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2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18408038494812305245 10906281 52 18341622486346470409 12403259 118 18264197170914891850 12422481 6 17603859035551426212 14528608 73 18343581845609718469 14790565 3 18194406821156103536 15375358 24 18339362964123934843 15840311 113 18193000323242743373 15961568 22 18114181938593294996 17980427 23 17749955582108152398 18335252 114 18341609296660303108 19427546 62 18411418384475991767 20715895 44 18409728422081703912 21033648 144 18260823791963132069 21304253 335 18187653500447239869 21315764 268 18116148862264076469 21859007 373 17024854975635276781 23559900 14 18338799992342450602 2838139 119 18269552913718632892 3298306 158 18270119140341964168 3472631 163 18260827090323947831 34797466 226 17989495112816885469 34934 24 18408321090385057395 5104073 3 18113621170772722003 550186 72 18050850219652494197 59755656 215 18408608045935723708 6327066 14 18266458883835460140 67856867 119 18409162199922534850 9981440 41 18190463942626243642 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 473.82 14.51 4.05 0.96 9.51 0.26 0.12 14.41 1.57 -4.57 0.16 -0.11 0 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 988.832 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 60 79 136 218 163 153 176 196 131 58 205 167 214 178 192 177 66 127 152 188 197 232 154 159 190 200 212 29 179 208 211 13 133 109 233 187 227 49 108 103 180 134 207 146 224 110 59 82 130 93 52 135 222 191 137 83 201 156 7 33 164 168 223 157 169 165 185 234 100 73 226 72 219 126 69 114 210 53 194 143 172 225 175 235 206 203 220 202 80 141 121 229 97 128 193 56 171 87 215 31 140 170 231 113 184 9 95 161 213 91 34 151 119 21 160 37 84 199 236 132 217 88 101 149 144 71 50 104 30 230 216 150 112 92 183 181 158 20 209 94 26 41 147 98 42 28 74 4 162 99 145 139 142 148 198 76 106 189 155 174 2 65 47 129 44 124 195 123 125 32 70 75 138 102 182 116 81 117 22 3 63 90 16 105 221 38 85 96 77 173 186 36 228 68 122 111 12 14 48 62 204 46 107 11 166 51 27 64 40 18 120 35 67 6 86 54 25 45 43 24 8 115 57 89 23 55 39 19 61 5 118 15 17 78 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 1.62 10 -0.57 11 -0.87 12 -0.62 13 -0.98 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.37 24 0.47 3 -0.68 33 0.4 34 0.4 35 0.15 36 0.4 38 0.15 4 -0.68 45 0.42 46 0.42 5 -0.46 6 -0.65 7 -0.65 8 0.05 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 17 1 11 cation 1 11 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 12 24 cation 3 23 25 26 hydrophobe 3 8 10 19 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 10 12 19 21 22 24 rings 26 4 4 0 0 0 0 0 1 3