HEADER Ideal coordinates for PDB-CCD A7S COMPND A7S AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 A7S A 1 3.201 -0.266 0.487 1.00 20.00 C HETATM 2 C2 A7S A 1 4.396 0.306 0.883 1.00 20.00 C HETATM 3 C3 A7S A 1 3.172 -1.578 0.053 1.00 20.00 C HETATM 4 C4 A7S A 1 1.929 0.540 0.533 1.00 20.00 C HETATM 5 C5 A7S A 1 5.563 -0.437 0.846 1.00 20.00 C HETATM 6 C6 A7S A 1 5.534 -1.751 0.412 1.00 20.00 C HETATM 7 C7 A7S A 1 4.338 -2.320 0.016 1.00 20.00 C HETATM 8 C8 A7S A 1 -4.516 -2.653 -0.495 1.00 20.00 C HETATM 9 C9 A7S A 1 -5.034 -1.264 -0.875 1.00 20.00 C HETATM 10 C10 A7S A 1 -0.903 1.648 -0.608 1.00 20.00 C HETATM 11 C11 A7S A 1 -1.567 1.021 -1.654 1.00 20.00 C HETATM 12 C12 A7S A 1 -1.449 1.634 0.669 1.00 20.00 C HETATM 13 C13 A7S A 1 -2.652 0.996 0.898 1.00 20.00 C HETATM 14 C14 A7S A 1 -3.316 0.369 -0.148 1.00 20.00 C HETATM 15 C15 A7S A 1 -3.247 0.978 2.282 1.00 20.00 C HETATM 16 C16 A7S A 1 -2.770 0.384 -1.425 1.00 20.00 C HETATM 17 C17 A7S A 1 6.804 -2.560 0.370 1.00 20.00 C HETATM 18 C18 A7S A 1 -4.773 1.025 2.183 1.00 20.00 C HETATM 19 C19 A7S A 1 -5.254 0.002 1.190 1.00 20.00 C HETATM 20 C20 A7S A 1 -5.036 -3.683 -1.499 1.00 20.00 C HETATM 21 F1 A7S A 1 6.732 0.121 1.233 1.00 20.00 F HETATM 22 N1 A7S A 1 -4.536 -0.277 0.087 1.00 20.00 N HETATM 23 N2 A7S A 1 0.319 2.289 -0.839 1.00 20.00 N HETATM 24 O1 A7S A 1 2.716 2.364 -1.248 1.00 20.00 O HETATM 25 O2 A7S A 1 -6.302 -0.577 1.386 1.00 20.00 O HETATM 26 O3 A7S A 1 1.358 0.467 -2.072 1.00 20.00 O HETATM 27 S A7S A 1 1.696 1.395 -1.050 1.00 20.00 S HETATM 28 H1 A7S A 1 4.418 1.331 1.222 1.00 20.00 H HETATM 29 H2 A7S A 1 2.239 -2.023 -0.256 1.00 20.00 H HETATM 30 H3 A7S A 1 1.084 -0.124 0.715 1.00 20.00 H HETATM 31 H4 A7S A 1 1.993 1.275 1.336 1.00 20.00 H HETATM 32 H5 A7S A 1 4.314 -3.346 -0.322 1.00 20.00 H HETATM 33 H6 A7S A 1 -3.427 -2.650 -0.508 1.00 20.00 H HETATM 34 H7 A7S A 1 -4.867 -2.910 0.505 1.00 20.00 H HETATM 35 H8 A7S A 1 -4.684 -1.007 -1.874 1.00 20.00 H HETATM 36 H9 A7S A 1 -6.124 -1.267 -0.861 1.00 20.00 H HETATM 37 H10 A7S A 1 -1.143 1.032 -2.647 1.00 20.00 H HETATM 38 H11 A7S A 1 -0.933 2.121 1.483 1.00 20.00 H HETATM 39 H12 A7S A 1 -2.945 0.064 2.795 1.00 20.00 H HETATM 40 H13 A7S A 1 -2.892 1.843 2.841 1.00 20.00 H HETATM 41 H14 A7S A 1 -3.286 -0.104 -2.239 1.00 20.00 H HETATM 42 H15 A7S A 1 6.941 -3.070 1.324 1.00 20.00 H HETATM 43 H16 A7S A 1 6.739 -3.298 -0.430 1.00 20.00 H HETATM 44 H17 A7S A 1 7.650 -1.899 0.187 1.00 20.00 H HETATM 45 H18 A7S A 1 -5.205 0.813 3.161 1.00 20.00 H HETATM 46 H19 A7S A 1 -5.083 2.019 1.859 1.00 20.00 H HETATM 47 H20 A7S A 1 -6.126 -3.686 -1.485 1.00 20.00 H HETATM 48 H21 A7S A 1 -4.686 -3.426 -2.498 1.00 20.00 H HETATM 49 H22 A7S A 1 -4.667 -4.673 -1.228 1.00 20.00 H HETATM 50 H23 A7S A 1 0.359 3.258 -0.875 1.00 20.00 H CONECT 1 4 3 2 2 CONECT 2 5 28 CONECT 3 7 7 29 CONECT 4 27 30 31 CONECT 5 6 6 21 CONECT 6 7 17 CONECT 7 32 CONECT 8 9 20 33 34 CONECT 9 22 35 36 CONECT 10 23 12 11 11 CONECT 11 16 37 CONECT 12 13 13 38 CONECT 13 15 14 CONECT 14 16 16 22 CONECT 15 18 39 40 CONECT 16 41 CONECT 17 42 43 44 CONECT 18 19 45 46 CONECT 19 22 25 25 CONECT 20 47 48 49 CONECT 23 27 50 CONECT 24 27 27 CONECT 26 27 27 END