31356 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 35 35 35 35 35 35 15 8 8 8 8 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 2 3 4 5 6 7 7 7 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 15 16 17 18 19 20 8 9 10 11 12 13 14 15 21 22 16 23 24 17 25 26 18 27 19 28 20 29 30 31 32 33 34 35 1 1 1 1 1 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 15 1 12 18 27 3 1 16 2 13 19 28 3 1 17 3 14 20 29 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 -1.0241 -4.0249 2.6664 -1.8539 -4.4067 6.0865 0.3077 0.1623 -0.9912 1.5488 0.4741 -0.9194 -1.265 2.8307 -0.8654 -2.5348 3.6332 -1.999 -2.8507 5.0253 -0.837 -1.8628 -0.419 -1.3682 2.734 3.3323 0.1187 -2.4713 3.6535 -2.9862 -1.9686 -3.0847 -2.0298 5.012 5.5817 2.2302 -1.2974 -0.4133 5.5298 -4.0529 -1.0563 -0.2486 1.0281 -1.1615 -1.0666 0.0987 1.9205 -1.5604 -0.4618 3.0424 -2.4063 -0.9482 4.0349 -2.8733 -0.338 2.3381 1.3683 -2.1485 -0.6746 0.6302 -0.7464 3.5232 -3.2357 -2.0426 3.5926 4.4802 -2.0474 -3.4613 0.748 -0.5803 -1.9585 0.6217 -1.8322 -1.2134 -1.474 -1.6902 1.6474 0.6604 1.3217 1.0025 3.0997 0.8662 -0.0106 1.0063 -0.1671 -0.0443 -0.1973 0.0345 -1.4561 -0.2168 1.8756 0.8021 -0.3815 -0.6434 0.9974 1.9372 -0.1713 0.6681 -0.2377 -0.1311 1.0332 -2.1349 -1.8766 -0.3506 0.6933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A7C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.8612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12617007 42 18052244382958506811 12788726 201 18261392213203845058 13009979 54 17915473898528779355 14004458 79 18338786862394629675 14251757 5 18337944611245568013 15878777 1 10805077370941429441 17539 30 18411696569396366844 1813 80 18198904901544815839 20600515 1 17559422264735400815 21285901 2 18130515136984974639 21365058 113 18193841672480179055 22620623 9 18342173336944385178 23419403 2 17489008453392183888 23557571 272 18410578387930954998 23598288 3 18117270363596971995 3057174 1 17619624679373364581 3388396 114 17901694840463993988 57262259 84 18343581849857245374 59755656 520 17699307468460148800 6438718 38 17898313635717140620 6786 2 17764876797116889591 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 427.62 9.29 6.44 2.27 13.48 9.81 0.57 -10.59 -5.04 -11.33 -4.04 0.38 -0.26 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 711.219 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 299.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 173 254 56 446 325 64 321 58 95 259 261 144 256 409 384 374 22 57 46 391 304 143 347 62 32 453 455 387 30 337 120 358 177 476 88 184 89 123 474 160 288 324 14 421 180 190 267 331 404 108 273 371 386 71 202 410 436 411 129 296 157 24 186 425 289 370 234 65 372 7 385 131 336 419 91 139 395 233 439 175 110 270 454 63 322 399 307 470 393 162 49 456 266 79 359 20 458 44 9 43 4 341 3 354 381 306 462 40 53 214 414 274 430 461 119 74 283 203 352 226 291 216 437 382 335 83 263 227 23 459 10 279 146 168 300 463 132 210 407 313 314 380 401 229 375 208 309 153 397 235 473 426 199 330 42 126 179 188 467 285 247 475 376 172 90 41 185 249 369 98 305 319 241 55 207 301 60 51 102 373 251 189 329 350 113 99 6 479 19 465 424 405 85 181 344 163 182 37 328 140 115 269 107 429 349 442 148 165 438 167 35 34 2 339 250 101 338 224 276 394 200 106 287 206 332 125 343 67 225 21 232 327 379 77 457 240 260 124 171 138 362 33 134 45 59 5 198 396 464 12 242 353 111 412 193 17 149 334 323 448 137 433 432 368 418 219 114 211 159 170 351 450 161 299 25 360 292 423 434 152 428 431 192 272 151 471 355 147 443 278 69 81 282 262 26 284 16 166 158 365 392 246 122 54 96 50 320 346 286 36 76 78 245 248 451 112 400 169 257 178 52 135 75 150 194 271 420 364 345 252 265 87 217 220 195 228 317 136 416 70 11 398 326 402 209 92 297 221 406 72 48 13 38 127 295 212 118 141 82 298 197 183 174 236 280 258 477 80 361 215 68 100 310 243 315 383 222 117 408 237 142 130 103 452 213 47 28 84 460 223 468 105 104 109 15 39 156 187 403 268 390 27 61 238 277 441 318 294 363 31 415 444 275 348 440 311 205 255 342 145 378 427 389 316 29 253 449 230 128 435 231 303 176 94 417 201 469 302 8 388 196 191 116 239 164 466 244 367 356 264 445 73 377 86 340 155 357 293 422 154 66 290 308 121 472 18 447 204 312 133 333 413 93 97 478 366 218 281 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.23 10 -0.55 11 -0.7 12 0.28 13 0.28 14 0.28 15 0.23 16 0.23 17 0.23 18 0.23 19 0.23 2 -0.23 20 0.23 3 -0.23 4 -0.23 5 -0.23 6 -0.23 7 1.51 8 -0.55 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 hydrophobe 1 11 acceptor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 20 3 0 3 0 0 0 0 1 1