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-0.0007 0.6534 -0.084 -1.3139 0.8844 1.8866 0.9505 0.2306 2.5159 2.4791 0.4472 -1.239 1.1454 -0.558 -1.7006 -0.036 -0.6682 -2.1365 -0.7584 -1.2472 1.5707 1.2587 1.9411 -0.9045 -0.2389 1.4367 1.2304 -1.6376 2.0894 -1.5212 2.1911 -0.0816 1.0981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FD26E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.3646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 16845300393207893168 11719270 70 18334570261108881393 11796584 16 18059016065090054165 11963148 33 18114735027739726131 12596602 18 17632584842485131809 1361 2 18334858371963714008 13692114 37 18201710808702136778 15183329 4 18340483379927077273 15348495 7 11743545631770067845 15537594 2 18201430398771346711 15721738 202 17274831220178826082 17134984 74 18335697274172227067 19315092 285 18267016163698204760 20028762 73 18200594692514861238 20567600 347 18187085031650753738 20775438 99 18408882936664701339 21133410 62 18263341708462979735 21197605 99 18200314445423562870 21285901 2 17313661560330871333 21304304 249 18260825974223392426 21315763 178 18343865524717028497 21344244 181 17845948372400770486 21521721 280 18341051933705395360 22224240 67 18341044220292206632 22393880 68 18193844743080692956 22956985 138 17826780453187019338 23516275 137 17273444775183233519 239999 70 18272936003090283004 25222932 49 18412538812905210143 27425 322 17169550929442442432 3052486 1 18188777283246519426 404807 78 17605289547898842683 4073 2 18336550512527958625 4340502 62 18343299292786321720 437795 51 17417523734945748656 463206 1 18270116946024957247 54076057 255 12247677222920358616 57359948 33 17386560263953295029 59755656 215 18260826008203289921 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 553.39 17.32 3.6 1.45 41.9 3.27 -0.15 -0.89 -2.11 -3.29 0.86 -0.55 0.6 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1146.179 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 207 174 22 99 96 8 113 213 50 133 51 189 107 143 170 155 46 117 56 199 12 135 100 57 27 178 209 84 124 216 136 66 58 224 29 145 147 75 37 87 158 152 16 181 211 214 2 186 150 98 140 61 105 201 43 223 111 108 3 120 35 83 102 40 5 169 202 171 104 162 141 131 42 219 122 106 34 183 121 180 221 128 68 67 86 17 188 204 187 190 70 24 78 226 166 103 65 218 217 6 95 59 149 144 115 90 15 109 93 137 85 4 164 139 92 23 129 172 77 215 82 157 212 208 30 176 79 101 197 126 80 142 118 153 88 44 47 69 31 114 167 127 205 185 163 97 21 32 45 73 165 196 116 119 9 228 76 148 191 64 36 26 38 130 225 41 81 71 72 11 206 156 54 161 132 173 28 194 55 33 74 63 195 39 53 203 52 48 10 13 125 168 89 123 112 18 193 159 192 94 177 91 19 227 60 179 110 138 25 7 62 210 160 49 20 184 14 154 134 200 175 146 198 182 222 151 220 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 13 0.3 14 0.27 19 0.41 2 -0.65 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 3 -0.65 4 -0.85 5 -0.9 50 0.36 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.36 8 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 acceptor 4 11 15 16 17 hydrophobe 5 4 7 8 9 10 rings 6 20 21 23 24 25 26 rings 6 6 13 18 22 27 28 rings 28 0 0 0 0 0 0 0 1 1