HEADER Ideal coordinates for PDB-CCD A8S COMPND A8S AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 A8S A 1 4.112 -0.535 -0.414 1.00 20.00 C HETATM 2 C2 A8S A 1 3.878 0.591 0.417 1.00 20.00 C HETATM 3 C3 A8S A 1 2.613 0.929 0.756 1.00 20.00 C HETATM 4 C4 A8S A 1 1.480 0.266 0.110 1.00 20.00 C HETATM 5 C5 A8S A 1 0.237 0.511 0.529 1.00 20.00 C HETATM 6 C6 A8S A 1 2.371 1.989 1.800 1.00 20.00 C HETATM 7 C7 A8S A 1 -0.930 -0.172 -0.137 1.00 20.00 C HETATM 8 O7 A8S A 1 -0.445 -1.008 -1.190 1.00 20.00 O HETATM 9 C8 A8S A 1 -1.645 -1.020 0.873 1.00 20.00 C HETATM 10 C9 A8S A 1 -2.966 -1.154 0.904 1.00 20.00 C HETATM 11 C10 A8S A 1 -3.811 -0.454 -0.069 1.00 20.00 C HETATM 12 O10 A8S A 1 -5.015 -0.401 0.070 1.00 20.00 O HETATM 13 C11 A8S A 1 -3.130 0.201 -1.253 1.00 20.00 C HETATM 14 O11 A8S A 1 5.359 -0.796 -0.859 1.00 20.00 O HETATM 15 C12 A8S A 1 -1.860 0.887 -0.727 1.00 20.00 C HETATM 16 O12 A8S A 1 3.191 -1.267 -0.720 1.00 20.00 O HETATM 17 C13 A8S A 1 -0.826 -1.754 1.902 1.00 20.00 C HETATM 18 C14 A8S A 1 -1.153 1.606 -1.877 1.00 20.00 C HETATM 19 C15 A8S A 1 -2.237 1.898 0.358 1.00 20.00 C HETATM 20 H2 A8S A 1 4.709 1.178 0.778 1.00 20.00 H HETATM 21 H4 A8S A 1 1.650 -0.420 -0.706 1.00 20.00 H HETATM 22 H5 A8S A 1 0.067 1.197 1.344 1.00 20.00 H HETATM 23 H6 A8S A 1 2.309 2.965 1.319 1.00 20.00 H HETATM 24 H6A A8S A 1 1.436 1.780 2.320 1.00 20.00 H HETATM 25 H6B A8S A 1 3.193 1.988 2.516 1.00 20.00 H HETATM 26 HO7 A8S A 1 0.163 -1.699 -0.895 1.00 20.00 H HETATM 27 H9 A8S A 1 -3.422 -1.785 1.653 1.00 20.00 H HETATM 28 H11 A8S A 1 -2.864 -0.554 -1.992 1.00 20.00 H HETATM 29 H11A A8S A 1 -3.794 0.940 -1.701 1.00 20.00 H HETATM 30 HO11 A8S A 1 5.420 -1.583 -1.418 1.00 20.00 H HETATM 31 H13 A8S A 1 -0.695 -1.123 2.780 1.00 20.00 H HETATM 32 H13A A8S A 1 -1.339 -2.673 2.187 1.00 20.00 H HETATM 33 H14 A8S A 1 -0.890 0.884 -2.650 1.00 20.00 H HETATM 34 H14A A8S A 1 -1.818 2.362 -2.297 1.00 20.00 H HETATM 35 H14B A8S A 1 -0.248 2.086 -1.504 1.00 20.00 H HETATM 36 H15 A8S A 1 -1.334 2.379 0.736 1.00 20.00 H HETATM 37 H15A A8S A 1 -2.901 2.653 -0.064 1.00 20.00 H HETATM 38 H15B A8S A 1 -2.744 1.384 1.174 1.00 20.00 H HETATM 39 H13B A8S A 1 0.150 -1.999 1.482 1.00 20.00 H CONECT 1 14 16 16 2 CONECT 2 3 3 20 CONECT 3 4 6 CONECT 4 5 5 21 CONECT 5 7 22 CONECT 6 23 24 25 CONECT 7 8 15 9 CONECT 8 26 CONECT 9 17 10 10 CONECT 10 11 27 CONECT 11 13 12 12 CONECT 13 15 28 29 CONECT 14 30 CONECT 15 19 18 CONECT 17 31 32 39 CONECT 18 33 34 35 CONECT 19 36 37 38 END