11786705 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 17 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 33 34 36 36 37 38 39 39 40 40 41 38 41 20 26 35 31 32 11 37 35 15 16 17 12 20 52 21 22 25 34 13 14 42 15 43 44 16 45 46 47 48 49 50 18 19 51 53 54 55 56 57 58 21 23 24 28 24 59 27 34 60 61 29 31 62 30 65 33 66 32 63 64 33 35 67 68 69 70 71 36 37 72 38 39 40 73 41 74 1 1 1 2 1 1 1 1 1 1 2 1 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 1 1 1 1 1 1 1 2 2 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 2 1 1 2 1 1 2 1 26 4 29 31 62 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68.6742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10985338 8 16269103398904532341 11093857 5 18339380594574100391 11136131 41 17692532213212282072 11456790 92 17756722081022594219 13008946 335 18268999687175751897 14017579 89 18056211176046172841 15347590 135 18272379629650196937 15439362 3 18126566713103435500 15444296 121 18410572907769534684 15664458 50 18412543244868971424 19301679 30 18118970428303167262 21033648 29 18267595623490847260 21365058 113 9438244634122337753 22223350 30 18265068971708885558 22889206 1 17760933939956292267 22899556 56 18342179989827952527 255183 451 8212984060443037557 3388396 114 11574824447433600787 4058900 60 18270401568469475556 4144715 1 18340200908259829104 42626532 9 18127398167649435992 54728670 133 18342175626415389335 563151 248 18113332003820878546 79837 15 18410016537773848807 9896288 288 18410291440997662754 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 800.21 20.52 10.96 2.17 52.97 5.91 -0.12 -10.33 -15.14 -35.1 -7.7 -1.12 -0.08 1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1718.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 447.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 25 53 45 95 102 11 124 75 67 101 138 28 72 74 125 134 141 63 132 50 106 56 81 117 93 137 52 84 54 31 34 69 43 58 119 21 80 111 15 19 29 98 49 37 32 82 66 61 96 115 123 20 105 73 71 100 42 104 30 103 60 85 120 136 121 110 97 10 89 109 86 65 127 77 87 116 44 39 143 14 55 70 133 24 51 122 76 92 142 108 94 99 68 40 23 64 140 7 12 118 114 128 88 129 13 139 112 22 79 36 27 78 38 131 46 18 126 35 8 26 47 135 33 62 144 16 41 4 57 1 2 48 107 113 91 83 17 3 5 6 90 130 9 59 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.12 10 0.05 11 -0.41 12 0.3 15 0.27 16 0.27 17 0.27 2 -0.08 20 0.71 21 -0.24 22 -0.15 23 -0.15 25 0.44 26 0.28 27 -0.15 28 -0.15 3 -0.57 30 0.09 31 0.28 32 0.28 33 -0.15 34 0.11 35 0.63 36 -0.15 37 0.14 38 0.04 39 -0.15 4 -0.43 40 -0.15 41 0.16 5 -0.56 52 0.37 59 0.15 6 -0.02 65 0.15 66 0.15 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.81 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 cation 1 11 acceptor 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 1 9 donor 3 17 18 19 hydrophobe 5 10 21 22 23 24 rings 5 2 38 39 40 41 rings 5 5 26 29 31 32 rings 5 6 11 34 36 37 rings 6 22 24 27 28 30 33 rings 6 8 12 13 14 15 16 rings 41 1 0 1 0 0 0 0 1 2