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12788726 201 17113839924839442839 12978246 48 18340494451519121701 13617811 41 18272931610151727121 14395042 24 18269835488692898119 14950920 106 17823136902995351315 15001296 14 18265055910523102325 15297060 5 17916885602100822610 15320294 125 18335413565031352309 15403338 16 17530959168730785313 16110190 28 18337382842550746252 17818456 19 18340771553923706629 21033648 29 17917705825296813218 22121540 332 17561085757763156636 229767 44 18411975858282254992 23559900 14 18128838364736745431 245318 6 18117300227074001325 24941158 1 15214169507365729684 338550 245 18339090366628133133 474144 1 18188783875446559620 550186 83 18041283154172860732 6009941 240 15865451884416184014 6176135 31 18342183250135248993 6371009 1 18340762728420047895 7064713 232 18272366499085255252 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 650.42 15.82 4.51 2.57 11.38 0.25 -0.43 2.2 -13.25 1.05 2.67 -3.6 0.5 -3.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1351.48 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 374.8 Conformer RMSD 7 2010.07.16 1.4 Diverse Conformer ID List 6 2012.02.08 1 182 163 32 18 35 145 45 187 174 147 72 146 57 202 184 176 119 39 141 151 101 120 9 6 60 185 125 37 82 93 117 158 59 139 40 150 154 68 133 121 96 42 155 44 7 164 194 73 153 128 78 118 28 15 172 92 175 26 105 8 94 80 88 77 148 53 2 99 124 12 104 110 51 5 156 180 34 91 90 132 177 29 23 56 169 198 11 196 48 152 109 142 203 43 171 168 17 84 69 165 64 74 20 111 97 173 83 159 126 30 178 144 143 191 55 54 137 188 47 122 106 89 138 85 41 98 24 166 13 49 52 189 14 70 21 67 134 160 27 200 4 140 195 81 71 46 31 170 162 193 113 79 66 161 62 186 10 136 183 50 102 25 135 127 103 100 149 108 179 63 95 36 157 181 86 190 112 130 107 16 22 123 61 201 129 65 116 38 115 167 76 114 75 131 33 19 199 192 58 87 3 197 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.08 10 0.3 11 0.27 12 0.27 13 -0.14 16 -0.15 17 -0.15 18 0.57 19 0.24 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.11 25 0.33 26 0.05 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 -0.15 32 0.28 33 0.28 4 -0.36 43 0.37 5 -0.81 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.57 8 0.27 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 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 5 cation 1 6 donor 1 7 acceptor 5 1 7 23 24 25 rings 6 13 16 17 20 21 22 rings 6 26 27 28 29 30 31 rings 33 1 0 1 0 0 0 0 1 2