10143355 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 18 18 18 19 20 20 21 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 39 39 40 15 19 8 15 52 14 16 19 26 27 63 29 30 67 25 35 9 10 41 11 42 43 12 44 45 13 46 47 13 48 49 50 51 15 17 53 18 54 55 22 25 20 56 57 21 24 26 23 58 59 31 60 28 29 27 32 61 62 33 30 34 64 37 35 65 36 66 38 68 39 69 70 38 71 40 72 73 40 74 75 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 14 4 15 17 53 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 1.0906 -2.2596 1.2037 -0.4585 2.4652 -6.1836 2.9913 1.9378 3.4493 1.5389 3.9729 2.0657 3.5731 0.0302 0.8384 0.57 0.8429 0.4343 -1.8327 1.4648 -2.7897 0.2193 -4.2261 2.7297 2.2068 1.3147 3.3473 -5.0798 -4.9117 -6.3149 0.9929 3.426 4.6315 -4.9397 2.3622 4.7113 -7.4212 5.3028 -6.0377 -7.2584 1.6675 3.7116 3.9631 1.9396 0.4477 5.0649 3.586 1.5578 1.8289 4.0869 3.9048 0.9772 -0.7717 0.4086 1.5887 0.5049 -0.5548 -2.6491 -2.5594 -0.8566 2.7662 0.5045 2.6424 -4.6235 0.5382 2.9742 -6.92 5.0928 -3.9948 3.0098 5.2514 -8.3719 6.3017 -5.9352 -8.0982 1.527 -1.2535 3.2679 0.0334 -4.888 0.3576 0.5947 4.2016 3.9975 5.6471 4.4696 6.1165 5.9137 1.2489 1.9983 -0.9264 0.9786 -2.2763 -0.2163 -3.2781 0.8672 0.8704 0.5235 -3.4671 0.8382 -4.1497 -4.4926 -0.1744 0.8423 -0.2682 0.6202 -2.8774 -4.9596 -0.7418 0.4918 -3.3343 -0.9035 -4.3596 -1.3804 -1.4588 3.9928 2.9424 4.5603 6.3059 5.7544 4.3799 3.8191 5.5783 7.1783 6.5798 6.196 3.5474 1.9347 -1.0886 -0.5485 -2.1313 -2.7161 1.0224 1.802 0.9743 0.9156 -4.3214 -5.6175 1.3661 0.5277 -2.0888 0.4458 -5.7578 -0.691 0.2953 -2.8851 -0.9651 -4.6995 -1.8202 -1.9596 -2.1857 -1.3202 -0.652 -0.6294 -1.8916 -1.571 2.2113 -1.4768 -1.3286 -1.1612 0.0279 0.1947 0.3142 -0.026 -1.0785 -1.0486 1.2189 -0.3465 -0.8049 -0.7819 -0.3241 2.4434 -0.5846 -0.192 1.1375 -1.8172 -0.9112 0.2935 -1.7184 -0.3517 3.5715 0.8818 -0.6093 1.5755 3.4035 1.1952 0.2234 0.4599 2.1633 1.4959 -2.5195 -1.471 -2.1185 -1.9421 -1.1839 0.0502 0.8214 1.0034 0.3291 -0.3899 1.3197 0.2978 0.2563 -2.1232 -0.9535 0.7391 -0.5139 0.751 -0.8495 2.5428 0.2123 -2.512 -2.5682 -2.6191 4.5511 1.4727 -2.2574 -1.1811 2.1092 4.2515 2.0244 -0.2954 0.7214 3.1518 1.971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009AC67B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.234 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18266460008905953767 11399939 17 18127397063706203527 11488393 25 18334869319940268321 11607047 403 17975430319141885971 11621639 148 18409722977192028298 14004853 49 17979917442846616584 15324884 4 17833789890899971904 16090146 7 17548659291418910462 18393751 57 17832434468521203405 19311894 1 16175380452532736282 19319366 153 18128824229756371421 21792965 270 18337109064340267818 22899556 10 17690570005736117152 23559900 14 18261109631048711999 24941158 1 18046095819266888057 3552219 110 17915471501989918066 469060 322 17831317003281316122 6376802 90 16898486816108293726 6673363 416 18123488077343609470 6823239 73 17968374546825501131 9896288 288 17399520511962145978 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 786.54 13.78 9.3 2.58 32.91 6.81 -2.17 -8.89 -2.53 -22.94 4.1 -0.34 0.04 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1727.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 422.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 193 149 159 168 364 225 367 365 140 22 107 48 210 362 334 344 373 89 264 354 323 229 250 115 340 148 268 88 211 92 248 157 352 236 191 358 353 241 308 378 356 194 300 55 317 307 237 161 311 227 45 280 273 249 73 44 230 341 33 91 113 282 80 243 138 294 343 297 215 270 277 214 366 318 125 329 296 319 141 361 345 152 61 252 162 275 188 30 376 357 295 183 100 206 228 146 39 355 288 371 40 116 253 372 63 255 165 217 218 51 198 347 143 122 108 10 184 321 339 313 316 380 245 285 331 202 212 25 174 298 279 320 46 14 38 185 324 182 213 117 74 78 326 244 239 207 375 18 351 196 53 145 379 155 381 129 276 257 219 363 305 75 181 330 56 9 114 304 167 150 360 81 303 272 289 293 76 359 337 133 17 200 187 204 36 105 306 368 374 192 265 258 134 299 346 135 139 315 86 172 84 101 154 335 274 209 69 87 332 336 71 12 234 153 224 179 232 327 34 97 266 131 286 83 160 65 112 124 238 205 79 98 109 62 284 310 287 290 262 369 350 24 99 173 64 66 240 151 333 263 325 58 72 180 235 119 103 370 130 32 269 15 208 171 260 256 16 147 37 102 27 176 226 41 233 190 28 259 77 222 136 195 163 96 21 158 292 59 47 309 164 203 254 128 186 223 85 11 68 220 281 322 251 49 93 231 221 19 242 338 95 178 70 201 175 20 90 283 246 35 123 348 312 314 60 189 50 342 26 111 127 43 52 29 177 94 7 6 104 199 169 261 278 23 126 197 216 106 349 271 156 170 110 142 67 291 301 42 8 120 4 302 137 377 166 247 3 121 54 5 118 31 2 267 57 328 132 144 13 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.57 14 0.5 15 0.57 16 0.3 17 -0.14 18 0.18 19 0.57 2 -0.57 20 -0.18 21 0.24 22 -0.15 23 -0.18 25 0.16 26 -0.3 27 -0.15 29 -0.3 3 -0.73 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.16 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 40 -0.15 5 0.03 52 0.37 6 0.03 60 0.15 61 0.15 62 0.15 63 0.27 64 0.15 65 0.15 66 0.15 67 0.27 68 0.15 69 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 5 5 20 24 26 27 rings 5 6 23 28 29 30 rings 6 24 27 32 33 36 38 rings 6 28 30 34 37 39 40 rings 6 7 17 22 25 31 35 rings 6 8 9 10 11 12 13 rings 40 1 0 1 0 0 0 0 1 2