11173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 16 3 4 5 6 7 8 9 10 11 12 13 14 15 1 1 2 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 -2.5176 0.9465 -0.2839 2.1154 1.2967 -1.5571 -0.3968 2.8796 2.5625 1.828 2.0445 0.4466 1.7192 -1.9534 -1.442 -3.3398 -0.183 -0.0255 -0.5097 -0.9628 1.4272 0.2538 -1.5893 -0.7415 -0.8517 -2.0129 1.715 2.1013 1.6055 0.052 1.3333 0.3046 0.4912 -0.0208 -0.2753 0.1324 0.136 -0.4635 -0.3693 -0.6199 1.1258 0.014 -0.6107 0.0191 1.1307 -1.4639 -0.3552 0.3125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002BA500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.2405 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 17822001021662938663 139733 1 9294989298261374310 20096714 4 18199465635273610692 21040471 1 18124310764430560852 24536 1 18270101530738296991 29004967 10 18337388245229091162 5460574 1 10087636005090168294 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 3.05 1.18 0.69 1.23 0.35 0.01 -0.42 -0.4 -0.72 -0.04 0.12 0 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 206.904 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 78.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.68 16 0.4 2 -0.28 3 -0.29 4 0.14 5 0.14 6 0.42 7 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 3 1 1 acceptor 1 1 donor 3 2 4 5 hydrophobe 6 0 0 0 0 0 0 0 1 1