3163405 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 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 19 19 20 21 21 22 22 23 23 24 7 18 7 11 34 16 18 37 13 17 7 8 9 10 25 26 27 28 29 30 31 32 33 12 14 13 15 18 19 35 20 36 17 21 22 20 38 39 23 40 24 41 24 42 43 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -4.0369 0.4935 -1.7855 2.3455 1.3954 -2.4614 -2.865 -1.8127 -1.4399 -3.7035 -1.8022 -0.6271 0.68 -3.0178 -0.6678 3.1015 2.6213 1.1521 -3.0585 -1.8835 4.3186 3.3833 5.0687 4.6021 -0.8631 -1.6064 -2.4735 -0.4917 -1.831 -1.2118 -4.4384 -3.4408 -4.1973 -0.8689 -3.9735 0.2411 2.706 -4.0044 -1.9154 4.6897 3.0311 6.0168 5.1868 -0.9539 1.3455 -0.3921 0.2255 0.7218 -2.7492 -1.2678 -2.916 -3.1731 -3.6516 1.0169 1.7443 1.0961 1.6399 3.1312 -0.1902 0.0759 0.8973 3.0268 3.7724 -0.8464 -0.327 -1.2431 -0.9833 -2.3771 -3.9709 -2.536 -2.6321 -2.9854 -4.2424 -3.3746 -4.7042 -3.571 -0.7941 1.1475 3.7231 0.0495 3.5279 4.8524 -1.0498 -0.1338 -1.7536 -1.2927 -0.3388 2.4976 -0.0691 1.7121 -0.8781 0.0666 -0.1379 1.4538 -1.0004 0.0008 -0.2108 -0.1144 0.1385 -0.4466 -0.2574 0.6133 -0.6688 1.57 -0.5897 -0.495 0.8078 -1.7702 -0.2976 -1.5856 1.54 1.6684 2.2415 -0.9144 -2.007 -0.924 0.7653 0.1546 -0.9745 0.1011 -0.5344 -0.1851 2.6453 -0.7746 -0.6062 1.8085 -2.7805 -0.1562 -2.4471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030450D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.31 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18052821351626887861 11370993 70 18050004389961984804 11582403 64 15899170598462218712 11796584 16 18196373607636521150 12236239 1 17387138559203027956 12363563 72 18267024040637083119 12403259 327 15695767772427546411 12553582 1 18262802994323634979 12714826 92 18272378572217218702 12788726 201 18261122875767639923 13402501 40 18130509656248151751 13785724 45 18050302641540811491 138480 1 16248280663187514047 14022347 108 18189041153199457923 14251757 5 18335994102881151750 14866123 147 18411141308268225539 15042514 8 18408610253743390679 15463212 79 17968659307209242464 15927050 60 17837770033399309077 16752209 62 18261096453651093885 1813 80 18194973069644291451 19784866 135 18409450297437771723 21452121 199 18192991749574806148 22849339 104 18339375049576129710 23557571 272 18339914996154484528 23559900 14 18200028414324872734 23598288 3 18041859340951737481 3027735 51 18270400478016988591 3380486 145 17345171475859462708 484985 159 17558576637172955526 4921388 177 18340774723868215668 508706 21 18269845237076397950 563151 74 16413775223568274329 574716 61 17313395555784013782 59755656 215 18340759335590958951 602551 16 18339074896287541608 70634741 139 18270415910551895430 81228 2 18339909528892978161 9709674 26 18343291587514727012 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 8.29 4.51 1.53 8.19 0.56 -0.57 4.41 2.05 -7.34 0.41 1.33 0.06 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1014.37 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.57 11 0.12 12 0.09 13 0.36 14 -0.15 15 -0.15 16 0.12 17 0.18 18 0.63 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.55 34 0.37 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.63 6 0.06 7 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 4 6 8 9 10 hydrophobe 6 11 12 14 15 19 20 rings 6 16 17 21 22 23 24 rings 6 4 5 13 16 17 18 rings 24 0 0 0 0 0 0 0 1 8