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-0.4383 0.5297 0.4876 -1.5007 -0.8938 -0.2335 -2.2218 -1.0032 -1.5883 0.08 -2.1886 -0.0219 -2.2905 1.1364 -3.5582 -1.2072 2.37 1.522 -4.2135 -3.3669 1.207 -0.3855 0.7383 2.2776 -0.8421 -0.3729 3.2648 2.1367 -0.9693 -0.0894 -1.0888 0.0489 2.5903 3.052 2.1967 2.8974 3.0239 3.8215 1.2473 0.429 2.1845 3.0451 1.8676 2.0452 1.5419 -2.018 -1.6003 -1.1672 -3.2768 -1.6795 -0.1817 1.006 -3.0299 0.859 -4.2836 -1.2809 2.7653 3.1719 2.1205 1.8956 0.6591 2.3075 -5.1879 -4.3727 -3.5979 -2.9947 -4.322 -2.6659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011CFDB800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.4142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 17758402155366976858 12156800 1 17686101483449550911 12608794 3 18043501994222822226 12788726 201 17841702204068954495 14114206 34 17621598745121553182 14932701 244 17401491940627464524 15274700 242 17902227055488779256 15484559 13 18341339894488910805 16067690 210 17113841028725711372 19311894 1 17115792670776603406 20764821 26 17768220750952507179 21223535 225 18196380428007456468 21304303 282 18052254300512734024 3493558 16 18188208835925305215 46939830 39 17681582258704796838 5080951 261 17270629055222736300 7226269 152 17329418962696735224 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 851.13 11.08 7.96 3.57 2.32 1.1 -2.71 -16.89 0.6 -0.87 -0.27 1.3 1.44 -4.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1770.018 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 488.1 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 5 58 26 70 46 78 49 56 19 9 55 45 73 84 81 28 24 11 32 12 77 17 27 31 60 52 48 79 47 80 57 22 61 25 69 20 42 23 82 38 75 44 74 53 68 65 71 10 41 72 29 33 8 16 43 39 83 21 6 59 34 76 35 36 62 7 50 51 4 13 40 37 64 18 30 54 2 67 66 14 63 15 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 0.42 12 0.27 13 0.27 14 0.27 15 0.3 16 0.27 17 0.27 18 0.33 19 -0.14 2 -0.18 20 0.3 21 0.28 24 0.57 25 0.57 26 -0.15 27 -0.15 28 0.2 29 0.18 3 -0.56 30 -0.15 31 -0.14 32 0.18 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 0.14 38 0.14 39 -0.15 4 -0.57 5 -0.57 6 -0.81 68 0.15 69 0.15 7 -0.81 72 0.15 73 0.37 74 0.37 75 0.15 76 0.15 79 0.15 8 -0.66 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 donor 3 18 22 23 hydrophobe 3 37 40 41 hydrophobe 3 38 42 43 hydrophobe 6 19 26 27 29 30 32 rings 6 3 8 10 15 20 21 rings 6 31 33 34 35 36 39 rings 6 6 7 13 14 16 17 rings 43 1 0 1 0 0 0 0 1 2