9548886 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 8 8 8 8 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 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 18 19 19 20 20 21 22 23 2 11 55 24 56 24 6 8 25 26 7 27 28 9 31 32 10 29 30 33 34 35 15 36 12 17 37 19 38 39 14 16 40 41 20 42 43 21 44 24 45 46 21 47 22 23 48 49 22 50 23 51 52 53 54 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 11 1 17 12 37 2 1 10 8 36 15 21 44 1 1 17 11 47 21 52 15 2 1 19 12 50 22 18 53 1 1 20 14 51 23 18 54 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 53 54 55 56 -4.0657 -3.8357 2.7912 2.7019 2.4588 3.8527 4.4254 1.8949 5.8295 1.7028 -3.0457 -3.48 0.8832 -0.0364 0.5945 1.4596 -1.7648 -2.9795 -4.438 -0.5903 -0.6257 -4.2106 -1.9027 2.3806 2.5049 1.7696 4.5361 3.814 2.5682 0.9583 4.4418 3.7618 6.5286 5.8465 6.1844 2.5719 -2.9007 -2.5914 -3.9969 1.7043 0.3264 -0.7937 0.5523 0.6032 0.6391 2.028 -1.7932 -3.2619 -2.6787 -5.3618 0.1188 -0.6243 -4.9519 -2.2016 -3.4307 3.3805 -2.1087 -3.3484 2.507 0.6972 -1.9609 -1.4889 -0.3985 -3.0687 0.0415 -2.7754 -1.2214 0.2319 2.0084 2.9173 -2.3086 2.7212 -1.5406 2.5864 0.6801 2.2035 -2.0086 1.7311 2.057 1.8462 -2.3346 -1.1075 -2.3471 -1.1053 -3.9349 -3.4293 -0.7608 0.4744 -0.7993 0.4449 0.8201 -2.9525 -1.3772 0.8647 0.317 1.6413 1.1218 3.3525 3.7669 -2.1371 3.0473 3.6014 -1.3799 3.5834 2.734 0.12 1.8093 -2.1579 1.9799 1.5638 -3.8233 1.9545 -0.8676 -0.1498 -3.3358 -1.9597 1.6559 1.2259 2.1349 0.7543 1.751 -0.7121 -0.4014 -0.6352 -0.1846 0.6359 -1.3076 -1.4084 -1.1265 1.1676 0.4351 1.8345 -0.5901 1.2372 2.0698 -2.2233 2.6859 1.6561 1.2192 0.1995 0.8176 1.1956 3.1696 2.1148 1.7989 0.7336 2.4331 -1.3433 0.6775 -0.6964 -1.5997 0.4451 -0.5137 -0.0181 1.0059 -2.3804 -2.0579 -1.0873 -2.204 1.5309 0.1299 0.5538 2.5578 0.486 1.9925 2.9923 -0.8955 -3.8925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B45600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.8954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17489295331316856102 12422481 6 18192417581578056634 14251740 79 17910714090584414925 14840074 17 18187082841629057744 15463212 79 17610919158617038468 18336668 15 18263346114317936304 20765182 5 18342166761576354280 3052486 1 18272378593871559060 394222 165 18115327668574398974 469060 322 17750776806421393138 474144 1 18334867129280068245 5282940 2 18193866806290821269 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 470.43 9.3 4.74 2.61 2.21 0.97 1.28 0.89 -4.78 -1.1 0.93 2.98 -2.1 -3.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 888.908 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 288.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 131 82 47 10 108 122 33 12 157 48 56 31 99 106 119 36 140 6 71 97 115 165 83 160 11 86 35 75 88 118 4 126 141 25 105 68 22 125 151 90 102 1 94 145 112 41 73 13 40 123 164 144 74 49 8 158 34 9 130 162 46 54 107 67 135 63 128 20 142 113 103 77 58 45 3 166 104 161 50 43 111 76 78 143 39 52 114 85 70 95 109 81 66 27 159 101 139 59 121 155 156 148 127 163 100 134 42 29 129 57 24 87 96 53 117 138 152 5 153 91 84 7 23 93 51 21 72 32 98 69 137 18 65 15 149 28 14 116 110 132 136 150 146 154 89 92 133 44 61 120 79 60 17 37 147 26 16 64 19 80 62 30 55 38 124 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.28 10 -0.29 11 0.42 12 0.14 14 0.14 15 -0.15 16 0.06 17 -0.29 18 0.28 19 -0.29 2 -0.4 20 -0.29 21 -0.15 22 -0.29 23 -0.29 24 0.66 3 -0.65 36 0.15 4 -0.57 44 0.15 47 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.5 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 24 anion 4 13 14 16 20 hydrophobe 5 5 6 7 8 10 hydrophobe 24 1 1 0 4 4 0 0 1 1