10154017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 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 6 6 6 7 7 7 5 20 3 15 16 4 5 6 7 8 9 10 11 12 13 14 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 5 6 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -1.509 0.4397 -0.1046 1.053 -0.9175 -1.0295 2.068 0.6457 1.5949 -1.7347 -0.3132 -1.8674 -1.4486 -0.4883 1.0524 1.0122 2.848 1.6067 2.5616 -0.7993 1.5096 -1.4493 -0.4815 0.1527 0.5616 -1.235 0.9419 0.8148 -0.6358 0.0786 1.1002 -1.7044 -0.5621 -2.0273 -2.109 -0.9752 1.3349 1.797 0.3185 2.0792 0.0738 -0.9787 -0.0166 0.7953 -0.8067 0.9578 -0.0249 1.5697 1.3353 -1.3555 -1.5446 0.4291 1.7142 1.4887 -0.5011 -1.675 0.6362 -0.5265 -0.7756 0.415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009AF02100000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.2318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 13372059953713458736 16714656 1 18052545657623169084 20096714 4 18264753398849044000 21040471 1 18337096878784533136 24536 1 17534592049548534152 29004967 10 17320418312438497498 5084963 1 18046594894340205184 5943 1 16687393283107215235 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 133.21 2.02 1.52 1.03 1.22 0.33 -0.08 0.32 0.31 -0.66 -0.1 -0.11 -0.26 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 237.154 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 8 6 15 9 12 2 14 7 10 5 11 3 4 16 13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 15 0.36 16 0.36 2 -0.99 20 0.4 3 0.27 5 0.28 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 5 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 1 7 hydrophobe 7 1 0 1 0 0 0 0 1 1