11266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 5 14 7 15 7 5 6 8 9 7 10 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 1 4 7 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.5008 -1.5044 -1.9812 1.2437 0.2386 2.6994 -1.197 1.0707 1.0853 0.3455 3.3646 2.9433 2.9073 0.4676 -2.4281 1.5678 -1.4038 0.7088 -0.642 0.1889 -0.3188 -0.101 -1.7098 -0.4748 -0.0007 -0.9725 0.7167 -0.4693 1.7396 -1.6109 -0.2054 -0.2513 0.4437 0.3869 -0.4127 0.0687 -0.0299 0.2083 1.46 -1.4862 0.6416 0.3255 -0.9954 0.7513 0.0062 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002C0200000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.0964 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.51 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 10447926187324959526 16714656 1 18338519621134697158 18185500 45 18334853913702699538 20096714 4 18410581716235151649 21040471 1 18197785405465327397 24536 1 18270667783479364415 29004967 10 16226055452865481360 5460574 1 9511455624093919474 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 2.99 1.23 0.66 1.15 0.14 0 -0.41 0.28 -0.27 -0.08 0 -0.01 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 231.044 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 4 5 6 1 8 2 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.68 14 0.4 15 0.5 2 -0.65 3 -0.57 5 0.34 7 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 6 hydrophobe 3 2 3 7 anion 7 1 0 1 0 0 0 0 1 1