16285260 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 17 16 9 8 8 7 7 7 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 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 12 13 13 15 16 17 17 18 18 19 19 20 20 22 22 23 23 24 16 11 15 21 10 13 14 11 14 27 9 11 12 24 12 15 14 25 26 18 16 17 28 19 20 29 22 30 21 31 21 32 23 33 24 34 35 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 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 3.625 -2.4085 8.0134 2.8326 0.2149 -0.2748 -2.4538 -6.0651 -3.7522 1.9884 -1.6604 -4.8452 4.1156 0.5399 -3.9258 4.6144 4.9336 -4.6181 5.9311 6.2503 6.7491 -5.7137 -6.9847 -7.1058 2.2805 2.0657 0.1458 -4.8284 4.5629 -3.6292 6.3347 6.888 -5.5776 -7.8531 -8.0754 -2.5829 2.9015 -0.0693 -0.2079 -0.7349 1.4807 0.3957 0.3629 0.7821 0.8683 1.4317 -0.1424 -0.1936 0.4203 2.102 -1.2335 0.8883 -1.4593 -1.1918 0.9302 -0.11 -2.3124 -1.8294 -0.4962 1.2476 1.6746 2.3895 2.6396 1.7021 -1.8429 -1.994 1.7714 -3.3516 -2.4763 -0.0705 0.7103 0.5541 0.8638 -0.9539 -0.7253 -0.092 -0.0796 0.3891 0.1903 -0.5515 0.0802 0.0991 -0.4933 -0.4724 0.5502 0.291 -0.8192 -0.2675 0.7493 -0.361 0.4233 -0.3414 -0.0503 0.3067 0.4364 -1.2897 0.0842 0.8067 -1.4365 -0.4961 1.3616 -0.6159 -0.6252 -0.1013 0.5434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F87E4C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.3489 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17775282790031871476 10299344 5 18408324397388517070 10595046 47 18408325462872917256 106641 1 18272929449597865280 10939801 23 18270118045320209950 11315181 36 18411421718045528473 11524674 6 16559032710095103895 11646440 116 16272207488270772320 11724838 91 18335138705264353972 12166972 35 18040719198754539661 12236239 1 18259987063129201205 12596602 18 18272369724964326080 12730499 353 16486979471338331366 12838862 33 18272642434355858007 13073987 5 18341894031163477360 13177829 20 18343299284560169752 13533116 47 18333449829128072586 13631057 29 18413105065778035441 13668630 136 16588027922208499051 13914758 101 16732978696325129837 13964095 4 7997970180648254100 14211702 104 18336274465446196803 14251732 16 18413388748310141160 14251764 18 18408041831622027638 14347332 77 18334574625233926109 14394314 77 18410578353988162689 14461889 52 18342736334759865994 15183329 4 8358260349818841070 15188451 53 18335417967441558492 15338160 23 15841006464160840601 15419008 47 17418092118001222720 15716309 27 18410575093305793671 15728490 51 18412542137352412430 15927050 60 17409927359338645836 17492 89 18194683657847761446 1768 4 16199856367857365808 17780758 139 17846504729969288513 17857418 61 18334014986351714523 18335252 114 10159702360840456835 19377110 9 18412551980921459440 20028762 73 18335983082586712762 21130935 74 18341612548045615050 21197605 99 18410013239213487890 21223535 225 15502646067333027629 22224240 67 16200433576674831277 23081809 10 17749683912900928996 23522609 53 18122940652752917865 23559900 14 18262517138775908913 2838139 119 7925632177128467835 3004659 81 18113896100419674249 32027 91 17695355767445717343 335352 9 18413388749222718989 34797466 226 17346606296417877180 3663271 9 18342458097729268360 397830 11 15912469359267150559 4015057 19 17459201809734094165 4325135 7 18409167714343641830 439807 62 18408886243809624145 5104073 3 17773886293852196610 5283156 175 18261114071649172573 559249 180 18410013239687286695 57724786 102 14188992536713212962 59682541 35 18060415854807629338 5969126 39 17313377916332542157 6431902 208 18334017211535560515 67856867 119 18337114565439311517 96874 4 18333725832005581915 9953998 17 17703791423107495785 999808 66 17822303435433854195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.67 22.54 2.51 0.85 6.85 0.07 0 -8.92 2.9 -2.6 0.43 0.62 -0.01 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 988.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 119 90 104 218 220 110 29 246 236 166 121 178 198 72 216 103 183 117 243 252 234 245 165 145 64 176 112 238 115 227 230 163 9 99 113 223 242 135 53 70 185 118 40 179 229 204 55 28 190 173 85 83 96 175 124 222 189 52 213 184 202 177 214 114 105 187 141 26 164 89 196 212 143 254 49 11 136 7 75 210 248 168 200 211 73 74 131 61 199 161 170 150 100 249 172 116 159 71 12 79 138 154 130 69 120 140 251 191 250 128 171 87 56 209 253 86 219 194 244 41 27 152 157 3 193 91 160 181 102 65 167 207 240 14 10 215 76 155 239 134 17 97 201 37 241 16 147 23 151 146 235 25 45 144 174 13 247 58 67 225 68 15 139 98 24 149 2 232 205 108 57 78 237 186 148 62 82 84 44 81 156 5 109 6 197 192 8 35 92 47 95 20 38 18 231 101 31 111 51 4 42 228 39 88 180 226 137 66 33 203 59 153 182 43 142 107 133 60 63 224 221 48 46 233 188 162 126 32 127 54 122 80 30 22 132 34 208 21 125 123 129 206 158 195 19 169 94 106 36 217 77 50 93 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.34 11 0.44 12 0.36 13 0.08 14 0.57 15 -0.11 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 0.16 27 0.37 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 -0.49 7 -0.57 8 -0.62 9 0.17 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 7 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 5 2 7 9 11 15 rings 6 13 16 17 19 20 21 rings 6 8 12 18 22 23 24 rings 24 0 0 0 0 0 0 0 1 3