HEADER Ideal coordinates for PDB-CCD A2O COMPND A2O AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 A2O A 1 -2.657 0.350 0.199 1.00 20.00 C HETATM 2 C2 A2O A 1 -2.275 1.538 -0.411 1.00 20.00 C HETATM 3 C3 A2O A 1 -1.789 -0.292 1.072 1.00 20.00 C HETATM 4 C4 A2O A 1 -0.546 0.251 1.333 1.00 20.00 C HETATM 5 C5 A2O A 1 -0.165 1.439 0.724 1.00 20.00 C HETATM 6 C6 A2O A 1 -4.066 -2.598 0.392 1.00 20.00 C HETATM 7 C7 A2O A 1 -1.034 2.082 -0.149 1.00 20.00 C HETATM 8 C8 A2O A 1 -4.484 -1.196 0.840 1.00 20.00 C HETATM 9 C9 A2O A 1 -3.220 2.232 -1.357 1.00 20.00 C HETATM 10 C10 A2O A 1 4.754 -2.648 -0.751 1.00 20.00 C HETATM 11 C11 A2O A 1 5.988 -2.116 -1.071 1.00 20.00 C HETATM 12 C12 A2O A 1 -4.037 1.189 -2.120 1.00 20.00 C HETATM 13 C13 A2O A 1 -4.609 0.182 -1.159 1.00 20.00 C HETATM 14 C14 A2O A 1 -4.660 -3.636 1.346 1.00 20.00 C HETATM 15 C15 A2O A 1 2.586 0.442 -0.718 1.00 20.00 C HETATM 16 C16 A2O A 1 3.787 -0.460 -0.841 1.00 20.00 C HETATM 17 C17 A2O A 1 5.020 0.072 -1.167 1.00 20.00 C HETATM 18 C18 A2O A 1 3.652 -1.821 -0.638 1.00 20.00 C HETATM 19 C19 A2O A 1 6.122 -0.756 -1.280 1.00 20.00 C HETATM 20 N1 A2O A 1 1.094 1.989 0.989 1.00 20.00 N HETATM 21 N2 A2O A 1 -3.915 -0.201 -0.073 1.00 20.00 N HETATM 22 O1 A2O A 1 2.087 -0.056 1.855 1.00 20.00 O HETATM 23 O2 A2O A 1 -5.703 -0.296 -1.370 1.00 20.00 O HETATM 24 O3 A2O A 1 3.503 1.900 1.320 1.00 20.00 O HETATM 25 S1 A2O A 1 2.436 1.020 0.995 1.00 20.00 S HETATM 26 H1 A2O A 1 -2.085 -1.215 1.546 1.00 20.00 H HETATM 27 H2 A2O A 1 0.129 -0.248 2.012 1.00 20.00 H HETATM 28 H3 A2O A 1 -4.432 -2.780 -0.618 1.00 20.00 H HETATM 29 H4 A2O A 1 -2.979 -2.674 0.404 1.00 20.00 H HETATM 30 H5 A2O A 1 -0.738 3.006 -0.624 1.00 20.00 H HETATM 31 H6 A2O A 1 -5.571 -1.120 0.829 1.00 20.00 H HETATM 32 H7 A2O A 1 -4.118 -1.013 1.850 1.00 20.00 H HETATM 33 H8 A2O A 1 -3.893 2.877 -0.791 1.00 20.00 H HETATM 34 H9 A2O A 1 -2.649 2.834 -2.064 1.00 20.00 H HETATM 35 H10 A2O A 1 4.649 -3.712 -0.593 1.00 20.00 H HETATM 36 H11 A2O A 1 6.849 -2.763 -1.160 1.00 20.00 H HETATM 37 H12 A2O A 1 -4.850 1.683 -2.652 1.00 20.00 H HETATM 38 H13 A2O A 1 -3.393 0.678 -2.837 1.00 20.00 H HETATM 39 H14 A2O A 1 -4.363 -4.635 1.026 1.00 20.00 H HETATM 40 H15 A2O A 1 -4.294 -3.453 2.356 1.00 20.00 H HETATM 41 H16 A2O A 1 -5.747 -3.560 1.334 1.00 20.00 H HETATM 42 H17 A2O A 1 2.706 1.299 -1.381 1.00 20.00 H HETATM 43 H18 A2O A 1 1.688 -0.108 -0.996 1.00 20.00 H HETATM 44 H19 A2O A 1 5.124 1.134 -1.334 1.00 20.00 H HETATM 45 H20 A2O A 1 2.687 -2.237 -0.392 1.00 20.00 H HETATM 46 H21 A2O A 1 7.086 -0.341 -1.535 1.00 20.00 H HETATM 47 H22 A2O A 1 1.180 2.938 1.169 1.00 20.00 H CONECT 1 21 3 3 2 CONECT 2 9 7 7 CONECT 3 4 26 CONECT 4 5 5 27 CONECT 5 7 20 CONECT 6 14 8 28 29 CONECT 7 30 CONECT 8 21 31 32 CONECT 9 12 33 34 CONECT 10 11 11 18 35 CONECT 11 19 36 CONECT 12 13 37 38 CONECT 13 23 23 21 CONECT 14 39 40 41 CONECT 15 16 25 42 43 CONECT 16 17 18 18 CONECT 17 19 19 44 CONECT 18 45 CONECT 19 46 CONECT 20 25 47 CONECT 22 25 25 CONECT 24 25 25 END