6971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 12 22 11 12 5 11 16 6 7 8 12 9 14 10 15 10 17 18 13 19 20 21 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -2.5012 3.0326 -0.5525 1.2658 0.1199 -1.1532 0.2637 -2.2824 -0.8654 -2.1384 2.6036 -1.3392 3.5466 1.2098 -3.2877 1.1073 -0.755 -3.0172 3.3781 4.5812 3.3814 -2.619 -2.0569 1.0917 -2.4998 -0.4675 0.3326 -0.2365 1.7201 0.582 2.5385 1.9695 -0.0574 -1.6822 -1.2342 2.2408 0.171 -1.4718 3.6192 2.6071 -1.8253 -0.8802 -1.8597 -3.0308 0.553 0.0711 -0.5298 0.0224 -0.0055 -0.0392 -0.0005 -0.0681 -0.0292 -0.063 0.0562 -0.046 0.0786 0.0241 -0.1087 0.02 -0.0263 -0.0887 0.9831 0.0725 -0.8032 0.5446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B3B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.5978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 17978791207752989108 12716758 59 18339917121899084048 13024252 1 14562823101079747805 13380535 76 18123746452772079199 15669948 3 18409727353135747214 16945 1 18265335014598334984 193761 8 18122342647317968421 20510252 161 18200591376351469096 20645476 183 17896905178222286486 20711985 365 18410011031240783142 20871998 184 18343586260783364255 20871998 22 18194410119521980539 2334 1 18338797934967959692 23402539 116 18270103622582731269 23526114 1 17185594057667678564 23552423 10 18188492513718701804 23559900 14 18127411147642074910 2748010 2 18411979199666493645 54173680 148 18409450288610577067 5706482 22 18122894344145344403 6333449 129 18411696565185957872 7364860 26 17476360981543644761 81228 2 18337381729579093441 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 4.45 2.79 0.62 4.36 0.67 0 0.01 -0.23 -1.65 0.04 -0.06 0.06 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 512.259 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 10 -0.15 11 0.57 12 0.63 13 0.06 14 0.15 15 0.15 16 0.37 17 0.15 18 0.15 2 -0.57 22 0.5 3 -0.57 4 -0.55 5 0.12 6 0.09 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 1 3 12 anion 6 5 6 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 3