54715940 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 17 17 8 8 8 7 7 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 6 1 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 23 23 24 24 25 25 22 26 12 13 15 19 47 8 9 10 27 14 15 16 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 17 20 42 18 19 21 43 44 20 45 22 23 24 25 46 26 48 26 49 1 1 1 1 2 1 1 1 1 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 1 1 2 1 1 1 1 1 2 1 1 2 1 2 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 0.9869 1.7566 -4.1736 -0.3081 3.7766 -2.7923 -0.3511 -2.2196 -4.2958 -2.1547 -2.4807 -4.7869 -2.756 -1.8021 0.2829 0.3547 1.7924 2.4464 2.4183 1.6849 2.2594 1.6103 2.7524 1.4545 2.5969 1.9479 -2.5729 -2.6935 -1.1482 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Software 2019.06.18 57.1446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18339634667765022185 12156800 1 16405283720899723403 12403259 226 18189620432597725215 12788726 201 17763749789156320822 13122387 1 17832993741312011025 13140716 1 18195811988246716105 13965767 371 18044920501529893672 14466204 15 18339636841424305344 17138139 8 16247956354275718548 20567600 299 18195802977806236133 20600515 1 18048894995477401606 20691752 17 17619366727906400259 20715895 44 17900235784154278983 23419403 2 17615939155405478564 23559900 14 18187370909090027839 238 59 18131073766037648453 3187 122 16683438348551245291 350125 39 18265065801843172134 35225 105 17268623618115201656 469060 322 16608027248439169914 5252454 2 18051443891295928921 6443956 14 18051130298380198933 81228 2 17188714458761500815 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 511.24 6.61 5.86 1.7 3.69 2.06 -0.43 -5.55 1.63 -0.87 1.19 -1.15 -1.1 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1058.536 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 292 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 4 356 87 458 294 158 414 300 142 369 245 65 380 468 80 119 401 73 207 417 257 331 450 447 214 190 368 397 445 327 237 323 220 66 427 425 107 147 262 464 243 193 82 366 102 286 231 330 460 84 316 383 169 461 303 340 295 384 120 379 109 202 182 96 129 371 224 215 455 423 363 249 301 240 130 311 247 223 353 52 364 412 400 99 219 106 34 382 453 152 92 404 344 86 402 308 351 322 225 426 394 373 242 114 212 307 24 418 72 361 175 292 122 454 154 442 177 409 264 85 70 337 255 118 335 41 112 362 352 162 429 407 236 465 328 59 71 54 391 203 228 221 88 348 297 101 77 302 94 355 204 258 241 148 134 98 238 48 168 266 408 191 436 279 117 280 12 93 333 206 200 1 357 318 49 441 269 293 39 378 320 431 173 198 153 405 29 299 326 250 285 282 133 195 259 430 44 324 296 291 287 406 261 263 387 89 115 150 325 139 62 254 358 186 227 345 137 79 74 268 398 110 284 346 165 349 216 56 385 312 199 265 151 183 252 309 229 424 395 390 270 38 159 211 140 170 273 386 444 217 310 57 410 132 434 53 67 433 103 388 3 141 305 463 342 201 160 28 317 171 166 372 194 6 389 25 350 256 180 185 251 437 246 276 138 172 448 336 440 64 81 68 466 78 233 181 218 298 184 376 126 315 439 146 457 209 156 367 339 104 144 143 222 210 332 272 421 281 58 375 23 338 403 435 267 271 178 135 116 274 91 124 5 179 196 27 76 415 420 127 451 235 83 113 192 10 411 365 7 131 100 174 244 419 313 35 432 392 260 47 61 343 290 11 341 462 16 51 205 50 459 37 18 108 197 208 97 46 157 288 467 381 31 304 428 234 446 60 8 149 30 21 155 145 347 289 248 443 19 123 393 277 36 226 188 275 370 128 189 314 75 360 20 40 452 125 13 22 278 456 167 164 95 42 15 2 239 163 416 413 90 26 105 438 213 399 319 45 374 121 230 283 334 63 111 32 43 136 17 449 14 33 161 377 354 396 9 253 422 69 176 329 187 232 306 359 55 321 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.18 10 0.5 12 0.28 13 0.28 14 0.3 15 0.62 16 -0.04 17 -0.12 18 0.28 19 0.08 2 -0.18 20 -0.15 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.45 3 -0.56 4 -0.57 42 0.15 45 0.15 46 0.15 47 0.45 48 0.15 49 0.15 5 -0.53 6 -0.96 7 -0.47 8 0.5 9 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 21 22 23 24 25 26 rings 6 3 6 9 10 12 13 rings 6 7 15 16 17 19 20 rings 26 0 0 0 0 0 0 0 1 3