70004552 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 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 21 8 36 16 41 20 42 5 7 27 6 9 22 10 23 24 8 25 26 11 28 29 30 31 13 14 12 15 16 32 18 33 19 34 17 35 20 20 37 21 38 21 39 40 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 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 5 4 6 9 22 3 1 8 1 7 11 28 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 -1.4779 -2.5575 -3.6482 1.3905 2.7566 3.3063 0.658 -0.7715 3.6035 2.4728 -1.5379 -1.6982 2.746 1.4293 -2.0855 -2.4062 -2.7936 1.9759 0.6591 -2.9539 0.9325 2.7628 4.3329 3.3908 0.6409 1.1378 1.3983 -0.7427 3.2724 4.6465 3.5944 -1.2854 3.5548 1.2067 -1.9682 -0.9782 -3.2146 2.1879 -0.1537 0.3319 -2.1088 -3.9503 -3.5832 1.4244 2.0571 -1.6951 -1.452 -0.1703 -2.5146 -2.7738 -2.6831 1.0568 -1.4821 -0.6093 1.8443 1.4027 -1.1647 0.5808 0.0255 2.978 2.5363 0.8983 3.3239 -1.2926 0.0059 -0.3043 -2.0467 -3.49 -2.1302 -3.332 -3.5741 -2.5059 -2.9106 -0.8552 1.5836 0.8014 -1.8345 -4.4104 0.2607 3.5907 2.8055 4.2058 1.045 2.1087 -1.013 -1.8603 0.6167 0.3862 -0.0866 0.5656 -0.5647 -0.0737 0.2364 0.2839 0.108 -0.9682 -0.8344 1.1425 1.3509 -0.8015 1.5178 -1.0943 0.8827 0.4414 -0.2357 -1.1734 0.2174 1.6531 -1.5569 -0.7071 1.3076 0.8706 -0.3051 -0.0497 1.3086 -1.9431 -1.5118 2.0199 2.1985 -1.1206 2.4916 -1.9656 1.551 -0.4384 -2.6353 1.5398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C2F4800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17835521518702588626 12596599 1 17632006442885435374 12633257 1 18190202121361487107 128993 33 18119256300687546208 13140716 1 18339074900493306186 14178342 30 18198048390808523288 14251751 93 18049451627935103884 14386348 128 18122352538374190200 14713325 29 16741452899171333588 17093844 170 17832136122295704056 17357779 13 17982163418911663670 17492 54 15528277525210859404 18219364 16 18336261254353062959 18785283 64 18192458323675211153 18981168 100 18127684048718850584 19930381 70 18267302032822292027 20600515 1 18200032829219242338 23419403 2 14794111758487892351 238 59 18118935136149961213 350125 39 18266743673761720258 3524813 1 17896598371486220527 70251023 43 17983018048700857350 7832392 63 18412825806931018530 81228 2 16394652745071480418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 5.76 4.46 1.32 0 0.78 0.07 -0.57 -0.45 1.66 0.85 -0.69 -0.38 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 858.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 141 52 244 176 259 331 123 293 196 316 337 159 149 211 261 224 264 114 128 250 72 194 195 11 193 276 49 281 70 215 115 47 13 148 162 37 344 4 263 242 207 284 272 183 178 97 245 317 257 324 8 210 21 266 255 310 294 33 89 75 275 192 251 103 5 167 346 212 230 10 289 45 142 307 253 252 6 318 309 208 290 95 99 277 104 87 258 239 30 160 292 90 285 111 34 243 305 158 24 108 181 229 94 77 297 101 333 265 58 336 246 74 147 308 92 29 43 40 42 91 62 216 131 169 312 170 311 153 209 273 126 98 171 139 36 234 71 203 57 218 121 161 321 217 214 9 25 151 339 233 201 301 100 105 204 188 112 81 144 14 163 17 326 63 348 84 82 313 328 300 145 15 83 173 55 274 125 138 213 41 164 177 283 268 231 227 291 222 191 237 16 51 186 202 182 269 67 302 330 50 323 345 232 7 175 53 26 256 270 168 247 132 106 282 109 39 119 279 278 342 288 332 325 322 351 155 228 136 335 306 102 319 48 78 129 271 66 76 199 341 150 85 226 27 12 206 146 249 69 88 329 80 79 32 187 154 116 304 240 122 185 327 2 20 200 205 124 299 248 44 238 117 340 65 18 113 96 64 219 46 338 143 343 220 262 133 137 296 320 73 347 135 286 180 287 241 298 166 235 110 152 31 134 295 184 19 54 197 60 93 221 315 236 118 260 59 61 38 225 1 130 254 189 314 172 56 107 157 35 223 156 334 349 303 267 165 127 23 350 28 68 120 179 22 140 86 174 198 280 190 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.68 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 27 0.36 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.45 42 0.45 5 0.27 6 0.14 7 0.27 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 10 13 14 18 19 21 rings 6 11 12 15 16 17 20 rings 21 2 1 1 0 0 0 0 1 10