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2 1 2 2 1 1 1 1 1 1 1 1 28 6 29 30 49 1 1 29 7 31 28 50 2 1 30 4 28 21 51 2 1 31 4 36 29 52 2 1 32 8 34 33 53 2 1 33 9 32 35 54 1 1 34 5 37 32 55 2 1 35 5 33 22 56 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2.6139 -2.045 -4.7574 1.0106 -4.6049 2.7486 0.1203 -5.7321 -3.0757 -0.6306 -5.1731 -3.1423 3.6726 3.3313 1.2162 -2.3218 -5.1371 -2.1001 -5.3313 -1.0754 3.3821 -2.4017 4.7654 4.8349 7.0323 7.6018 0.8466 2.0541 0.553 2.1645 0.0296 -4.7945 -3.4405 -5.1929 -3.6433 -0.1321 -4.6646 4.5554 3.5588 -1.927 5.399 -1.5805 -0.7591 0.1524 -0.3956 6.6805 6.1014 -0.3669 2.4387 0.2051 2.1364 -0.9119 -4.7796 -2.6675 -6.2808 -4.0842 -0.8111 0.8283 -4.976 -3.573 0.2593 2.7825 -5.4023 -3.0538 -2.585 -1.9795 1.1294 0.295 0.1866 3.7204 3.2979 6.4171 -1.8698 -6.0761 8.5268 7.3416 1.4394 1.2087 -0.7664 3.8711 2.779 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-1.0163 0.6114 -2.5181 -2.8498 1.8803 0.3472 2.0541 3.4719 1.4772 -5.4586 -5.5199 0.5391 2.1003 1.6162 2.2439 2.1568 3.8781 4.4833 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015C696800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 41.0631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 147.876 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10581848 127 16335499990086232528 11513181 2 18264478486466921850 11828532 37 17827920951883139363 12128747 34 18411693275805466266 12202916 173 18200020880762851735 12422481 6 17917990603266288374 12608794 3 18194986216950291369 12977781 61 17988089863873728278 13165054 411 17770213856227337979 14092694 8 17843693398658825071 14725015 67 18265327495191904555 14747282 305 16880453898121351458 15021287 119 16153423956707553774 15297060 5 18339636742555870121 15406563 42 18409165537270203874 15775530 1 17916044394570908524 15815584 197 16964382209617192168 19311894 1 18190173684494270467 21987440 362 18117551826026020383 469060 322 15769779065356764328 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 864.72 14.16 5.5 4.23 13.21 2.16 -4.89 2.43 2.88 -8.57 2.23 4.38 -1.54 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1804.775 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.8 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 345 287 369 403 268 4 85 338 72 271 367 444 176 397 189 22 349 121 262 411 312 385 95 310 313 314 239 334 440 255 11 146 115 279 299 289 361 15 184 436 319 145 8 428 328 193 435 7 379 267 420 223 236 182 253 23 350 414 164 148 71 111 5 202 228 24 96 442 375 302 158 245 166 317 217 141 416 207 448 204 315 417 73 454 280 366 381 167 395 21 327 322 108 446 37 214 174 266 165 209 186 419 374 388 106 168 32 195 305 394 342 60 418 386 128 86 376 234 246 295 292 247 244 215 340 14 260 154 112 277 332 282 422 138 352 68 283 151 259 191 248 437 208 251 25 450 109 423 406 286 90 18 210 373 273 136 57 226 187 205 399 54 288 190 304 135 372 59 127 170 441 156 52 371 398 391 220 9 432 429 39 309 240 445 254 222 116 172 257 110 64 284 153 17 126 341 103 232 307 80 162 402 160 276 29 359 69 357 231 221 354 364 55 296 356 438 293 447 270 94 3 274 272 242 290 294 387 200 335 384 261 48 62 83 430 98 431 451 161 93 421 229 278 163 19 424 78 275 400 130 120 405 370 382 353 318 396 320 325 407 434 70 33 105 75 362 363 358 122 233 159 169 324 300 453 20 157 183 119 337 409 347 173 389 323 291 306 348 117 415 2 150 118 65 378 133 45 298 443 196 58 188 321 303 452 177 331 88 175 211 360 426 213 243 237 89 101 81 316 46 102 439 401 134 6 155 35 339 308 171 351 12 100 201 336 147 281 329 412 346 265 218 27 249 107 225 206 433 76 330 28 53 97 40 49 326 143 297 250 216 178 131 392 219 123 238 390 180 264 31 87 311 124 203 185 368 263 404 192 74 227 344 139 333 84 241 114 256 365 137 198 66 104 252 63 179 425 26 212 194 140 92 197 50 355 235 41 393 67 343 408 285 258 47 181 77 144 56 410 301 51 91 230 149 449 380 269 30 132 43 36 129 377 142 99 34 413 61 82 79 199 152 44 10 125 224 383 113 16 42 38 13 427 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 64 1 1.51 10 -0.55 11 -0.55 12 -0.54 13 -0.77 14 -0.77 15 -0.7 16 -0.77 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.57 21 0.05 22 -0.57 23 -0.57 24 -0.57 25 -0.62 26 -0.9 27 -0.8 28 0.28 29 0.28 3 1.51 30 0.54 31 0.28 32 0.28 33 0.28 34 0.28 35 0.65 36 0.28 37 0.28 38 0.11 39 0.04 4 -0.56 40 -0.05 41 0.23 42 -0.05 43 -0.12 44 0.28 45 -0.29 46 0.41 47 0.47 48 0.62 5 -0.56 6 -0.55 61 0.4 62 0.15 63 0.4 64 0.4 65 0.15 66 0.15 69 0.15 7 -0.68 70 0.5 71 0.5 72 0.15 73 0.5 74 0.5 75 0.4 76 0.4 77 0.37 78 0.37 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 29 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 22 cation 1 26 cation 1 26 donor 1 27 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 21 23 39 cation 3 21 24 38 cation 3 24 25 47 cation 4 1 13 14 15 anion 5 21 23 38 39 41 rings 5 4 28 29 30 31 rings 5 5 32 33 34 35 rings 6 22 40 42 43 44 45 rings 6 24 25 38 41 46 47 rings 48 8 8 0 0 0 0 0 1 6