HEADER Model coordinates for PDB-CCD PYV COMPND PYV AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 S PYV A 1 -54.961 40.290 -22.255 1.00 20.00 S HETATM 2 BR PYV A 1 -60.954 39.897 -24.304 1.00 20.00 BR HETATM 3 C1 PYV A 1 -59.182 40.119 -23.670 1.00 20.00 C HETATM 4 N1 PYV A 1 -54.959 40.839 -20.742 1.00 20.00 N HETATM 5 O1 PYV A 1 -54.159 41.145 -23.072 1.00 20.00 O HETATM 6 C2 PYV A 1 -58.646 41.464 -23.335 1.00 20.00 C HETATM 7 N2 PYV A 1 -57.302 39.743 -18.086 1.00 20.00 N HETATM 8 O2 PYV A 1 -54.458 38.946 -22.292 1.00 20.00 O HETATM 9 C3 PYV A 1 -57.249 41.563 -22.876 1.00 20.00 C HETATM 10 C4 PYV A 1 -56.465 40.314 -22.766 1.00 20.00 C HETATM 11 C5 PYV A 1 -57.054 39.109 -23.102 1.00 20.00 C HETATM 12 C6 PYV A 1 -58.367 39.007 -23.534 1.00 20.00 C HETATM 13 C7 PYV A 1 -56.733 42.810 -22.575 1.00 20.00 C HETATM 14 C8 PYV A 1 -57.536 43.948 -22.705 1.00 20.00 C HETATM 15 C9 PYV A 1 -58.854 43.853 -23.130 1.00 20.00 C HETATM 16 C10 PYV A 1 -59.409 42.616 -23.457 1.00 20.00 C HETATM 17 C11 PYV A 1 -55.327 40.016 -19.605 1.00 20.00 C HETATM 18 C12 PYV A 1 -56.726 40.391 -19.123 1.00 20.00 C HETATM 19 C13 PYV A 1 -58.528 40.050 -17.634 1.00 20.00 C HETATM 20 C14 PYV A 1 -59.269 41.063 -18.224 1.00 20.00 C HETATM 21 C15 PYV A 1 -58.701 41.743 -19.280 1.00 20.00 C HETATM 22 C16 PYV A 1 -57.429 41.415 -19.728 1.00 20.00 C HETATM 23 HN1 PYV A 1 -54.016 41.123 -20.567 1.00 20.00 H HETATM 24 H5 PYV A 1 -56.465 38.207 -23.024 1.00 20.00 H HETATM 25 H6 PYV A 1 -58.766 38.032 -23.772 1.00 20.00 H HETATM 26 H7 PYV A 1 -55.711 42.905 -22.240 1.00 20.00 H HETATM 27 H8 PYV A 1 -57.123 44.918 -22.470 1.00 20.00 H HETATM 28 H9 PYV A 1 -59.456 44.746 -23.208 1.00 20.00 H HETATM 29 H10 PYV A 1 -60.430 42.555 -23.804 1.00 20.00 H HETATM 30 H11 PYV A 1 -55.316 38.957 -19.903 1.00 20.00 H HETATM 31 H11A PYV A 1 -54.606 40.177 -18.790 1.00 20.00 H HETATM 32 H13 PYV A 1 -58.942 39.502 -16.801 1.00 20.00 H HETATM 33 H14 PYV A 1 -60.258 41.311 -17.868 1.00 20.00 H HETATM 34 H15 PYV A 1 -59.250 42.538 -19.763 1.00 20.00 H HETATM 35 H16 PYV A 1 -56.989 41.960 -20.550 1.00 20.00 H CONECT 1 4 5 5 8 8 10 CONECT 2 3 CONECT 3 6 6 12 CONECT 4 17 23 CONECT 6 9 16 CONECT 7 18 18 19 CONECT 9 10 10 13 CONECT 10 11 CONECT 11 12 12 24 CONECT 12 25 CONECT 13 14 14 26 CONECT 14 15 27 CONECT 15 16 16 28 CONECT 16 29 CONECT 17 18 30 31 CONECT 18 22 CONECT 19 20 20 32 CONECT 20 21 33 CONECT 21 22 22 34 CONECT 22 35 END