71313072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 2 26 2 27 2 1 1 1 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 2 7 11 5 12 12 10 12 13 24 8 9 10 14 15 16 17 18 19 20 21 22 23 25 26 27 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 11 -1 3 1 5 -1 3 10 7 20 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 3.0172 4.3017 -1.5889 -2.6915 -0.4635 -3.8127 1.9751 1.9971 2.5291 0.5796 2.0023 -2.6961 -5.1493 3.0144 1.5295 1.4305 3.5487 1.9044 2.5575 0.4904 2.421 2.0625 0.9678 -3.6886 -5.155 -5.5399 -5.7695 0.7665 0.699 -0.1362 -0.0213 -0.3001 0.1621 -0.616 -0.5729 -1.9505 -0.4281 2.0659 -0.0003 0.332 -0.5384 -1.4798 0.2573 -2.1254 -2.7872 -1.9853 -0.4129 3.0192 2.066 2.0327 0.1613 0.3247 1.2842 -0.4836 -0.6671 0.0838 -0.6632 1.356 0.1555 -0.6648 -0.0277 1.5018 -0.5317 -0.5976 0.0697 0.1289 -0.1437 1.9066 1.9071 1.9323 -0.1697 -0.1982 -1.6274 -1.7007 -0.2688 1.1581 -0.2728 -1.6726 0.9488 -0.5107 -0.5235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044026B000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 20.0779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18411420609505810964 12346645 6 18341613707169593006 12500047 106 17385722530128502955 12932764 1 17603863390779898623 170605 34 18260268585709020742 17834072 33 18341048614243703759 20279233 1 17168148935809538947 20339313 130 18200040534242897926 20606313 2 18410011044094127588 20645476 183 17846211202623443975 20645477 70 18338516335443122111 212847 35 17632015248016550849 23048698 100 18272373040341714795 231179 274 18260544545853031284 23402655 69 18272932713261437277 3060560 45 18272091608557186398 3248919 1 18272652337754266683 522135 26 18343584014599818911 8030462 33 17346883342591942699 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.81 8.56 1.45 1.05 10.28 0.18 -0.34 1.52 0.52 -1.86 0.13 -0.12 -0.14 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 449.864 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 156.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 198 186 154 183 169 108 193 56 229 128 92 206 131 83 150 195 134 98 22 214 185 86 180 44 205 77 177 28 137 125 213 174 121 79 140 228 4 223 200 145 176 225 58 171 191 64 122 218 96 123 37 219 139 207 32 210 106 115 201 94 93 18 192 165 143 104 62 199 109 95 129 88 212 216 51 49 167 202 196 24 182 149 194 168 67 197 101 81 21 181 141 9 148 204 26 153 147 61 126 190 42 157 54 50 146 138 11 142 209 73 20 116 19 5 178 144 215 107 230 43 170 158 152 10 189 127 160 184 75 74 211 161 33 57 173 78 105 76 90 208 17 224 112 133 130 59 187 159 175 226 97 221 114 30 156 8 36 203 68 91 2 84 163 34 188 118 89 120 136 99 29 72 124 217 38 102 71 31 164 227 85 135 87 52 47 162 222 7 25 12 110 46 65 60 220 6 117 15 166 45 70 3 27 66 119 53 151 155 35 69 113 103 39 63 111 100 14 48 41 80 82 172 13 55 16 179 132 23 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 13 1 0.11 10 0.33 11 0.19 12 0.78 13 0.3 2 -0.5 20 0.06 24 0.37 3 -0.09 4 -0.57 5 -0.51 6 -0.73 7 0.25 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 8 9 hydrophobe 13 1 0 1 1 1 0 3 1 2