HEADER Ideal coordinates for PDB-CCD ACD COMPND ACD AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 ACD A 1 1.652 0.496 -7.475 1.00 20.00 C HETATM 2 C2 ACD A 1 0.399 0.400 -6.643 1.00 20.00 C HETATM 3 C3 ACD A 1 0.480 -0.830 -5.738 1.00 20.00 C HETATM 4 C4 ACD A 1 -0.791 -0.928 -4.894 1.00 20.00 C HETATM 5 C5 ACD A 1 -0.711 -2.140 -4.003 1.00 20.00 C HETATM 6 C6 ACD A 1 -0.907 -2.019 -2.713 1.00 20.00 C HETATM 7 C7 ACD A 1 -1.375 -0.706 -2.142 1.00 20.00 C HETATM 8 C8 ACD A 1 -2.594 -0.935 -1.287 1.00 20.00 C HETATM 9 C9 ACD A 1 -2.621 -0.496 -0.053 1.00 20.00 C HETATM 10 C10 ACD A 1 -1.477 0.329 0.477 1.00 20.00 C HETATM 11 C11 ACD A 1 -2.012 1.613 1.057 1.00 20.00 C HETATM 12 C12 ACD A 1 -1.683 1.969 2.274 1.00 20.00 C HETATM 13 C13 ACD A 1 -0.644 1.185 3.034 1.00 20.00 C HETATM 14 C14 ACD A 1 0.417 2.123 3.546 1.00 20.00 C HETATM 15 C15 ACD A 1 0.745 2.110 4.814 1.00 20.00 C HETATM 16 C16 ACD A 1 0.186 1.049 5.727 1.00 20.00 C HETATM 17 C17 ACD A 1 1.332 0.359 6.469 1.00 20.00 C HETATM 18 C18 ACD A 1 0.765 -0.717 7.395 1.00 20.00 C HETATM 19 C19 ACD A 1 1.911 -1.408 8.137 1.00 20.00 C HETATM 20 C20 ACD A 1 1.343 -2.485 9.063 1.00 20.00 C HETATM 21 O1 ACD A 1 2.521 -0.334 -7.356 1.00 20.00 O HETATM 22 O2 ACD A 1 1.803 1.504 -8.348 1.00 20.00 O HETATM 23 H21 ACD A 1 -0.466 0.311 -7.300 1.00 20.00 H HETATM 24 H22 ACD A 1 0.300 1.295 -6.030 1.00 20.00 H HETATM 25 H31 ACD A 1 1.346 -0.742 -5.082 1.00 20.00 H HETATM 26 H32 ACD A 1 0.579 -1.726 -6.351 1.00 20.00 H HETATM 27 H41 ACD A 1 -1.657 -1.016 -5.551 1.00 20.00 H HETATM 28 H42 ACD A 1 -0.890 -0.032 -4.281 1.00 20.00 H HETATM 29 H5 ACD A 1 -0.492 -3.109 -4.427 1.00 20.00 H HETATM 30 H6 ACD A 1 -0.734 -2.861 -2.059 1.00 20.00 H HETATM 31 H71 ACD A 1 -1.626 -0.024 -2.956 1.00 20.00 H HETATM 32 H72 ACD A 1 -0.582 -0.270 -1.535 1.00 20.00 H HETATM 33 H8 ACD A 1 -3.446 -1.463 -1.690 1.00 20.00 H HETATM 34 H9 ACD A 1 -3.463 -0.725 0.583 1.00 20.00 H HETATM 35 H101 ACD A 1 -0.787 0.557 -0.334 1.00 20.00 H HETATM 36 H102 ACD A 1 -0.955 -0.229 1.252 1.00 20.00 H HETATM 37 H11 ACD A 1 -2.665 2.241 0.469 1.00 20.00 H HETATM 38 H12 ACD A 1 -2.157 2.824 2.734 1.00 20.00 H HETATM 39 H131 ACD A 1 -0.189 0.448 2.371 1.00 20.00 H HETATM 40 H132 ACD A 1 -1.116 0.676 3.874 1.00 20.00 H HETATM 41 H14 ACD A 1 0.907 2.806 2.868 1.00 20.00 H HETATM 42 H15 ACD A 1 1.417 2.860 5.206 1.00 20.00 H HETATM 43 H161 ACD A 1 -0.359 0.314 5.137 1.00 20.00 H HETATM 44 H162 ACD A 1 -0.488 1.510 6.449 1.00 20.00 H HETATM 45 H171 ACD A 1 1.879 1.094 7.059 1.00 20.00 H HETATM 46 H172 ACD A 1 2.007 -0.101 5.747 1.00 20.00 H HETATM 47 H181 ACD A 1 0.218 -1.453 6.805 1.00 20.00 H HETATM 48 H182 ACD A 1 0.090 -0.257 8.117 1.00 20.00 H HETATM 49 H191 ACD A 1 2.457 -0.672 8.727 1.00 20.00 H HETATM 50 H192 ACD A 1 2.585 -1.868 7.415 1.00 20.00 H HETATM 51 H201 ACD A 1 2.160 -2.977 9.592 1.00 20.00 H HETATM 52 H202 ACD A 1 0.668 -2.025 9.785 1.00 20.00 H HETATM 53 H203 ACD A 1 0.797 -3.221 8.473 1.00 20.00 H HETATM 54 HO2 ACD A 1 2.607 1.566 -8.881 1.00 20.00 H CONECT 1 2 21 21 22 CONECT 2 3 23 24 CONECT 3 4 25 26 CONECT 4 5 27 28 CONECT 5 6 6 29 CONECT 6 7 30 CONECT 7 8 31 32 CONECT 8 9 9 33 CONECT 9 10 34 CONECT 10 11 35 36 CONECT 11 12 12 37 CONECT 12 13 38 CONECT 13 14 39 40 CONECT 14 15 15 41 CONECT 15 16 42 CONECT 16 17 43 44 CONECT 17 18 45 46 CONECT 18 19 47 48 CONECT 19 20 49 50 CONECT 20 51 52 53 CONECT 22 54 END