278 1 2 3 4 5 6 7 8 9 10 11 12 15 8 8 8 8 8 7 6 1 1 1 1 1 1 1 1 2 3 4 6 7 7 7 2 3 4 5 8 9 10 8 8 11 12 1 1 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -1.1451 0.3165 -2.1477 -1.2608 -1.3935 1.5807 2.5568 1.4931 -3.1131 -2.0455 3.5129 2.4206 0.0102 -0.6831 -1.2581 0.5993 0.9999 1.2099 -0.8711 -0.007 -1.1011 1.1369 -0.5363 -1.8718 -0.0807 -0.1077 -0.0628 1.4206 -1.181 0.0971 -0.0691 -0.0165 -0.1381 1.6603 -0.0146 -0.1641 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000011600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -25.5735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.482 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20096714 4 18272094906796631056 21040471 1 17607225585409914885 24536 1 17989487398628275566 29004967 10 17824263923951298675 5084963 1 18409166636238252666 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 134.16 3.07 1.17 0.93 1.01 0 0.13 -0.63 -0.08 -0.1 -0.08 -0.5 0.28 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 239.71 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 2 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 1.51 10 0.5 11 0.37 12 0.37 2 -0.42 3 -0.77 4 -0.77 5 -0.7 6 -0.57 7 -0.8 8 0.78 9 0.5 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 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 4 1 3 4 5 anion 8 0 0 0 0 0 0 0 1 2