6809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 8 8 9 9 10 10 11 6 7 6 7 12 5 6 8 7 9 10 13 11 14 11 15 16 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.6232 -1.6229 -2.0286 0.1223 0.1224 -1.2688 -1.2687 1.2925 1.2926 2.4912 2.4912 -3.0425 1.2929 1.293 3.4383 3.4384 -2.3093 2.3094 0.0001 -0.6943 0.6942 -1.1459 1.146 -1.4245 1.4245 -0.7052 0.7051 0.0001 -2.5081 2.5081 -1.2384 1.2382 0.0009 0.0005 -0.0003 -0.0004 -0.0003 -0.0004 -0.0002 -0.0002 0 0.0002 0.0003 0.0001 -0.0002 0.0002 0.0004 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A9900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.8748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18337956791493153572 12423570 1 9264323338925845610 12897270 3 18338797947900399422 16945 1 18410573989583561990 18185500 45 17979635959084967302 193761 8 18410575089137387782 19973954 147 18410576205971387524 20871998 184 18201159943979454751 21040471 1 18266741285880976036 23552423 10 18188773971536388894 23559900 14 18127700336459183838 241688 4 18194683889221529601 2748010 2 18051409866185097748 5084963 1 18058724685216664827 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 209.66 3.11 2.19 0.59 0.92 0 0 0 0 -0.95 0 0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 468.738 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.6 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 -0.57 10 -0.15 11 -0.15 12 0.37 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.57 3 -0.49 4 0.09 5 0.09 6 0.54 7 0.54 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 5 3 4 5 6 7 rings 6 4 5 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 2