HEADER Ideal coordinates for PDB-CCD DSM COMPND DSM AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C18 DSM A 1 5.854 -0.833 -0.410 1.00 20.00 C HETATM 2 N2 DSM A 1 4.463 -0.609 -0.824 1.00 20.00 N HETATM 3 C17 DSM A 1 3.560 -0.618 0.335 1.00 20.00 C HETATM 4 C16 DSM A 1 2.123 -0.383 -0.135 1.00 20.00 C HETATM 5 C15 DSM A 1 1.184 -0.391 1.072 1.00 20.00 C HETATM 6 N1 DSM A 1 -0.175 -0.059 0.636 1.00 20.00 N HETATM 7 C14 DSM A 1 -1.054 -1.100 0.363 1.00 20.00 C HETATM 8 C1 DSM A 1 -1.073 -2.142 1.299 1.00 20.00 C HETATM 9 C2 DSM A 1 -1.924 -3.212 1.149 1.00 20.00 C HETATM 10 C3 DSM A 1 -2.773 -3.254 0.058 1.00 20.00 C HETATM 11 C4 DSM A 1 -2.749 -2.237 -0.868 1.00 20.00 C HETATM 12 C13 DSM A 1 -1.879 -1.151 -0.737 1.00 20.00 C HETATM 13 C5 DSM A 1 -1.940 -0.164 -1.876 1.00 20.00 C HETATM 14 C6 DSM A 1 -0.796 0.819 -1.913 1.00 20.00 C HETATM 15 C12 DSM A 1 -0.811 1.751 -0.739 1.00 20.00 C HETATM 16 C11 DSM A 1 -0.522 1.284 0.520 1.00 20.00 C HETATM 17 C7 DSM A 1 -1.125 3.089 -0.920 1.00 20.00 C HETATM 18 C8 DSM A 1 -1.159 3.936 0.173 1.00 20.00 C HETATM 19 C9 DSM A 1 -0.886 3.456 1.441 1.00 20.00 C HETATM 20 C10 DSM A 1 -0.567 2.119 1.628 1.00 20.00 C HETATM 21 H181 DSM A 1 6.501 -0.822 -1.287 1.00 20.00 H HETATM 22 H182 DSM A 1 6.160 -0.043 0.277 1.00 20.00 H HETATM 23 H183 DSM A 1 5.934 -1.799 0.089 1.00 20.00 H HETATM 24 HN2 DSM A 1 4.374 0.250 -1.345 1.00 20.00 H HETATM 25 H171 DSM A 1 3.624 -1.582 0.839 1.00 20.00 H HETATM 26 H172 DSM A 1 3.850 0.173 1.027 1.00 20.00 H HETATM 27 H161 DSM A 1 2.059 0.582 -0.639 1.00 20.00 H HETATM 28 H162 DSM A 1 1.834 -1.174 -0.827 1.00 20.00 H HETATM 29 H151 DSM A 1 1.187 -1.382 1.528 1.00 20.00 H HETATM 30 H152 DSM A 1 1.522 0.345 1.801 1.00 20.00 H HETATM 31 H1 DSM A 1 -0.410 -2.104 2.151 1.00 20.00 H HETATM 32 H2 DSM A 1 -1.929 -4.011 1.875 1.00 20.00 H HETATM 33 H3 DSM A 1 -3.454 -4.083 -0.067 1.00 20.00 H HETATM 34 H4 DSM A 1 -3.417 -2.279 -1.716 1.00 20.00 H HETATM 35 H51 DSM A 1 -1.949 -0.719 -2.814 1.00 20.00 H HETATM 36 H52 DSM A 1 -2.873 0.394 -1.800 1.00 20.00 H HETATM 37 H61 DSM A 1 0.144 0.267 -1.914 1.00 20.00 H HETATM 38 H62 DSM A 1 -0.862 1.404 -2.830 1.00 20.00 H HETATM 39 H7 DSM A 1 -1.341 3.468 -1.908 1.00 20.00 H HETATM 40 H8 DSM A 1 -1.401 4.979 0.035 1.00 20.00 H HETATM 41 H9 DSM A 1 -0.924 4.122 2.290 1.00 20.00 H HETATM 42 H10 DSM A 1 -0.352 1.732 2.614 1.00 20.00 H CONECT 1 2 21 22 23 CONECT 2 3 24 CONECT 3 4 25 26 CONECT 4 5 27 28 CONECT 5 6 29 30 CONECT 6 16 7 CONECT 7 8 12 12 CONECT 8 9 9 31 CONECT 9 10 32 CONECT 10 11 11 33 CONECT 11 12 34 CONECT 12 13 CONECT 13 14 35 36 CONECT 14 15 37 38 CONECT 15 16 16 17 CONECT 16 20 CONECT 17 18 18 39 CONECT 18 19 40 CONECT 19 20 20 41 CONECT 20 42 END