8184 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 36 3 4 13 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 33 34 35 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 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 30 31 32 33 34 35 36 -6.9073 0.6354 -0.6443 1.9132 -1.9582 3.1937 -3.2387 4.5054 -4.5136 5.7501 -5.7586 7.0229 0.6196 0.646 -0.641 -0.6247 1.9052 1.9261 -1.9775 -1.9607 3.1432 3.219 -3.2002 -3.2689 4.5497 4.5013 -4.5559 -4.5046 5.7688 5.7166 -5.8249 -5.7677 7.9012 7.1003 7.0481 -6.8557 0.3335 0.4286 -0.414 -0.4128 0.3733 0.4262 -0.4643 -0.3632 0.3755 0.5244 -0.5011 -0.3061 1.0982 1.0669 -1.046 -1.097 -1.1166 -1.0149 0.9789 1.0814 1.0733 1.095 -1.1052 -1.1323 -1.0363 -0.9984 1.0451 1.0276 1.1496 1.1988 -1.1137 -1.1649 0.3469 -0.9698 -0.9196 0.8512 0.0987 -0.0559 -0.0467 -0.0958 -0.0871 -0.0257 -0.0217 0.028 0.0212 0.0397 0.0443 0.1008 -0.9244 0.836 0.8504 -0.9054 0.7455 -1.0123 -1.002 0.7514 0.8593 -0.8954 0.8678 -0.8913 -0.8372 0.9224 -0.8468 0.9034 -0.8604 0.9031 -0.86 0.9146 0.1082 -0.7663 1.0071 0.9202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FF800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.1488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12091667 2 18333449846719157783 13533116 47 18335132052102063330 14123238 8 18410573985156725902 1420 363 17967817145515748898 14251764 46 18411699885074144006 17834076 25 18410856563945312866 20281389 69 18409445890965187472 20621476 8 18409168770694515709 20767249 213 18410856576819665252 23402539 116 18342734139213698727 23521765 1 18341894095129018374 33684 2 18410854356321579723 42788 4 18410292514812664116 8209 1 18410292514838959965 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.09 19.3 0.78 0.61 0.09 0 0 0.16 0.97 -0.04 0 -0.05 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 423.44 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 213 327 306 82 132 317 50 46 133 356 265 230 316 254 41 160 231 15 253 285 347 296 101 68 2 360 69 73 165 189 354 159 18 29 217 72 181 22 171 83 349 62 23 283 345 311 255 289 74 106 14 5 346 147 247 191 139 102 212 33 96 208 320 339 24 134 215 108 81 75 310 192 148 261 274 140 193 203 111 10 48 37 357 321 361 60 248 32 249 53 6 228 9 322 179 338 4 166 358 292 114 156 65 142 130 270 352 8 66 42 334 59 277 170 35 308 328 12 157 175 127 25 294 263 13 187 195 326 154 340 236 214 197 121 330 80 314 126 355 107 325 173 279 241 141 150 252 64 246 26 143 87 177 100 180 115 286 344 120 155 67 275 129 61 36 271 94 63 335 30 319 95 329 350 219 113 78 332 163 47 57 52 348 49 239 336 184 93 109 278 161 7 245 351 135 158 11 234 266 34 233 295 3 269 45 341 225 89 169 20 28 290 86 128 337 172 84 144 353 284 342 267 131 293 313 199 118 76 38 315 19 238 297 174 272 117 262 343 77 98 204 250 90 216 229 125 242 44 282 152 70 291 16 305 56 88 138 331 55 39 185 198 359 146 258 243 221 201 227 103 304 168 312 92 209 223 280 119 105 110 323 167 251 43 151 186 226 188 31 268 302 210 17 124 196 224 27 256 99 300 298 220 176 51 307 218 276 200 91 104 205 237 122 211 333 149 318 235 324 207 137 309 58 136 303 206 54 40 145 85 244 281 97 264 153 240 178 112 259 162 71 222 232 301 287 182 164 260 288 116 257 273 123 79 183 299 202 190 194 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 3 1 -0.68 11 0.28 36 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 acceptor 1 1 donor 1 12 hydrophobe 12 0 0 0 0 0 0 0 1 1