136071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 3 9 4 10 4 5 6 7 11 8 12 8 13 14 10 15 16 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.1958 1.1959 0.0219 0.022 -1.1805 -1.1805 -2.3855 -2.3855 2.3482 2.3482 -1.1886 -1.1887 -3.3279 -3.3279 3.2338 3.2339 1.4198 -1.4198 0.7001 -0.7002 1.4027 -1.4028 0.6989 -0.6989 0.6673 -0.6673 2.4888 -2.4888 1.2392 -1.2392 1.2841 -1.2839 0.0007 0.0004 0.0004 0.0006 0 0.0001 -0.0006 -0.0003 -0.0006 -0.0007 -0.0001 0 -0.001 -0.0006 -0.0013 -0.0015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002138700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.0996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.337 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18410574010931811053 14325111 11 18410856559645324161 16945 1 18410573985209473415 18185500 45 18339359798210363047 193761 8 15744724098499132065 19973954 147 18410577283691693669 21040471 1 18410856512484950020 23402655 69 18268412552841878813 23552423 10 18261113010259429078 241688 4 18408039606697125593 2748010 2 18410574006642112037 29004967 10 18334581269062516658 369184 2 18410853261236794603 5084963 1 18272088292362327035 528886 8 18411414012098382187 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 3.48 1.62 0.6 0.33 0 0 0 0 -0.1 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 423.429 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.5 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 16 1 -0.16 10 -0.07 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.16 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.07 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 6 1 2 3 4 9 10 rings 6 3 4 5 6 7 8 rings 10 0 0 0 0 0 0 0 1 1