51751402 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 8 8 8 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 28 28 8 17 27 13 6 9 13 8 12 35 7 8 29 10 11 17 30 31 14 19 18 32 15 33 34 21 16 38 20 36 37 18 22 23 39 40 41 42 24 43 44 25 28 45 46 47 26 48 49 50 51 52 53 54 27 55 56 57 58 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 6 4 8 7 29 2 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 1.6916 -3.1934 -2.0155 -0.7367 2.7377 0.3465 0.0666 1.6424 -1.4762 -0.6594 0.5466 4.0905 -1.0979 -0.9053 4.8075 -0.4254 -2.6165 0.3006 -1.1834 4.9336 -0.3092 -0.6887 -3.2318 5.7045 0.85 -4.2523 -4.1879 -0.7385 0.4784 -0.8229 -1.9276 1.111 4.6208 4.0649 2.6018 5.8067 4.2695 -1.4717 0.6768 -1.5946 -0.3816 -1.9893 3.9409 5.4472 0.0938 -0.7078 -1.6517 -2.9771 6.7178 5.7836 5.1998 1.5677 1.385 0.504 -4.9465 -4.7472 -0.2224 -1.6158 1.1684 0.4456 3.3685 1.4357 1.0314 0.6973 -0.7867 1.0052 0.6988 -1.3466 -1.5997 1.2582 2.7524 -2.7194 -0.0382 -3.5324 -0.0802 -2.9726 -0.4961 -0.9925 3.454 -5.0001 -1.259 -2.2486 4.2791 -1.4711 -0.4068 3.3555 1.07 0.0956 1.426 -1.2174 1.7791 1.9209 0.865 0.2072 -0.5419 -3.1592 -3.5951 0.4525 -0.2909 -1.0047 -1.2838 -0.4895 -5.5533 -5.3786 -5.2165 -1.8887 -2.0026 -2.9167 -2.7921 3.6876 4.7191 5.0991 -2.2972 -0.125 3.8684 2.7749 1.833 -0.163 0.7781 0.5228 -0.2364 -0.125 -0.1731 0.6155 1.5388 -1.2244 0.8536 0.2187 0.234 -1.2488 0.5809 -0.222 0.9494 0.8294 -2.3347 -0.6088 -0.8143 -0.2474 1.3019 -0.2336 -0.365 0.3443 -0.5248 -2.0793 -1.1448 2.1725 2.2265 1.697 -0.5854 1.0906 -1.229 0.9603 1.3936 -2.0664 1.6369 -1.9934 -3.052 -2.8759 -0.9706 -1.4363 0.2831 -1.275 0.2255 2.1422 0.0995 -1.0969 0.5715 0.2069 -1.2131 0.273 0.293 -1.4048 -2.8841 -2.3429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315A9EA00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2364 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 17979878865809619280 1100329 8 18123471845848982075 11578080 2 16736361747300413711 12422481 6 17985852365836856259 12553582 1 18265889332437787012 13140716 1 17838335533930431352 14251751 93 18267302020010983410 14713325 29 18119534236996119016 14955137 171 18264501739894024795 16945 1 17632020844105801329 19591789 44 18340205194183042082 20600515 1 18199201735414117904 21033648 29 18129368445083638193 23419403 2 15254594225161097121 23566358 27 17323240784546395493 3178227 256 18192161597612647283 3298306 158 17762620586656523974 59755656 215 18194404377208591828 81228 2 18197477710072302336 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 7.32 5.59 1.53 9.45 0.18 -0.43 -3.5 0.72 -0.6 -1.33 -0.63 0.35 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.73 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.3 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 3 48 31 134 76 133 64 93 97 63 92 11 56 32 70 78 121 95 79 55 137 130 59 53 119 26 106 37 139 135 118 112 113 71 102 15 33 80 73 94 107 38 85 41 117 89 131 98 136 82 99 72 22 75 9 54 128 2 88 13 74 69 127 65 35 115 52 46 30 81 125 43 20 124 27 66 4 39 44 1 132 126 109 91 110 7 96 5 21 114 12 86 60 111 138 68 18 10 25 129 8 36 90 123 116 122 105 16 77 23 83 40 104 84 58 108 100 103 19 34 57 14 51 120 47 45 28 29 62 17 61 49 50 67 42 101 87 24 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 -0.14 11 -0.15 12 0.3 13 0.62 14 -0.15 16 -0.14 17 -0.04 18 -0.15 19 0.14 2 -0.28 21 -0.12 22 0.14 23 -0.15 25 0.14 26 -0.15 27 -0.01 28 -0.3 3 -0.57 32 0.15 35 0.37 38 0.15 39 0.15 4 -0.66 48 0.15 5 -0.73 55 0.15 56 0.15 57 0.15 58 0.15 6 0.5 7 -0.14 8 0.57 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 5 2 17 23 26 27 rings 6 7 10 11 14 16 18 rings 28 1 1 0 0 0 0 0 1 2