70611667 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 16 8 8 8 8 8 8 7 7 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 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 12 14 13 15 32 15 16 19 38 19 10 13 14 11 16 30 11 12 25 13 26 27 28 15 29 17 18 19 31 20 21 22 33 23 34 24 35 24 36 37 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 8 11 12 25 3 1 11 9 10 13 26 3 1 14 1 8 15 29 3 1 17 16 18 19 31 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 2.9908 2.8127 6.1792 5.4423 -1.1707 -4.4497 -3.2937 3.1299 0.0332 1.9992 1.3411 1.4988 2.5303 3.9037 5.2293 -1.1325 -2.3782 -2.9866 -3.3968 -2.583 -3.9484 -3.1412 -4.5067 -4.1031 2.2953 1.3558 1.041 0.79 3.992 -0.0438 -2.0823 7.0622 -1.8322 -4.2693 -2.826 -5.253 -4.537 -5.0958 -2.1324 2.0925 -1.1588 -0.221 0.9232 1.9343 2.8883 0.4457 1.274 0.1467 1.4357 -1.2348 1.478 -0.6321 -0.6345 1.0273 0.902 -0.4849 2.0055 -1.5138 -0.7277 -2.7856 -1.9993 -3.0283 0.2164 2.2836 -1.7632 -1.2114 -0.5122 1.3437 1.0404 -1.1683 -1.338 0.0519 -3.587 -2.1895 -4.0187 2.656 -0.0623 -1.6217 -0.6572 1.2853 1.6933 -1.0125 0.6867 0.0307 -0.26 0.9221 0.365 0.5214 -0.6186 -0.5197 0.1552 0.4687 -0.4066 -0.2655 -0.1548 -1.1163 0.7151 -0.9868 0.8448 -0.0063 1.9759 1.0605 1.3618 -0.3105 -1.6034 -1.2717 -1.4562 -0.2301 -1.8822 1.4003 -1.6486 1.6105 0.0954 -0.8578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043572D300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 70.226 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411982455521125623 107951 10 17895474714269990931 11796584 16 18341894035637844658 11809386 21 18259977180562726619 12553582 1 18124029298434252879 12633257 1 17417544630304449939 12643181 29 18196093244797812510 12714826 92 18201725102178971249 12760667 363 18342454885558305023 13167823 11 18408324406152460028 13583140 156 17774990311069724600 14251751 18 18341612641896312674 14251751 93 18410011026940794451 14251764 30 18044102486802656003 17349148 13 18187362151657161786 17492 89 18336829809075353311 17780758 139 17703796915774932531 19141452 34 18337674088029520132 20291156 8 18340768247089071283 20626108 58 18187351139461209152 20681677 155 18269551650433934081 21709351 56 18113618984618576060 221490 88 18339080492408388808 22393880 68 18333443236163161080 22950370 63 18121508109771719707 23402539 116 17748825181666452480 23559900 14 18271230690520686104 23598288 3 18201999958310275557 3004659 81 18188483683250136347 312423 11 18187374275785602061 4214541 1 18409166593362601669 44062 13 18408039593891124117 463206 1 18194965377374110803 5104073 3 18413385449717340312 559249 180 18335415717068443481 58051976 100 18408039589723056197 633830 44 16950567687627225668 7970288 3 18123185977079477855 9709674 26 18188494712625594673 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.58 11.9 3.14 1.15 9.02 0.28 -0.02 4.74 0.16 -3.75 0.46 -0.02 -0.13 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 957.218 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 130 346 247 309 438 188 127 228 330 103 406 260 218 366 194 354 255 192 268 318 390 297 419 418 248 375 367 348 141 319 293 171 351 137 95 107 173 400 253 448 226 362 154 88 282 427 277 350 41 292 411 364 345 449 322 73 227 80 170 151 189 305 439 273 46 94 442 185 409 74 399 349 444 89 169 245 327 34 373 177 135 271 187 60 9 310 389 353 387 388 300 414 272 144 284 360 413 303 378 83 61 224 204 334 408 101 393 69 445 165 386 199 296 331 356 344 376 217 432 100 109 209 63 148 233 416 145 261 275 158 337 77 440 332 180 174 45 451 50 407 149 431 397 30 262 201 211 215 343 321 410 12 142 301 340 437 31 182 223 54 120 237 423 265 124 415 115 178 380 113 119 57 2 383 452 421 191 140 259 306 26 324 183 93 78 220 276 27 338 308 112 104 131 20 377 166 361 56 136 264 44 266 15 450 289 278 326 96 254 125 315 329 358 281 313 435 116 87 179 132 160 280 412 52 49 263 368 114 256 279 379 417 213 236 312 139 155 79 257 287 434 48 11 5 320 86 328 146 138 398 234 128 250 71 357 235 134 75 436 392 404 193 129 90 325 274 355 70 105 385 82 157 58 85 447 333 405 200 35 267 291 21 24 159 391 19 51 323 153 433 168 6 33 230 302 92 336 219 222 143 190 118 307 382 38 47 216 150 123 420 37 298 341 91 76 242 299 342 8 36 425 126 84 184 62 295 43 18 446 443 335 17 311 195 14 244 288 294 232 39 365 167 25 246 13 285 122 359 64 258 196 156 428 203 147 7 241 369 339 238 205 198 181 40 110 270 186 372 210 66 97 243 430 32 202 164 304 221 395 59 10 249 269 42 207 403 374 240 175 65 283 225 163 363 102 108 239 422 3 317 208 106 55 394 68 53 197 16 396 67 424 172 212 229 402 23 314 72 251 117 290 4 381 401 98 81 371 161 429 384 214 152 28 133 426 162 29 347 370 22 121 111 286 206 252 441 176 99 352 231 316 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.46 10 0.22 11 0.28 12 0.23 13 0.58 14 0.59 15 0.66 16 0.57 17 0.27 18 -0.14 19 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 30 0.37 32 0.5 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 17 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 3 4 15 anion 3 6 7 19 anion 4 8 10 11 13 rings 6 18 20 21 22 23 24 rings 7 1 8 10 11 12 13 14 rings 24 4 0 4 0 0 0 0 1 4