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-1.571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041E371E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.3482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18267044893388860795 1100329 8 17977666407310340583 11285246 1 17410203341231631454 11513181 2 18271794702111459599 11578080 2 17773856641282006067 12156800 1 17971787486499310157 12422481 6 18408886222118666433 12788726 201 18043535129859386588 13140716 1 18264479607542251104 13149001 5 17978226058697151999 13383661 66 17844553160390040886 13642711 20 17559084727545860224 15219462 58 17096382635001415171 15484559 13 16892558270679959869 20775438 99 17977632396028826839 22113638 7 17832422368758878479 23227448 37 18191307065664014351 23559900 14 18053094026194827818 238918 7 18341327885870607846 3027735 51 18412269453582698518 3084891 8 18409449214836890215 3380486 145 17978252469010549674 394222 165 14110688590847003714 463206 1 17908146482310296158 469060 322 18263379129842492345 508706 21 18261125062407205574 5265222 85 18336561499170781852 66674814 147 17622984095349951079 6669772 16 18266175033203316588 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.76 7.76 5.92 1.86 0.46 3.91 -0.64 -1.94 1.48 1.2 2.28 0.14 -0.45 2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1523.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 354 230 86 16 192 383 345 144 132 108 333 326 406 164 278 184 325 117 363 2 275 158 403 85 252 350 197 188 327 212 140 387 307 227 388 239 351 267 9 145 163 316 250 233 381 256 38 155 283 352 249 386 133 361 185 171 336 409 4 389 125 271 260 209 405 8 384 237 190 317 13 348 293 142 411 124 310 301 72 394 323 101 280 153 129 157 396 34 241 94 385 270 401 54 312 342 224 219 207 289 107 205 285 83 79 194 99 46 341 240 138 177 266 57 167 73 373 370 217 261 121 170 255 329 221 208 128 187 127 211 226 374 179 375 251 332 201 216 328 122 174 390 399 90 196 10 64 299 302 296 27 391 236 360 113 322 410 335 136 372 91 14 166 315 109 408 371 18 173 36 100 97 229 368 340 139 213 220 210 178 26 30 104 353 159 198 265 218 165 376 40 377 392 168 20 62 126 297 294 402 276 395 162 23 87 398 151 70 382 274 193 339 286 367 43 319 111 263 47 51 96 232 247 300 15 45 71 204 225 295 3 161 303 379 17 80 180 160 89 52 191 397 76 130 81 98 365 215 338 69 206 214 77 407 292 272 273 314 277 231 172 118 347 22 66 291 148 141 68 262 61 65 318 366 264 287 304 134 202 58 369 235 253 5 337 67 35 39 359 364 282 320 123 19 349 321 93 59 21 356 63 404 24 78 393 313 95 169 135 175 268 186 33 189 25 357 257 309 88 334 258 143 228 324 183 106 288 248 102 75 203 254 331 82 6 330 110 60 74 344 103 245 259 112 131 156 114 346 29 199 308 50 181 150 279 146 378 53 358 238 298 242 176 137 55 149 48 305 306 182 105 281 154 222 32 355 31 56 49 7 195 343 200 12 269 244 11 380 362 246 37 28 44 152 42 290 41 284 116 311 84 115 147 223 400 243 119 120 92 234 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.19 10 -0.2 11 -0.15 12 0.05 13 0.65 14 -0.18 15 -0.11 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.12 22 0.12 23 0.19 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 0.33 7 -0.29 8 -0.24 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 8 9 10 11 rings 6 12 19 20 23 24 25 rings 6 21 26 27 30 31 34 rings 6 22 28 29 32 33 35 rings 6 6 10 14 15 17 18 rings 35 0 0 0 0 0 0 0 1 1