66228872 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 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 8 11 26 11 5 21 22 6 7 12 13 14 9 15 16 10 11 17 18 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 5 4 6 7 12 3 1 8 1 10 11 17 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 -0.3629 -2.8993 -2.9751 3.1257 1.9989 1.0866 2.5199 -1.4282 3.4637 -2.0271 -2.5022 1.4558 0.7753 1.6448 1.6821 3.0335 -0.8347 4.4108 3.6978 3.0063 2.7731 3.6807 -2.6162 -1.2726 -2.7134 -3.5953 0.3567 -1.0557 -1.0102 1.1273 0.3139 1.2275 -0.8951 0.4652 -1.7955 1.8623 -0.5965 -0.0481 2.105 1.6095 -1.5206 -0.5543 0.2363 -1.2952 -2.6926 -2.1145 1.9349 0.5946 2.1185 2.6388 1.9114 -1.7426 -1.2346 1.3262 -0.941 0.748 0.2743 -0.5608 -0.5288 0.2206 0.2607 0.3257 0.1097 1.155 0.0133 -1.4245 -0.8552 -1.4368 1.1116 0.4834 -0.3219 1.2025 1.2608 1.416 -0.5629 0.4776 1.1793 1.2478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F2928800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.6315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 12324254853409648086 12932764 1 18059863878079177412 14965852 173 18338518521670587568 15775835 57 17560805475763733570 17834069 15 18269559338377726044 17841504 4 18343016679680032104 18186145 218 9367352543620535380 20201158 50 18114738338641811930 20645477 70 18341040852657843750 20711983 138 18260268525331688715 20711985 344 16661758856932533428 20828058 19 18412258441555674583 21028194 46 12247688187681850885 23532345 11 18334011674916358681 3248919 1 18040998461848946372 81228 2 17895464826480211965 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 213.5 5.99 1.77 1.08 1.76 0.07 -0.1 -2.42 1.16 0.15 0.22 -0.36 -0.07 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 381.614 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 139.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 327 194 255 116 373 279 274 193 205 113 292 258 60 245 291 24 339 337 110 51 280 379 356 284 22 99 307 353 211 266 111 106 191 240 14 323 369 48 299 67 400 350 137 386 390 90 346 326 98 20 366 302 173 396 322 254 371 63 257 117 273 27 210 17 212 239 405 343 217 319 19 376 33 235 215 203 330 199 335 12 262 399 334 59 231 185 370 65 377 324 196 150 332 53 177 18 256 336 151 198 395 306 300 186 341 219 160 250 315 221 140 164 148 222 242 154 156 338 392 318 76 79 388 397 2 329 136 285 325 201 298 278 218 145 403 252 238 406 226 170 243 71 354 261 321 259 169 380 267 385 122 264 253 37 394 224 36 342 121 297 114 401 153 149 96 86 197 126 208 179 97 152 289 172 61 391 220 383 64 375 328 283 398 234 29 384 39 130 89 251 312 92 272 308 35 229 232 88 277 181 9 288 16 223 287 263 281 189 230 270 236 183 42 402 352 349 227 372 237 275 105 45 176 304 206 132 247 333 66 200 382 85 228 62 81 268 131 241 178 207 155 387 348 135 271 7 309 269 56 167 139 276 115 142 11 187 331 286 124 171 119 290 246 4 316 248 100 73 282 260 23 93 112 225 192 213 75 249 103 202 305 295 74 146 83 180 195 357 311 303 38 84 347 82 30 1 389 120 94 54 157 361 233 72 47 216 104 158 50 364 52 70 184 317 310 40 49 128 161 301 55 168 144 313 378 214 175 209 314 368 182 109 78 355 159 359 26 404 32 340 320 127 95 294 363 80 69 77 293 118 13 147 265 15 296 43 125 165 367 108 141 188 68 133 138 41 351 204 362 365 46 393 358 34 345 57 21 360 244 28 10 91 129 163 123 107 344 143 381 374 5 87 102 58 190 174 101 134 8 31 162 44 6 166 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.46 11 0.66 2 -0.65 21 0.36 22 0.36 26 0.5 3 -0.57 4 -0.99 5 0.27 6 0.23 8 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 9 hydrophobe 3 2 3 11 anion 11 2 0 2 0 0 0 0 1 1