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1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 10 11 15 12 44 2 1 11 4 10 13 45 1 1 14 7 25 24 50 2 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 7.5811 5.7492 5.9859 -0.4953 -4.3008 -3.1606 -2.8374 2.5694 -3.1883 -0.3638 0.3972 -1.6627 1.6246 -3.3262 0.5171 -3.0783 -3.4608 -2.6384 -0.1314 -2.4214 -2.4467 -1.2502 -2.796 -3.149 -4.7856 3.3306 3.4825 -3.7648 -3.4201 -2.0084 4.2679 -1.1252 -2.7312 -3.271 -1.9367 -2.1267 -2.2933 5.6415 3.7443 6.4915 6.2253 4.5943 5.968 -0.6216 0.6584 -1.9516 -1.4473 1.2688 2.1328 -2.7597 -0.0588 1.3561 0.9155 0.7719 0.0735 -3.9438 -2.1894 -5.4721 -4.917 -5.1153 2.667 3.8345 2.911 4.0938 4.1433 -4.4589 -4.3271 -2.9565 -4.3259 -1.7263 -0.2392 -3.0042 -4.0497 -1.5987 -2.0116 -2.23 -3.0331 2.6761 7.5645 4.1863 6.6295 0.7865 1.116 2.0005 1.0665 1.1278 5.1341 2.0296 1.1347 -0.9067 2.5439 1.5307 1.9342 2.1596 3.3776 3.0369 -0.3961 0.9517 -1.4354 -0.2032 -1.2941 -2.5879 -0.7056 -2.2238 3.7202 3.4966 0.6368 1.6505 -0.2052 -1.758 -3.9075 -0.4758 -0.5709 -3.1129 -1.6242 -4.808 -1.0278 -4.4144 -0.3648 -1.6298 -1.4079 0.861 -2.6732 -2.5622 3.4178 0.6861 2.4521 0.9021 2.7112 2.8931 4.0923 3.6721 3.6456 2.1968 -0.1143 -0.9281 3.3147 3.3562 2.9056 3.1819 4.5394 0.2112 1.4696 2.0186 2.4807 0.8786 -0.8783 0.6689 0.0834 -2.2186 -4.2297 -0.1094 -2.8144 -1.9811 -5.8253 -0.9188 -5.1293 5.3148 -1.7367 -1.3442 -3.5725 -3.3748 -0.9396 -2.0635 -0.0976 0.7343 0.6577 1.0293 -0.8889 0.7888 -1.8803 -1.187 -0.2873 -1.7797 0.3769 -0.6097 -2.3437 -0.6064 -0.2276 0.2021 1.2729 1.6326 -0.619 2.1525 -1.9188 0.868 -1.0295 -0.3603 1.8126 -3.0126 2.5031 -0.3817 0.0276 3.5451 -2.9973 3.8822 -1.4504 4.4026 -2.7381 -0.1878 0.6101 0.1793 -0.8099 0.9773 0.7619 -0.5779 -0.935 -2.7025 -2.0559 1.2582 -0.2543 -1.22 -3.0263 -1.9985 -2.9225 1.8813 0.4764 1.5003 1.2494 -0.4173 -2.071 -0.9583 -1.1223 -0.858 2.6733 1.4415 2.2192 -3.5239 -2.6819 -3.6883 2.1145 0.6167 3.9752 -4.004 4.5498 -1.2721 5.4771 -3.5545 1.9762 0.7781 0.0214 1.4293 1.0476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CD100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17751085708885351601 10928967 22 18341901809682345926 11285246 1 17970328515983562835 11434127 23 17167867512852925498 11607047 403 18055655932202388417 11621639 254 17757299311483130100 14040221 310 18336549434575595740 14114206 34 17386266792426141869 14279260 333 17605828119929297234 14856354 85 17677352583047968841 14950920 106 17059220422004152634 15274700 242 17677036950676174442 15361156 5 18187371983174710974 15484559 13 16745918595284776390 18603816 31 18266446630145792074 19315092 285 17198536331686951895 20775530 9 17841705506825822494 3383291 50 18270669888556801575 4073 2 17894640240858068656 5080951 261 18117533190432052008 57527306 92 18333448730212796965 57527585 103 17241321520753701427 70251023 43 17830448737282889131 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 13.19 5.72 3.61 31.56 0.12 -2.74 -0.84 2.53 -6.63 2.88 -4.85 2.52 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1800.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 8 40 33 14 34 9 32 4 5 29 28 23 47 38 2 37 7 44 24 49 18 16 43 13 36 48 11 22 19 26 30 42 25 39 3 52 45 20 46 17 53 21 51 31 15 41 27 35 12 6 50 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings 43 3 3 0 0 0 0 0 1 1