HEADER Ideal coordinates for PDB-CCD AF0 COMPND AF0 AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 AF0 A 1 2.772 0.043 0.446 1.00 20.00 C HETATM 2 C2 AF0 A 1 2.794 -1.310 0.157 1.00 20.00 C HETATM 3 C3 AF0 A 1 3.946 0.702 0.764 1.00 20.00 C HETATM 4 C4 AF0 A 1 1.469 0.800 0.409 1.00 20.00 C HETATM 5 C5 AF0 A 1 3.993 -2.005 0.186 1.00 20.00 C HETATM 6 C6 AF0 A 1 5.168 -1.346 0.504 1.00 20.00 C HETATM 7 C7 AF0 A 1 5.145 0.007 0.793 1.00 20.00 C HETATM 8 C8 AF0 A 1 -4.880 -2.685 -0.163 1.00 20.00 C HETATM 9 C9 AF0 A 1 -5.444 -1.367 -0.698 1.00 20.00 C HETATM 10 C10 AF0 A 1 -1.405 1.680 -0.822 1.00 20.00 C HETATM 11 C11 AF0 A 1 -2.057 0.914 -1.780 1.00 20.00 C HETATM 12 C12 AF0 A 1 -1.940 1.799 0.454 1.00 20.00 C HETATM 13 C13 AF0 A 1 -3.120 1.157 0.770 1.00 20.00 C HETATM 14 C14 AF0 A 1 -3.773 0.391 -0.188 1.00 20.00 C HETATM 15 C15 AF0 A 1 -3.704 1.283 2.153 1.00 20.00 C HETATM 16 C16 AF0 A 1 -3.237 0.272 -1.464 1.00 20.00 C HETATM 17 C17 AF0 A 1 6.471 -2.102 0.537 1.00 20.00 C HETATM 18 C18 AF0 A 1 -5.231 1.273 2.067 1.00 20.00 C HETATM 19 C19 AF0 A 1 -5.688 0.126 1.206 1.00 20.00 C HETATM 20 C20 AF0 A 1 -5.375 -3.842 -1.033 1.00 20.00 C HETATM 21 F1 AF0 A 1 4.015 -3.327 -0.095 1.00 20.00 F HETATM 22 F2 AF0 A 1 1.647 -1.953 -0.153 1.00 20.00 F HETATM 23 F3 AF0 A 1 3.924 2.023 1.046 1.00 20.00 F HETATM 24 F4 AF0 A 1 6.292 0.651 1.102 1.00 20.00 F HETATM 25 N1 AF0 A 1 -4.970 -0.259 0.135 1.00 20.00 N HETATM 26 N2 AF0 A 1 -0.205 2.326 -1.140 1.00 20.00 N HETATM 27 O1 AF0 A 1 2.185 2.424 -1.583 1.00 20.00 O HETATM 28 O2 AF0 A 1 -6.715 -0.457 1.481 1.00 20.00 O HETATM 29 O3 AF0 A 1 0.881 0.403 -2.163 1.00 20.00 O HETATM 30 S AF0 A 1 1.198 1.455 -1.261 1.00 20.00 S HETATM 31 H1 AF0 A 1 0.651 0.130 0.674 1.00 20.00 H HETATM 32 H2 AF0 A 1 1.508 1.625 1.120 1.00 20.00 H HETATM 33 H3 AF0 A 1 -3.791 -2.651 -0.189 1.00 20.00 H HETATM 34 H4 AF0 A 1 -5.214 -2.834 0.863 1.00 20.00 H HETATM 35 H5 AF0 A 1 -5.110 -1.219 -1.724 1.00 20.00 H HETATM 36 H6 AF0 A 1 -6.534 -1.401 -0.672 1.00 20.00 H HETATM 37 H7 AF0 A 1 -1.641 0.821 -2.772 1.00 20.00 H HETATM 38 H8 AF0 A 1 -1.433 2.394 1.199 1.00 20.00 H HETATM 39 H9 AF0 A 1 -3.369 0.447 2.766 1.00 20.00 H HETATM 40 H10 AF0 A 1 -3.372 2.219 2.603 1.00 20.00 H HETATM 41 H11 AF0 A 1 -3.744 -0.324 -2.208 1.00 20.00 H HETATM 42 H12 AF0 A 1 6.934 -2.070 -0.450 1.00 20.00 H HETATM 43 H13 AF0 A 1 7.139 -1.645 1.266 1.00 20.00 H HETATM 44 H14 AF0 A 1 6.283 -3.139 0.816 1.00 20.00 H HETATM 45 H15 AF0 A 1 -5.649 1.164 3.068 1.00 20.00 H HETATM 46 H16 AF0 A 1 -5.575 2.212 1.632 1.00 20.00 H HETATM 47 H17 AF0 A 1 -6.465 -3.876 -1.007 1.00 20.00 H HETATM 48 H18 AF0 A 1 -5.041 -3.694 -2.060 1.00 20.00 H HETATM 49 H19 AF0 A 1 -4.973 -4.781 -0.652 1.00 20.00 H HETATM 50 H20 AF0 A 1 -0.196 3.284 -1.291 1.00 20.00 H CONECT 1 4 3 2 2 CONECT 2 22 5 CONECT 3 23 7 7 CONECT 4 30 31 32 CONECT 5 6 6 21 CONECT 6 7 17 CONECT 7 24 CONECT 8 9 20 33 34 CONECT 9 25 35 36 CONECT 10 26 12 11 11 CONECT 11 16 37 CONECT 12 13 13 38 CONECT 13 15 14 CONECT 14 16 16 25 CONECT 15 18 39 40 CONECT 16 41 CONECT 17 42 43 44 CONECT 18 19 45 46 CONECT 19 25 28 28 CONECT 20 47 48 49 CONECT 26 30 50 CONECT 27 30 30 CONECT 29 30 30 END