HEADER Ideal coordinates for PDB-CCD A1F COMPND A1F AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 A1F A 1 3.289 -0.367 0.542 1.00 20.00 C HETATM 2 C2 A1F A 1 4.503 0.194 0.902 1.00 20.00 C HETATM 3 C3 A1F A 1 3.219 -1.706 0.208 1.00 20.00 C HETATM 4 C4 A1F A 1 2.044 0.481 0.521 1.00 20.00 C HETATM 5 C5 A1F A 1 5.645 -0.588 0.926 1.00 20.00 C HETATM 6 C6 A1F A 1 5.573 -1.928 0.592 1.00 20.00 C HETATM 7 C7 A1F A 1 4.360 -2.486 0.234 1.00 20.00 C HETATM 8 C8 A1F A 1 -4.453 -2.655 -0.343 1.00 20.00 C HETATM 9 C9 A1F A 1 -4.939 -1.288 -0.830 1.00 20.00 C HETATM 10 C10 A1F A 1 -0.754 1.556 -0.730 1.00 20.00 C HETATM 11 C11 A1F A 1 -1.420 0.866 -1.736 1.00 20.00 C HETATM 12 C12 A1F A 1 -1.313 1.646 0.538 1.00 20.00 C HETATM 13 C13 A1F A 1 -2.530 1.050 0.799 1.00 20.00 C HETATM 14 C14 A1F A 1 -3.196 0.361 -0.206 1.00 20.00 C HETATM 15 C15 A1F A 1 -3.140 1.145 2.173 1.00 20.00 C HETATM 16 C16 A1F A 1 -2.638 0.271 -1.474 1.00 20.00 C HETATM 17 C17 A1F A 1 6.816 -2.779 0.619 1.00 20.00 C HETATM 18 C18 A1F A 1 -4.663 1.214 2.054 1.00 20.00 C HETATM 19 C19 A1F A 1 -5.155 0.131 1.133 1.00 20.00 C HETATM 20 C20 A1F A 1 -4.983 -3.747 -1.275 1.00 20.00 C HETATM 21 F1 A1F A 1 4.573 1.503 1.228 1.00 20.00 F HETATM 22 N1 A1F A 1 -4.432 -0.243 0.062 1.00 20.00 N HETATM 23 N2 A1F A 1 0.483 2.155 -0.994 1.00 20.00 N HETATM 24 O1 A1F A 1 2.885 2.153 -1.381 1.00 20.00 O HETATM 25 O2 A1F A 1 -6.215 -0.412 1.360 1.00 20.00 O HETATM 26 O3 A1F A 1 1.498 0.227 -2.079 1.00 20.00 O HETATM 27 S A1F A 1 1.844 1.221 -1.123 1.00 20.00 S HETATM 28 H1 A1F A 1 2.272 -2.144 -0.072 1.00 20.00 H HETATM 29 H2 A1F A 1 1.177 -0.140 0.748 1.00 20.00 H HETATM 30 H3 A1F A 1 2.130 1.272 1.267 1.00 20.00 H HETATM 31 H4 A1F A 1 6.593 -0.152 1.206 1.00 20.00 H HETATM 32 H5 A1F A 1 4.304 -3.533 -0.027 1.00 20.00 H HETATM 33 H6 A1F A 1 -3.363 -2.674 -0.344 1.00 20.00 H HETATM 34 H7 A1F A 1 -4.818 -2.831 0.668 1.00 20.00 H HETATM 35 H8 A1F A 1 -4.574 -1.112 -1.842 1.00 20.00 H HETATM 36 H9 A1F A 1 -6.029 -1.269 -0.829 1.00 20.00 H HETATM 37 H10 A1F A 1 -0.985 0.796 -2.722 1.00 20.00 H HETATM 38 H11 A1F A 1 -0.795 2.182 1.319 1.00 20.00 H HETATM 39 H12 A1F A 1 -2.861 0.267 2.755 1.00 20.00 H HETATM 40 H13 A1F A 1 -2.773 2.042 2.672 1.00 20.00 H HETATM 41 H14 A1F A 1 -3.155 -0.266 -2.256 1.00 20.00 H HETATM 42 H15 A1F A 1 6.933 -3.220 1.609 1.00 20.00 H HETATM 43 H16 A1F A 1 6.729 -3.572 -0.124 1.00 20.00 H HETATM 44 H17 A1F A 1 7.684 -2.161 0.391 1.00 20.00 H HETATM 45 H18 A1F A 1 -5.109 1.083 3.039 1.00 20.00 H HETATM 46 H19 A1F A 1 -4.950 2.187 1.655 1.00 20.00 H HETATM 47 H20 A1F A 1 -6.073 -3.727 -1.274 1.00 20.00 H HETATM 48 H21 A1F A 1 -4.618 -3.570 -2.286 1.00 20.00 H HETATM 49 H22 A1F A 1 -4.637 -4.720 -0.928 1.00 20.00 H HETATM 50 H23 A1F A 1 0.543 3.117 -1.101 1.00 20.00 H CONECT 1 4 3 2 2 CONECT 2 21 5 CONECT 3 7 7 28 CONECT 4 27 29 30 CONECT 5 6 6 31 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