68118423 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 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 15 15 15 8 11 4 10 13 25 14 13 14 8 9 18 10 16 11 13 17 12 19 20 21 22 23 24 15 26 27 28 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 10 16 3 1 9 7 11 13 17 3 1 10 2 8 12 19 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 -0.4233 2.3129 -4.7297 3.5249 -3.6261 2.8981 -1.5205 -0.3918 -2.6066 0.933 -2.041 0.9918 -3.6797 3.6101 4.7477 -0.5462 -3.0196 -1.8076 1.0539 -1.911 -2.6657 0.8313 1.959 0.2296 -5.4455 5.6854 4.566 4.8223 -1.2483 0.4673 -0.7774 0.4697 0.7098 -1.6413 0.8195 0.5328 -0.0796 0.9254 -1.4893 2.4208 0.0161 -0.646 -0.4796 1.0709 0.259 1.793 0.3904 -1.9553 -2.1418 3.0195 2.7063 2.713 -0.7298 -0.3629 0.3863 -1.3703 -1.2926 -1.3789 0.2812 -0.2418 1.6103 0.5027 -0.0149 -0.913 -0.4289 -0.2747 -0.5227 0.0198 0.6057 0.5421 1.5058 -1.8572 -1.3886 -0.1082 0.6756 0.4599 -1.1396 -0.8841 0.4492 0.75 0.9502 0.9566 2.1475 2.1363 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040F679700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.0341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18411986883447616196 11132069 177 18271805700652077495 12251169 10 18343021120496673295 124424 183 18186796959704587445 12553582 1 18410007745743717908 12644460 14 18262524813713752520 12892183 10 17775002362547256730 13705890 14 16298385764779439692 14178342 30 17846777446558623814 14252887 29 18341333306172134814 15375462 189 18334007303061267408 17041 49 18342459274297469652 17834074 16 16443069417029728075 17862501 102 18272932765165067623 1813 80 17895481328297853582 18186145 218 13326583950978058245 193927 3 17603871036138170906 20112054 13 16773793705834504380 20432913 95 18040999535469301850 20645477 70 17530681039027370998 20671657 53 16370725898824603108 212916 134 17489588931107236987 21501502 16 17984701379105197877 22094290 60 14562525163540611367 2255824 54 18117848913177677836 22926399 37 11455890273686008795 231179 274 13758352285081849250 23382010 3 8862643686578196052 23402539 116 17560795555264947533 23402655 69 9079127652015719867 23463225 33 18409733962573373468 2748010 2 17839759070754619397 4072396 5 18342175523425539429 42 15 18259985972260041069 474 4 12895070747191373418 4990 188 14273455898492315836 548570 60 14692569909684277683 83771 10 18113051632265660244 90316 7 18340488876409368093 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 287.93 8.5 1.7 1.35 0.26 0.43 0.09 -2.01 4.58 0.38 -0.1 0.44 -0.08 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 546.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 57 164 48 252 185 295 378 98 383 10 171 232 7 196 87 115 379 396 314 234 246 120 210 228 390 224 303 42 50 126 373 336 385 348 59 350 325 109 334 148 360 102 16 190 76 250 370 282 180 328 257 40 352 299 131 262 169 116 347 170 223 60 162 64 238 66 22 91 12 124 136 108 205 201 391 206 187 342 176 380 129 28 73 75 343 160 139 280 349 159 11 332 199 83 275 309 8 354 213 99 15 92 305 272 77 49 197 43 211 240 26 337 381 382 188 294 67 279 100 104 316 46 260 312 287 112 105 245 6 33 212 315 285 156 321 84 359 44 72 37 140 74 289 393 150 178 330 356 387 361 24 152 368 111 320 364 14 363 198 322 157 13 317 371 204 55 38 323 369 97 141 82 300 249 21 179 292 35 96 65 283 184 384 54 53 290 256 226 341 331 94 278 267 277 308 113 34 329 217 268 306 25 39 56 117 247 326 219 31 86 68 149 18 394 71 274 258 36 230 127 221 114 3 318 123 167 310 63 30 338 327 166 293 239 357 259 47 276 333 52 70 358 62 254 302 193 271 214 79 174 163 266 145 137 153 367 69 297 151 101 121 286 345 269 218 261 203 395 209 229 9 51 130 45 273 235 80 128 227 242 200 88 202 304 222 251 41 165 301 135 298 397 253 208 147 118 248 255 181 29 175 307 155 183 78 263 362 182 189 339 20 231 5 311 161 125 244 215 61 119 168 392 233 386 132 324 355 81 351 58 296 335 236 90 376 216 32 375 144 110 207 319 19 95 143 377 389 195 23 353 158 134 106 194 17 4 291 85 237 243 225 241 288 220 284 89 346 281 122 265 103 374 340 366 172 186 93 264 388 270 154 191 2 192 142 133 27 344 372 146 107 173 177 138 313 365 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.46 10 0.23 11 0.23 13 0.66 14 0.66 15 0.06 18 0.36 2 -0.22 25 0.5 3 -0.65 4 -0.16 5 -0.57 6 -0.57 7 -0.9 8 0.5 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 12 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 3 5 13 anion 5 1 7 8 9 11 rings 15 3 0 3 0 0 0 0 1 1