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1.58 23.37 2.2 0.29 -42.79 1.33 0.61 -1.59 -0.98 -0.04 -4.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1509.048 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 108 72 116 126 92 28 57 124 61 75 41 103 22 46 6 48 98 34 109 89 74 96 73 100 13 129 110 56 93 21 106 38 8 70 97 78 135 136 99 2 119 107 62 43 17 76 53 121 91 66 30 132 84 58 105 52 131 117 50 7 85 86 36 54 59 63 25 130 10 115 60 16 127 40 71 49 65 120 133 67 83 95 26 88 77 134 3 9 64 113 118 31 45 90 11 112 69 37 111 4 122 80 79 82 14 1 47 44 125 24 55 87 35 114 15 18 33 81 128 19 29 101 23 104 20 27 12 42 102 51 123 32 94 68 39 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.17 10 -0.41 11 -0.88 12 -0.15 13 0.26 14 0.19 15 0.23 16 -0.15 17 0.29 19 0.16 2 0.24 20 0.39 21 0.37 22 0.08 23 0.12 24 0.1 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.54 33 -0.15 34 -0.15 35 0.37 36 0.37 39 0.15 4 0.05 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.62 7 -0.41 8 -0.84 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 11 donor 1 3 acceptor 1 7 acceptor 1 8 cation 1 9 donor 3 10 11 21 cation 3 4 5 14 cation 5 2 7 10 17 21 rings 5 4 5 12 14 15 rings 6 22 23 25 27 33 34 rings 6 24 26 28 29 30 31 rings 6 6 12 15 16 19 20 rings 36 0 0 0 0 0 0 0 1 4