5533 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 17 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 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 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 20 21 21 22 23 23 24 24 25 25 26 20 18 8 9 12 10 11 15 7 14 18 18 19 23 19 10 27 28 11 29 30 31 32 33 34 13 35 36 14 37 38 39 40 16 17 20 41 21 42 24 22 22 43 44 25 45 26 46 26 47 48 1 2 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 2 1 1 1 2 1 1 2 1 1 1 2 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 7.5278 -5.2348 0.2688 3.0131 -3.1704 -4.982 -2.7699 0.9612 1.2091 2.1098 2.3671 -0.8599 -1.6434 -2.2285 4.3176 5.1874 4.8012 -4.5628 -3.8666 6.488 6.1018 6.9452 -6.2418 -4.0372 -6.42 -5.2808 1.3512 0.2613 0.7396 1.6051 1.7138 2.6324 3.0828 1.9923 -0.5149 -1.5364 -1.0539 -2.4749 -1.4478 -2.7611 4.8432 4.1695 6.457 7.9558 -7.0524 -3.1748 -7.4011 -5.4652 1.7428 -2.0684 -0.9158 -0.3393 -0.9567 0.2619 0.3609 0.1534 -2 0.7304 -1.4952 -1.4217 -2.4972 -2.0308 0.011 0.6337 -0.2496 -1.0499 1.0303 0.9813 0.0984 0.7136 0.7548 2.4991 2.083 2.9699 -0.2187 0.9671 -2.8001 -2.4465 1.2545 1.4749 -2.3174 -1.2173 -1.8466 -0.599 -3.4074 -2.8062 -1.7175 -2.8729 0.8347 -0.7161 -0.1071 0.9799 0.0445 3.1429 2.5174 4.0376 1.4701 -0.1907 0.6862 0.143 -0.4653 -0.1781 -0.4947 1.4162 0.3782 0.5856 -0.4862 1.4666 0.7085 -0.6231 -0.2228 0.6948 -1.5206 -0.2664 -0.3224 0.3296 -1.8859 -0.9608 0.0142 -0.2665 0.068 -0.0774 2.3732 1.6426 -0.2009 1.3003 -0.2939 1.1971 -0.6113 -1.4798 2.4189 1.727 0.56 1.3574 -1.3242 -1.08 1.7079 -2.2723 -2.8915 -1.2599 0.116 -0.3768 0.2188 -0.0281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000159D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.2741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.644 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12252190701331225166 10087517 78 18333726935738122765 10280341 67 18338503149888677225 10411042 1 17905326587748382099 10670039 82 18408598176247940149 10835480 77 17846495959287646664 11475781 23 18272089384096617740 11497681 19 16915083274267363263 11823591 26 17968089803235986659 12293681 160 18060421291756600962 12390115 104 18340774750122991475 12788726 201 17416969434955903449 12838862 33 18188474818928547093 12895836 83 18272649039367193479 12895837 130 18340487884419142020 13073987 5 18261108569284942082 13690498 29 17345461764721489071 13914758 101 18408884023965835362 14294032 229 17968096353357175532 14556957 393 15697731388514744536 14840074 17 17095531690358491413 14931854 50 18130499722527080217 15183329 4 17632583708043955466 1577012 14 18186235121614815578 17913733 40 14923941245614076656 18608769 82 18410577331791240451 18769570 83 18113897178461967628 20281389 69 18334292054961037352 21033648 29 18200020867930307416 21304304 249 8862650314114121881 21315759 40 17095515249171174554 21424621 283 18261110777277342682 21756936 100 18333446560737276555 21859007 373 18342167900106911840 22393880 68 17917703638979027070 23198884 109 18408045121292806070 23559900 14 17703501181543709609 23569914 152 17053036446655740598 249057 25 17313386794035230230 2838139 119 18408881862853142316 3009799 131 17775004609442679242 312425 54 11170179939503898853 3610482 184 18041572415640637654 392239 28 15213312927851904165 4073 2 18186807980200707730 4098825 35 18340772541766639446 44249763 50 17988629857385018846 445580 204 18334858315949108897 5104073 3 17968094187986432347 5283173 99 18341894104273146560 5385378 56 17895189962022393026 543368 44 18409727327724815005 59682541 52 17059776602983464780 636775 72 18339637940736356504 7808743 9 18335416846998348227 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.16 20.81 2.68 1.27 12.48 0.25 -0.05 13.91 -2.6 -4.34 0.28 2.29 -0.03 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1075.234 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 52 304 55 179 333 262 341 83 29 243 335 54 156 323 165 46 253 82 201 26 61 37 337 235 18 320 309 191 218 174 347 185 316 352 233 288 101 296 45 126 303 47 263 340 42 283 267 98 275 147 28 317 244 216 207 334 41 170 63 79 199 306 344 93 242 99 31 312 292 115 271 348 122 56 237 224 231 330 324 39 331 117 270 305 112 50 187 196 359 332 24 281 229 212 163 208 190 157 144 129 325 140 217 183 266 214 100 265 236 119 193 182 131 81 211 173 142 111 277 206 225 118 167 254 22 205 351 123 34 287 70 315 345 164 125 255 291 197 192 264 346 68 269 322 171 338 71 227 53 261 49 257 238 138 67 215 248 80 300 230 151 92 298 301 259 96 110 65 175 72 168 239 307 97 40 260 107 220 339 209 213 232 350 78 357 153 43 250 210 154 349 149 329 27 95 251 162 130 313 85 180 148 356 87 23 188 319 272 328 134 152 38 32 59 310 76 252 302 91 116 159 127 143 132 58 221 86 120 245 158 128 297 19 88 314 194 146 308 69 327 178 36 294 77 141 2 33 74 150 358 121 195 60 90 311 226 184 282 284 133 94 279 169 256 113 160 109 135 186 176 75 73 13 66 299 342 293 280 8 145 268 57 278 247 108 219 177 189 276 321 44 64 89 155 274 30 136 222 354 103 285 35 202 241 84 124 104 318 21 106 102 240 137 234 10 353 228 249 161 114 204 6 5 258 12 139 105 273 246 343 7 336 355 326 200 20 9 48 289 223 181 3 166 172 203 198 295 11 290 15 4 14 17 25 62 51 286 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.18 10 0.37 11 0.37 12 0.27 14 0.3 15 0.1 16 -0.15 17 -0.15 18 0.69 19 0.5 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.04 24 -0.14 25 -0.15 26 -0.15 3 -0.81 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.3 6 -0.23 7 -0.51 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 cation 1 4 cation 5 5 6 7 18 19 rings 6 15 16 17 20 21 22 rings 6 3 4 8 9 10 11 rings 6 6 19 23 24 25 26 rings 26 0 0 0 0 0 0 0 1 1