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312425 54 17988923353627168626 335352 9 18337390440427235309 4409770 3 18118115867002030957 44880168 125 17417525792799995462 484985 159 18127411146502624865 5104073 3 18058740220604089537 559249 180 18342455924966543523 56633871 153 18341897368158277291 6058803 2 18055364788932657481 636775 8 18057615262161072886 6700243 42 17768840597413865884 7970288 3 18408881837158049202 8863177 126 18343579617218024138 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 502.72 15.54 4.38 1.07 14 1.19 -0.08 -17.93 0.89 1.65 -1.18 -0.31 -0.08 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1050.88 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 290.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 155 130 16 28 161 150 65 90 74 97 140 191 129 151 34 172 145 56 193 75 95 103 167 186 119 178 192 147 163 188 171 14 77 168 173 93 31 127 121 36 181 45 48 78 83 58 160 66 70 133 50 8 108 79 40 72 169 176 91 109 174 81 179 132 106 111 117 131 69 118 112 61 23 185 67 96 144 62 17 180 68 139 51 22 158 104 13 94 134 123 142 141 100 166 165 24 73 120 135 154 136 190 46 122 44 149 116 153 49 125 87 47 114 26 12 4 33 99 98 63 113 60 128 59 126 102 21 189 107 110 2 18 170 101 85 177 37 9 52 6 84 162 11 43 82 89 42 175 57 143 105 156 164 183 159 184 187 41 5 76 35 32 92 146 29 10 86 3 38 53 148 27 137 25 138 39 71 7 152 64 55 15 19 30 88 124 157 182 80 115 54 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.12 10 0.31 11 -0.71 12 0.23 13 -0.33 14 0.05 15 0.12 16 -0.15 17 0.08 18 0.19 19 1.2 2 -0.18 20 0.26 21 0.28 22 0.18 23 -0.15 24 0.34 27 0.66 28 0.15 3 -0.19 33 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.36 8 -0.43 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 11 acceptor 1 7 acceptor 1 9 acceptor 3 21 25 26 hydrophobe 5 10 11 12 13 15 rings 6 14 16 17 18 22 23 rings 27 0 0 0 0 0 0 0 1 1