55876381 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 8 8 8 8 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 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 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 13 13 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 27 27 27 28 29 29 30 30 31 12 14 28 31 26 9 11 12 14 16 38 26 27 49 9 10 13 20 12 15 14 32 33 18 34 19 35 17 36 37 21 23 19 39 40 41 42 22 43 24 26 25 44 25 45 46 28 47 48 29 30 50 31 51 52 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 44 45 46 47 48 49 50 51 52 -3.0884 0.2413 -1.7828 3.3682 -1.484 1.8171 1.3888 -2.5955 -1.3855 -3.3732 -0.48 -2.6664 -3.042 0.5391 -4.5949 2.9759 3.6331 -4.2765 -5.0456 -0.3819 2.9151 3.5265 4.9625 4.856 5.574 2.7782 0.5114 -0.4662 -0.317 -1.6258 -2.4817 -0.9612 -0.0406 -2.4611 -5.1846 3.6614 2.7036 1.967 -4.6468 -6.0003 -0.3981 0.4924 1.8934 5.5349 5.3496 6.6088 -0.0223 1.0917 0.9521 0.6173 -1.9101 -3.5572 3.173 2.7835 -3.2624 -3.247 2.4661 3.0196 -2.0431 0.5999 1.4016 1.2178 3.4993 2.4198 -0.5625 3.077 0.7212 2.5979 1.3924 -1.0863 -0.45 1.1513 0.2054 -0.9148 1.4591 -0.848 0.3389 -2.1526 -3.1772 -3.3178 -3.4975 -3.5561 -3.4083 4.4077 3.7503 -1.0675 1.2133 3.4525 2.3815 3.2972 -1.9992 -0.8782 0.2853 1.7874 0.1711 2.3767 -1.708 0.3912 -3.0166 -4.1003 -1.1284 -3.5764 -3.6893 -3.3864 -1.2215 -1.9613 -0.0432 0.4772 0.3721 -0.2693 0.5742 1.0865 1.2574 0.1031 0.2305 -0.3637 1.6914 -0.8062 -0.3102 -1.0233 -0.416 1.2904 0.2992 2.1046 -0.2699 0.2933 0.0011 0.7104 0.5642 0.4451 0.7555 -0.3753 -1.7309 -2.2661 -1.1993 -0.151 1.2 2.4557 -1.0746 -1.038 -2.0624 0.6962 1.7497 0.0056 2.7587 2.1779 -0.6383 -0.1061 1.1557 0.8897 1.6984 0.8519 0.6134 -2.2682 -3.2998 -1.1017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03549B1D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3734 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16756056689546150543 1100329 8 18267305515523570552 11513181 2 18129665171151541782 12156800 1 17325425321109327832 12422481 6 18118148921355048009 12978246 48 18410855443148752946 13122387 1 18410019805584636238 13165054 189 17694513551379287689 1361 2 18122329195511903421 13642711 20 16383367821665508397 14117953 113 18267585702210533453 14840074 17 18411710893529101971 15001296 14 18265049326538138896 15297060 5 17703517652733168651 15664445 248 16606017813920095701 15840311 113 17051630154737858153 161222 619 18049754870016652035 17492 54 18269816702168140639 19930381 70 18263083223511877449 20764821 26 18049999201383014964 22113638 7 18337392737685904356 23559900 14 17976814294673657208 338550 245 18191026900794695172 35225 105 17559937896791626878 4403749 210 18119507866598808232 463206 1 18266745872858835417 6287921 2 17770806531892384075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 9.67 5.82 1.62 5.33 2.44 0.23 -0.81 -1.65 -1.21 2.67 -0.92 0.38 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1310.478 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.2 Conformer RMSD 7 2012.01.18 1.6 Diverse Conformer ID List 6 2012.02.08 1 21 50 56 26 9 41 61 3 37 31 42 32 4 46 47 34 15 54 11 44 33 55 64 43 13 29 57 60 40 49 65 24 5 52 17 45 20 67 23 25 14 66 51 48 16 39 63 12 2 62 18 19 59 7 53 36 58 35 30 28 6 8 10 38 27 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 0.09 11 0.36 12 0.54 13 -0.15 14 0.57 15 -0.15 16 0.44 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.3 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.48 28 -0.04 29 -0.15 3 -0.28 30 -0.15 31 -0.01 34 0.15 35 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.37 5 -0.47 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.73 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 3 28 29 30 31 rings 5 5 8 9 10 12 rings 6 17 21 22 23 24 25 rings 6 8 10 13 15 18 19 rings 31 0 0 0 0 0 0 0 1 4