9017 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 8 8 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 8 13 13 4 5 7 15 6 16 17 8 18 19 9 20 21 22 23 24 25 26 10 27 11 12 28 29 30 31 32 33 14 34 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 7 15 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 -3.0016 -4.4276 0.3483 1.5847 -0.8032 2.1812 -0.0828 -2.0233 2.5842 3.7987 4.1319 4.9686 -4.1642 -5.0947 0.6345 1.3199 2.3679 -1.1087 -0.4692 3.0268 1.4651 -0.4767 0.7645 -0.8519 -1.7409 -2.4556 1.7739 3.2566 4.9078 4.492 5.5174 4.6966 5.655 -5.3355 -4.6347 -6.0217 0.2701 0.6027 -1.2731 -1.5823 -0.68 -0.3853 -2.5576 -0.2855 0.7367 0.996 2.1414 0.1038 0.676 1.2369 -0.5469 -2.3517 -2.021 -1.3888 0.2165 -0.7292 0.0026 -3.2955 -3.0118 -2.3572 0.4564 -1.1609 1.4137 2.7714 2.7718 1.7703 -0.1359 -0.8547 0.618 0.4682 2.1034 1.5582 -0.5279 1.2591 0.3505 -0.5257 -0.483 -1.2804 1.0695 0.3424 -0.3648 0.1563 1.0693 -0.1661 0.0664 -0.9657 1.1214 -1.2628 0.1069 -1.2637 -1.0172 -1.8853 -2.0135 0.3626 1.5949 1.8212 1.0984 0.8375 -0.0961 1.2587 0.6234 2.0341 0.7518 -0.6132 -0.8468 -1.7043 -1.4474 -0.4822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000233900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.8778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.302 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 17060337427086381799 12006461 19 10737283545620450436 122479 349 18339360898133362990 12596602 18 15792021099034338420 12616999 72 15410896236451431884 13955234 65 18191308165809171403 14123255 352 18411135878748990324 14123255 52 18409444778404744231 14251732 14 16343122741467534765 14251764 30 13768473225375888336 14252887 29 9223223036065861622 14455015 7 9583514343793321261 15061688 2 18341326790506033330 15342816 4 11383843662227506076 15531645 54 18409731738656150062 17834072 32 18196657513137433708 18186145 218 18338813229415358519 193927 3 9511460056647940197 19782 4 18335698355881181533 20281475 54 8718564821446983206 20374829 77 11023830548016163357 20724930 31 9439403527867260204 20871998 22 9079119947018516110 20871999 31 15482667996584950173 212847 35 18408605868719172004 212916 134 18188198892600559762 21401589 2 18197496431454788616 21452121 103 18262511485997170714 21524375 3 18410857650788628502 231179 274 18409446968574347076 23402539 116 18411693314064318846 23402655 69 17632580469960380812 23500284 214 18337957895294512530 2916195 48 18341045310823269224 328317 168 18272930552660804621 351380 180 18201998837545506168 42 15 13479134592441442589 474 4 18341895220579501840 5352402 22 12901533625274231064 59682541 52 17489038041606600228 83771 10 10665220467310192694 94968 8 9583520915003483308 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 10.91 2.08 1.13 5.63 0.71 0.05 -8.05 0.17 -0.91 0.69 0.11 -0.01 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 513.267 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 356 168 103 99 90 271 229 65 297 142 23 313 206 157 255 173 293 108 300 36 169 197 333 8 163 343 91 4 95 182 151 38 46 175 211 221 156 309 34 170 89 261 140 123 270 305 136 1 284 92 138 323 322 7 355 331 155 73 177 291 137 231 187 324 5 326 207 238 311 101 171 194 145 87 257 332 278 112 249 301 205 141 67 164 6 299 82 236 233 274 135 52 93 351 139 17 81 325 165 216 346 234 100 350 68 252 39 258 289 253 3 298 341 307 247 25 64 180 26 251 317 28 94 144 294 265 18 118 40 195 185 338 192 235 22 354 80 188 263 74 158 148 254 21 9 314 172 264 132 10 29 312 161 60 150 279 110 290 209 167 71 63 130 114 306 277 214 250 302 259 104 160 31 244 176 243 75 339 336 120 47 283 222 201 125 126 105 76 166 287 281 83 131 122 77 262 129 267 280 342 149 239 334 159 33 292 310 319 146 268 345 127 203 98 56 228 50 347 344 200 320 191 128 179 272 210 256 296 212 321 19 53 111 275 181 245 288 11 282 109 330 220 352 41 86 113 70 230 20 57 119 199 184 107 225 61 88 152 240 232 147 217 49 304 219 35 285 224 241 153 124 218 353 273 215 198 54 115 154 295 27 162 204 349 48 143 58 308 286 102 189 174 269 227 44 24 328 190 329 266 43 260 348 42 79 337 237 178 55 226 208 97 340 303 117 213 37 85 106 13 327 315 59 12 335 30 14 186 121 51 316 96 183 84 15 78 133 196 246 318 45 248 242 16 66 134 116 202 32 193 223 62 276 72 69 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 11 1 -0.43 10 -0.28 11 0.14 12 0.14 13 0.66 14 0.06 2 -0.57 27 0.15 6 0.14 8 0.28 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 2 acceptor 1 7 hydrophobe 3 10 11 12 hydrophobe 5 3 4 5 6 9 hydrophobe 14 1 0 1 0 0 0 0 1 1