HEADER Ideal coordinates for PDB-CCD A2V COMPND A2V AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 A2V A 1 3.010 0.056 0.518 1.00 20.00 C HETATM 2 C2 A2V A 1 4.174 0.699 0.897 1.00 20.00 C HETATM 3 C3 A2V A 1 3.046 -1.271 0.135 1.00 20.00 C HETATM 4 C4 A2V A 1 1.701 0.802 0.530 1.00 20.00 C HETATM 5 C5 A2V A 1 5.377 0.013 0.892 1.00 20.00 C HETATM 6 C6 A2V A 1 5.414 -1.316 0.508 1.00 20.00 C HETATM 7 C7 A2V A 1 4.247 -1.959 0.130 1.00 20.00 C HETATM 8 C8 A2V A 1 -4.580 -2.731 -0.396 1.00 20.00 C HETATM 9 C9 A2V A 1 -5.162 -1.385 -0.830 1.00 20.00 C HETATM 10 C10 A2V A 1 -1.175 1.729 -0.662 1.00 20.00 C HETATM 11 C11 A2V A 1 -1.803 1.032 -1.686 1.00 20.00 C HETATM 12 C12 A2V A 1 -1.726 1.737 0.613 1.00 20.00 C HETATM 13 C13 A2V A 1 -2.899 1.052 0.862 1.00 20.00 C HETATM 14 C14 A2V A 1 -3.527 0.355 -0.162 1.00 20.00 C HETATM 15 C15 A2V A 1 -3.499 1.058 2.243 1.00 20.00 C HETATM 16 C16 A2V A 1 -2.976 0.347 -1.436 1.00 20.00 C HETATM 17 C17 A2V A 1 6.722 -2.063 0.503 1.00 20.00 C HETATM 18 C18 A2V A 1 -5.024 1.030 2.138 1.00 20.00 C HETATM 19 C19 A2V A 1 -5.452 -0.052 1.184 1.00 20.00 C HETATM 20 C20 A2V A 1 -5.046 -3.823 -1.361 1.00 20.00 C HETATM 21 F1 A2V A 1 6.514 0.642 1.261 1.00 20.00 F HETATM 22 F2 A2V A 1 4.282 -3.257 -0.244 1.00 20.00 F HETATM 23 N1 A2V A 1 -4.716 -0.339 0.094 1.00 20.00 N HETATM 24 N2 A2V A 1 0.016 2.418 -0.913 1.00 20.00 N HETATM 25 O1 A2V A 1 2.409 2.592 -1.318 1.00 20.00 O HETATM 26 O2 A2V A 1 -6.472 -0.673 1.399 1.00 20.00 O HETATM 27 O3 A2V A 1 1.147 0.602 -2.073 1.00 20.00 O HETATM 28 S A2V A 1 1.436 1.583 -1.086 1.00 20.00 S HETATM 29 H1 A2V A 1 4.145 1.736 1.196 1.00 20.00 H HETATM 30 H2 A2V A 1 2.136 -1.772 -0.160 1.00 20.00 H HETATM 31 H3 A2V A 1 0.887 0.105 0.734 1.00 20.00 H HETATM 32 H4 A2V A 1 1.725 1.569 1.304 1.00 20.00 H HETATM 33 H5 A2V A 1 -3.492 -2.678 -0.406 1.00 20.00 H HETATM 34 H6 A2V A 1 -4.923 -2.967 0.612 1.00 20.00 H HETATM 35 H7 A2V A 1 -4.819 -1.149 -1.838 1.00 20.00 H HETATM 36 H8 A2V A 1 -6.250 -1.439 -0.820 1.00 20.00 H HETATM 37 H9 A2V A 1 -1.375 1.026 -2.677 1.00 20.00 H HETATM 38 H10 A2V A 1 -1.238 2.279 1.409 1.00 20.00 H HETATM 39 H11 A2V A 1 -3.157 0.181 2.792 1.00 20.00 H HETATM 40 H12 A2V A 1 -3.188 1.960 2.771 1.00 20.00 H HETATM 41 H13 A2V A 1 -3.464 -0.196 -2.232 1.00 20.00 H HETATM 42 H14 A2V A 1 6.879 -2.529 1.476 1.00 20.00 H HETATM 43 H15 A2V A 1 6.698 -2.833 -0.269 1.00 20.00 H HETATM 44 H16 A2V A 1 7.537 -1.369 0.298 1.00 20.00 H HETATM 45 H17 A2V A 1 -5.451 0.834 3.122 1.00 20.00 H HETATM 46 H18 A2V A 1 -5.380 1.994 1.776 1.00 20.00 H HETATM 47 H19 A2V A 1 -6.134 -3.877 -1.351 1.00 20.00 H HETATM 48 H20 A2V A 1 -4.703 -3.588 -2.369 1.00 20.00 H HETATM 49 H21 A2V A 1 -4.631 -4.783 -1.052 1.00 20.00 H HETATM 50 H22 A2V A 1 0.010 3.386 -0.987 1.00 20.00 H CONECT 1 4 3 2 2 CONECT 2 5 29 CONECT 3 7 7 30 CONECT 4 28 31 32 CONECT 5 6 6 21 CONECT 6 7 17 CONECT 7 22 CONECT 8 9 20 33 34 CONECT 9 23 35 36 CONECT 10 24 12 11 11 CONECT 11 16 37 CONECT 12 13 13 38 CONECT 13 15 14 CONECT 14 16 16 23 CONECT 15 18 39 40 CONECT 16 41 CONECT 17 42 43 44 CONECT 18 19 45 46 CONECT 19 23 26 26 CONECT 20 47 48 49 CONECT 24 28 50 CONECT 25 28 28 CONECT 27 28 28 END