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0.1814 4.9373 6.1465 4.4834 5.3681 -2.7777 -2.0608 -1.4197 -2.3757 -3.8348 -3.3253 -3.0599 -1.8156 -3.0876 -1.264 -5.7417 -4.4175 -4.2914 -2.9883 -4.6252 -4.1866 -3.0418 -3.4056 -0.3078 -2.7274 -6.1377 -6.9263 0.6873 -6.2049 -7.8129 -7.0055 8.7468 -1.8657 1.5498 -2.3142 -0.7024 0.763 -3.0641 -0.5625 0.5204 -0.5364 0.6109 0.7867 0.3873 -1.6333 1.1376 0.8659 1.8634 1.8267 2.23 -0.0812 1.7746 2.7393 -3.3139 -2.0307 3.5298 2.5378 1.0012 2.703 1.9638 0.6912 0.0734 -1.3373 3.7065 -4.3104 -0.0707 -3.9666 0.0326 -3.8015 -3.0279 -0.6759 -0.3651 1.4933 -0.7485 1.4123 -0.31 -0.543 1.2191 0.3979 -1.6259 -2.6281 -1.4925 0.176 -2.0952 1.2983 1.999 2.8538 2.4852 2.2644 2.5345 2.9894 -1.0231 2.0838 -3.0395 -1.3433 4.3496 4.0051 2.9889 0.2609 0.462 1.6702 2.2621 2.5212 -1.9051 3.1696 4.2372 4.4574 -3.9195 -5.2509 -4.5472 -4.5891 0.4121 -0.6464 0.8075 -4.2887 -1.492 -1.1023 0.0167 -0.643 0.316 -2.2525 -0.9698 2.7025 0.9583 -2.5244 -0.2572 0.7727 -1.5785 1.9679 -2.3474 1.2868 -2.5323 -3.1914 1.6538 -4.4765 -2.3351 1.1167 1.9436 -2.3754 1.9953 1.2665 0.4338 0.7899 -1.4328 -3.3682 -0.1287 1.6419 1.197 1.7798 0.5914 3.1382 1.0685 1.0195 0.8917 0.8572 -0.3123 -1.3597 2.0533 -0.5325 0.267 -1.3403 2.6408 2.5595 1.8473 1.9531 0.463 -3.4704 -2.0902 -2.7895 -3.5153 0.5381 -5.0267 -5.1315 -4.259 -1.5899 0.0375 1.3125 1.5896 2.381 2.3989 2.3285 0.7215 1.1504 0.2411 -1.8448 -2.8558 -4.0904 -3.9402 0.3127 1.7322 0.3027 4.0043 3.4694 2.8317 1.4732 1.593 0.0104 1.6307 1.2785 0.0025 0.525 -0.5707 2.4073 1.7764 2.886 2.6374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00698F1300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.8597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.304 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10577160 103 9654989201507294770 12422481 6 17968947357416762864 12788726 201 17686083955778160675 13947947 73 15140962890129277171 14040221 299 18341621421046920404 14395042 24 18189348999935470699 15297060 5 17837819682709281479 208703 8 16588021316538495232 21987440 362 18055078661751783840 22121540 332 18059314105232938636 469060 322 17240763952336584881 513202 73 17387110015477918946 5951187 136 16409870527245609369 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 767.39 14.25 5.03 4.13 17.36 3.8 3.49 -3.51 -17.11 -6.1 -0.44 1.87 -2.89 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1528.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 79 146 147 232 24 87 245 44 26 220 225 175 8 197 163 95 22 216 10 131 119 156 195 135 180 177 56 35 155 185 64 28 165 132 168 53 80 214 43 162 229 88 105 210 196 129 136 33 182 240 21 159 184 90 171 108 46 7 199 85 218 239 52 209 154 183 207 117 78 61 133 248 217 193 19 50 243 224 237 148 188 102 11 29 151 179 200 125 54 221 242 6 100 97 226 112 166 96 201 13 141 157 118 30 120 194 104 58 127 203 36 113 241 3 89 32 98 72 169 198 235 233 149 84 128 230 173 234 92 236 45 111 5 250 51 206 223 181 161 27 86 152 164 34 160 60 124 134 115 140 137 238 81 42 211 178 66 126 9 103 143 47 83 186 1 76 12 57 167 222 190 71 93 68 15 212 138 142 145 249 192 228 59 170 189 48 62 25 110 251 55 244 99 116 231 77 219 101 208 109 91 31 187 114 14 213 150 215 67 82 20 18 227 158 23 37 107 16 41 191 130 247 144 122 153 17 246 38 172 202 39 204 121 75 69 94 106 70 63 65 4 174 205 139 40 74 176 49 123 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 0.42 24 0.14 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 0.71 31 -0.29 34 -0.15 35 -0.29 36 0.14 37 -0.14 38 0.71 4 -0.65 5 -0.57 52 0.4 56 0.15 6 -0.57 60 0.15 66 0.15 7 0.28 70 0.15 71 0.15 72 0.15 79 0.15 80 0.15 83 0.15 87 0.5 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 30 anion 4 21 24 27 28 hydrophobe 6 3 22 23 35 37 38 rings 39 7 7 0 5 5 0 0 1 5