66875464 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 16 9 8 8 8 8 7 7 6 6 6 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 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 28 28 29 29 30 30 31 31 31 11 14 32 9 18 19 28 33 56 33 10 12 37 11 15 10 11 34 35 36 13 38 39 16 17 15 20 21 19 40 22 41 26 27 23 24 42 25 43 23 44 45 25 46 47 29 48 30 49 31 33 50 32 51 32 52 53 54 55 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 9 3 10 11 34 3 1 28 4 31 33 50 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 -4.4345 1.1738 -1.4257 5.1808 5.8511 7.169 0.1813 -4.0453 -1.9725 -1.2647 -3.437 0.8229 2.3157 -5.8231 -5.4144 3.0662 2.9484 -0.7809 4.4492 -7.1762 -6.3972 4.3313 5.0818 -8.1285 -7.7462 -1.4658 0.5644 4.8656 -0.8055 1.2247 4.4633 0.5399 6.0883 -1.7565 -1.6848 -1.4673 0.3766 0.4063 0.6268 2.5729 2.3777 -7.4821 -6.1097 4.824 6.1587 -9.1815 -8.5009 -2.5167 1.1039 4.0582 -1.3389 2.2724 4.1932 3.6118 5.2836 6.6437 -0.6234 5.0167 0.6281 -1.0069 2.4705 0.6268 -1.5453 -0.2927 -0.289 -1.6557 -0.3829 -2.8404 -2.7535 -0.6107 -0.4214 -1.911 -3.5146 1.7176 -1.8298 -0.7578 -0.3781 -3.4332 -2.591 -0.711 -0.5238 2.6171 1.9326 0.3842 3.7317 3.0471 0.8131 3.9467 1.1399 0.0652 -2.367 -2.0448 -1.1814 -3.5593 -3.2404 -1.3301 -4.1751 -0.9043 -0.2323 -4.0254 -2.5311 -0.8227 -0.4901 2.4711 1.2362 0.5962 4.4336 3.2138 1.8733 0.2274 0.6508 2.9534 -1.5439 -1.4335 0.6038 1.0613 0.4139 0.2869 -0.3895 0.9842 -0.3594 -0.2105 -0.1754 -0.2215 -0.3967 -0.5217 0.802 0.4237 -1.3797 0.0981 0.2612 -0.8662 1.8147 -1.5425 -0.7218 0.155 1.4788 -0.7192 0.3978 1.0228 -1.2363 -0.1194 2.4231 -0.9364 0.5462 -1.3788 -0.9329 0.7961 -1.3221 -0.9384 0.7817 1.1987 -2.027 -1.8976 2.8521 -2.3081 -0.8535 -0.0902 2.2598 -0.9529 1.034 0.3094 -1.8704 0.1137 2.4565 2.7839 3.1316 0.0965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC704800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.5005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.038 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18059572529900854154 11763715 3 17904227852654495399 12422481 6 18130227047753346477 12516196 113 18336549326906442751 1361 2 18413388756752532282 13617811 41 18334868229498942164 14020679 6 17968374670983998731 14725015 67 18263635191793313466 14840074 17 18272643571488437654 14918310 93 17968927708633227268 15081414 286 18412261739942767292 15276724 80 18272368616562655039 15328829 1 17703512177429892491 15840311 113 17703794691809931267 15961568 22 18409164416373072790 1813 80 18200046032138738327 19301679 30 18408322155521447641 1979834 28 18341888623831404552 21703447 108 18119804707892961290 23522609 53 17131850754426865347 24771293 8 18343581854357876059 24771750 20 17827090806869590141 394071 54 18411984688676909258 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 642.26 19.55 4.99 1.53 19.19 4.11 -0.35 -7.76 -6.41 -7.24 3.1 0.21 0.19 1.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1373.567 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 76 260 17 70 102 167 173 27 218 11 105 160 40 152 115 142 154 49 50 131 293 32 84 106 298 305 278 73 210 258 247 338 273 4 87 138 219 240 243 295 180 101 181 337 270 149 254 54 344 280 313 127 59 133 145 96 168 104 206 205 61 94 48 170 251 189 336 34 89 55 144 68 222 171 178 236 188 14 269 169 134 156 22 326 312 82 175 229 112 261 63 316 324 39 274 150 147 214 136 296 249 215 118 231 124 98 81 235 233 246 139 202 43 122 110 259 245 207 95 30 85 80 77 323 36 197 44 97 45 284 342 116 208 262 272 56 289 277 176 137 325 213 279 253 228 290 117 88 255 153 119 18 321 333 216 209 103 220 200 16 51 288 74 46 21 317 29 248 58 79 237 341 190 192 327 301 71 164 340 92 24 264 294 91 100 65 198 23 128 174 319 304 330 239 320 93 158 299 287 300 162 75 183 234 223 343 114 109 282 140 266 26 268 20 263 121 230 69 331 72 151 108 303 196 9 52 291 78 257 35 135 307 314 113 252 265 256 179 83 217 123 311 241 292 334 332 163 99 232 244 227 107 306 25 238 195 335 143 159 203 194 31 221 146 201 155 315 62 191 8 308 276 318 47 250 193 184 302 182 111 283 166 60 177 204 161 345 42 130 148 225 86 13 286 185 38 64 37 199 224 141 187 211 172 281 275 125 90 3 157 1 126 322 285 328 212 271 297 129 132 165 66 310 7 5 186 28 19 10 226 242 6 15 120 41 67 12 309 33 53 267 57 329 339 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.08 10 0.27 11 0.2 12 0.41 13 -0.14 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.34 29 -0.15 3 -0.36 30 -0.15 32 0.19 33 0.66 37 0.36 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 51 0.15 52 0.15 56 0.5 6 -0.57 7 -0.9 8 -0.57 9 0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 3 5 6 33 anion 5 1 8 11 14 15 rings 6 13 16 17 19 22 23 rings 6 14 15 20 21 24 25 rings 6 18 26 27 29 30 32 rings 33 2 0 2 0 0 0 0 1 1