6736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 8 9 9 10 3 5 11 3 4 6 7 5 8 12 9 13 10 14 15 16 17 10 18 19 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.8227 -0.2141 0.2707 -1.6348 -1.9786 0.7088 1.6377 -2.5805 2.0793 2.5343 -0.7776 -2.9405 0.37 1.993 -2.4329 -2.4324 -3.6206 2.7957 3.6031 1.7267 -0.4196 0.8901 -0.339 0.9932 -1.4843 1.1895 -1.4737 -1.1999 0.1171 2.7363 1.4869 -2.5165 2.2145 -2.097 -2.0978 -1.1313 -2.0172 0.3152 0 0.0001 0.0001 0.0001 0.0001 0.0001 -0.0001 -0.0002 0.0001 -0.0001 -0.0002 0 0.0001 -0.0003 -0.8883 0.887 0.0002 0.0001 -0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A5000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.7555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339912813851642474 11206711 2 18408325492483715828 12423570 1 11255017041348591370 12524768 44 18124880057845008631 12897270 3 18410009952876898854 14128692 85 18411987965879426086 16945 1 18266740169010072548 18185500 45 18265051319244838642 19973954 147 18411139099916173644 21040471 1 18050286959991929024 23402655 69 18268412565668706477 23552423 10 18260833687124643726 241688 4 18408323259121989592 2748010 2 18411134744682120652 29004967 10 18337112366346717483 369184 2 17168425965262885642 5084963 1 18272374195613882634 528886 8 18411132515604637017 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.81 3.46 1.79 0.61 0.17 0.02 0 -0.71 0 0.24 0 -0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 440.256 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 111.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 0.03 10 -0.15 11 0.27 12 0.15 13 0.15 14 0.15 18 0.15 19 0.15 3 -0.15 4 -0.18 5 -0.3 6 -0.15 7 -0.15 8 0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 5 1 2 3 4 5 rings 6 2 3 6 7 9 10 rings 10 0 0 0 0 0 0 0 1 1