HEADER Ideal coordinates for PDB-CCD A4K COMPND A4K AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 A4K A 1 1.931 2.421 -0.107 1.00 20.00 C HETATM 2 C2 A4K A 1 2.793 1.301 -0.227 1.00 20.00 C HETATM 3 C4 A4K A 1 0.923 -0.140 0.269 1.00 20.00 C HETATM 4 C5 A4K A 1 -0.212 -0.297 0.526 1.00 20.00 C HETATM 5 C6 A4K A 1 3.222 -1.139 -0.174 1.00 20.00 C HETATM 6 C8 A4K A 1 -2.313 0.843 0.916 1.00 20.00 C HETATM 7 C9 A4K A 1 -3.018 1.351 -0.087 1.00 20.00 C HETATM 8 C10 A4K A 1 -3.178 0.606 -1.340 1.00 20.00 C HETATM 9 C11 A4K A 1 -2.311 -0.618 -1.549 1.00 20.00 C HETATM 10 C12 A4K A 1 -2.272 -1.383 -0.218 1.00 20.00 C HETATM 11 C13 A4K A 1 -2.193 1.644 2.187 1.00 20.00 C HETATM 12 C14 A4K A 1 -3.696 -1.747 0.205 1.00 20.00 C HETATM 13 C15 A4K A 1 -1.443 -2.658 -0.384 1.00 20.00 C HETATM 14 O11 A4K A 1 0.757 2.259 0.165 1.00 20.00 O HETATM 15 O12 A4K A 1 2.416 3.667 -0.288 1.00 20.00 O HETATM 16 C3 A4K A 1 2.307 0.052 -0.046 1.00 20.00 C HETATM 17 F20 A4K A 1 4.515 -0.702 -0.483 1.00 20.00 F HETATM 18 F21 A4K A 1 3.244 -1.842 1.036 1.00 20.00 F HETATM 19 F22 A4K A 1 2.757 -1.977 -1.192 1.00 20.00 F HETATM 20 C7 A4K A 1 -1.634 -0.493 0.849 1.00 20.00 C HETATM 21 O7 A4K A 1 -1.740 -1.137 2.120 1.00 20.00 O HETATM 22 O10 A4K A 1 -3.980 0.957 -2.180 1.00 20.00 O HETATM 23 H1 A4K A 1 3.836 1.446 -0.464 1.00 20.00 H HETATM 24 H2 A4K A 1 -3.477 2.322 0.021 1.00 20.00 H HETATM 25 H3 A4K A 1 -2.741 -1.249 -2.326 1.00 20.00 H HETATM 26 H4 A4K A 1 -1.303 -0.314 -1.831 1.00 20.00 H HETATM 27 H5 A4K A 1 -1.315 2.287 2.130 1.00 20.00 H HETATM 28 H6 A4K A 1 -3.085 2.258 2.315 1.00 20.00 H HETATM 29 H7 A4K A 1 -2.094 0.967 3.036 1.00 20.00 H HETATM 30 H8 A4K A 1 -4.153 -2.375 -0.561 1.00 20.00 H HETATM 31 H9 A4K A 1 -3.668 -2.290 1.150 1.00 20.00 H HETATM 32 H10 A4K A 1 -4.284 -0.837 0.326 1.00 20.00 H HETATM 33 H11 A4K A 1 -0.427 -2.395 -0.681 1.00 20.00 H HETATM 34 H12 A4K A 1 -1.416 -3.199 0.562 1.00 20.00 H HETATM 35 H13 A4K A 1 -1.894 -3.287 -1.150 1.00 20.00 H HETATM 36 H14 A4K A 1 1.755 4.365 -0.186 1.00 20.00 H HETATM 37 H15 A4K A 1 -1.334 -0.644 2.846 1.00 20.00 H CONECT 1 14 14 2 15 CONECT 2 16 16 23 CONECT 3 4 4 4 16 CONECT 4 20 CONECT 5 18 16 19 17 CONECT 6 7 7 11 20 CONECT 7 8 24 CONECT 8 22 22 9 CONECT 9 10 25 26 CONECT 10 12 20 13 CONECT 11 27 28 29 CONECT 12 30 31 32 CONECT 13 33 34 35 CONECT 15 36 CONECT 20 21 CONECT 21 37 END