620 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 15 15 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 3 3 4 4 5 7 9 10 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 26 5 6 7 8 6 9 10 11 18 19 17 34 21 39 40 41 19 22 23 23 24 22 26 25 26 25 37 38 18 20 27 21 28 20 29 30 31 32 33 24 35 25 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 17 4 18 20 27 3 1 18 3 17 21 28 3 1 19 3 12 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 36 37 38 39 40 41 -4.4954 -3.2498 -0.292 -0.2361 -3.0843 -4.196 -5.4287 -5.0977 -3.5754 -3.9692 -1.7985 1.8669 2.3586 4.0119 5.654 5.1347 -0.2784 -1.1301 1.0786 1.0962 -2.4172 3.1771 1.4189 3.4629 4.7569 5.232 -0.6325 -1.3515 1.4831 1.9201 1.1991 -2.2075 -3.0653 0.3639 0.4091 5.9761 4.4674 6.0812 -5.8608 -3.0541 -3.5321 -0.3057 2.2251 -1.2977 -1.8464 -1.0876 0.9258 -1.2868 0.1034 3.09 3.06 1.918 -0.5104 1.4473 -1.036 0.7136 2.6664 -2.7486 -2.2224 -1.6785 -2.8141 -1.5252 -0.2661 0.5465 0.9521 1.4392 -0.4617 -3.7159 -3.0326 -2.0129 -2.7382 -3.7654 -0.6501 -2.2103 -2.223 0.6087 -1.0162 3.2093 2.9986 -2.0516 3.9018 3.8674 -0.6454 0.1901 -0.7042 2.2549 -0.7629 0.3584 0.2398 -1.9583 1.5161 -0.9921 -0.0331 -0.0961 0.8493 -1.1073 -0.6615 0.6205 1.1578 0.0113 -0.4955 0.5274 0.4099 -0.3932 0.6508 0.2023 0.0485 -1.1876 1.5263 -0.6955 -1.4577 1.2441 -0.0092 1.0317 0.9649 2.921 1.0309 -1.7493 1.1517 0.4955 -0.1968 1.6933 -1.3372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000026C00000031 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -0.4579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335132086197543885 10670039 82 18408886222123869124 12596602 18 16950560042579761673 12916748 109 18409451418239710378 13402501 40 18341895237706688577 13464514 151 18339368452707075770 13899415 180 13110956500925625499 14251751 93 18272930497026566421 14251757 17 17988370273503162118 14251764 38 18341620342883944276 14251764 75 18053671270237728073 14739800 52 18264189439931522426 14931854 50 18341887468469650685 15183329 4 18412547591934686566 15420108 30 16617037132569943688 21279426 13 18268718221121259438 221357 26 18131631201157999301 22393880 68 18269272370106455205 23559900 14 18340492266103435142 2838139 119 18342173362714189150 469060 322 17458350741079554917 5283173 99 18342178877890261536 5895379 119 17770212761010813603 9981440 41 18259703406620633523 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.04 12.31 3.48 1.29 1.95 0.9 0.13 7.01 -3.71 -1.94 1.12 -0.56 -0.16 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 49 285 469 113 25 35 323 28 377 119 140 290 320 209 88 347 1 260 284 230 69 423 6 233 314 123 301 165 413 289 117 77 65 438 157 245 114 238 86 14 107 172 19 459 447 237 390 312 310 329 227 26 131 155 183 125 379 59 374 121 152 393 56 73 195 143 4 153 279 20 124 391 161 179 239 67 222 38 356 267 207 394 275 118 262 263 39 321 141 422 223 451 199 201 148 257 68 224 93 34 187 234 139 362 325 47 266 151 259 200 9 214 359 419 351 303 3 133 208 12 412 220 309 402 461 91 83 43 163 15 23 228 168 472 167 71 448 188 147 398 430 212 366 145 405 270 22 397 74 248 401 403 66 61 308 40 288 112 404 16 376 294 90 203 128 177 126 360 29 252 408 129 7 274 475 395 316 342 171 89 55 368 82 109 334 250 164 81 229 283 176 70 445 415 202 232 463 277 10 158 45 53 193 144 253 13 317 436 21 211 249 110 138 72 154 63 369 348 304 79 241 150 375 332 476 345 427 298 324 2 278 190 453 60 429 442 460 17 160 217 370 378 149 36 18 352 8 287 64 306 116 343 454 457 339 261 115 44 300 97 50 353 449 264 48 286 297 305 170 431 330 11 268 105 426 108 346 462 455 349 130 380 137 175 104 372 194 281 31 185 396 400 296 122 96 136 240 37 103 363 322 410 182 243 51 292 384 46 446 94 80 424 338 33 373 226 299 432 272 282 344 111 213 142 458 95 399 414 251 269 210 420 295 134 258 357 421 355 41 99 471 235 162 435 335 416 174 216 354 341 206 307 32 5 433 440 428 434 205 76 361 386 84 473 336 313 383 371 255 452 78 470 407 196 254 276 57 27 218 315 106 365 327 293 319 146 385 387 333 465 388 443 75 467 24 328 101 441 411 244 256 280 337 173 181 468 85 127 367 189 204 42 192 58 100 311 456 92 242 265 191 159 62 221 156 318 439 350 302 120 417 52 215 166 225 219 132 54 406 87 326 197 178 247 186 425 291 437 30 474 392 102 389 271 135 198 418 381 382 169 273 98 409 466 184 180 358 246 331 231 340 450 236 364 464 444 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.51 10 -0.77 11 -0.7 12 0.05 13 -0.57 14 -0.57 15 -0.62 16 -0.9 17 0.28 18 0.28 19 0.54 2 1.51 21 0.28 22 0.11 23 0.04 24 0.23 25 0.41 26 0.47 3 -0.56 34 0.4 35 0.15 36 0.15 37 0.4 38 0.4 39 0.5 4 -0.68 40 0.5 41 0.5 5 -0.55 6 -0.54 7 -0.77 8 -0.7 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 10 acceptor 1 11 acceptor 1 16 cation 1 16 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 13 23 cation 3 12 14 22 cation 3 14 15 26 cation 4 2 9 10 11 anion 5 12 13 22 23 24 rings 5 3 17 18 19 20 rings 6 14 15 22 24 25 26 rings 26 3 0 3 0 0 0 0 1 3