151954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 7 13 10 14 11 15 9 22 23 6 7 8 9 16 17 12 10 18 19 20 11 12 21 24 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 23 24 25 26 27 28 29 30 31 32 -1.6428 2.4751 3.0005 -4.3608 -0.8956 -2.292 -0.6322 0.151 -2.9894 1.4613 1.7249 0.6781 -2.2661 2.1206 3.4674 -2.2798 -2.8733 -0.1135 -2.4415 -3.0069 0.8837 -4.8846 -4.3614 -2.1574 -3.3322 -1.8248 1.4807 1.6828 3.0479 2.8602 3.4471 4.5001 -1.9712 1.6433 -1.0855 1.4208 0.299 0.8102 -1.0705 1.2074 0.945 0.7463 -0.6232 -1.5317 -2.4547 3.0247 -1.3601 1.784 0.1544 2.2593 1.6539 -0.001 -2.599 0.7721 2.31 -3.5428 -2.215 -2.0369 3.2649 3.3436 3.5929 -2.1425 -0.4532 -1.7129 -0.6326 -0.0103 -0.0714 0.6309 -0.4485 -0.5827 -0.4787 -0.2907 0.7777 -0.1631 -0.1932 -0.351 0.5554 0.0101 1.248 -1.0912 -1.2438 -0.2713 1.4096 1.3221 -0.376 0.0442 0.1324 0.5824 0.5178 1.467 0.8661 -0.942 0.1385 1.7143 1.8607 1.1797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002519200000006 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12251169 10 18410009905653344618 12507560 14 18194960742818853747 12644460 14 18260274036133783176 13140716 1 18410569604495858018 13172582 1 18339075978112832994 13380535 21 18337117868268609876 13380535 76 18342456994039094319 13922767 16 18267021665815424349 14022347 108 18122076307911432566 14178342 30 18193266623176564720 14617773 55 18129369570248738743 14648413 74 18413113874418459750 15375462 189 17895465913523221034 15442244 35 18411416215358589103 16945 1 18338230449502817206 193761 8 18339078318949137302 20510252 161 17622167192512339456 20511035 2 18130213947865411622 20671657 1 18410019865883542300 21501502 16 18338795727212461767 22094290 62 18412265016918749253 2334 1 18266173018705230046 23552423 10 18189610712859692822 25147074 1 18338228379434056150 2748010 2 18338793532689837182 57426455 70 18191865613486836850 68250623 7 18336828705268764622 7364860 26 18268707376312765556 74978 22 18411136948042535006 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 286.1 5.61 2.87 0.89 1.87 0.51 -0.14 0.9 -1.98 -0.49 -0.25 0.04 -0.16 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 580.861 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 11 30 27 21 31 8 20 19 28 23 5 25 22 10 29 32 7 18 24 13 17 15 12 14 26 3 16 9 1 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 0.08 11 0.08 12 -0.15 13 0.28 14 0.28 15 0.28 18 0.15 2 -0.36 21 0.15 22 0.36 23 0.36 3 -0.36 4 -0.99 5 -0.14 6 0.14 7 0.08 8 -0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 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 cation 1 4 donor 6 5 7 8 10 11 12 rings 15 0 0 0 0 0 0 0 1 1