 0 0 13 14 1 0 0 0 0 22 29 2 0 0 0 0 M END > <Name> Rivaroxaban > <MolecularFormula> C19H18ClN3O5S > <MolecularWeight> 435.88 > <ExactMass> 435.0656 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 355.57 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 8 > <SLogP> 4.23 > <SMR> 111.85 > <TPSA> 92.32 > <Fsp3Carbons> 0.32 > <Sp3Carbons> 6 > <MolecularComplexity> 71 $$$$ Azidocillin NPC 12051113412D 27 29 0 0 0 0 999 V2000 0.6004 -5.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -6.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -7.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -5.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -5.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -5.8175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7106 -6.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.8974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8857 -5.8175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8857 -6.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -5.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -5.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -5.4029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7399 -4.5779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -3.7487 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7314 -2.9237 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.7475 -7.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -8.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 -7.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -7.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -6.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -4.9925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -5.5626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 -6.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -6.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 -6.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 1 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 14 5 1 0 0 0 0 14 15 1 1 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 2 3 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 6 0 0 0 18 19 2 0 0 0 0 10 11 1 0 0 0 0 18 20 1 0 0 0 0 5 6 2 0 0 0 0 11 21 2 0 0 0 0 6 1 1 0 0 0 0 13 22 2 0 0 0 0 7 23 1 6 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 24 7 1 0 0 0 0 9 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > <Name> Azidocillin > <MolecularFormula> C16H17N5O4S > <MolecularWeight> 375.40 > <ExactMass> 375.1001 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 324.93 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 9 > <SLogP> 2.82 > <SMR> 96.04 > <TPSA> 135.47 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 7 > <MolecularComplexity> 66 $$$$ Mubritinib NPC 12051113412D 34 37 0 0 0 0 999 V2000 9.2149 -2.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6998 -2.1383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4845 -2.3932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4845 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6998 -3.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 -2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9774 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9149 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -1.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -1.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 0.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 1.1718 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 2.3242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 2.5067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 16 17 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 18 22 1 0 0 0 0 23 24 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 29 30 1 0 0 0 0 25 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 28 31 1 0 0 0 0 24 25 1 0 0 0 0 19 23 1 0 0 0 0 17 21 1 0 0 0 0 13 16 1 0 0 0 0 9 10 1 0 0 0 0 1 6 1 0 0 0 0 M END > <Name> Mubritinib > <MolecularFormula> C25H23F3N4O2 > <MolecularWeight> 468.47 > <ExactMass> 468.1773 > <HeavyAtoms> 34 > <Rings> 4 > <AromaticRings> 4 > <MolecularVolume> 398.77 > <RotatableBonds> 11 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 6.06 > <SMR> 120.61 > <TPSA> 65.97 > <Fsp3Carbons> 0.24 > <Sp3Carbons> 6 > <MolecularComplexity> 62 $$$$ Oxazolam NPC 12051113412D 23 26 0 0 0 0 999 V2000 0.5976 -0.0832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0141 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 0.1056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6080 1.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 0.0008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 1 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 15 20 1 0 0 0 0 18 23 2 0 0 0 0 M END > <Name> Oxazolam > <MolecularFormula> C18H17ClN2O2 > <MolecularWeight> 328.79 > <ExactMass> 328.0979 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 285.03 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.07 > <SMR> 90.92 > <TPSA> 43.64 > <Fsp3Carbons> 0.28 > <Sp3Carbons> 5 > <MolecularComplexity> 67 $$$$ Cefpodoxime NPC 12051113412D 29 31 0 0 1 0 999 V2000 15.0975 -11.3011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0975 -10.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7988 -10.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4588 -10.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4588 -11.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7988 -11.7136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2725 -11.3011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2725 -10.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5300 -11.7136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8288 -11.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8288 -10.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5300 -10.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1275 -11.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2013 -10.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3850 -11.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0975 -12.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7663 -11.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0650 -11.3424 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 -10.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -10.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1275 -12.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8175 -9.8574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9025 -10.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6450 -10.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7988 -9.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0563 -8.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -8.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8288 -12.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8288 -13.7349 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 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 4 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 1 0 0 0 15 17 2 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 15 20 1 0 0 0 0 13 21 2 0 0 0 0 19 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > <Name> Cefpodoxime > <MolecularFormula> C15H17N5O6S2 > <MolecularWeight> 427.46 > <ExactMass> 427.0620 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 346.36 > <RotatableBonds> 7 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 11 > <SLogP> 0.60 > <SMR> 103.64 > <TPSA> 156.44 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 6 > <MolecularComplexity> 80 $$$$ Oxiglutatione NPC 12051113412D 44 43 0 0 0 0 999 V2000 4.7749 -1.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9328 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8967 -1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2314 -1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -1.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 -2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3080 -0.8727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2580 -2.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -1.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 -2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -2.8429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 -0.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4081 -0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9741 -0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -2.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6691 -0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 -1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -5.1494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4102 -5.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -5.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 -5.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -5.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 -5.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 -5.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 -6.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -4.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -5.5417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2266 -4.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 -5.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 -4.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -5.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -5.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -3.5904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -5.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -6.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 -4.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 -6.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 -4.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 10 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 14 1 0 0 0 0 8 2 2 0 0 0 0 9 4 2 0 0 0 0 10 15 1 0 0 0 0 11 5 2 0 0 0 0 12 7 2 0 0 0 0 13 16 1 0 0 0 0 14 6 1 0 0 0 0 15 17 1 0 0 0 0 17 5 1 0 0 0 0 18 4 1 0 0 0 0 10 19 1 6 0 0 0 20 7 1 0 0 0 0 10 21 1 1 0 0 0 1 22 1 6 0 0 0 23 35 1 1 0 0 0 24 23 1 0 0 0 0 25 23 1 0 0 0 0 26 32 1 0 0 0 0 27 25 1 0 0 0 0 28 24 1 0 0 0 0 29 36 1 0 0 0 0 30 24 2 0 0 0 0 31 26 2 0 0 0 0 32 37 1 0 0 0 0 33 27 2 0 0 0 0 34 29 2 0 0 0 0 35 38 1 0 0 0 0 36 28 1 0 0 0 0 37 39 1 0 0 0 0 39 27 1 0 0 0 0 40 26 1 0 0 0 0 32 41 1 6 0 0 0 42 29 1 0 0 0 0 32 43 1 1 0 0 0 23 44 1 6 0 0 0 16 38 1 0 0 0 0 M END > <Name> Oxiglutatione > <MolecularFormula> C20H32N6O12S2 > <MolecularWeight> 612.63 > <ExactMass> 612.1520 > <HeavyAtoms> 40 > <Rings> 0 > <AromaticRings> 0 > <MolecularVolume> 541.94 > <RotatableBonds> 21 > <HydrogenBondDonors> 10 > <HydrogenBondAcceptors> 18 > <SLogP> -1.59 > <SMR> 143.77 > <TPSA> 317.64 > <Fsp3Carbons> 0.60 > <Sp3Carbons> 12 > <MolecularComplexity> 45 $$$$