8471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 5 8 9 6 10 11 7 12 13 14 15 16 17 18 19 20 21 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 18 19 20 21 22 -0.0049 -1.3475 0.3812 0.9618 -2.3751 1.7748 0.6098 -1.3966 -1.6649 0.3363 -0.2857 1.0423 1.9588 -2.27 -2.3265 -3.3834 1.9054 2.5616 1.9399 0.3866 -0.2337 1.4616 0.0021 -0.3293 1.339 -0.9923 0.6596 1.7005 -2.3797 -0.3702 -1.3056 1.4338 2.0961 -1.0078 -0.7849 0.8226 1.6252 0.2665 1.4827 1.1954 2.7759 -2.375 -2.8226 -3.0525 0.1801 -0.2955 -0.2696 -0.2842 0.2281 0.2159 0.2254 -1.391 0.0842 -1.3619 0.1557 -1.3785 0.117 1.3063 -0.2845 0.0551 1.2815 -0.3528 0.0825 1.2979 -0.3129 0.0735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000211700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.5896 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 17401489741292082126 18185500 45 18123472678766857655 20096714 4 18341334499729976917 21040471 1 18194404630548481972 23552449 1 17258208567393688954 23552449 11 18190451680272579675 29004967 10 18119254960763082699 5943 1 14861441392328055467 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 139.08 2.39 2.36 0.67 1.34 1.02 -0.01 -1.02 0.19 -1.34 0.19 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 241.416 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 3 4 1 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 4 1 -0.81 2 0.27 3 0.27 4 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 1 1 1 cation 7 0 0 0 0 0 0 0 1 1