4449 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 17 8 8 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 20 20 21 21 21 22 22 22 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 23 17 25 28 9 10 13 11 12 16 8 15 17 17 18 21 18 11 34 35 12 36 37 38 39 40 41 14 42 43 15 44 45 46 47 19 20 22 23 48 24 49 25 50 51 27 52 53 26 26 54 55 56 57 58 59 60 29 30 31 61 32 62 33 63 33 64 65 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -6.4204 4.0806 3.2695 -0.9159 -3.4651 3.4254 4.4747 3.5353 -1.6962 -1.1497 -3.1945 -2.6295 0.5083 1.2889 2.7875 -4.7526 4.0074 4.1544 -4.9243 -5.864 5.164 4.5036 -6.2075 -7.1472 4.1911 -7.3189 5.8747 2.0143 1.8342 0.917 0.5566 -0.3606 -0.5409 -1.382 -1.531 -0.5874 -0.8256 -3.7203 -3.5437 -2.9265 -2.7618 0.9236 0.644 0.8741 1.1683 2.9708 3.2593 -4.0603 -5.7688 5.7041 5.8912 4.4741 3.7545 -8.013 4.7418 3.6813 -8.3248 5.9099 6.1228 6.6521 2.6644 1.0517 0.4165 -1.2148 -1.5355 2.9267 -0.4335 2.2603 -2.4254 -1.2188 -1.978 -0.1445 -2.0383 -2.763 -1.0239 -2.5714 -0.7752 -2.6637 -2.7879 -3.0245 -0.6825 -0.7967 -0.9394 0.6941 -1.5248 1.1319 -0.566 1.2284 -0.9907 2.2889 0.386 -1.0965 2.7532 3.7673 2.2407 4.2689 2.7422 3.7563 -2.1462 -3.8115 -0.7509 -0.3515 -2.7502 -3.3139 -1.3188 0.2924 -1.8788 -3.6113 -3.6123 -1.8791 -3.9787 -3.0709 1.3544 -2.5996 1.2256 1.1525 0.5177 -1.0004 -1.646 3.236 2.1915 0.7882 -2.1876 -0.8325 -0.6879 4.2144 1.4498 5.0631 2.3447 4.1476 -0.6182 2.191 0.826 0.3892 -0.0629 0.5405 -0.0998 -0.8237 -0.8075 0.7589 -0.5595 1.06 0.1571 1.4688 1.2913 -0.1764 1.0257 -1.1425 -0.3215 -0.1484 -0.1205 -2.5437 -0.4386 -0.2654 -0.2562 -0.4106 -2.9092 0.5815 -0.359 1.2733 -0.6078 1.0244 0.0839 -1.6605 -1.0839 1.6573 -0.0469 -1.5058 0.1695 1.9663 1.2676 -0.4853 -0.381 2.0626 2.0693 0.7851 2.2792 -0.3591 -0.023 0.8286 -0.9364 -2.6802 -3.2154 -0.2404 -0.2339 -1.2228 -0.5 -2.819 -3.9418 -2.2561 -0.8976 2.0061 -1.3352 1.5642 -0.1086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000116100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.8353 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18334856143128758728 10677394 325 17896907485269117372 10816530 90 18189887622729747137 11828532 37 18337688510656801174 1200032 147 16226907678126318742 14117953 113 18342735187639698366 14537116 161 18412830179249463343 14931854 50 18338254699494702374 15001296 14 18336542819772403345 15183329 4 18410571795404296505 15210252 30 18187931728871837956 15274700 256 18337666431590558490 15274700 259 17316177166602219837 15351339 4 18409721838524723649 15781502 589 18269270158504603958 15968369 153 18059276696210831625 16067689 134 17981898441142733673 16067689 302 18053102015762822679 16067690 210 15141240967227785629 20764821 26 18263061323505251316 21057603 40 16916788431954654143 21279426 13 18412824668949444557 21860390 5 18126852818587804006 23559900 14 17917997225774061847 4066623 53 18340497656171445158 437795 70 18128556906670254854 508180 173 18338809982530774866 5109719 28 18338805610755662747 513532 50 18130503128345877650 5265222 85 17830742315203705245 53794403 172 18119248604253832085 550186 83 17750210630283764776 5776283 40 18046355394422491076 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.35 16.69 5.29 1.66 22.54 4.06 0.68 -0.6 6.69 -1.27 -0.47 -3.37 -0.69 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1348.006 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.6 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 42 4 6 30 45 22 39 21 29 18 10 37 38 11 36 27 16 35 15 28 24 26 43 25 13 17 7 12 5 32 34 33 8 41 14 9 44 2 19 3 23 31 40 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.27 11 0.37 12 0.37 13 0.27 15 0.3 16 0.1 17 0.69 18 0.45 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 0.06 23 0.18 24 -0.15 25 0.28 26 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.81 48 0.15 49 0.15 5 -0.84 54 0.15 57 0.15 6 -0.3 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.42 8 -0.51 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 5 6 7 8 17 18 rings 6 16 19 20 23 24 26 rings 6 28 29 30 31 32 33 rings 6 4 5 9 10 11 12 rings 33 0 0 0 0 0 0 0 1 1