HEADER Model coordinates for PDB-CCD ACD COMPND ACD AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 ACD A 1 -45.266 66.779 -6.119 1.00 20.00 C HETATM 2 C2 ACD A 1 -45.814 68.027 -5.480 1.00 20.00 C HETATM 3 C3 ACD A 1 -45.454 69.290 -6.232 1.00 20.00 C HETATM 4 C4 ACD A 1 -46.345 70.439 -5.798 1.00 20.00 C HETATM 5 C5 ACD A 1 -46.031 71.683 -6.467 1.00 20.00 C HETATM 6 C6 ACD A 1 -47.001 72.342 -7.213 1.00 20.00 C HETATM 7 C7 ACD A 1 -48.343 71.800 -7.335 1.00 20.00 C HETATM 8 C8 ACD A 1 -49.375 72.798 -7.134 1.00 20.00 C HETATM 9 C9 ACD A 1 -50.505 72.826 -7.944 1.00 20.00 C HETATM 10 C10 ACD A 1 -50.689 71.859 -9.016 1.00 20.00 C HETATM 11 C11 ACD A 1 -51.868 72.130 -9.822 1.00 20.00 C HETATM 12 C12 ACD A 1 -52.103 71.452 -11.018 1.00 20.00 C HETATM 13 C13 ACD A 1 -51.180 70.444 -11.509 1.00 20.00 C HETATM 14 C14 ACD A 1 -51.811 69.486 -12.407 1.00 20.00 C HETATM 15 C15 ACD A 1 -51.246 68.229 -12.623 1.00 20.00 C HETATM 16 C16 ACD A 1 -50.013 67.849 -11.960 1.00 20.00 C HETATM 17 C17 ACD A 1 -50.237 67.230 -10.585 1.00 20.00 C HETATM 18 C18 ACD A 1 -48.916 66.936 -9.897 1.00 20.00 C HETATM 19 C19 ACD A 1 -48.122 68.209 -9.648 1.00 20.00 C HETATM 20 C20 ACD A 1 -46.720 67.886 -9.195 1.00 20.00 C HETATM 21 O1 ACD A 1 -44.087 66.764 -6.549 1.00 20.00 O HETATM 22 O2 ACD A 1 -46.024 65.787 -6.208 1.00 20.00 O HETATM 23 H21 ACD A 1 -46.917 67.949 -5.340 1.00 20.00 H HETATM 24 H22 ACD A 1 -45.498 68.097 -4.412 1.00 20.00 H HETATM 25 H31 ACD A 1 -44.372 69.541 -6.126 1.00 20.00 H HETATM 26 H32 ACD A 1 -45.482 69.137 -7.336 1.00 20.00 H HETATM 27 H41 ACD A 1 -47.421 70.178 -5.927 1.00 20.00 H HETATM 28 H42 ACD A 1 -46.319 70.565 -4.690 1.00 20.00 H HETATM 29 H5 ACD A 1 -45.028 72.139 -6.406 1.00 20.00 H HETATM 30 H6 ACD A 1 -46.708 73.285 -7.703 1.00 20.00 H HETATM 31 H71 ACD A 1 -48.475 71.280 -8.312 1.00 20.00 H HETATM 32 H72 ACD A 1 -48.487 70.933 -6.648 1.00 20.00 H HETATM 33 H8 ACD A 1 -49.298 73.559 -6.340 1.00 20.00 H HETATM 34 H9 ACD A 1 -51.251 73.611 -7.737 1.00 20.00 H HETATM 35 H101 ACD A 1 -49.776 71.790 -9.653 1.00 20.00 H HETATM 36 H102 ACD A 1 -50.708 70.818 -8.616 1.00 20.00 H HETATM 37 H11 ACD A 1 -52.614 72.880 -9.513 1.00 20.00 H HETATM 38 H12 ACD A 1 -53.018 71.712 -11.575 1.00 20.00 H HETATM 39 H131 ACD A 1 -50.292 70.917 -11.990 1.00 20.00 H HETATM 40 H132 ACD A 1 -50.672 69.923 -10.663 1.00 20.00 H HETATM 41 H14 ACD A 1 -52.747 69.720 -12.940 1.00 20.00 H HETATM 42 H15 ACD A 1 -51.768 67.542 -13.310 1.00 20.00 H HETATM 43 H161 ACD A 1 -49.407 67.171 -12.606 1.00 20.00 H HETATM 44 H162 ACD A 1 -49.313 68.715 -11.896 1.00 20.00 H HETATM 45 H171 ACD A 1 -50.897 67.866 -9.950 1.00 20.00 H HETATM 46 H172 ACD A 1 -50.880 66.321 -10.643 1.00 20.00 H HETATM 47 H181 ACD A 1 -49.066 66.358 -8.955 1.00 20.00 H HETATM 48 H182 ACD A 1 -48.317 66.186 -10.465 1.00 20.00 H HETATM 49 H191 ACD A 1 -48.123 68.877 -10.540 1.00 20.00 H HETATM 50 H192 ACD A 1 -48.641 68.885 -8.930 1.00 20.00 H HETATM 51 H201 ACD A 1 -46.137 68.819 -9.012 1.00 20.00 H HETATM 52 H202 ACD A 1 -46.718 67.217 -8.302 1.00 20.00 H HETATM 53 H203 ACD A 1 -46.200 67.209 -9.912 1.00 20.00 H HETATM 54 HO2 ACD A 1 -45.678 64.999 -6.611 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