5327070 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 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 20 21 22 23 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 15 16 16 19 12 44 13 45 14 46 21 22 21 25 17 61 18 62 20 65 28 70 13 14 34 15 35 16 36 17 37 38 39 40 19 20 41 22 21 42 43 28 24 26 47 48 25 49 50 53 54 27 51 52 29 55 56 57 58 30 59 60 31 63 64 32 66 67 33 68 69 71 72 73 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 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 1 1 1 1 1 1 1 1 1 1 1 1 12 3 13 14 34 1 1 13 4 12 15 35 1 1 14 5 12 16 36 1 1 15 1 13 17 37 3 1 16 1 2 14 38 3 1 18 9 20 19 41 2 1 20 10 21 18 42 2 1 21 6 7 20 43 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 -0.9165 -2.9029 0.8296 0.2862 -1.8582 -3.3732 -1.8476 1.1405 -4.1065 -5.2838 -2.0163 0.1343 0.7786 -1.3379 0.4925 -1.505 1.0013 -3.2857 -3.1322 -3.8779 -3.2203 -3.1987 1.005 0.1558 -1.3117 2.4677 3.3088 -3.1195 4.7896 5.617 7.0702 7.8905 9.3265 0.209 1.8651 -1.9143 0.9638 -1.0201 0.3053 1.9871 -2.2942 -3.7348 -3.7394 1.7546 0.5134 -1.7382 0.6111 0.9418 0.2352 0.5447 2.8768 2.5301 -1.4085 -1.864 3.2226 2.9012 -4.0329 -3.0235 5.21 4.8709 1.4692 -4.1584 5.1763 5.5811 -5.6273 7.0985 7.518 7.8867 7.4366 -2.0096 9.8203 9.8952 9.3656 -1.7633 -1.5751 -2.9102 -4.4126 -3.3362 1.8658 2.8176 -0.396 -0.3372 1.7575 0.4558 -3.6848 -3.4471 -3.2632 -2.0196 -1.8489 -1.7898 0.4386 -0.2166 1.8429 2.58 0.4923 2.8339 4.0819 3.8624 3.0673 1.81 -0.0965 1.9965 0.7192 0.944 -0.3399 -0.1287 -4.7358 -3.5813 -3.9628 -1.2888 -1.1301 -2.1825 -2.2435 0.5068 2.3816 3.538 -3.21 -5.2927 -4.2492 1.9866 2.5612 4.3474 4.9246 3.8961 3.3586 3.6091 4.7902 1.5018 0.9896 0.1485 -1.1858 2.7849 2.3493 -0.2731 0.1313 -0.0794 0.387 2.6656 1.2979 1.7291 -0.6857 -1.1319 0.0612 0.6369 -1.0588 0.185 0.9675 -0.2441 -1.8821 1.3912 -2.2145 1.0041 -0.5311 2.5921 -2.3921 -1.161 3.0405 -0.9033 0.4648 -0.8902 0.9637 -0.3305 2.3822 -1.5239 -0.1792 -1.3959 -0.2311 0.968 0.18 -0.0791 0.2678 -0.2067 0.0246 2.3455 -0.3179 -0.1574 -0.5817 -0.4589 -0.9114 -1.2054 0.3985 -0.2718 0.2927 -1.006 3.1306 2.5243 -1.9874 -2.3399 -0.0986 -1.889 1.0459 -2.5267 -0.3942 1.2405 -1.1404 0.5039 0.3834 -1.2621 1.33 0.0779 1.074 -0.5794 2.8987 2.3357 0.3186 -1.3537 3.4989 -3.2426 -0.7666 0.8871 -1.1073 -1.6196 0.0396 0.5813 -1.0658 3.9292 -0.3045 -0.8138 -1.9595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005148DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.3062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17312813884390480393 10864689 126 18339070494274078816 11513181 2 18127123074898960502 13761468 95 18115578254537012660 14279260 333 17894911811850873522 14659021 117 18049429637618613480 15183329 4 18409448082031036970 16719943 64 18408603656768615052 17627616 140 18191016816570069754 19311894 1 18339641260555418348 19930381 70 18338506436197353149 20775530 9 16752404111607864609 5265222 85 18261112997507494500 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.56 13.99 5.86 2.14 44.94 1.61 -0.97 -5.54 5.97 -2.08 0.71 -2.25 1.31 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.489 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 106 76 73 365 4 145 299 197 319 83 7 234 84 114 67 254 126 343 111 133 324 311 216 174 134 361 140 54 51 349 267 326 47 118 154 138 208 280 246 308 24 59 105 151 135 269 167 221 356 33 262 34 6 64 95 98 122 30 353 20 223 102 63 345 312 320 272 115 228 43 120 191 350 39 36 220 329 159 91 250 110 201 16 300 5 149 195 292 177 49 146 72 341 85 61 100 87 104 2 328 11 335 198 330 116 288 169 69 70 50 137 66 354 180 22 12 321 271 336 38 275 46 127 3 230 351 233 327 144 89 204 26 263 298 264 241 227 82 213 125 305 291 214 18 217 75 346 161 136 290 239 28 357 229 52 245 265 301 340 237 331 232 274 225 10 215 306 194 107 266 178 53 322 74 150 9 231 206 257 338 199 32 171 90 68 93 253 157 176 251 212 309 158 35 363 160 183 238 302 313 27 168 268 130 323 339 284 56 166 222 139 19 259 121 256 86 304 360 45 163 283 242 153 21 79 337 293 211 60 203 202 13 261 48 189 196 249 358 42 205 77 92 310 235 276 80 162 210 185 99 112 317 244 143 147 124 297 270 348 344 252 131 156 94 226 318 175 25 17 224 148 141 186 296 108 364 282 219 71 184 325 209 155 129 192 277 142 187 286 285 97 352 182 23 200 367 289 170 315 273 41 333 172 303 295 314 101 279 260 236 278 14 132 366 165 31 181 355 179 294 258 15 243 188 359 316 103 342 287 255 8 65 207 62 109 164 281 55 44 117 96 88 218 173 347 57 58 40 128 248 362 119 29 334 307 81 247 332 113 37 152 123 190 193 78 240 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.42 19 -0.06 2 -0.36 20 0.28 21 0.56 22 -0.06 25 0.28 28 0.42 3 -0.68 4 -0.68 44 0.4 45 0.4 46 0.4 5 -0.68 6 -0.36 61 0.4 62 0.4 65 0.4 7 -0.56 70 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 16 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 6 18 19 20 21 22 rings 33 8 5 3 0 0 0 0 1 1