11016523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 53 53 8 7 6 6 6 6 6 6 6 1 1 1 2 3 4 4 5 6 6 7 7 7 9 10 11 8 9 10 6 14 12 8 9 8 10 12 11 11 13 1 1 1 1 1 3 1 2 2 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.6224 3.781 -1.8854 2.2633 -3.5058 1.333 -0.971 -0.029 1.7527 -0.5513 0.8105 -2.3756 1.1403 1.7981 3.0907 -1.1003 -2.9397 1.7479 0.567 0.7472 0.02 1.0488 -0.5831 -1.3102 -1.6117 0.3231 -2.6486 2.6019 -0.0002 0 -0.0002 -0.0005 0.0001 0.0005 0 0.0004 0.0003 -0.0002 -0.0001 0.0001 -0.0002 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A8194B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.5277 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410573976566810790 11206711 2 18193842539604383468 11680986 33 18196927984022147713 12423570 1 13516614091937294180 13140716 1 18410572924542741610 13380535 21 18266188403146189326 13380535 76 18341892952742213951 14911166 2 18410575041840273182 15042514 8 18409450262888778850 16945 1 18338517434980675078 193761 8 18122344846018996359 20510252 161 18127687124305993560 20588541 1 18341898437494312278 21501502 16 18265897036923411326 2334 1 18194683893674998918 23402539 116 18270387296382178879 23526114 1 18267024040852964502 23552423 10 18189335852127557406 23559900 14 18342177744488393710 2748010 2 18268428108495648814 43471831 8 17903637384650448818 5084963 1 18059289838398709712 53812653 8 18264491672258404994 54173680 148 18410294730784141562 68250623 7 18265899240289230318 7364860 26 17763746885489052596 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.91 4.78 3.66 0.68 2.83 0.61 0 -1.37 0 -2.06 0 0.04 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 506.052 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.3 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 -0.08 10 0.08 11 -0.15 12 0.48 13 0.15 14 0.45 2 -0.08 3 -0.08 4 -0.53 5 -0.56 6 0.08 7 0.07 8 0.08 9 0.08 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 6 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 donor 1 5 acceptor 6 6 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 3