8117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 4 5 6 16 7 17 6 8 9 7 10 11 12 13 14 15 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 -0.0007 3.5668 -3.5664 1.1752 -1.1748 2.3909 -2.3909 1.1923 1.1894 -1.1923 -1.1894 2.3957 2.4045 -2.396 -2.4048 3.5531 -3.5526 -0.3967 0.2975 0.2978 0.4038 0.4032 -0.5028 -0.5029 1.0504 1.0516 1.05 1.0512 -1.1697 -1.1322 -1.1698 -1.1322 0.8216 0.8219 0 -0.0074 0.0074 0.0044 -0.0044 0.0089 -0.0089 -0.8814 0.8893 0.8812 -0.8892 -0.8596 0.9044 0.8596 -0.9044 -0.8264 0.8264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FB500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.4873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575084668405633 14325111 11 18410573985151607042 14390081 3 18411416211090177537 5460574 1 9295289443334261602 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 126.45 5.84 0.75 0.57 0 0.03 0 -0.17 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 219.076 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 84.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 11 18 15 1 19 3 13 2 10 9 5 14 17 16 8 12 7 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 9 1 -0.56 16 0.4 17 0.4 2 -0.68 3 -0.68 4 0.28 5 0.28 6 0.28 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 7 0 0 0 0 0 0 0 1 1