53180926 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 49 50 51 52 53 54 55 56 57 58 59 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 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 23 23 23 24 24 25 26 26 27 27 28 28 29 30 30 30 31 31 31 22 25 30 8 9 12 7 10 39 12 20 22 23 48 8 11 32 33 34 10 35 36 37 38 13 14 15 17 40 18 41 16 42 21 22 19 43 19 44 45 21 46 47 24 49 50 25 26 27 28 51 29 52 29 53 54 31 55 56 57 58 59 2 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 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 7 4 8 11 32 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2.7037 2.0635 -2.8416 -4.9439 -2.2848 2.0854 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0.2507 0.0204 -0.4959 -0.9566 -1.4731 -1.7034 1.5098 2.7201 1.749 1.5817 1.8523 -0.3473 -1.8332 -1.9048 -1.7187 -0.2236 1.0029 -0.8594 0.2234 0.0121 -1.799 -1.388 -0.4032 -0.0755 1.4569 2.2785 1.3676 -0.3296 -1.1539 -2.0551 -2.4658 0.8917 1.844 3.3284 3.3383 2.4126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032B79FE00000011 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.1464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18191581059071484798 10670039 82 18410016533336612630 10871710 139 18411138026659685639 1100329 8 17905334271085399039 11059048 146 18339089181122207300 11211813 163 18264227859094532318 11513181 2 18199469870053869431 12100795 323 18044374911618135340 12355185 1 18059275643869738381 12978246 48 18335134250650051472 13122387 1 17690272720937102201 13617811 41 18335129921745854981 13911987 19 18334565863795905631 14114211 80 18198925667906422969 14251757 5 18340781428607200004 14466204 15 17759512279648522754 14840074 17 18260559930584232117 14955137 171 17902247924539646075 15001296 14 17970629803497061445 151778 21 18121505643827508528 15320467 1 18409732897664466820 15575132 122 18187649081079022437 17977149 70 18267308823160507432 19611394 137 17753066161250897379 20764821 26 18122621643776360685 22113638 7 18263361563410258685 3298306 158 18198617740157869485 338550 245 18264209115208262358 4573279 73 18051952755444461653 508706 21 18341060639851601934 6036956 94 18115036315158110221 6287921 2 18121782729442315567 6371009 1 18192691398132680238 6608658 132 18341322409413188543 6700243 42 17479498893699877094 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.3 9.89 6.46 1.49 5.23 2.38 -0.53 -3.1 3.11 -3.36 0.31 1.07 -1.21 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1300.031 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.3 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 17 46 25 274 441 196 323 244 51 327 14 361 278 34 442 16 218 415 210 58 402 271 108 376 263 20 319 336 432 281 332 225 338 163 315 388 131 179 78 150 419 366 93 235 351 183 234 255 311 309 410 426 232 429 404 283 436 306 344 299 294 365 89 422 279 71 392 192 69 292 99 413 204 259 296 231 228 377 242 427 203 261 372 354 370 216 341 243 435 321 229 155 21 165 423 175 144 123 110 151 408 191 90 340 258 236 375 358 49 417 318 246 50 160 109 424 248 83 104 107 329 212 325 85 62 443 345 305 386 170 52 45 379 214 333 357 147 130 421 280 198 166 270 307 282 334 219 136 300 42 267 82 119 207 385 308 26 9 393 18 430 363 273 72 316 168 260 254 245 253 411 66 84 290 226 81 193 132 37 6 101 118 33 224 140 156 418 266 189 145 102 291 157 29 399 407 87 128 113 241 391 139 390 328 355 364 176 172 425 257 100 184 348 416 68 86 88 202 405 182 374 320 360 154 96 303 55 313 317 171 301 264 428 4 269 121 199 356 74 221 250 409 148 80 106 141 2 48 233 129 240 67 401 298 268 197 65 158 133 262 64 126 30 434 11 368 247 134 383 371 396 310 115 220 302 76 181 120 337 105 7 10 173 438 162 384 53 304 91 439 38 275 43 239 346 153 373 285 403 47 222 3 215 138 265 13 178 217 297 395 397 111 205 116 209 23 349 142 412 362 314 201 60 353 230 343 40 284 180 389 167 295 135 35 127 277 382 59 188 125 288 36 44 200 251 347 359 12 161 95 159 440 381 249 400 211 32 137 378 124 206 287 352 79 5 56 331 112 398 322 70 75 92 252 31 1 330 342 387 63 289 227 195 187 174 335 324 367 103 169 394 293 54 256 97 143 286 339 238 94 39 8 177 237 152 380 185 276 369 186 437 223 194 326 406 190 73 350 312 61 24 213 149 164 27 41 122 431 117 414 114 146 57 77 272 208 420 22 15 98 19 28 433 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.27 11 -0.14 12 0.41 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 0.54 23 0.44 24 -0.14 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.28 39 0.36 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 5 -0.62 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 0.41 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 6 donor 3 3 5 12 cation 6 11 13 14 17 18 19 rings 6 24 25 26 27 28 29 rings 6 3 4 7 8 9 10 rings 6 5 12 15 16 20 21 rings 31 1 0 1 0 0 0 0 1 2