67555581 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 17 17 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 13 13 14 14 15 15 15 16 17 17 20 20 20 22 22 23 24 24 25 25 26 27 18 26 12 19 10 11 12 19 20 39 21 22 42 21 23 10 11 28 29 30 31 32 33 14 15 17 19 34 16 18 16 35 36 37 18 38 21 40 41 23 24 25 26 43 27 44 27 45 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 13 15 17 19 34 3 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 -1.998 6.388 -5.2946 -0.8633 -3.9476 0.574 3.3459 2.6373 -3.2714 -2.9066 -4.5419 -4.3242 -1.6829 -3.4708 -3.0821 -3.8365 -1.4848 -2.3196 -0.635 1.7516 2.566 3.9612 3.5029 4.8521 3.9495 5.2864 4.8444 -2.5683 -3.4368 -3.119 -1.8989 -4.7013 -5.4601 -1.5082 -3.0322 -3.6886 -4.7146 -0.6225 0.662 2.3457 1.4462 3.4509 5.1865 3.6117 5.1911 -1.0132 -2.5408 -1.134 1.7551 -1.8503 2.9007 1.4803 0.5812 -3.3275 -1.8578 -3.1052 -0.9817 2.4904 0.2117 2.5761 1.2736 1.3258 0.273 2.3381 2.869 1.6275 0.2573 -0.2841 -0.4016 -1.5577 -1.6681 -2.2378 -4.0378 -3.6031 -1.1808 -1.6898 -3.8182 -2.9634 3.4241 2.9793 3.2874 1.2306 1.3615 3.337 3.76 2.9241 2.1514 0.0536 -2.0087 -3.2239 2.6353 1.7341 1.2376 -1.5567 -0.4831 -0.128 0.3708 -1.5342 -1.7315 -1.4923 -0.9046 0.5 0.5622 0.6439 -0.0715 -0.0937 1.4911 1.5238 -0.5 -0.965 -0.7423 0.2922 -0.9056 1.14 -1.2967 0.7352 -0.4612 -1.2822 -2.7768 -2.3242 -1.1052 -0.0925 -1.481 1.1119 -1.0903 0.5046 -0.7336 2.1537 0.7852 -0.7362 -2.0156 1.1203 2.0662 -2.2242 -0.7627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406D0FD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.4915 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 8790876372426879940 10622 236 18335413586617348346 10670039 82 9007048076783459970 10928967 22 18338252478638439862 12174731 88 18264198132655964650 12373685 5 18129644409548800445 12422481 6 18125193522576728673 12523318 42 18059571352072324105 12633257 1 17702964585456764529 12977781 61 17555410198709796293 13004483 165 18341621438348388097 13828863 39 10159423179719160527 14114206 34 16950564325052818428 14251751 18 18343295964223435130 14848178 5 18341043099067806733 14848178 96 9871477495284545444 14950920 106 17489308534415049746 16120349 67 9871457786312549074 20621476 51 18343018925884527183 20775530 9 17985269826907025439 208703 8 18261106378788519106 21049683 118 15405882373952275123 21315759 227 17756143749688088995 21315764 21 14418954195234526560 21458453 9 17344596397635836042 21585480 29 18058425743273249218 23559900 14 18333167267098134600 24941158 1 16516539961267263750 3027735 51 17677323914415438403 3383291 50 18270679763029317965 3729539 64 16950551169625974931 38570 142 10303538363853353488 44062 13 18261111838129366605 463206 1 18340210811947693307 484985 159 18263911173026648815 5080951 261 18117817942194652404 508706 21 17823713966295547258 56633871 153 18343026549399158855 6823239 73 17415873346607311060 9709674 26 18187376470519515832 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 527.72 13.43 4.12 1.91 12.33 0.35 -0.61 11.96 -2.91 -2.11 1.48 -0.26 0.92 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1129.59 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 87 188 129 434 418 373 419 422 447 43 356 385 443 429 342 46 380 350 191 395 455 372 83 324 366 442 262 427 271 232 285 166 321 454 407 248 187 288 426 279 155 220 25 48 302 143 331 182 194 360 71 247 112 42 284 125 244 72 295 32 204 236 69 335 27 210 24 397 50 74 453 76 404 185 294 249 411 281 19 104 361 103 352 159 292 353 392 293 445 430 369 326 203 75 58 196 371 120 225 325 64 229 123 52 280 59 167 162 29 149 424 238 436 44 89 337 23 381 311 190 449 28 113 122 18 402 437 320 160 382 345 268 304 26 61 49 332 214 9 158 389 263 282 81 110 171 200 283 63 458 377 272 435 355 334 256 124 266 102 136 117 91 126 309 177 330 21 186 290 100 425 322 398 298 313 408 420 340 215 351 56 130 310 108 291 265 168 20 338 390 144 184 219 209 156 85 147 192 205 11 183 318 93 51 179 243 414 226 45 450 216 365 344 393 80 370 55 47 141 303 189 261 53 37 359 114 444 137 301 448 164 333 239 376 286 428 88 82 151 146 354 4 368 97 199 41 98 250 109 197 431 405 346 230 451 336 252 38 347 327 233 154 174 111 139 358 135 198 329 258 328 170 364 367 257 31 383 153 254 260 343 172 119 287 181 30 105 315 421 138 213 3 206 300 396 416 39 277 70 275 90 145 339 413 94 115 106 195 456 107 297 363 388 163 178 270 208 240 131 457 378 68 341 223 391 132 140 439 116 161 305 148 308 452 77 224 319 323 234 17 221 35 246 207 127 237 218 242 278 438 173 66 433 212 399 150 169 379 33 13 317 409 96 423 276 92 259 299 403 176 7 22 267 415 273 222 86 121 241 274 306 142 349 410 79 231 314 217 432 2 16 157 441 193 73 401 417 36 134 57 235 227 406 446 15 374 255 152 54 245 440 8 65 289 78 375 357 412 5 253 62 6 101 202 386 211 175 67 118 312 84 14 99 348 394 180 251 384 95 10 264 133 316 228 40 307 34 296 362 128 12 201 400 269 387 165 60 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.14 10 0.22 11 0.22 12 0.62 13 0.2 14 0.01 15 0.14 16 -0.29 17 -0.29 18 0.14 19 0.57 2 -0.18 20 0.48 21 0.01 22 -0.15 23 0.23 24 -0.15 25 -0.15 26 0.18 27 -0.15 3 -0.57 37 0.15 38 0.15 39 0.37 4 -0.57 42 0.27 43 0.15 44 0.15 45 0.15 5 -0.51 6 -0.73 7 0.03 8 -0.57 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 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 7 8 21 cation 4 5 9 10 11 rings 5 7 8 21 22 23 rings 6 13 14 15 16 17 18 rings 6 22 23 24 25 26 27 rings 27 1 0 1 0 0 0 0 1 4