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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18272092694767505201 10119406 146 18120953702883316454 104564 63 17687192297330682588 11578080 2 17201629185313874602 116883 192 18124875917760318446 12422481 6 17977698568859553427 12553582 1 16897921662276706999 12715332 25 18341328895203779046 13140716 1 18120647191681790152 14178342 30 18121770630330116945 14223421 5 18048317748005229757 15209289 33 18342741767160291432 17357779 13 17907566279119981358 17492 54 18260271823850611653 19591789 44 18266741285949697278 20645477 70 17904754488801898901 21041028 32 17831027092798685171 21197605 99 18120951752888744211 21524375 3 18336545997773772090 23419403 2 17125414182823354518 238 59 17974257981726204029 2871803 45 18337103463259697717 3052486 1 18041565857162000010 35225 105 17603859048552158075 469060 322 17241033427195776079 5171179 24 16978153588265343504 6287921 2 18057047908921238303 6438718 38 18198060476545962775 81228 2 18118956125670914984 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 449.41 6.51 4.29 1.54 1.36 2.48 -0.05 -3.39 0.43 -2.36 0.4 -0.36 0.91 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 928.66 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 256.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 189 111 125 98 11 62 263 187 255 69 253 152 248 81 50 193 211 85 206 240 157 216 224 124 148 237 17 34 260 172 93 182 252 129 268 179 100 137 227 140 155 18 160 188 149 229 177 78 145 266 186 128 14 127 66 210 108 213 56 112 77 234 194 133 94 230 272 113 84 212 214 215 80 123 8 198 217 150 161 30 200 57 244 208 131 74 256 90 247 269 22 146 70 32 89 219 223 20 42 88 3 122 170 190 25 68 92 33 162 114 117 51 35 250 233 236 163 238 95 31 37 121 143 242 28 135 118 45 120 243 63 158 249 273 171 126 205 235 97 239 106 254 138 87 41 164 167 21 270 134 232 201 119 245 195 207 49 209 60 183 173 192 168 199 154 12 4 166 48 178 196 130 9 267 142 72 96 197 264 65 82 221 5 107 202 109 76 226 86 203 19 23 103 55 147 26 101 222 24 261 110 99 54 40 246 181 102 259 83 15 241 228 39 105 104 79 116 251 153 265 191 132 231 151 159 29 220 43 257 175 36 7 141 58 46 218 44 156 271 2 91 38 262 185 10 73 115 184 16 61 136 52 67 225 258 75 139 6 64 204 169 71 174 144 53 165 13 27 176 180 59 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.18 10 0.43 11 0.27 12 0.27 13 0.27 14 0.57 15 0.37 16 0.27 17 0.27 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 3 -0.81 34 0.37 4 -0.73 41 0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 -0.9 7 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 6 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 3 7 8 9 11 12 rings 6 5 6 10 13 15 16 rings 23 1 0 1 0 0 0 0 1 2