54691503 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 11 30 9 4 6 9 5 8 7 12 7 14 15 11 13 10 11 18 16 20 16 21 17 22 19 23 24 19 28 25 26 27 29 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 -3.9965 -0.3238 0.0982 -0.3816 0.6843 1.4854 1.8713 -1.7253 -0.7733 -2.2395 -2.6697 0.404 -1.9825 2.4388 3.2468 -0.9339 3.7939 -3.1914 4.1948 1.2036 -3.006 2.1503 3.5746 -1.1593 -3.4157 -4.1292 -2.7584 4.5438 5.2532 -4.5577 -0.2162 2.929 0.7 -0.59 -1.472 0.6705 -0.6791 -0.9694 1.7946 1.4403 0.1576 -2.8516 -2.3448 1.7033 -0.9971 -3.2697 1.36 2.6055 0.0292 -3.5864 -2.7118 2.7488 -2.0332 -4.3333 2.9095 2.3888 3.4662 2.1469 -0.2168 0.5654 -0.0006 0.0006 0.0001 0 0 0 0 -0.0001 0.0004 0.0002 0 0.0002 0.0001 -0.0001 0.0001 0.0002 -0.0003 -0.0004 -0.0004 0.0002 0.0002 -0.0001 0.0001 0.0003 1.0268 -0.52 -0.5217 -0.0004 -0.0006 0.1193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034286AF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.2832 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198318824384438280 10411042 1 17401769017794916906 10493431 412 18341903982613667841 10608611 8 18269554000129022488 10616163 171 18267026248735238526 10967382 1 18410855455975768710 1100329 8 18194967563606909801 11132069 177 18339919428391441536 11578080 2 16770974716929740539 12173636 292 18411133662424202356 12390115 104 18199768988903898376 12553582 1 17689722278071209358 13027679 85 17834960050407330943 13140716 1 18337954493495694090 13380535 76 18412543193413324222 13583140 156 16950555584372222057 138480 1 17185594616187837955 14790565 3 18339373997652637049 15042514 8 18264772240739112219 15196674 1 18410855417289505476 15309172 13 18339370647282091137 15442244 35 18409162182837461586 16945 1 18266740173320961542 193761 8 17762056540864027655 19591789 44 18410858728746246483 20510252 161 18343585126928010897 21029758 11 18052531364141254895 21267235 1 18410020948214923922 21524375 3 18334012748557877651 2334 1 18338797921956483202 23402539 116 18342729758500213047 23557571 272 18127143081035849532 23559900 14 18343584019886355020 238 59 17250294364375339477 2748010 2 18410859888250045542 3091708 16 9125412689219435475 335352 9 18122343480483147254 34934 24 18337664347270208298 350125 39 18337958861414195193 352729 6 18411420579256507834 43471831 8 18263924345522617979 5104073 3 18409729517604268376 54173680 148 18265615574926580586 58807428 26 18265895761228129371 69090 78 18411979182529004227 7097593 13 18043509674062568146 7364860 26 17835520423069307134 81228 2 18119803861767475258 8809292 202 18337674221363221962 9709674 26 18343024419432756262 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 374.29 5.94 3.52 0.6 2.57 0.92 0 -2.25 0 -1.83 0 0.02 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 861.626 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.3 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.53 10 -0.12 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 0.29 30 0.45 4 -0.15 6 -0.15 8 0.03 9 0.56 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 donor 1 2 acceptor 5 3 4 5 6 7 rings 6 3 4 8 9 10 11 rings 6 4 5 8 12 13 16 rings 6 6 7 14 15 17 19 rings 19 0 0 0 0 0 0 0 1 3