8113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 17 7 18 4 5 12 6 8 9 7 10 11 13 14 15 16 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 3.5915 -3.5918 0.0007 1.1997 -1.2001 2.4481 -2.4481 1.2214 1.2211 -1.2186 -1.2206 0.0116 2.4807 2.4942 -2.4847 -2.5018 4.3731 -3.5719 -0.3494 -0.3491 0.4525 -0.372 -0.3726 0.4953 0.4953 -1.0031 -1.052 -1.011 -1.0456 1.0623 1.1166 1.1446 1.112 1.156 0.2288 -0.8685 0.0029 -0.0029 0 -0.0191 0.019 0.0051 -0.0051 -0.9163 0.8421 0.9114 -0.8474 0.8172 0.9065 -0.8756 -0.9089 0.8667 0.0182 0.8189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FB100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.7306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575088979216673 14325111 11 18410573985151464130 14390081 3 18413105065282410017 5460574 1 9223231845006647617 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 127.34 5.96 0.75 0.58 0 0.03 0 -0.33 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 219.256 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 3 16 15 18 5 7 2 12 10 9 11 6 17 8 14 13 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.68 12 0.36 17 0.4 18 0.4 2 -0.68 3 -0.9 4 0.27 5 0.27 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 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 7 0 0 0 0 0 0 0 1 1