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1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 13 15 43 1 1 14 13 17 18 46 1 1 15 2 12 16 47 1 1 16 15 21 19 48 2 1 23 3 22 27 59 1 1 27 4 32 23 63 2 1 19 16 54 22 23 28 1 1 32 27 69 34 39 73 3 1 38 35 41 39 34 77 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 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 82 83 84 85 -1.7171 0.4694 3.9968 1.9508 -1.6101 -2.9442 1.3638 5.4125 -4.536 0.2329 5.5809 -1.5168 -2.1537 -3.6285 -0.0117 0.8848 -3.8534 -4.5418 2.0423 -3.0654 1.4328 2.2158 3.3389 -3.4338 -1.8604 -1.5792 2.7964 1.2961 -0.9522 -2.6022 -1.3236 3.8749 -4.607 4.2147 1.2907 5.0279 2.7062 2.4362 3.6936 -5.6917 2.128 -6.7574 -2.0184 -1.5666 -2.1011 -3.9407 0.0789 0.2888 -3.6514 -4.9233 -4.3505 -5.5937 -4.4014 2.7423 2.0429 0.6262 2.0667 -0.0384 4.0619 -2.118 -0.5372 -2.0208 2.1812 1.8046 0.4365 0.9349 -5.1887 -0.7159 4.5712 0.3406 -4.8493 -3.6715 5.0908 3.5862 2.9395 2.0351 4.4853 -5.5927 3.0287 1.4325 1.6811 5.2267 6.3601 -6.904 -7.5063 4.5208 3.4065 0.0827 -1.7004 0.1825 -3.5636 -3.6823 1.8403 -1.3698 -1.7334 0.6434 3.1262 2.3518 1.917 2.81 3.243 0.8509 3.1213 2.2659 -0.4339 4.6684 1.3031 0.286 -1.3995 -0.6079 5.2535 -1.0373 1.1489 -1.7597 -2.629 -2.7004 -2.0184 -2.0553 -2.4804 -2.6339 0.936 -2.4782 -2.1722 -2.133 -1.439 -1.822 -2.1088 2.8302 1.4508 2.9685 1.4775 1.7254 3.1908 1.2851 0.6041 3.5818 2.8165 3.8834 2.3055 4.8181 5.406 4.8954 3.0275 0.6654 6.1974 5.5176 4.7426 -0.7868 0.6756 0.526 2.1102 -0.6083 -3.5682 -2.3319 -0.9118 -3.1139 -1.9642 -3.1269 -2.014 -3.4649 -2.6851 -1.8478 -0.3871 -1.8267 -2.549 -0.8254 -0.1165 1.1777 -3.1609 -1.6052 0.6498 2.2154 -2.2815 -1.3912 2.5567 -0.9358 1.4291 -1.827 -0.8886 2.0987 -3.7829 0.8616 -0.3085 -0.1248 1.0086 -0.1848 0.976 0.1229 -0.282 0.7839 -0.0863 -1.2117 -1.0336 -0.0793 1.6492 1.8583 -0.4525 -2.3943 1.3889 -0.2153 0.5179 -0.0849 -2.1507 1.1284 2.0602 -2.5608 -2.3069 2.9095 2.4322 -2.9744 4.3385 -3.4276 1.79 -0.5219 -1.216 -1.0822 1.1487 -1.0988 1.9619 1.0173 1.0974 0.1008 -0.6508 0.5524 0.811 -0.0801 -0.9517 2.9531 -0.2969 1.7277 2.049 2.7197 0.4132 -3.2399 -2.1278 -2.7699 -0.7305 0.2938 -0.8628 2.6892 -2.007 -2.7161 1.1805 -2.7509 -1.8897 -3.149 3.1255 -3.2318 4.9619 4.7714 4.4089 -4.3541 -4.1521 -3.2102 -4.0292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02A9124600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.3575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18262245537791874836 10675989 125 18046610468588466005 11513181 2 17190937152072334463 12156800 1 17988061315257629813 12788726 201 18339376179146973752 13165054 235 17468750798192264589 1361 2 16541864136517089207 14114206 34 18336281118508632061 14725015 67 16533405597458766531 15001296 14 17898871044693771344 15297060 5 17480017488976607064 15484559 13 16826407815662679251 17138139 8 18409455812392109716 20737093 15 16819345150610731397 20764821 26 18337099069107019641 20775530 9 18270972348696624373 21315764 21 17022892445884453439 35225 105 17618760485046249370 354706 35 17398956466591779796 4066623 53 18048277225315821141 44344687 77 17980206606675584503 463206 1 18196107744147934801 46939830 39 15971796846206507766 474144 1 17897167909740151896 5895379 119 18267305318393412234 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 10.89 6.34 3.89 5.84 6.62 0.5 -5.23 11.04 2.05 -2.53 -2.67 -1.98 -6.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1646.611 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.5 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 2 1 0 1 824