60789 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 8 8 8 8 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 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 11 40 18 44 22 45 23 46 8 9 35 7 8 24 25 10 26 27 28 29 11 30 31 12 32 33 13 34 16 17 14 15 18 36 19 37 20 38 21 39 22 22 41 23 42 23 43 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 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 11 1 9 13 34 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 3.2944 6.1604 7.9753 -8.8614 0.7922 -1.6573 -2.9193 -0.3972 2.0011 -4.1834 3.2521 -5.4329 4.5177 4.7551 5.4106 -5.9991 -5.9967 5.9215 6.577 -7.1559 -7.1535 6.8325 -7.7332 -1.6845 -1.6387 -2.9269 -2.9028 -0.3751 -0.4293 1.997 2.0069 -4.1886 -4.1874 3.2061 0.8144 4.0576 5.2226 -5.556 -5.5518 4.1571 7.2827 -7.5973 -7.5981 5.4234 7.9888 -9.1232 1.9247 -2.3805 -1.6052 -1.8056 1.2844 1.2884 0.435 0.4516 0.501 1.2787 1.3715 0.4543 0.5715 -0.5442 0.972 -0.1692 0.3336 -1.2822 0.2341 -0.9312 -0.4286 -0.8931 -1.061 2.1083 1.7438 -0.0406 -0.3753 -0.364 0.0039 0.0624 -0.321 2.1085 1.7458 2.2135 1.7094 -0.8432 1.8477 -0.0756 0.8207 2.3579 0.5425 -1.4194 -0.5266 -2.4976 -2.3495 -2.1691 -1.4209 -1.2417 0.7158 0.3989 -0.1473 -0.2274 -0.0821 -0.0134 0.0644 -0.2609 -0.1062 -0.0846 0.1111 -0.6729 1.09 -1.1863 1.1768 -0.4719 1.2911 -1.0229 1.3401 0.5101 0.2403 0.5015 -1.2256 0.907 -0.8218 -0.7466 0.9872 1.0702 -0.6611 0.4578 -1.2542 0.5958 -1.0739 -1.4501 1.7043 -2.1737 2.0398 -1.5395 2.0577 -1.8877 2.3268 -1.8654 0.0892 -0.4645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ED7500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.6925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14333410051768528165 10066227 112 8574712399375182069 10299344 5 17847061094930671095 11315181 36 11314309443792357293 11386260 185 14923954448844899614 11991303 11 15140967296111667499 12166972 35 18408606971798572220 125118 31 10879994665906234411 13533116 47 17988924449386978424 13668630 136 18186517718168632813 13673619 4 18114179739844287277 13685833 64 18411699881006237920 13885169 127 18410854327259719637 14251757 52 8646772179266659887 14251764 18 17704352190611154965 14598715 104 12175626123174130171 14729087 3 11671783763146250041 14849402 71 16844719975512248905 15183329 4 12612748017225237813 15352257 5 18342458140595045127 15419008 91 18189594146976751405 15461852 350 12829212192196922905 15510794 2 18408598158936364493 15690457 1 18407755949771481507 15716309 27 18130788980142286517 1577012 14 18261968387536443221 17093844 174 14045741531092029709 1754911 235 12107507026672794210 1768 124 18202001006493708030 1818759 1 18409736153012254622 18335252 114 12540697016378879438 2026 5 18260264136382229347 20397935 70 17917714574650948150 21150785 3 14201119011706075017 21315759 40 18201723981276805509 221357 26 12468638310060492758 23081809 10 18339654403398625933 23569943 247 17832427497546877850 23576562 1 12252767962189900035 300161 21 10879991350397418045 33532 11 18410292497295503211 3383291 50 18335139808623232307 3663271 9 17346883329685688763 4340502 62 16056882425084553876 445580 37 14273447064525154367 5758199 1 11815900059308233901 58083652 198 16701721814331295841 59682541 35 18201993348798549664 59682541 52 14129057002721608040 59755656 215 17530680991772162106 6328613 192 11169917186606109863 636775 72 12175360080774946411 68570916 9 16916211325435706245 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.87 30.25 1.73 1.18 17.98 0.46 0.05 16.51 5.4 -1.62 -0.36 0.15 0.04 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 927.053 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 335 50 146 39 91 52 147 76 223 262 249 260 255 24 51 9 4 181 144 133 84 169 257 185 36 173 222 304 229 207 326 261 26 288 228 303 105 17 88 109 28 300 141 40 38 5 8 203 10 329 134 27 121 156 269 83 218 23 170 18 6 168 25 158 245 160 191 315 49 334 227 100 230 318 219 118 12 206 70 37 333 95 171 167 281 139 289 79 63 217 69 58 244 308 188 280 286 128 310 22 57 45 298 153 192 157 307 190 193 270 43 263 338 7 29 252 221 220 41 232 320 61 135 143 233 312 176 265 102 246 175 253 30 117 211 267 299 305 279 44 205 103 148 296 101 90 180 119 290 89 140 151 162 110 226 127 182 87 240 111 234 287 189 124 285 98 283 172 259 336 301 163 54 53 225 313 266 294 236 161 82 212 125 112 42 2 284 314 215 165 317 60 46 179 99 319 332 47 291 108 196 209 200 337 224 297 142 331 15 81 204 126 258 113 138 72 278 237 164 62 71 274 324 238 75 155 273 282 20 198 106 184 86 73 116 268 316 13 322 248 328 31 97 241 254 159 65 321 14 186 132 293 94 32 174 183 295 327 239 3 194 247 166 202 177 21 309 67 256 197 34 122 96 187 292 59 93 231 154 145 276 78 210 272 251 208 131 277 80 11 120 123 104 68 137 33 149 150 235 199 306 55 35 264 66 114 311 178 242 74 19 64 275 213 152 115 107 323 129 85 302 130 201 136 216 271 77 214 250 243 92 48 195 330 325 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.68 10 0.14 11 0.42 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 0.08 3 -0.53 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.4 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 46 0.45 5 -0.9 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 12 16 17 20 21 23 rings 6 13 14 15 18 19 22 rings 23 1 1 0 0 0 0 0 1 20