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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 59 60 61 62 63 64 65 66 67 68 69 70 71 -6.695 1.5096 -5.4264 2.254 -4.7515 3.0183 1.8349 -6.1115 -5.4281 -7.3975 -6.0386 0.7161 1.387 3.319 2.6427 1.1803 -0.846 1.0408 3.6869 0.6243 2.7775 2.081 3.4257 0.8407 1.2523 3.4053 -4.5255 2.4596 -0.5617 -3.1674 4.6185 4.0745 -1.4181 -1.0081 -2.7209 -2.3111 5.2651 4.9932 -5.8633 -8.1627 -7.8594 -4.7913 -4.8979 -6.1171 -6.8284 -3.9754 4.4055 2.9716 -1.2843 -1.186 -1.2646 2.1126 0.7286 0.5248 0.9691 2.256 0.6669 -0.4584 3.3952 1.0242 0.9566 0.6398 4.4875 4.9205 3.8766 -1.0844 -0.3624 -3.3709 -2.6276 5.9894 5.4965 -2.7179 1.6631 2.2196 3.9761 1.0035 0.799 2.8209 -0.8909 -2.0678 -1.6811 0.4144 -5.1774 -3.9304 -0.3399 -1.5962 -5.5638 -5.114 -6.3811 0.9021 -2.8118 -3.882 1.752 1.9837 3.8103 -1.6446 -2.7149 1.8792 3.0174 3.3059 2.3687 -0.06 2.1059 3.2161 2.9271 2.7476 2.4586 0.0598 1.1428 -0.7954 -1.208 -2.0764 -2.6775 -1.8552 0.2768 1.0996 0.6898 -0.4514 -0.1373 -4.9153 -4.3385 -6.0651 -6.6071 -6.1678 -7.2915 -4.7535 -5.7671 -6.4644 -2.7949 -4.7398 4.0614 4.7441 -0.7873 -2.7075 -0.9021 2.9452 3.5063 3.0034 2.6807 2.2056 -0.6892 1.2391 1.3389 -2.4631 -0.9803 1.4997 0.8751 -0.9354 -0.481 0.4019 1.089 0.6163 1.1668 0.0021 -0.4657 -1.8029 -1.3356 1.4408 0.0718 -0.9359 0.3198 -0.8013 -0.565 -1.3704 1.1624 -0.889 -1.2361 -0.9999 -0.1932 0.7588 -0.7069 -0.3695 0.7489 2.4013 -1.8043 0.5593 -1.6355 0.7279 1.982 2.8082 -0.6625 1.2388 -0.2936 0.4405 2.022 2.2499 0.8419 1.4481 -1.902 -2.8239 -0.9132 0.7682 0.4227 -0.9559 -1.965 -0.6095 2.1486 1.4828 1.7971 -0.7436 -0.3148 -1.9413 -0.3266 -1.4994 -1.0951 0.1434 3.0629 -2.7969 1.429 -2.5041 1.7355 2.289 3.7655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E00B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.7025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17763695054620349352 10439779 11 17619625121882096479 10794284 68 17757274052817631336 11285246 1 17178019032628036755 12758862 65 17773879684171991286 12977781 61 17829588587929224669 13561361 72 18337393841655886843 1361 2 18266469870224334875 14400156 147 17766019202620838526 14537116 161 8285662857544801659 15320291 9 17258496072984973063 15320467 1 18337404811488242223 15399243 27 18040726857039795131 15911013 46 18125160424978964129 15968369 26 18117827820472045884 17909252 39 17978513035796202378 19315092 285 17628617683724535065 19611394 137 17042587732029301074 20764821 26 18118431512400268823 20775438 99 17903041505979055981 20775530 9 17617111204377058092 21133410 58 17974842085164028791 23572383 38 18336259042840862925 3044373 233 18194414290320016091 4408954 87 18129933615218853958 44426695 316 17987534764841495227 4461854 278 18266469886691807403 4616759 239 15889942118862545858 463206 1 16970830291141413154 50080093 196 18055342789852056095 50742298 180 17897728901811544243 57676310 18 17837499918849473179 6176135 31 18339648953269230867 86090 222 18342185474332053345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.6 13.37 8.98 2.1 26.37 13.85 0.42 1.15 7.73 -2.62 -0.58 -2.15 -1.07 4.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1615.571 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 51 225 231 235 245 25 178 148 292 150 271 64 313 198 201 301 268 265 193 116 121 147 47 152 117 34 200 287 306 316 214 120 310 209 280 153 223 230 300 258 190 191 83 222 259 237 297 240 95 296 299 80 199 133 252 69 276 181 224 127 238 232 244 53 142 16 229 226 264 254 294 304 305 62 241 249 108 307 165 14 129 267 263 137 84 219 52 260 172 40 242 57 154 286 146 131 184 220 314 163 309 94 195 197 269 112 119 155 37 70 312 177 293 168 118 124 159 213 140 91 284 205 151 216 173 194 103 236 212 67 192 49 166 308 107 175 130 272 97 114 138 278 274 136 23 282 227 15 169 179 93 89 30 105 81 315 65 234 73 185 164 174 96 77 56 72 303 288 145 273 247 211 253 262 188 311 189 270 141 28 19 20 167 74 43 45 256 248 125 162 266 132 246 111 123 48 180 55 38 78 126 239 156 228 32 139 71 17 122 158 109 86 186 298 221 291 250 102 171 2 31 161 39 196 106 275 66 176 302 59 295 187 50 110 135 54 26 27 182 29 202 255 36 22 87 58 98 35 41 207 261 134 160 283 204 4 44 206 10 46 3 281 12 215 63 289 128 183 243 90 257 290 76 18 277 115 24 5 170 279 143 21 285 7 11 113 68 101 92 208 203 82 217 33 79 218 9 251 13 61 100 75 85 233 60 149 210 144 6 8 157 99 88 42 104 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 47 1 -0.52 10 0.26 11 0.3 12 0.14 13 -0.14 14 0.44 15 -0.14 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.69 23 0.09 24 0.44 25 -0.15 26 -0.15 27 0.54 28 0.54 29 -0.14 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 46 0.37 5 -0.73 58 0.15 59 0.15 6 -0.48 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.42 70 0.15 71 0.15 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 4 1 8 9 10 rings 4 12 16 17 18 hydrophobe 6 13 15 20 21 25 26 rings 6 19 23 31 32 37 38 rings 6 29 30 33 34 35 36 rings 6 6 7 19 22 23 28 rings 38 0 0 0 0 0 0 0 1 2