998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 3 4 5 9 10 11 6 12 7 13 8 14 8 15 16 17 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.3787 0.2071 1.6089 -0.4425 -0.4541 -1.7535 -1.7651 -2.4147 2.6353 1.7965 1.7858 0.0624 0.0414 -2.2593 -2.28 -3.4354 3.6841 0.0579 -0.0182 -0.0368 1.1981 -1.2171 1.2156 -1.1997 0.0167 -0.0163 0.8253 -0.9332 2.1391 -2.1714 2.1627 -2.1332 0.0302 -0.0649 -1.2686 0.5268 1.0365 0.3167 0.2607 -0.1594 -0.2156 -0.4256 -0.0715 1.6868 1.6422 0.5186 0.4185 -0.3234 -0.4235 -0.7967 0.2694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003E600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.3365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18342174423486747546 12897270 3 18412546526455307710 15775835 57 17603590716133084140 16714656 1 18411135835830608579 16945 1 18411128139317792515 20201158 50 17560802113152591614 20645464 45 17845070987321363802 20653085 51 17458919153656363516 21040471 1 18195232339571185233 23552423 10 18261385710623222298 2748010 2 17977930604108340499 29004967 10 16271921631936665946 369184 2 18412819187969229450 5084963 1 17677318425183256122 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 3.59 1.28 0.94 1.32 0 0.08 -0.01 0.85 -0.71 -0.05 0.5 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 367.532 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 2 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.06 2 -0.14 3 0.2 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 2 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 2