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6438161 24 18113897182229408049 9689198 14 8358254856297414465 9953998 17 15339115750168051629 9962374 69 18339920519033599085 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.41 35.39 2.36 1.84 30.42 0.75 -0.7 -29.56 -6.49 -0.55 1.07 -2.46 -0.35 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1296.758 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 47 110 117 21 18 112 50 35 138 7 25 65 91 66 140 45 63 121 62 52 55 136 64 82 102 95 41 76 145 89 3 49 34 10 54 48 127 106 77 122 144 69 15 5 83 120 87 60 139 13 14 38 129 71 72 22 88 53 2 101 68 99 152 56 100 42 70 59 32 79 105 44 9 26 84 73 123 97 126 130 11 4 92 104 6 135 58 16 90 96 78 27 151 118 143 61 108 132 39 111 36 124 67 75 109 94 125 51 134 24 103 93 141 8 33 147 149 114 137 148 37 85 28 115 29 74 133 146 86 128 40 131 81 116 57 113 119 107 80 142 98 31 19 43 20 46 30 17 23 150 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.3 11 0.1 12 0.57 13 0.06 14 -0.14 15 -0.15 16 0.18 17 -0.14 18 -0.15 19 0.14 2 -0.02 20 -0.15 21 -0.04 22 0.14 23 -0.15 24 0.23 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.84 42 0.15 45 0.15 49 0.15 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.41 7 0.37 8 0.37 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 5 2 6 21 23 24 rings 6 11 14 15 17 18 20 rings 6 25 26 27 28 29 30 rings 6 4 5 7 8 9 10 rings 31 0 0 0 0 0 0 0 1 1