53752343 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 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 12 14 14 15 15 16 16 17 17 17 17 18 18 18 19 20 21 21 21 22 22 22 13 23 51 23 7 8 11 6 9 24 25 12 26 27 13 14 15 28 29 16 30 31 11 13 32 33 34 21 35 36 19 37 20 38 19 39 18 20 40 41 22 42 43 44 45 46 47 48 23 49 50 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 13 14 19 37 3 1 15 8 38 20 17 45 1 1 16 9 39 19 14 44 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 43 44 45 46 47 48 49 50 51 2.2798 -3.8095 -3.2864 3.4985 -3.3538 -3.11 2.416 3.4109 -2.0772 4.3549 4.5658 -4.4107 2.9214 1.1747 2.8999 -1.051 0.8418 -0.5778 0.1927 1.7893 -4.1693 -1.5522 -2.9479 -3.8255 -4.0639 -2.396 -2.666 2.8841 4.4262 -1.6617 -2.3431 5.0168 4.4496 5.5104 -5.1262 -4.8669 0.8681 3.5137 -1.3579 1.1783 0.8038 -0.5589 -0.9532 0.4022 1.5568 -3.4845 -3.7389 -5.112 -1.2102 -1.6013 -4.7176 -3.2088 2.8424 2.0102 0.0931 -2.204 -2.3165 -0.8027 1.5735 -2.3446 -2.1163 -0.6242 -2.1425 -2.1834 -0.5368 2.2873 -1.2882 3.2822 2.7832 -1.56 3.0339 -2.2124 3.061 2.5736 -1.2379 -2.9797 -1.5512 -3.2928 1.8475 1.9625 -3.349 -2.2714 -2.6145 -2.5278 -0.1829 -2.9215 -1.1759 0.4889 2.1848 -0.2567 2.8632 4.368 1.707 3.263 -2.6094 3.4951 -1.4223 -3.1782 -2.0883 2.5519 4.1387 2.5292 -0.2322 -1.4653 0.5819 0.0053 -0.8862 0.6218 -0.3069 -0.0957 -1.7223 0.3983 0.3926 1.4071 -0.0715 -0.7287 1.1271 -1.4243 0.095 0.3803 -1.0016 1.2346 2.9067 -0.7663 -0.4495 -1.1075 -1.1983 0.9475 0.8505 -1.0129 -0.2633 -1.5748 -2.7838 -0.3131 1.4053 0.6832 1.1194 1.1631 -0.8989 2.021 -1.5829 -0.8544 -0.0633 0.5921 1.2941 -0.879 2.1907 3.2311 3.1899 3.4486 -1.6738 -0.9563 -1.2663 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0334321700000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.3279 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17983026839996738665 108634 29 18055912096171659990 1100329 8 18198047106919249916 11578080 2 16986275457468157338 12422481 6 18269010803067812785 13140716 1 18270662205076723112 13583140 156 18409736131817220643 13965767 371 17772772677715311743 14790565 3 17401207166857485269 20621476 7 18197784516491616601 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.13 5.42 1.69 2.35 3.62 -0.77 -4.67 -3.62 1.55 0.12 2.63 -0.74 2.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.529 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.1 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 16 115 4 72 76 39 105 103 114 45 30 5 87 60 71 112 57 2 108 10 99 51 22 7 50 74 68 6 120 13 53 75 8 18 116 79 86 23 82 107 92 85 44 90 48 106 19 37 15 20 91 29 70 113 25 111 31 46 38 27 69 94 117 110 78 62 121 84 52 41 100 14 119 58 36 34 32 96 9 73 49 54 24 104 43 66 80 17 64 63 118 40 83 61 28 88 33 47 12 26 67 1 42 35 59 101 55 97 109 21 56 89 93 102 3 81 98 11 65 77 95 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 0.2 11 -0.29 13 0.49 14 -0.15 15 -0.29 16 -0.29 17 0.14 19 -0.15 2 -0.65 20 -0.29 22 0.06 23 0.66 3 -0.57 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 44 0.15 45 0.15 51 0.5 7 0.01 8 0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 17 18 20 22 hydrophobe 5 4 7 10 11 13 rings 5 5 6 9 12 16 hydrophobe 23 0 0 0 3 1 2 0 1 46