4631 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 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 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 8 11 6 33 12 17 5 7 24 6 20 21 8 22 9 10 23 25 26 27 28 29 30 31 32 12 13 14 15 34 16 35 16 36 37 18 38 39 19 40 41 42 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 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 6 2 5 8 22 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 -0.1533 -2.0783 1.658 -3.029 -2.6648 -2.4692 -3.1536 -1.405 -1.8334 -3.584 0.7258 1.6309 0.7028 2.5215 1.5934 2.5027 2.914 2.9819 3.1396 -1.7334 -3.4389 -3.4168 -3.9337 -3.9063 -1.3054 -1.721 -1.8511 -0.9831 -1.6412 -4.541 -3.7107 -2.8418 -2.7871 0.0358 3.2247 1.5835 3.1922 3.757 3.0099 2.9016 3.1835 3.2267 -0.7351 0.3011 0.8653 0.1149 0.7023 -0.3597 1.141 -1.3962 1.8889 0.4957 -1.2871 -0.4812 -2.6619 -1.0561 -3.2365 -2.4336 1.5206 2.6727 3.9449 1.2755 1.4075 -0.875 1.8592 -0.3962 -2.1086 -1.9327 2.4944 1.2025 2.5879 -0.0261 1.2531 -0.2295 0.9239 -3.3286 -0.4663 -4.3098 -2.8811 0.8636 1.8501 2.4531 4.7382 4.2174 -1.3375 -3.0557 0.0354 0.5181 -0.7641 -1.8487 1.5444 -1.4953 1.7077 2.8579 -0.4447 0.2391 -0.2311 1.1458 0.6757 1.364 0.2003 -0.7464 -0.3649 -0.7156 -1.094 -2.046 1.2609 0.4251 -2.323 -0.5924 2.6217 1.793 0.8879 2.7463 3.6391 3.2107 -3.2912 -0.769 1.7264 0.8415 2.074 -0.0501 1.2414 -1.8079 -1.1032 0.6811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000121700000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.2179 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 10291535 26 17408810264568551416 10366900 7 17386559142365644759 11640471 11 17917983945639672147 12156800 1 16319846255704869209 12403259 327 17610645028519038009 13009979 54 17915997128033984846 13965767 371 16837401303884161995 14123250 116 17911808173489565976 14468879 13 17460567399086189829 14713325 29 17342399684687495766 14787075 74 17837492221607786551 15534591 1 18057055819944912508 17357990 137 17988642943528105038 20510252 161 17398098839364442750 20739085 24 18267578001820007474 20905425 154 15979987095784841587 21756936 100 18055934318380415552 22182937 141 17689725576796198132 23419403 2 17530967938953757192 2803657 2 17916564501729523761 31174 14 18116449063049940073 3797600 57 17916045588524090827 394222 165 17536273202669122352 4175511 71 18051415067622926606 469060 322 16883285478709839713 539174 4 18411979152490821540 568465 68 17461160941817567907 6992083 37 17769072571747893751 8988823 20 18262536801404806665 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.42 6.15 3.96 2.41 2.18 1.24 0.3 3.98 -2.14 -5.6 -0.38 3.25 0.1 -2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 733.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 40 125 23 65 34 109 183 264 241 211 165 89 42 291 20 289 294 286 280 16 274 273 261 147 299 156 275 50 272 301 193 149 195 231 12 284 198 232 145 133 99 79 26 161 265 31 128 167 252 152 236 97 41 262 116 234 150 201 256 53 196 74 110 281 244 177 98 77 191 199 240 119 59 249 101 188 253 114 285 47 237 277 246 129 103 82 80 45 213 258 126 180 200 48 73 76 144 174 64 62 17 226 91 38 197 194 222 61 220 63 162 212 217 186 51 176 297 66 83 43 270 85 263 151 52 57 239 166 68 120 269 112 71 155 138 189 248 192 141 171 6 32 72 95 81 136 96 118 187 2 170 21 139 250 243 58 214 255 247 107 181 84 70 11 28 233 3 283 78 206 22 268 54 75 216 100 111 279 225 102 9 235 203 25 69 205 164 210 172 132 271 168 55 123 267 300 115 202 282 207 92 39 154 90 251 276 127 10 173 238 88 278 298 27 160 49 122 44 227 124 159 29 7 14 146 108 293 106 60 19 292 158 184 37 135 178 117 215 229 157 130 219 242 163 148 8 182 56 179 93 134 15 1 218 4 259 254 113 18 288 257 290 175 224 46 296 105 36 230 260 266 13 104 221 137 33 131 245 142 121 208 223 287 190 209 153 67 295 204 143 24 185 35 94 228 87 169 86 30 140 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.36 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.42 18 -0.29 19 -0.3 2 -0.68 24 0.36 3 -0.36 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 5 0.27 6 0.28 7 0.27 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 3 7 9 10 hydrophobe 6 11 12 13 14 15 16 rings 19 1 0 1 0 0 0 0 1 1