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16081091489653845350 23576562 1 12324539695825848499 3383291 50 18334295400472159739 3711267 37 14476962311218217858 44802255 64 9655585085359197273 4874694 18 18341610392051231863 4918590 53 17918002658975925811 504579 68 11746932079457821118 5219985 9 17022902346179762084 5470011 282 12829207759579631242 5758199 1 12535348995430672228 59682541 35 18131346427931313744 6691757 9 17168155524431725161 67123 10 18408605868771711652 9953998 17 18273217491785260793 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 602.3 34.08 2.15 1.25 27.02 0.15 0.36 -13.97 5.64 -4.59 -0.28 1.53 -0.21 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1246.64 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 345 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 120 45 28 39 33 78 136 55 80 164 158 10 71 91 6 44 85 18 27 142 73 1 98 77 20 108 88 162 95 127 159 151 137 103 150 104 169 4 60 140 101 65 131 133 84 132 129 58 112 167 93 92 115 7 94 107 51 87 110 70 61 21 76 122 14 32 130 161 67 121 143 22 147 12 149 170 66 146 97 154 5 138 83 86 148 25 134 42 2 38 118 125 144 114 128 152 116 163 113 155 89 105 168 62 74 141 102 52 16 156 124 123 35 57 49 53 135 100 166 8 63 160 96 64 26 68 15 119 19 69 72 17 75 40 99 36 50 157 41 34 56 48 153 165 106 82 30 13 47 111 29 31 145 109 81 117 37 79 139 23 24 90 46 59 9 126 11 43 54 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.18 10 0.3 13 0.3 14 0.06 15 0.57 16 0.57 17 0.3 18 0.3 19 0.37 2 -0.57 20 0.37 24 0.36 25 0.57 26 0.1 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 -0.15 31 -0.15 4 -0.57 49 0.37 5 -0.66 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.84 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 4 14 21 22 23 hydrophobe 6 26 27 28 29 30 31 rings 6 5 9 10 11 12 13 rings 6 6 8 17 18 19 20 rings 31 1 0 1 0 0 0 0 1 2