43955019 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 16 9 8 8 8 8 8 7 7 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 2 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 16 16 16 17 17 18 18 19 19 20 20 21 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 4 5 10 12 31 15 24 14 22 13 14 16 22 25 44 11 15 32 14 33 34 13 17 18 19 22 35 36 20 37 21 38 23 39 21 40 41 24 42 43 26 45 46 27 28 29 47 30 48 31 49 31 50 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 1 11 15 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 -1.7284 5.2563 -4.3465 -1.507 -1.8272 -2.7716 0.5337 -0.7674 2.2615 -3.1669 -2.9575 -0.4037 -0.0306 -2.1651 -4.3527 0.009 0.3375 1.1433 -5.4817 1.4752 1.8832 0.9321 -6.2165 -5.4841 3.3601 3.8658 4.883 3.3187 5.353 3.7888 4.8059 -3.343 -2.4508 -3.9284 -0.6453 0.5238 0.063 1.4892 -5.7441 2.0523 2.7749 -7.1615 -5.6271 2.4955 4.1557 3.0414 5.3154 2.5269 6.1438 3.3625 1.2413 2.9274 -0.2671 0.2848 2.6578 -2.5805 -2.0282 -1.4586 -2.5948 0.7956 -0.4139 1.0171 -0.2713 -1.5678 0.7379 -2.6653 2.1465 -0.3872 1.511 2.0038 0.7381 -2.4043 0.9451 -0.1339 -2.3678 -0.9559 -0.6229 0.0227 0.6887 1.3343 1.6674 1.6558 -0.1027 -0.8067 -3.4916 -3.0084 3.1442 -1.3451 2.3751 2.8782 0.6231 1.2813 -0.8681 -2.8922 -3.0751 -2.6084 -1.3757 -0.2222 0.9487 2.0967 0.2312 0.7397 1.1336 1.2986 0.5315 -0.6722 1.5388 -1.0223 0.0913 -0.7226 -1.6286 -0.9273 -1.3503 -1.0371 0.2187 -0.7318 -1.2965 -2.1177 0.3577 -2.0858 -2.4889 0.4393 1.4269 1.8648 1.0026 0.9325 0.0379 1.7623 -0.0268 1.6976 0.8031 -1.3844 -2.5514 -1.9579 -0.4322 -1.6337 -0.968 -2.4949 -0.2357 -2.3716 -3.0983 1.8281 2.6441 -0.8511 0.7425 2.0238 -0.6157 2.4648 -0.7241 2.3428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029EB34B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18408326580170711880 10674148 151 17989494026923713508 11115154 58 17121945460231143471 11578080 2 16342878645058522375 12166972 35 14490473037470824458 12422481 6 18260266309371306725 12633257 1 18058997407287740946 12788726 201 17060343972395184073 13140716 1 18265904725305079709 14341114 328 18060128843264743432 144659 39 18201725076266801135 14840074 17 18335137596276802189 14955137 171 18113908143133426028 15163728 17 16845576430487143735 15183329 4 9367341548620516827 15297060 5 18271249412936743826 15840311 113 18342459201762878689 17980427 23 18059008501125327445 1813 80 16805605832763938612 18785283 64 17168442552511063893 21033648 29 18195789804978275617 23559900 14 17970085352505821239 3729539 64 9151167654331775393 392239 28 18337379492107010082 469060 322 17024009618734391350 504579 68 10591468436382755761 6287921 2 18409724024673496310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.23 11.85 2.98 2.12 4.96 0.77 -0.47 -4.45 7.56 -1.89 -0.06 -0.12 -0.37 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1285.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 361 207 135 186 320 269 185 386 91 375 356 25 234 398 405 195 253 53 400 114 292 340 338 313 137 391 215 88 127 188 174 389 175 179 279 216 307 231 49 257 384 60 347 61 271 283 223 360 270 367 278 1 54 399 326 244 139 383 225 358 73 218 170 255 277 295 284 345 156 26 199 72 117 99 385 402 302 346 63 209 194 323 319 348 317 44 52 171 89 149 343 312 381 105 95 187 120 84 394 126 286 265 246 357 3 353 376 6 298 226 395 341 296 351 289 263 93 339 334 82 368 388 404 66 276 342 158 69 252 133 184 300 200 359 315 180 115 247 159 362 393 205 335 138 331 37 46 196 392 229 352 268 152 303 259 119 262 213 328 267 214 372 366 21 221 288 181 327 285 242 62 140 230 390 243 81 396 32 108 98 344 202 166 192 275 151 15 4 330 403 13 157 382 58 256 121 272 147 94 30 128 260 38 141 406 162 314 401 311 104 178 90 397 169 118 378 261 134 153 41 266 318 107 85 316 287 273 371 251 219 336 322 236 217 113 306 204 168 238 160 112 210 45 280 197 387 144 245 18 250 290 377 274 8 350 129 167 9 363 48 239 379 97 329 373 305 201 281 173 29 310 68 177 131 258 78 189 249 333 101 7 198 237 132 299 374 150 122 297 102 241 10 24 148 27 291 248 364 17 51 355 111 176 125 224 136 23 74 324 349 203 206 264 370 282 228 211 40 308 235 92 36 110 50 67 22 222 146 365 124 332 155 193 79 19 325 71 190 293 57 165 227 28 34 106 232 43 164 337 212 142 5 12 369 20 87 100 154 354 172 301 309 145 83 76 321 163 35 240 16 80 161 70 39 75 304 33 191 59 11 183 123 96 31 220 208 380 233 56 130 143 103 42 254 182 64 55 65 109 77 86 116 294 47 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 1.2 10 0.29 11 0.06 12 -0.01 13 0.12 14 0.57 15 -0.04 16 0.36 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.01 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 0.19 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.57 7 -0.57 8 -0.48 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 3 15 19 23 24 rings 6 12 13 17 18 20 21 rings 6 26 27 28 29 30 31 rings 7 1 8 10 11 12 13 14 rings 31 1 0 1 0 0 0 0 1 4