HEADER Ideal coordinates for PDB-CCD A1O COMPND A1O AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 A1O A 1 -2.960 0.286 0.155 1.00 20.00 C HETATM 2 C2 A1O A 1 -2.643 1.448 -0.536 1.00 20.00 C HETATM 3 C3 A1O A 1 -2.072 -0.230 1.089 1.00 20.00 C HETATM 4 C4 A1O A 1 -0.873 0.413 1.330 1.00 20.00 C HETATM 5 C5 A1O A 1 -0.557 1.575 0.639 1.00 20.00 C HETATM 6 C6 A1O A 1 -4.178 -2.727 0.547 1.00 20.00 C HETATM 7 C7 A1O A 1 -1.446 2.091 -0.296 1.00 20.00 C HETATM 8 C8 A1O A 1 -4.696 -1.326 0.880 1.00 20.00 C HETATM 9 C9 A1O A 1 -3.610 2.005 -1.549 1.00 20.00 C HETATM 10 C10 A1O A 1 5.907 -0.334 -1.061 1.00 20.00 C HETATM 11 C11 A1O A 1 5.856 -1.683 -0.764 1.00 20.00 C HETATM 12 C12 A1O A 1 -4.340 0.855 -2.245 1.00 20.00 C HETATM 13 C13 A1O A 1 -4.866 -0.113 -1.220 1.00 20.00 C HETATM 14 C14 A1O A 1 -4.724 -3.729 1.566 1.00 20.00 C HETATM 15 C15 A1O A 1 2.285 0.660 -0.675 1.00 20.00 C HETATM 16 C16 A1O A 1 3.544 -0.167 -0.708 1.00 20.00 C HETATM 17 C17 A1O A 1 3.494 -1.515 -0.405 1.00 20.00 C HETATM 18 C18 A1O A 1 4.751 0.424 -1.031 1.00 20.00 C HETATM 19 C19 A1O A 1 4.650 -2.274 -0.436 1.00 20.00 C HETATM 20 N1 A1O A 1 0.657 2.226 0.883 1.00 20.00 N HETATM 21 N2 A1O A 1 -4.174 -0.367 -0.096 1.00 20.00 N HETATM 22 O1 A1O A 1 1.762 0.322 1.919 1.00 20.00 O HETATM 23 O2 A1O A 1 -5.922 -0.677 -1.413 1.00 20.00 O HETATM 24 O3 A1O A 1 3.059 2.323 1.262 1.00 20.00 O HETATM 25 S1 A1O A 1 2.059 1.351 0.987 1.00 20.00 S HETATM 26 C20 A1O A 1 7.115 -2.510 -0.797 1.00 20.00 C HETATM 27 H1 A1O A 1 -2.318 -1.133 1.627 1.00 20.00 H HETATM 28 H2 A1O A 1 -0.182 0.012 2.056 1.00 20.00 H HETATM 29 H3 A1O A 1 -4.509 -3.008 -0.453 1.00 20.00 H HETATM 30 H4 A1O A 1 -3.089 -2.729 0.583 1.00 20.00 H HETATM 31 H5 A1O A 1 -1.201 2.995 -0.833 1.00 20.00 H HETATM 32 H6 A1O A 1 -5.786 -1.324 0.844 1.00 20.00 H HETATM 33 H7 A1O A 1 -4.366 -1.045 1.879 1.00 20.00 H HETATM 34 H8 A1O A 1 -4.336 2.644 -1.046 1.00 20.00 H HETATM 35 H9 A1O A 1 -3.064 2.589 -2.290 1.00 20.00 H HETATM 36 H10 A1O A 1 6.850 0.128 -1.312 1.00 20.00 H HETATM 37 H11 A1O A 1 -5.171 1.254 -2.827 1.00 20.00 H HETATM 38 H12 A1O A 1 -3.649 0.337 -2.909 1.00 20.00 H HETATM 39 H13 A1O A 1 -4.355 -4.726 1.328 1.00 20.00 H HETATM 40 H14 A1O A 1 -4.393 -3.447 2.565 1.00 20.00 H HETATM 41 H15 A1O A 1 -5.814 -3.726 1.530 1.00 20.00 H HETATM 42 H16 A1O A 1 2.364 1.471 -1.399 1.00 20.00 H HETATM 43 H17 A1O A 1 1.431 0.031 -0.926 1.00 20.00 H HETATM 44 H18 A1O A 1 2.553 -1.975 -0.145 1.00 20.00 H HETATM 45 H19 A1O A 1 4.792 1.479 -1.259 1.00 20.00 H HETATM 46 H20 A1O A 1 4.610 -3.328 -0.205 1.00 20.00 H HETATM 47 H21 A1O A 1 0.677 3.190 0.992 1.00 20.00 H HETATM 48 H22 A1O A 1 7.584 -2.498 0.187 1.00 20.00 H HETATM 49 H23 A1O A 1 6.869 -3.536 -1.069 1.00 20.00 H HETATM 50 H24 A1O A 1 7.804 -2.094 -1.533 1.00 20.00 H CONECT 1 21 3 3 2 CONECT 2 9 7 7 CONECT 3 4 27 CONECT 4 5 5 28 CONECT 5 7 20 CONECT 6 14 8 29 30 CONECT 7 31 CONECT 8 21 32 33 CONECT 9 12 34 35 CONECT 10 11 11 18 36 CONECT 11 26 19 CONECT 12 13 37 38 CONECT 13 23 23 21 CONECT 14 39 40 41 CONECT 15 25 16 42 43 CONECT 16 18 18 17 CONECT 17 19 19 44 CONECT 18 45 CONECT 19 46 CONECT 20 25 47 CONECT 22 25 25 CONECT 24 25 25 CONECT 26 48 49 50 END