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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 66 67 68 69 70 71 72 73 74 75 5.7577 0.5638 2.4938 -2.4163 4.7423 -5.1576 -5.2493 0.3309 -1.7042 -5.1297 5.2691 6.2719 5.8192 7.6411 7.1894 8.1808 3.9242 3.3056 1.9684 1.6743 -0.3488 2.6583 3.0408 3.2369 -4.0614 -2.6751 -6.269 -5.8638 -4.4432 4.1949 3.9988 -5.1072 -6.8468 -7.6135 4.5758 -8.1955 -8.5707 -5.1791 -9.243 1.3162 5.9199 5.1172 5.9357 6.3775 5.9005 5.1242 8.3465 7.5649 7.0864 7.5777 8.3933 9.1299 4.0484 3.2422 3.9481 3.1968 -2.0146 2.945 -3.8105 -4.2068 -5.9674 4.2913 -6.5546 -7.9191 -9.6214 -8.9198 -9.4573 -10.1707 0.5458 1.5582 0.9246 6.2676 5.6979 6.7137 -5.2045 -4.4667 2.0184 -1.9129 -1.3128 -2.5545 -4.0261 -2.3805 -0.4634 0.8181 -0.4208 2.9571 1.9222 3.6651 2.5458 4.2857 3.256 2.2992 1.6997 1.0676 -0.2078 0.6379 -1.2375 -2.0606 -1.4126 0.352 -0.1466 0.3408 1.6271 1.6102 -2.4073 -3.0551 -1.822 2.6164 -0.007 -3.2285 2.2829 0.9907 -2.7286 3.3253 -2.6656 -1.8014 3.7176 1.4846 1.0991 2.9511 4.4494 1.7684 3.262 5.1027 4.7268 2.516 3.7478 1.5263 3.0478 0.9278 2.474 1.7582 -0.7786 2.4461 -2.0258 -2.018 -3.6907 3.6247 -1.01 0.7408 4.0677 3.8383 2.8822 -2.5051 -3.7311 -2.3392 -2.0705 -0.7294 -2.0279 -4.6438 -0.3772 0.904 2.5336 -0.269 -2.4628 -0.1924 -1.7612 0.2193 0.3696 0.2389 0.1182 0.646 -1.1273 0.9065 -0.864 -0.3311 -0.185 1.0765 0.783 0.4137 0.4499 0.232 1.2929 -1.0263 -0.0285 0.019 0.107 -0.2555 -0.3364 -1.2231 1.0961 0.606 -0.4565 0.2792 -0.1619 -0.2876 0.0745 -0.5921 -0.4988 2.8146 -2.7439 0.8968 1.5907 -0.0724 -1.9569 -1.4501 1.2212 1.734 -0.1392 -1.7889 -1.1125 -0.09 -0.9536 -0.6087 1.5106 1.8467 0.5995 -1.8613 -0.6027 1.1915 1.2542 1.9289 -0.7372 0.5566 0.2044 -1.2365 0.444 -0.8768 2.0549 2.8779 3.782 -3.745 -2.7276 -2.0256 -0.9532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095AB4F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.5884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411135861970158151 11093857 5 17459488795238067427 11135926 11 18338785819013411308 11181472 205 18271812276669891017 11408170 132 18337397028374596957 11672396 43 9943807802814034701 12522641 33 18410296947878680036 12539765 74 18263086664556434116 13540713 5 17916039957949125296 14068700 686 17908695482405086761 14118638 360 18341606079645460703 15064981 113 16845007889441527053 15064986 266 18411701011600897943 15183329 4 18265335002694511337 15347591 1 18411136952823396551 15439362 3 18408887365291817408 19315958 150 18407761422351542445 20578428 11 18408044005228770736 23559900 14 18272924999700575419 24771293 8 18041840730906320116 335507 130 18264774431899959061 3411729 13 18408601479251916072 4073 2 18187646946606682091 5109719 28 18262810678173556760 5265222 85 17906456876752741304 9831232 110 18129381506258857943 99344 41 18336827593363202732 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.19 27.49 5.88 1.64 35.39 0.9 -0.04 -20.99 -6.75 -10.11 -0.98 -2.87 1.5 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1721.17 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 453 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 40 21 41 69 105 35 93 36 116 98 71 59 78 43 57 89 120 42 94 67 91 83 17 112 38 26 110 34 108 122 103 15 27 123 97 55 84 96 88 113 51 44 70 50 63 12 64 45 66 39 24 73 101 119 20 107 99 54 121 11 6 30 87 23 102 53 117 65 100 48 60 62 76 5 77 31 74 37 109 85 58 82 16 115 111 90 52 75 10 33 22 86 19 9 56 114 95 68 72 49 81 104 28 118 29 2 106 92 32 7 61 14 46 25 8 80 47 79 18 3 4 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 0.08 24 -0.15 25 -0.24 26 0.71 27 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.32 33 -0.15 34 -0.15 35 0.18 36 -0.14 37 -0.15 38 0.66 39 0.14 4 -0.57 40 0.28 41 0.28 5 -0.36 57 0.37 58 0.15 59 0.15 6 -0.65 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 75 0.5 8 -0.57 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 38 anion 5 10 25 27 28 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 23 24 30 31 35 rings 6 27 28 33 34 36 37 rings 41 0 0 0 0 0 0 0 1 3