54679224 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 8 7 6 6 6 6 6 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 6 5 13 9 8 9 12 6 7 8 9 10 11 1 1 1 2 1 1 1 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 2.7971 1.5807 -2.8694 -1.1354 0.6414 1.1081 -0.6687 0.2123 -1.6663 -1.0467 0.4815 -1.7692 1.1145 -0.866 1.8631 0.2744 -1.2522 0.8526 -0.52 1.137 -1.516 0.0272 2.1529 -2.5654 -2.046 2.7169 0 0.0001 0.0001 0 0 0.0001 -0.0001 0 0 -0.0002 -0.0001 0 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034256B800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.5283 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18339081471613608814 16945 1 18410573946507437895 18185500 45 18266458702618138691 193761 8 18050567640357602342 21040471 1 18194401323339125025 23402655 69 17979335484091402733 23552423 10 18189335852048254262 241688 4 17691695484651599450 2748010 2 18265897041160155039 29004967 10 18336834073925026875 5084963 1 18201997711815460971 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 170.37 3.26 1.68 0.59 0 0.34 0 -0.37 0 -0.44 0 -0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 345.31 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.6 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.14 10 0.15 11 0.15 12 0.37 13 0.45 2 -0.53 3 -0.57 4 -0.54 5 0.08 6 0.14 7 -0.14 8 -0.04 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 donor 1 3 acceptor 1 4 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 9