15603189 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 37 17 16 9 8 8 8 8 7 6 6 6 6 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 2 2 2 2 3 4 4 7 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 24 24 24 17 5 6 8 11 23 16 24 13 13 26 12 14 15 13 17 18 12 25 27 16 28 19 29 20 21 22 30 20 31 32 23 33 23 34 35 36 37 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 11 2 25 12 27 9 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 27 28 29 30 31 32 33 34 35 36 37 1.1432 0.3244 5.7775 -4.2162 0.0712 0.7917 1.4916 1.4811 -2.8311 2.9156 -1.1041 -1.6378 1.9096 -2.9516 -3.8556 -4.0967 2.6463 4.1207 -5.0005 -5.1211 3.6194 5.0935 4.843 -5.4142 -1.5235 1.8298 -1.152 -2.1583 -3.8016 4.3303 -5.7994 -6.0371 3.4401 6.0469 -6.2958 -5.5119 -5.3399 -1.9287 3.0586 -2.8514 -2.8062 3.5234 4.0067 1.145 1.7855 0.5455 -0.0549 2.2951 1.3057 0.9932 -0.7826 1.1452 -1.5108 -1.3888 0.3662 0.4172 -0.9108 -2.34 -0.5848 -1.9379 -3.4903 2.6194 1.5563 1.0088 -1.2614 2.1821 1.4171 0.886 -1.4172 -3.3983 -0.2723 -3.0301 -3.5809 -4.5069 1.1871 -0.3978 -0.6067 -0.7106 -1.7538 0.6029 1.7455 -0.5077 -0.2238 0.2964 0.1856 -0.561 0.6047 -0.6331 0.5087 -0.31 0.5304 -0.2338 0.8318 0.4227 0.2231 -0.541 -0.3126 -0.3471 1.1303 -1.4476 -1.4886 -1.2033 0.8302 -0.4115 1.3991 0.7071 0.3943 -0.9568 -0.8064 0.74 -0.747 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EE15F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.9306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18411985753918553846 10369192 42 17270848940120322016 10622 236 17556561464910112279 10928967 22 18333726892999784523 11045515 52 18187646868796610765 11069576 57 17836069440718448847 11315621 136 18045501073939943183 11315621 246 18122919637888460438 12107183 9 18342470210138845641 12553582 1 18335409137125909113 12633257 1 15482666922600708021 12788726 201 18044936766454902232 13103583 49 17988937634514824713 13533116 47 18124031497752920451 13692114 37 17331951133084528168 13989917 61 17760929937148330723 14251757 5 18045775689711964469 14251764 30 18342179934146384710 14341114 176 18342179977222482659 14420673 8 18342746165628971167 14466204 15 9511465498197827038 14767858 380 18115323266802789052 14863182 85 17904476659999533052 15352361 1 18410572885750710159 15537594 2 18261679181686534907 16110190 28 18343585122590513858 17492 89 18267866280114481463 1813 80 18040432204918731613 20291156 8 18409727339881827017 20645477 70 17826218873211749885 20775438 99 17689980654735589695 20775530 9 18410846642776886419 22950370 63 18411986844866588004 23379529 103 18198629822207042878 235170 7 15791728572911479155 23559900 14 18341040922183993385 2838139 119 10665235868983736362 314194 84 18336274542844817777 3421961 26 18340766052049917081 3737641 26 18265902345614031866 46194498 28 17459186446820089261 463206 1 18334863826545423131 56633871 153 18341901753762933251 7970288 3 18411135835704735719 88748 71 18338239387910132051 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.9 12.61 4.46 1.06 2.14 1.47 -0.08 -13.14 1.11 0.56 0.84 -0.06 0.3 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.115 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 314 278 232 138 394 212 248 106 194 197 268 242 90 92 210 338 324 132 276 291 107 180 246 188 383 257 244 370 61 240 142 273 372 403 297 336 217 404 258 238 113 93 275 391 214 281 166 8 388 261 292 334 27 401 224 73 279 193 136 123 325 99 368 117 103 121 101 184 102 377 382 46 216 230 237 320 47 293 286 254 321 241 205 91 406 373 215 250 330 111 198 399 86 296 285 271 357 361 356 379 85 277 127 255 228 274 234 134 36 124 339 319 186 218 243 231 26 381 396 162 398 380 284 348 328 317 287 236 360 407 229 326 44 182 251 133 289 28 185 176 283 393 221 298 175 178 29 266 213 264 385 263 225 177 31 366 262 358 378 66 181 389 104 318 152 239 397 145 33 226 94 409 189 333 222 395 211 130 269 260 122 310 305 223 32 147 252 68 204 331 199 300 37 233 96 294 35 327 187 267 410 332 203 60 82 14 307 192 249 108 344 119 247 335 309 354 265 350 365 280 24 295 174 207 329 219 150 200 209 112 311 126 371 67 270 235 83 306 97 302 364 88 220 374 69 80 139 384 301 345 171 322 196 10 141 70 272 282 183 114 195 349 202 387 153 146 7 201 158 208 400 256 347 340 76 87 355 308 386 206 143 369 191 129 140 351 362 299 95 100 392 5 109 155 253 128 346 84 343 341 316 190 245 315 71 45 359 41 49 17 125 167 290 402 304 312 154 353 110 367 405 57 342 160 151 105 34 288 55 56 172 408 375 63 323 89 98 169 118 22 9 390 352 6 165 20 376 115 64 38 313 78 74 303 135 259 168 12 164 116 161 227 120 149 15 157 77 81 39 363 50 21 42 179 54 337 40 65 11 173 18 25 51 159 52 79 156 58 144 13 59 72 23 48 170 19 4 131 137 43 163 148 2 3 16 75 30 62 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.09 11 -0.17 12 -0.18 13 0.72 14 -0.15 15 -0.15 16 0.08 17 0.18 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.28 25 0.15 26 0.42 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.65 6 -0.65 7 -0.57 8 -0.79 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 10 17 18 21 22 23 rings 6 9 14 15 16 19 20 rings 24 0 0 0 1 1 0 0 1 2