45452 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 17 17 16 16 8 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 12 13 8 10 9 11 6 7 8 14 15 9 16 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 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 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 1.6559 -4.476 2.5552 -2.3062 0.3996 1.66 -0.6686 2.7702 -1.992 3.2249 -2.9044 3.2755 -3.1942 1.667 1.8249 -0.5196 -0.6693 3.7559 2.7314 -1.9526 -2.823 2.6179 4.2413 -3.8099 -2.1485 3.893 3.705 -2.3015 -3.5339 -3.1531 -1.9851 -0.1128 0.5698 1.9336 2.0355 2.2492 1.6097 2.2128 -0.9322 -0.2522 -2.4458 -1.7294 1.429 3.0799 3.2614 1.5558 1.7452 2.2276 2.9145 2.5109 -0.6747 -0.5646 0.2556 -0.1699 -2.7431 -2.8988 -2.2673 -2.1913 0.0645 -0.7036 -1.0247 -0.7611 -0.1819 0.4667 0.7014 -0.481 -0.0465 0.44 0.7326 0.2872 0.5067 1.3796 0.7571 1.0967 1.5496 -0.0258 -1.3845 -0.8864 0.6 1.3137 0.6155 1.0818 1.519 -0.5667 1.186 0.1709 1.4388 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000B18C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.3944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12038231 1 17546166762677997731 12596599 1 17845395321940705827 12824470 246 18201445817519595857 1420 336 17904206931694560450 14251705 54 18409731729333193826 14251717 144 18267302221547749399 14251731 5 18410578387683184471 14251757 5 16539910763479027070 14916288 52 18123474882021939398 20621476 51 18272645727947648767 20645477 70 17902504123828575889 2871803 45 18338802341493902204 33824 294 18124031488260840897 4283 87 17768802414474543991 556388 4 18410289254843185975 8199 65 18266180719650215270 9795274 37 18259705575241566098 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 273.1 7.68 4 0.97 3.84 1.09 -0.1 5.42 -0.65 -0.97 0.42 0.12 -0.01 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 450.708 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 101 305 277 113 207 217 78 229 223 194 348 338 124 84 281 179 262 369 90 212 345 334 192 222 69 328 226 340 236 356 343 331 98 306 285 64 368 119 118 41 170 186 254 127 322 366 298 309 135 209 109 107 96 47 337 125 116 319 231 240 367 253 169 158 92 16 178 133 123 258 294 182 99 225 268 51 275 252 121 235 56 62 289 272 219 221 94 359 312 31 146 347 108 311 143 339 316 241 263 232 159 216 46 276 55 104 246 162 349 105 197 351 50 346 307 203 248 255 200 327 173 228 4 75 317 287 284 151 5 245 19 25 205 249 36 325 257 33 100 361 330 87 357 344 184 290 88 227 79 117 352 176 206 175 243 53 335 43 181 353 314 296 370 13 106 251 32 213 180 230 350 155 83 297 358 310 38 21 293 30 54 144 261 318 157 172 279 202 264 138 242 291 193 10 371 40 141 130 292 110 332 14 244 265 218 341 183 323 120 364 128 126 114 283 326 274 45 17 28 156 198 363 115 174 304 26 35 147 111 329 60 29 139 282 234 73 247 59 148 82 89 65 150 134 112 220 24 85 103 336 210 23 149 42 15 286 333 250 270 161 142 239 81 188 233 280 132 360 196 171 355 91 20 211 177 324 365 163 299 302 266 37 48 66 71 131 153 199 190 300 354 61 295 237 76 308 68 303 271 9 167 129 288 215 7 256 273 49 168 136 267 164 160 12 214 93 58 2 145 44 6 185 313 204 189 86 208 191 22 95 187 52 278 195 342 201 260 11 137 67 259 77 18 39 166 238 315 34 301 102 70 269 320 362 3 8 224 122 63 152 140 154 97 80 74 321 27 72 165 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 10 0.23 11 0.23 12 0.29 13 0.29 2 -0.29 3 -0.46 4 -0.46 5 -0.56 6 0.28 7 0.28 8 0.23 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 5 acceptor 13 0 0 0 0 0 0 0 1 1