16666441 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 7 7 7 7 7 6 6 6 6 6 6 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 16 16 16 17 18 18 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 32 33 14 27 8 9 10 13 14 38 17 19 19 20 19 21 47 11 14 13 34 35 12 15 12 16 17 36 37 39 40 41 42 43 44 18 20 45 46 22 24 23 48 25 27 26 49 26 50 51 28 29 30 31 52 32 53 33 54 33 55 56 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 -3.2992 3.1264 -3.3175 -4.9468 0.8808 1.839 3.2054 -2.946 -4.4867 -2.4327 -1.7712 -1.4538 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-1.2515 0.1022 0.3961 -1.5103 -2.7706 -2.0377 2.2979 2.9466 1.8142 0.7351 0.9366 0.1122 0.8695 -1.1825 -0.9381 -1.6755 -1.2975 1.1014 -1.9933 0.3577 -1.1878 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FE4F4900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.4528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.999 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17979616159876739360 10708813 3 18342182180182022337 10816530 90 17610035899367991749 11370993 70 17764578116237706784 11513181 2 17913213061570939127 12422481 6 17616839642633831873 12539773 59 17846784022226925511 12788726 201 18337108973744890904 13122387 1 17688875233326785576 13140716 1 18336261327494250730 13402501 40 18408888451433435212 1361 2 18337387244628331257 14114211 80 18266485202787758310 14790565 3 18335996315080083140 14840074 17 18262813886218299013 15420108 30 17627248762105423305 15927050 60 17835525920860087444 17093844 170 18338790247499304512 19930381 70 18336540526101117635 20764821 26 17905046950357102302 21585483 110 18264202514055259381 23559900 14 18057318603150663440 25265897 201 17558300762680359263 3014063 31 18410007698182852188 3027735 51 18337390422577232000 437795 70 17986416416030042486 45266715 3 17910081901959067141 463206 1 18411701027572439684 474 4 18408602526528331675 5265222 85 18261125092277623540 66674814 147 17905016481463511597 9709674 26 17835801172307132764 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 642.48 9.17 6.1 1.33 0.63 1.79 0 -1.79 2.64 1.49 -0.97 -0.71 -0.04 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1430.688 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 77 481 316 216 93 403 352 353 99 26 117 88 189 258 193 211 111 14 449 404 419 169 25 271 113 278 308 23 299 94 416 20 388 224 33 198 303 194 329 467 45 485 78 387 482 134 91 241 69 210 125 428 174 158 483 320 4 67 66 445 336 35 72 64 456 180 225 267 344 471 203 333 219 282 147 100 18 40 185 155 27 128 254 157 5 239 289 96 269 142 401 195 421 2 59 402 277 256 330 130 184 369 206 133 12 238 165 393 137 399 201 42 105 349 250 49 144 243 334 60 375 475 395 36 153 148 109 281 173 328 31 80 370 398 34 321 378 341 39 38 305 114 204 172 48 207 350 68 3 54 423 71 13 326 50 47 473 168 15 443 129 383 149 29 304 90 170 19 465 61 295 166 98 487 135 22 476 432 102 81 270 348 391 163 58 455 28 478 75 213 209 358 484 324 440 462 167 411 124 79 235 17 82 436 426 417 73 182 65 244 317 164 196 407 322 217 424 152 441 107 118 176 337 280 132 70 83 146 472 386 300 186 106 287 226 76 57 368 409 488 11 342 190 293 252 92 119 55 288 177 138 24 236 104 126 354 259 345 112 357 161 457 16 227 108 377 374 355 255 154 356 347 89 292 179 101 110 325 468 143 87 450 145 371 136 489 365 120 367 298 447 202 452 311 215 290 359 323 291 51 396 477 234 181 220 446 339 95 212 268 318 480 127 242 451 263 408 122 470 86 191 272 427 405 294 103 429 431 331 414 199 43 248 422 314 415 284 413 192 454 390 302 430 46 151 385 425 222 435 448 221 366 319 389 197 313 379 373 262 461 121 460 233 175 363 459 52 178 229 8 434 285 10 307 466 279 380 123 444 306 372 364 141 420 382 200 433 410 266 283 160 205 394 397 140 381 150 343 286 392 6 310 156 214 115 463 362 85 327 360 453 309 400 159 351 439 261 253 296 442 74 458 315 412 249 9 162 376 265 406 479 208 297 260 486 223 335 361 438 232 301 276 340 469 240 116 418 171 346 230 237 273 384 464 228 246 332 97 187 188 32 231 474 338 139 247 63 437 37 257 251 275 131 62 245 7 44 56 264 183 53 21 30 274 218 84 312 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.57 10 -0.33 11 -0.18 12 -0.05 13 0.3 14 0.71 15 0.18 16 0.18 17 0.36 18 -0.15 19 0.72 2 -0.57 20 0.16 21 0.1 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.4 28 0.09 29 -0.15 3 0.05 30 -0.15 31 -0.15 32 -0.15 33 -0.15 38 0.37 4 -0.73 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.6 8 -0.24 9 0.26 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 7 donor 4 5 6 7 19 cation 5 3 8 10 11 12 rings 6 21 22 23 24 25 26 rings 6 28 29 30 31 32 33 rings 6 3 4 8 9 13 14 rings 6 5 6 17 18 19 20 rings 33 0 0 0 0 0 0 0 1 6