123991 1 2 3 4 5 6 7 8 9 10 11 8 8 7 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 6 6 5 11 5 4 7 8 5 6 9 10 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 -1.2549 -1.4486 1.3674 0.7348 -0.7537 1.355 2.3789 0.8235 2.4396 0.8194 -2.2359 -1.2013 1.0623 -1.1748 0.0336 0.0576 1.2226 -1.2167 -2.0285 1.2794 2.1661 -1.2057 0.0003 0 -0.0001 -0.0002 -0.0003 0.0003 0.0002 -0.0003 0.0007 0.0004 0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E45700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.5339 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9222355534318496386 16714656 1 17762626092372314470 20096714 4 18410577253627085009 21015797 1 9222971264903413700 21040471 1 18338516343900830273 24536 1 18338220639670860356 29004967 10 17901392508550501827 5943 1 16747836585797588712 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 106.76 1.92 1.4 0.57 0.05 0.1 0 -0.14 0 -0.1 0 -0.03 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 200.955 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 66.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.65 10 0.15 11 0.5 2 -0.57 3 -0.9 4 0.11 5 0.71 6 -0.3 7 0.4 8 0.4 9 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 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 5 anion 6 0 0 0 0 0 0 0 1 2