60210739 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 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 7 8 10 26 10 6 21 22 6 7 12 13 10 14 15 16 9 17 18 11 19 20 23 24 25 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 10 5 14 2 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 -1.2625 2.2432 3.6831 2.1569 0.6227 1.4942 -0.1025 -2.641 -3.8107 2.5977 -4.9813 1.256 -0.1062 0.9055 -0.6433 0.6218 -2.3146 -2.9551 -3.5057 -4.1486 2.6773 1.4538 -5.3392 -4.6944 -5.8124 2.9557 -1.1155 -1.5349 -0.1661 1.9915 0.7033 0.6912 -0.6086 -0.0339 -0.2413 -0.3464 0.6607 0.9344 1.5212 0.5108 -0.5189 -1.4176 1.0097 -0.2559 -0.0234 -1.2844 2.0152 2.7265 0.4504 1.7159 0.5006 -2.204 -0.078 -0.8011 0.2906 -0.4947 0.9115 -0.3527 1.226 0.3646 -0.591 -0.2475 -0.2277 1.7798 0.8488 -1.2576 2.1744 1.3635 0.3217 1.3899 -1.6218 -0.5615 -1.3711 -0.5635 0.7853 -0.2792 -0.9216 -0.7177 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396BE3300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 16415759730065635931 11987891 27 16988838367844040519 12815109 37 13901903406481151307 13549 16 18343021060599233115 14252887 29 12535632704022127981 15775835 57 17167858677529801355 18186145 218 17967246520708899261 20201158 50 18413112757695470078 20233049 118 17023175007450849756 20606313 2 18410293609691649645 20645477 70 18272935981626463871 20653085 51 18187369878187113625 20711985 327 11671778304090232547 21119208 17 18343300358059160215 22485316 2 17060331920996297839 23402539 116 18409719673243533701 23402655 69 18342457036898888533 93112 12 18411702118858149111 9882013 296 11530483324774197027 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 213.5 7.72 1.39 0.96 7.48 0.25 -0.18 1.18 1.58 -0.8 0.24 -0.07 -0.08 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 379.462 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 139.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 376 252 128 119 294 164 336 24 288 213 78 235 373 33 12 345 126 343 171 212 290 37 313 82 246 375 68 249 99 237 6 127 316 64 351 19 377 256 52 339 29 139 16 50 206 146 61 239 329 334 93 74 18 346 90 365 337 63 101 272 28 315 270 236 116 92 287 335 380 83 363 125 322 265 327 15 11 197 378 51 215 8 20 4 354 276 69 292 81 124 62 91 349 242 200 348 219 143 35 122 311 155 240 342 371 214 134 107 216 130 55 230 25 177 123 167 341 368 21 190 36 141 229 166 353 40 266 205 38 226 76 355 148 358 22 278 195 338 32 26 108 111 66 370 71 109 326 86 318 369 150 263 308 173 285 112 31 253 323 232 145 132 223 133 157 152 189 321 65 9 54 301 364 147 208 203 360 259 161 222 255 344 30 224 324 175 228 103 67 89 88 359 174 319 163 233 73 184 304 275 3 95 179 47 7 298 257 201 192 159 104 207 106 60 58 361 210 17 211 220 137 168 182 59 280 172 96 186 43 281 94 169 296 45 13 204 217 291 303 49 180 149 248 333 194 218 352 305 129 362 295 57 284 114 1 271 70 261 84 80 258 372 181 75 221 98 286 309 357 87 102 247 347 234 297 160 34 268 41 320 162 300 44 367 39 48 330 5 277 374 250 105 310 154 56 331 187 273 209 356 85 115 156 269 131 138 202 350 244 241 307 191 97 118 185 79 264 42 262 165 10 144 72 225 121 14 53 227 23 170 153 379 332 198 317 136 113 245 199 158 27 238 183 196 135 366 267 77 151 176 299 100 110 289 251 312 293 178 283 140 46 254 306 142 314 302 282 117 188 243 274 279 340 328 260 193 325 120 231 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 11 1 -0.46 10 0.66 2 -0.65 21 0.36 22 0.36 26 0.5 3 -0.57 4 -0.99 6 0.33 7 0.23 8 0.23 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 7 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 10 anion 5 1 5 7 8 9 hydrophobe 11 1 1 0 0 0 0 0 1 1