54682628 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 17 9 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 2 3 3 4 5 5 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 24 24 25 25 26 22 23 13 14 15 19 45 8 9 10 12 15 17 11 27 28 13 29 30 14 31 32 12 33 34 35 36 37 38 39 40 16 18 19 20 41 21 42 43 20 44 22 23 24 25 26 46 26 47 48 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 2 1 1 1 1 1 1 1 2 2 1 1 1 2 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 -0.6317 -5.1186 5.2751 -0.0402 -2.8813 4.1047 0.6296 2.9586 4.0043 4.2105 3.0788 1.9018 5.2046 5.4053 -0.255 -1.5488 0.3448 -2.4785 -1.7627 -0.7954 -3.0441 -2.2748 -4.3702 -2.8317 -4.9271 -4.158 2.904 2.0235 3.0817 3.9916 4.3478 3.2934 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7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18272654562721152544 10670039 82 18337960107825253372 10763959 59 18122908629592004398 10871710 139 18269269230427138327 10906281 52 18128258879696979241 10928967 22 10807119070262853452 10937287 8 18411417310992312326 11059048 146 17913787019837464776 12403259 118 18193824960361295715 12633257 1 15792018930249433438 12788726 201 18045773756823895530 13583140 156 17973735670906870315 13617811 41 18336535106164581437 13994607 96 18189624997562443815 14251764 38 18121502349687890693 14251764 75 18342748372715043864 14468879 13 18408893940174844962 14790565 3 17764031260229065473 14840074 17 18342181076913451917 14848178 5 9295286118987370220 15163728 17 18129957675651389927 15475509 35 8572698120075464013 15575132 122 18411701002135146845 17492 54 18342160181960548941 1813 80 13901323933567178771 20715895 44 17616525160817522357 21475661 188 17970627381129711604 21623110 236 18267870489050732001 21860390 5 17836928893512542654 21864079 5 18408885144466840314 23227448 37 18411696569723602759 23559900 14 17979631234948483307 26353 1 16551957523904620254 2838139 119 18410852149088256310 3298306 158 18411134718907659264 469060 322 18047491185285114962 474 4 18186803539230552722 5048184 11 18411419514389708412 508706 21 17983285221673180304 550186 72 18410291441588402677 57527293 21 18272097042250686291 6036956 94 17397542486123157772 7288768 16 17749391507263825850 7808743 9 18338516473398487952 7970288 3 9871209232181696916 9981440 41 18261394481316083442 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 502.09 11.42 4.03 1.51 6.85 0.08 -0.2 11.14 -1.81 0.74 -0.6 0.47 -0.5 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1053.984 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 283.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 432 236 111 58 180 92 398 243 186 367 372 86 370 426 84 348 39 104 322 50 418 299 349 155 415 378 205 47 246 361 301 356 93 420 116 129 237 435 146 123 38 119 331 53 274 241 389 5 160 383 98 324 178 249 159 48 110 307 127 392 321 355 276 235 424 254 175 33 19 314 138 135 166 142 290 208 296 147 60 316 423 169 36 366 364 333 402 312 263 386 291 330 125 220 94 25 221 255 359 76 121 197 66 317 79 143 210 278 101 315 232 238 211 132 354 277 358 99 172 174 242 195 380 393 68 371 416 224 357 381 373 300 328 377 363 226 59 417 303 287 256 302 412 284 144 201 346 222 189 77 130 96 350 107 360 422 83 352 342 293 30 262 279 162 304 258 233 345 6 280 240 335 431 88 219 406 248 8 283 252 253 379 353 71 188 362 109 265 425 122 148 382 239 218 390 141 273 400 75 396 270 12 43 131 332 74 413 55 34 272 170 206 391 157 190 251 152 193 181 292 275 375 261 52 165 329 419 151 295 150 167 140 29 118 103 171 21 405 323 161 421 22 429 179 297 388 137 294 228 128 112 163 344 326 385 209 115 365 341 70 28 45 260 394 185 264 397 4 289 245 374 404 434 153 200 72 436 11 311 114 187 313 40 414 269 411 18 395 387 223 3 216 327 56 81 64 106 62 234 177 100 376 399 310 51 120 202 117 320 338 217 139 183 194 428 339 192 384 401 306 182 46 164 26 351 80 347 286 266 7 44 158 63 340 15 102 134 2 214 113 35 298 90 369 282 136 87 156 225 149 97 105 14 203 430 65 154 31 268 318 82 42 24 403 78 20 259 133 227 108 199 37 257 95 85 285 49 198 343 207 271 433 247 67 10 54 337 196 9 288 27 89 213 215 126 336 124 16 325 184 230 173 409 176 267 212 69 191 308 91 145 407 13 73 41 244 305 309 229 408 57 319 32 61 250 410 23 368 17 334 168 281 427 204 231 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.18 10 0.27 12 0.3 13 0.28 14 0.28 15 0.62 16 -0.12 17 -0.04 18 0.28 19 0.08 2 -0.19 20 -0.15 21 -0.14 22 0.18 23 0.19 24 -0.15 25 -0.15 26 -0.15 3 -0.56 4 -0.57 41 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 5 -0.53 6 -0.81 7 -0.47 8 0.27 9 0.27 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 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 6 21 22 23 24 25 26 rings 6 3 6 9 10 13 14 rings 6 7 15 16 17 19 20 rings 26 0 0 0 0 0 0 0 1 3