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-3.1752 -4.3883 -2.2394 -0.4252 2.3119 2.7309 1.5517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FE2D1E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 143.4235 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18343303681989859832 10930396 42 18194376972193810906 11115154 58 17346050990852102416 11456790 92 18040712519985098080 11505856 67 17105392351460672421 12608794 3 18118375527871012886 14725015 67 18126281948926496970 14790565 3 18339643472817192079 15439362 3 18340203124067347288 22311459 1 18339077091000499259 23559900 14 18408884040676063123 255183 451 17698447628635007327 3178227 256 18409451353999980131 394071 54 18335705997419161945 4058900 60 18339366361669322001 4073 2 18411982452081019099 5109719 28 18410865360739961867 6609424 69 17023445517339696701 9961470 85 18125714832110805472 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 819.16 17.32 6.91 1.94 51.4 3.96 -0.71 -11.5 1.51 -7.71 -0.33 -1.18 -1.47 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1766.546 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 452 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 96 215 209 179 204 76 74 178 196 84 146 230 131 105 197 233 175 149 88 112 115 150 189 35 223 75 213 194 56 20 231 124 23 208 166 113 109 99 100 159 202 39 207 62 232 41 212 170 97 237 169 101 136 17 228 177 193 4 72 235 143 24 147 69 195 104 78 15 199 59 172 120 36 184 43 106 125 32 168 229 165 126 87 48 37 145 63 201 157 22 222 85 174 127 153 118 154 49 173 45 90 26 162 27 151 210 30 161 186 182 214 6 226 187 134 47 81 21 148 236 83 98 139 18 238 33 160 94 218 66 10 73 183 190 141 142 60 216 185 114 163 19 86 138 50 38 219 77 9 132 92 7 227 133 58 158 221 42 91 123 89 34 121 191 70 57 152 119 54 46 200 217 110 107 224 93 53 144 55 156 234 164 171 140 68 64 116 198 211 188 135 167 25 220 71 181 128 2 176 67 16 8 129 111 206 203 180 137 205 40 13 29 61 3 11 44 51 103 155 52 102 79 14 130 31 95 12 192 122 108 65 80 5 117 225 28 82 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 -0.18 11 0.18 12 -0.09 13 -0.24 14 0.06 15 -0.2 16 0.6 19 0.66 2 -0.43 20 -0.11 24 -0.18 25 0.57 26 0.08 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.42 33 0.08 34 -0.15 35 -0.15 36 0.17 37 -0.15 38 0.28 39 0.17 4 -0.36 40 -0.15 41 -0.15 42 0.14 5 -0.57 51 0.15 6 -0.36 61 0.15 62 0.15 63 0.15 64 0.15 7 0.33 70 0.15 71 0.15 72 0.15 76 0.15 77 0.15 8 -0.62 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 acceptor 3 9 17 18 hydrophobe 4 14 21 22 23 hydrophobe 5 7 10 12 13 15 rings 6 28 29 30 33 34 35 rings 6 7 15 20 24 26 27 rings 6 8 36 37 39 40 41 rings 42 0 0 0 0 0 0 0 1 1