11636795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 8 8 9 2 4 6 7 4 9 5 7 10 8 11 12 9 13 14 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.268 -1.538 0.9171 -0.2533 -1.57 0.9189 -2.308 2.0973 2.0041 -1.9378 0.8384 -3.3814 3.0575 2.9743 -0.6635 -1.1462 1.4324 0.7323 1.1328 -1.3911 -0.0585 -0.76 0.7219 2.1486 -2.4714 -0.1823 -1.2543 1.2455 -0.0001 0 0 -0.0003 -0.0001 -0.0001 0.0003 0.0001 0.0002 0 -0.0001 0.0006 0.0001 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B1903B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18410855451564620453 18185500 45 18338233756595986378 21040471 1 18266740371068733764 23552423 10 18333171669491509398 2748010 2 18410855473039450604 29004967 10 18335144176134810832 5084963 1 18343584053111943794 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 170.27 2.96 1.52 0.59 0.18 0.01 0 -0.09 0 -0.18 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 370.748 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.1 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 14 1 0.6 10 0.15 11 0.15 12 0.15 13 0.15 14 0.06 2 -0.71 3 -0.58 4 -0.03 5 -0.15 6 -0.18 7 0.14 8 -0.14 9 0.38 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 2 acceptor 1 3 acceptor 5 1 2 4 5 7 rings 6 1 3 4 6 8 9 rings 9 0 0 0 0 0 0 0 1 1