1221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 13 13 13 5 10 11 12 23 12 11 20 9 21 22 8 9 14 15 10 11 12 16 13 17 18 19 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 6 7 12 16 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -2.8075 -0.3053 1.2982 2.868 -2.2716 2.8235 0.488 -0.7532 1.616 -1.8244 -1.0427 2.0132 -2.1022 0.2757 0.8193 1.3143 -3.0037 -2.2604 -1.2775 -2.7968 2.6123 3.5245 1.5536 0.0816 1.9962 0.7232 1.1212 1.3182 -1.5456 -0.887 -0.2955 -0.9722 -0.8233 1.1449 0.3892 -2.251 -1.891 -0.2972 -1.6117 -2.5838 -2.3805 -2.9054 2.1683 -2.4667 -1.6943 1.6042 0.502 -0.9695 1.6822 0.0933 0.0871 -0.5638 -1.0163 -0.4724 0.0285 0.123 -0.5017 0.5747 0.4329 -1.4056 -1.8815 0.8671 -0.0909 1.5082 0.1354 0.2463 -0.9462 0.1615 2.0297 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004C500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.6826 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18264481961216042507 12423570 1 12459967509006455503 12524768 44 18410852148882619015 13380535 21 18341342144855945470 15775835 57 17775281711599363292 16945 1 18192427476713428806 17844478 74 18341055215249728450 19973954 147 18412544292993224860 20201158 50 18057604261377657694 21501502 16 18343017783127943990 21922407 69 17241864589018672608 22802520 49 18339371785706932654 23388829 49 17765428034589162087 2748010 2 18411138051891666063 369184 2 17386272247134671593 5084963 1 18270389478135731741 54338 74 18115011022194929495 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 234.09 4 1.99 1.03 0.86 0.18 -0.16 0.56 -0.63 -0.53 0.2 0.27 -0.12 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 479.89 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 5 4 23 24 14 16 19 22 10 15 12 13 21 17 20 18 9 6 7 3 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.11 10 -0.06 11 0.62 12 0.66 13 0.14 2 -0.57 20 0.37 21 0.36 22 0.36 23 0.5 3 -0.65 4 -0.57 5 -0.39 6 -0.99 7 0.14 8 -0.12 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 12 anion 5 1 5 8 10 11 rings 13 1 0 1 0 0 0 0 1 2