57483572 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 16 8 8 8 7 7 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 6 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 2 3 4 15 9 7 9 11 9 12 14 8 16 17 10 18 19 13 20 21 12 22 23 24 25 26 27 28 29 30 31 32 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 31 32 -2.1816 -0.8954 -1.9155 -3.3994 0.7588 -0.5523 1.407 2.7493 -0.2578 2.5847 1.1199 0.2896 3.9205 -1.5991 -2.0289 0.7241 1.543 3.1837 3.4437 1.9081 2.1415 1.9269 0.1784 4.6056 4.3935 3.779 -1.6541 -2.5519 -1.3886 -2.1156 -1.062 -2.8356 1.1537 0.5216 1.2598 0.5617 -0.6803 -1.8868 0.5152 0.8551 -0.6304 1.1363 -1.9898 -2.7537 1.4354 -2.274 2.7763 1.3662 0.2791 1.7272 0.0182 1.9862 0.2746 -2.1945 -3.8067 0.5872 2.3133 1.6368 -1.5501 -2.2991 -3.2622 2.7029 3.1959 3.3957 -0.166 0.5914 -1.5867 0.3501 -0.7307 0.486 -1.3806 -0.7292 0.1363 0.7642 -0.9385 -0.1679 1.4257 1.41 0.5358 -1.3113 -2.4418 -1.2311 -0.8688 0.9112 1.2742 -1.615 0.0068 1.3281 0.9742 2.4922 2.2275 0.8747 1.8283 1.6216 0.2509 0.1383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D213400000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.35 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11680611 10 17314238932673475158 13380536 237 18408887312929783846 13764800 53 18340211915622289440 14817 1 18123479542324823246 15295992 7 18060144258208480072 15852999 172 18260537901327394029 16945 1 17979650252862956334 18410436 195 17186719416471932364 20388701 513 18123200257549506474 20511035 2 18337684039764241774 21524375 3 18411979131173811726 21947302 44 18339088064203616604 220403 375 18411132528684938474 23402539 116 17983279715060980439 23526113 38 17700723717004598702 23598294 1 18046352100187161128 25610 171 18195532720993958800 2748010 2 18267048161152246974 305870 269 18267015059981591304 7364860 26 17910675367216704541 81228 2 17979357778459098346 84936 182 18055355730171416736 90316 7 17908140232942866050 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 284.97 4.73 3.14 1.39 2.48 1.08 0.05 -3.71 -1.49 -1.29 -0.54 0.43 -0.06 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 551.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 4 61 75 96 115 97 106 110 118 77 22 82 93 66 98 49 73 74 112 33 72 62 27 28 68 35 92 94 78 111 32 64 101 50 114 51 88 46 91 102 117 105 95 43 47 99 20 83 63 65 23 108 58 109 116 26 37 67 84 39 69 119 60 76 40 2 100 1 17 48 80 104 41 107 57 19 16 120 21 14 85 31 59 9 36 42 55 103 79 3 89 86 70 121 15 13 44 113 45 5 12 7 90 71 56 24 29 81 53 87 11 10 6 30 25 18 52 34 54 8 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 1.38 11 0.2 12 0.2 14 0.51 15 0.11 2 -0.28 22 0.15 23 0.15 3 -0.65 4 -0.65 5 -0.76 6 -0.76 7 0.51 9 0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 9 cation 5 5 6 9 11 12 rings 15 0 0 0 0 0 0 0 1 1