1798709 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 17 16 16 8 8 8 8 7 7 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 2 2 2 2 3 3 4 4 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 17 5 6 8 14 15 19 12 13 26 10 11 23 26 51 12 27 28 13 29 30 31 32 33 34 16 17 20 21 22 18 35 24 25 26 23 36 37 38 39 40 41 42 43 44 45 46 47 48 25 49 50 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 4.6617 2.57 -3.9408 2.4683 1.5217 3.9258 -1.671 2.5932 -2.0185 3.6978 1.2874 3.7274 1.4184 2.0446 -5.0025 0.6787 2.9565 0.217 -4.228 -4.4968 -6.4374 -4.9323 -3.4497 2.4947 1.1248 -1.2111 4.6634 3.5122 0.4945 1.0315 4.4936 3.9625 1.6178 0.4889 -0.0173 -3.9193 -5.2841 -4.7236 -4.9917 -3.4193 -6.7667 -7.1278 -6.5968 -5.2819 -5.5647 -3.9121 -3.729 -3.6915 3.1888 0.7858 -1.6009 -1.4502 0.373 0.4559 3.2573 0.59 0.0838 -2.9152 1.6857 -2.0455 1.6648 2.0045 3.0042 3.3293 -0.9226 1.5771 -1.1439 -1.6949 -2.1568 -1.0525 1.6388 1.0435 2.9631 -2.2444 -2.7079 -2.9389 -2.3982 1.5115 0.8815 2.0846 1.2301 2.9917 3.8269 4.157 3.5553 -0.504 -0.9014 -1.3282 0.7419 2.4615 1.8341 0.8115 1.8047 0.1645 2.945 3.6779 3.3651 -2.4552 -3.1354 -3.327 -3.7359 -1.6804 -0.0419 1.621 1.0037 -1.8311 2.5952 2.0369 -1.5818 0.5223 0.5394 -0.4809 -0.1261 -1.2036 -0.8642 0.5429 0.0654 0.4244 -0.1629 -0.4161 0.029 -1.3786 0.1061 0.7127 0.5697 -1.0034 -1.13 -0.5482 0.0079 -1.221 0.6232 -0.8556 -1.9851 -0.5176 -0.173 -1.3963 0.9571 -1.0074 0.0548 -1.9623 -1.9108 -1.4346 1.1258 -0.2799 -0.525 1.7519 0.1729 0.7035 1.6082 -0.0208 -1.5662 -1.7867 1.3884 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B723500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.3919 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18266763319733125068 10670039 82 18125728039002605253 11273773 38 18265625286122300829 11513181 2 18201444692138029103 12100795 323 18334010614529019725 12422481 6 18265594603213035712 12633257 1 18041266704252704363 12978246 48 18410012161139312345 13402501 40 18194965145666558855 14251764 38 18410577267266185485 144659 178 18127699227160662024 14790565 3 18048043157845770876 14848178 96 18340767049077902467 15003188 100 18339354146919456309 15210252 30 18192165810352676070 15475509 84 17395565096091004170 1601671 61 18409731751176957662 16120349 67 17029402856671433564 17093844 170 18268707216934856088 17492 54 18044966527016512756 17921350 177 17823958079151055973 19930381 70 12935051661367956180 20764821 26 18410013238906844917 21033648 29 18059557105724319867 21475661 188 18335701603214385691 21503847 285 18259703406345975578 21864079 5 18191868035742948671 23559900 14 18343301427374512171 338550 245 18411982459715723173 474 4 18340202991197070007 508706 21 18262509309160739517 513532 50 17489870414557818588 5252454 2 17915757546637537771 53794403 172 18334303071927127013 54672768 99 18341334409609296073 550186 83 17750228102141944984 5895379 119 18411697716158247640 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.2 11.55 4.68 1.62 16.41 1.22 -0.49 5.87 -0.69 -1.53 2.35 -1.04 0.45 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1014.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 76 71 25 75 85 82 96 92 95 63 2 38 74 116 80 89 59 36 106 54 15 108 50 37 32 13 90 30 56 81 9 33 66 123 72 77 44 114 64 120 14 49 18 41 115 60 5 88 125 11 24 55 102 65 53 7 107 31 57 103 84 83 98 3 21 8 112 27 117 20 34 119 52 126 91 100 94 86 10 46 16 111 39 61 122 118 45 23 97 104 79 87 4 43 105 19 17 47 22 51 48 26 93 6 62 69 121 35 12 58 68 73 109 70 99 127 78 124 113 40 67 101 29 110 42 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.36 11 0.36 12 0.28 13 0.28 14 -0.01 15 0.23 16 -0.15 17 0.18 18 0.09 19 0.23 2 1.45 23 0.3 24 -0.15 25 -0.15 26 0.54 3 -0.46 35 0.15 4 -0.56 49 0.15 5 -0.65 50 0.15 51 0.37 6 -0.65 7 -0.57 8 -0.85 9 -0.73 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 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 15 20 21 22 hydrophobe 6 14 16 17 18 24 25 rings 6 4 8 10 11 12 13 rings 26 0 0 0 0 0 0 0 1 2