4804226 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 35 8 8 8 8 8 7 7 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 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 17 19 19 19 21 21 22 22 23 23 24 25 25 26 24 15 16 18 19 18 20 15 16 17 20 21 41 10 11 15 27 12 16 28 13 29 30 14 31 32 14 33 34 35 36 18 37 38 20 39 40 22 23 24 42 25 43 26 26 44 45 1 2 2 1 1 2 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 2 1 1 1 2 1 2 1 1 1 9 10 11 15 27 3 1 10 9 12 16 28 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 5.7118 -3.4428 -2.7527 -1.2825 -2.6264 1.5057 -3.2074 1.7181 -2.951 -2.2472 -2.2316 -0.7195 -0.7269 -0.1184 -3.2099 -2.7803 -3.6114 -2.4674 -0.1482 1.1232 2.8994 3.5919 3.3832 4.7713 4.5625 5.2565 -3.9493 -2.553 -2.4086 -2.6505 -0.4051 -0.2957 -0.2628 -0.5141 0.9662 -0.2858 -4.0343 -4.3587 -0.0752 -0.2442 1.2609 3.2765 2.8517 4.9401 6.1738 -0.2111 0.6702 -0.3049 -1.7649 -3.6218 -2.4105 -0.1713 -1.0642 2.1179 1.6921 3.161 1.6226 2.9403 2.8084 0.8028 0.2924 -1.5417 -2.4328 -2.5436 -2.0104 -0.3674 -0.5974 0.5571 0.099 1.2535 1.0246 2.5073 2.3429 4.1483 3.1981 0.6995 1.5656 3.7818 2.0387 2.6749 3.7286 -1.9536 -1.5503 -2.5235 -3.5906 -0.84 -1.2963 0.746 1.9743 1.5758 -2.3094 1.8771 -2.591 0.4304 0.6298 -0.9038 -0.2954 1.0176 -0.0181 -1.3123 0.827 -1.2168 0.9116 -0.4775 0.6849 -1.5244 -0.05 0.3732 0.8259 0.1906 0.7522 -0.4355 1.6765 -0.6996 1.4125 0.2244 -0.2663 -2.1385 0.3808 1.8392 -0.7129 -2.227 1.4383 1.4989 -0.3927 -1.0499 -0.9716 0.7495 1.9187 0.513 1.8985 -1.1955 2.6057 2.1318 0.034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00494E8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.3159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18201711830271025844 10498660 4 18335974324852107120 10670039 82 18334021596928882134 10675989 125 17107876770423869124 10759866 29 17749104462030965186 11607047 403 16557094181322838971 12156800 1 16695325984718769009 12553582 1 18408884027190255052 12596599 1 17560785620288452512 12596602 18 16009037232483765994 128993 33 17837488553267592793 13224815 77 18262228924720983172 14081887 123 18410285904726120408 14123250 116 18199179586167402929 14251757 17 18131919256499426354 14251757 5 18115886259495080910 14279260 333 17557437492314641390 14363568 33 17399253326130548304 14840074 17 17604447227032959724 15183329 4 18114189593316838014 17492 54 18044066078343106527 20775530 9 17827919856017209955 21623110 236 18263647444638741129 22956985 138 16094323329735738994 23536364 44 17772775787946932686 23557571 272 18337685194946991998 469060 322 17676496081038910147 5048184 11 18194399983478595056 508706 21 18413103953323736800 574716 61 14691999349555152042 6034566 193 18042693788773718013 6287921 2 18266189326785749870 7288768 16 18042415642390516433 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.7 10.25 3.73 1.86 13.73 0.57 0.75 -0.98 1.94 -3.68 -0.89 0.86 -0.29 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1052.72 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 230 317 255 76 107 337 190 257 3 40 253 117 59 309 138 339 157 89 247 100 168 53 259 336 30 82 360 216 176 219 304 144 60 264 293 213 327 111 39 26 320 266 160 73 249 153 65 263 281 331 194 343 224 189 344 245 151 119 147 338 232 301 98 155 318 32 330 325 118 33 308 185 13 319 262 239 68 349 364 252 288 186 22 47 187 38 260 158 352 96 121 46 27 365 238 58 54 12 196 66 274 335 314 152 106 354 347 133 277 102 206 341 201 208 312 358 139 162 83 31 57 355 35 182 130 112 234 36 55 5 110 324 156 243 116 313 50 315 134 193 115 44 215 197 61 14 233 85 200 236 192 231 63 74 87 332 329 101 173 322 64 361 69 154 271 346 88 246 150 164 218 86 131 166 114 148 220 221 268 307 149 45 52 205 163 225 80 240 179 209 270 109 24 95 286 132 28 276 92 25 123 356 127 210 285 258 273 9 17 146 228 105 265 289 141 2 250 122 8 37 302 303 51 305 242 269 135 272 143 174 367 267 70 20 363 165 84 124 345 287 316 184 351 113 366 237 248 67 62 207 284 167 295 279 23 125 99 275 235 342 137 15 306 29 241 359 93 333 278 199 280 11 204 310 368 161 311 340 97 357 41 19 6 282 191 261 195 296 300 170 81 7 103 90 169 128 104 145 256 211 244 129 183 79 181 203 348 77 291 283 48 180 297 42 10 16 254 108 353 72 136 140 120 321 175 21 292 334 326 91 217 126 290 49 188 222 229 56 214 362 142 212 223 75 299 177 4 178 159 328 251 298 71 171 43 323 226 202 172 78 18 294 94 198 34 350 227 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.11 10 0.06 15 0.57 16 0.57 17 0.36 18 0.66 19 0.34 2 -0.57 20 0.57 21 0.12 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 3 -0.57 4 -0.43 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.42 8 -0.55 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 7 9 10 15 16 rings 6 21 22 23 24 25 26 rings 6 9 10 11 12 13 14 rings 26 2 0 2 0 0 0 0 1 6