54691640 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 16 16 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 14 15 15 17 17 17 18 18 20 21 21 23 23 24 24 25 26 26 26 11 13 13 17 14 36 20 26 16 19 10 16 27 18 19 31 22 11 12 14 13 22 15 16 28 19 29 30 20 21 23 24 32 25 33 25 34 35 37 38 39 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 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 1.7153 -0.7913 4.2096 -0.2091 3.357 -3.5544 1.8898 -1.8535 -1.3385 1.5444 2.3329 0.429 0.4008 3.4995 3.839 3.0153 -2.0293 -2.0818 -2.5818 -1.2542 -3.1458 -0.5473 -1.4906 -3.3823 -2.5547 0.5821 1.2974 4.7188 -1.5831 -2.8465 -1.0688 -3.8322 -0.8915 -4.2104 -2.7397 4.9727 1.3661 1.0887 -0.0007 2.3155 3.7036 0.6694 -1.5466 -2.3051 1.7781 -0.5581 0.5781 1.1273 0.5549 0.9242 1.4095 2.4165 0.2125 -0.8662 -1.3126 2.9593 -0.7532 1.7113 -1.7892 -1.0235 1.2537 -3.0957 -2.3301 -3.3662 -2.6674 -0.8156 -1.4557 2.7345 3.669 0.6917 -0.2811 -3.9509 -2.542 -4.383 0.0797 -2.291 -3.1213 -3.3944 1.0882 0.1443 1.7745 1.7873 -1.8501 -0.1516 -1.5089 0.9375 -2.8248 -0.7556 0.3146 -0.9491 -0.0084 0.6917 -0.0336 -1.2093 1.2506 0.5138 0.596 0.9464 -0.3466 -1.9853 0.5187 -0.7745 -0.3418 2.1761 -2.2919 0.2011 2.2242 1.4113 1.5755 -0.7268 0.8114 -1.4446 -0.6757 1.9031 2.8417 1.3175 2.7518 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342873800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 17988920072082711062 11578080 2 15767766933165939081 12156800 1 12884641488475492290 12553582 1 18122926470484913627 12633257 1 18340206396431078472 12788726 201 18264502847858332953 13583140 156 17346590898458486928 14081887 123 18340760477577531784 14223421 5 18129945705614647392 19591789 44 17763192340659964115 19930381 70 17911516820293744543 20600515 1 17751067210134101548 20905425 154 17614021594162315161 21421861 104 17906191877079940465 23184049 29 18267311000328780401 23419403 2 17688833808119646877 23559900 14 18124588945014823089 238 59 16755784010362151999 3380486 77 17531514499254259930 35225 105 18190747422935605044 463206 1 17548133789059515839 513532 50 17113480286212426647 5262128 65 18194692689631040242 5265222 85 17690317848685944366 81228 2 18261120659801840108 9709674 26 18272091616777881198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.35 6.02 4.46 1.96 2.33 0.82 -0.54 -3.02 0.04 -2.4 0.76 0.51 -0.33 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1069.6 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 5 18 124 130 11 146 156 83 234 175 164 281 134 58 309 286 19 1 64 245 355 107 319 113 112 283 17 327 162 25 166 120 148 209 126 110 95 295 303 2 278 68 293 144 104 91 320 244 92 111 168 349 159 15 274 204 16 82 4 181 158 193 27 7 201 153 147 300 98 350 118 206 174 296 253 229 199 87 49 86 22 3 235 191 228 179 317 79 219 121 264 260 125 59 250 160 273 29 63 210 265 203 246 93 239 344 310 8 139 44 14 230 24 291 48 332 36 334 88 197 99 307 343 57 255 127 221 326 299 217 216 37 23 318 324 167 131 76 312 96 292 42 69 145 178 6 249 60 173 50 335 143 243 237 21 315 75 81 89 74 214 323 157 314 227 9 348 102 32 137 80 211 266 345 198 54 231 165 151 40 297 46 72 52 248 232 66 84 180 316 161 252 43 103 94 65 208 73 77 329 225 322 41 215 150 276 347 338 85 288 287 328 136 195 194 282 26 279 212 45 116 311 70 10 186 340 302 90 142 233 141 171 262 220 339 223 356 20 269 47 187 53 280 256 305 170 294 97 176 330 242 12 13 218 154 117 275 152 236 357 241 55 247 105 304 263 224 188 30 202 185 342 261 289 140 354 155 149 133 259 192 196 122 222 308 190 353 351 182 172 135 325 38 336 271 341 189 213 298 290 28 313 226 331 132 31 346 33 272 177 270 277 39 268 61 267 240 115 56 35 254 238 128 284 285 337 34 169 306 333 200 51 119 207 101 78 257 67 352 251 114 108 183 100 123 321 205 109 62 184 106 301 258 138 71 129 163 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.08 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 -0.14 16 0.62 17 0.29 18 0.12 19 0.57 2 -0.29 20 0.08 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.37 28 0.15 3 -0.53 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.36 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 11 12 13 rings 6 18 20 21 23 24 25 rings 6 7 10 11 14 15 16 rings 26 0 0 0 0 0 0 0 1 27