125468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 15 7 4 5 7 6 8 9 10 11 12 13 14 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 5 7 4 6 8 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.055 1.4255 -0.2464 -1.2444 -0.4102 -2.7157 1.1362 -1.0072 0.0042 0.1121 -1.4501 -3.167 -2.9741 -3.1757 2.9724 -0.7088 1.4726 -0.2737 0.6294 -1.7648 0.3593 0.286 1.6921 -2.2009 -2.1983 -2.0892 0.7235 -0.6946 0.8989 -0.3614 0.0134 -0.0079 0.0021 -0.0055 -0.0122 0.0101 0 -0.0118 0.903 -0.8721 -0.0836 -0.9181 0.1225 0.8444 0.0141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001EA1C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.2308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20096714 4 18410292527381100369 21040471 1 18338797921956574145 24536 1 18194666284287726484 29004967 10 18265055725833746747 5084963 1 18201435852899855297 5460574 1 9295280647125240329 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 2.89 1.47 0.59 1.05 0.42 0 -0.59 0.01 -0.26 -0.01 0.05 0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 246.577 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 83.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.65 15 0.5 2 -0.57 3 -0.12 4 -0.29 5 0.14 6 0.14 7 0.71 8 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 5 hydrophobe 1 6 hydrophobe 3 1 2 7 anion 7 0 0 0 1 1 0 0 1 1