HEADER Ideal coordinates for PDB-CCD PEE COMPND PEE AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C27 PEE A 1 8.976 -9.199 -1.693 1.00 20.00 C HETATM 2 C26 PEE A 1 8.883 -7.894 -0.908 1.00 20.00 C HETATM 3 C25 PEE A 1 9.570 -6.747 -1.658 1.00 20.00 C HETATM 4 C24 PEE A 1 9.474 -5.437 -0.867 1.00 20.00 C HETATM 5 C23 PEE A 1 10.160 -4.289 -1.616 1.00 20.00 C HETATM 6 C22 PEE A 1 10.063 -2.979 -0.825 1.00 20.00 C HETATM 7 C21 PEE A 1 10.748 -1.831 -1.575 1.00 20.00 C HETATM 8 C20 PEE A 1 10.654 -0.523 -0.781 1.00 20.00 C HETATM 9 C19 PEE A 1 11.303 0.609 -1.537 1.00 20.00 C HETATM 10 C18 PEE A 1 10.681 1.368 -2.459 1.00 20.00 C HETATM 11 C17 PEE A 1 9.219 1.259 -2.811 1.00 20.00 C HETATM 12 C16 PEE A 1 8.369 2.122 -1.871 1.00 20.00 C HETATM 13 C15 PEE A 1 6.878 1.992 -2.205 1.00 20.00 C HETATM 14 C14 PEE A 1 6.026 2.857 -1.268 1.00 20.00 C HETATM 15 C13 PEE A 1 4.535 2.723 -1.599 1.00 20.00 C HETATM 16 C12 PEE A 1 3.684 3.586 -0.661 1.00 20.00 C HETATM 17 C11 PEE A 1 2.195 3.450 -0.990 1.00 20.00 C HETATM 18 C10 PEE A 1 1.376 4.287 -0.059 1.00 20.00 C HETATM 19 O4 PEE A 1 1.033 5.451 -0.401 1.00 20.00 O HETATM 20 O2 PEE A 1 1.045 3.782 1.203 1.00 20.00 O HETATM 21 C2 PEE A 1 0.235 4.485 2.147 1.00 20.00 C HETATM 22 C1 PEE A 1 -1.239 4.481 1.703 1.00 20.00 C HETATM 23 O3P PEE A 1 -1.633 3.168 1.375 1.00 20.00 O HETATM 24 P PEE A 1 -3.278 3.182 0.926 1.00 20.00 P HETATM 25 O2P PEE A 1 -4.224 3.727 2.222 1.00 20.00 O HETATM 26 O1P PEE A 1 -3.477 4.096 -0.263 1.00 20.00 O HETATM 27 O4P PEE A 1 -3.721 1.592 0.497 1.00 20.00 O HETATM 28 C4 PEE A 1 -5.118 1.544 0.322 1.00 20.00 C HETATM 29 C5 PEE A 1 -5.515 0.176 -0.228 1.00 20.00 C HETATM 30 N PEE A 1 -5.177 -0.878 0.724 1.00 20.00 N HETATM 31 C3 PEE A 1 0.411 3.848 3.531 1.00 20.00 C HETATM 32 O3 PEE A 1 -0.044 2.499 3.514 1.00 20.00 O HETATM 33 C30 PEE A 1 -0.107 1.704 4.661 1.00 20.00 C HETATM 34 O5 PEE A 1 0.387 2.101 5.751 1.00 20.00 O HETATM 35 C31 PEE A 1 -0.830 0.396 4.597 1.00 20.00 C HETATM 36 C32 PEE A 1 -2.335 0.643 4.459 1.00 20.00 C HETATM 37 C33 PEE A 1 -3.113 -0.670 4.339 1.00 20.00 C HETATM 38 C34 PEE A 1 -4.617 -0.395 4.218 1.00 20.00 C HETATM 39 C35 PEE A 1 -5.406 -1.694 4.017 1.00 20.00 C HETATM 40 C36 PEE A 1 -6.904 -1.404 3.862 1.00 20.00 C HETATM 41 C37 PEE A 1 -7.676 -2.673 3.486 1.00 20.00 C HETATM 42 C38 PEE A 1 -9.156 -2.399 3.406 1.00 20.00 C HETATM 43 C39 PEE A 1 -9.789 -1.911 2.322 1.00 20.00 C HETATM 44 C40 PEE A 1 -9.132 -1.640 0.992 1.00 20.00 C HETATM 45 C41 PEE A 1 -9.145 -2.895 0.113 1.00 20.00 C HETATM 46 C42 PEE A 1 -8.515 -2.613 -1.256 1.00 20.00 C HETATM 47 C43 PEE A 1 -8.514 -3.870 -2.133 1.00 20.00 C HETATM 48 C44 PEE A 1 -7.873 -3.587 -3.497 1.00 20.00 C HETATM 49 C45 PEE A 1 -7.869 -4.844 -4.375 1.00 20.00 C HETATM 50 C46 PEE A 1 -7.228 -4.561 -5.738 1.00 20.00 C HETATM 51 C47 PEE A 1 -7.221 -5.810 -6.614 1.00 20.00 C HETATM 52 H7 PEE A 1 8.471 -10.010 -1.126 1.00 20.00 H HETATM 53 H8 PEE A 1 8.478 -9.093 -2.680 1.00 20.00 H HETATM 54 H82 PEE A 1 10.039 -9.482 -1.846 1.00 20.00 H HETATM 55 H5 PEE A 1 7.811 -7.648 -0.746 1.00 20.00 H HETATM 56 H6 PEE A 1 9.365 -8.035 0.084 1.00 20.00 H HETATM 57 H12 PEE A 1 10.641 -7.002 -1.819 1.00 20.00 H HETATM 58 H4 PEE A 1 9.085 -6.614 -2.650 1.00 20.00 H HETATM 59 H10 PEE A 1 8.403 -5.182 -0.705 1.00 20.00 H HETATM 60 H11 PEE A 1 9.959 -5.570 0.126 1.00 20.00 H HETATM 61 H83 PEE A 1 11.231 -4.543 -1.777 1.00 20.00 H HETATM 62 H9 PEE A 1 9.675 -4.156 -2.609 1.00 20.00 H HETATM 63 H2 PEE A 1 8.992 -2.726 -0.664 1.00 20.00 H HETATM 64 H3 PEE A 1 10.549 -3.112 0.167 1.00 20.00 H HETATM 65 H14 PEE A 1 11.819 -2.083 -1.738 1.00 20.00 H HETATM 66 H1 PEE A 1 10.266 -1.704 -2.569 1.00 20.00 H HETATM 67 H16 PEE A 1 9.597 -0.287 -0.538 1.00 20.00 H HETATM 68 H13 PEE A 1 11.192 -0.649 0.183 1.00 20.00 H HETATM 69 H18 PEE A 1 12.355 0.799 -1.345 1.00 20.00 H HETATM 70 H20 PEE A 1 11.260 2.136 -2.963 1.00 20.00 H HETATM 71 H22 PEE A 1 9.085 1.624 -3.852 1.00 20.00 H HETATM 72 H19 PEE A 1 8.880 0.203 -2.787 1.00 20.00 H HETATM 73 H21 PEE A 1 8.537 1.810 -0.818 1.00 20.00 H HETATM 74 H28 PEE A 1 8.678 3.186 -1.973 1.00 20.00 H HETATM 75 H23 PEE A 1 6.707 2.310 -3.257 1.00 20.00 H HETATM 76 H24 PEE A 1 6.571 0.927 -2.103 1.00 20.00 H HETATM 77 H25 PEE A 1 6.199 2.539 -0.216 1.00 20.00 H HETATM 78 H26 PEE A 1 6.332 3.921 -1.370 1.00 20.00 H HETATM 79 H17 PEE A 1 4.362 3.043 -2.651 1.00 20.00 H HETATM 80 H27 PEE A 1 4.230 1.658 -1.498 1.00 20.00 H HETATM 81 H15 PEE A 1 3.858 3.267 0.391 1.00 20.00 H HETATM 82 H29 PEE A 1 3.987 4.652 -0.762 1.00 20.00 H HETATM 83 H30 PEE A 1 2.008 3.769 -2.039 1.00 20.00 H HETATM 84 H31 PEE A 1 1.881 2.388 -0.888 1.00 20.00 H HETATM 85 H32 PEE A 1 0.585 5.539 2.221 1.00 20.00 H HETATM 86 H33 PEE A 1 -1.864 4.895 2.528 1.00 20.00 H HETATM 87 H34 PEE A 1 -1.336 5.146 0.817 1.00 20.00 H HETATM 88 H35 PEE A 1 -4.032 3.095 2.960 1.00 20.00 H HETATM 89 H36 PEE A 1 -5.639 1.701 1.294 1.00 20.00 H HETATM 90 H37 PEE A 1 -5.459 2.312 -0.409 1.00 20.00 H HETATM 91 H38 PEE A 1 -6.612 0.169 -0.409 1.00 20.00 H HETATM 92 H39 PEE A 1 -5.001 -0.006 -1.198 1.00 20.00 H HETATM 93 H40 PEE A 1 -5.562 -1.778 0.357 1.00 20.00 H HETATM 94 H41 PEE A 1 -4.137 -0.989 0.741 1.00 20.00 H HETATM 95 H43 PEE A 1 1.486 3.873 3.815 1.00 20.00 H HETATM 96 H44 PEE A 1 -0.166 4.429 4.283 1.00 20.00 H HETATM 97 H45 PEE A 1 -0.459 -0.176 3.720 1.00 20.00 H HETATM 98 H46 PEE A 1 -0.625 -0.197 5.516 1.00 20.00 H HETATM 99 H47 PEE A 1 -2.696 1.209 5.347 1.00 20.00 H HETATM 100 H48 PEE A 1 -2.521 1.256 3.550 1.00 20.00 H HETATM 101 H49 PEE A 1 -2.763 -1.221 3.439 1.00 20.00 H HETATM 102 H50 PEE A 1 -2.925 -1.299 5.238 1.00 20.00 H HETATM 103 H51 PEE A 1 -4.975 0.114 5.139 1.00 20.00 H HETATM 104 H52 PEE A 1 -4.795 0.280 3.352 1.00 20.00 H HETATM 105 H53 PEE A 1 -5.031 -2.214 3.108 1.00 20.00 H HETATM 106 H54 PEE A 1 -5.249 -2.363 4.891 1.00 20.00 H HETATM 107 H55 PEE A 1 -7.297 -1.003 4.823 1.00 20.00 H HETATM 108 H56 PEE A 1 -7.053 -0.630 3.079 1.00 20.00 H HETATM 109 H57 PEE A 1 -7.297 -3.092 2.530 1.00 20.00 H HETATM 110 H58 PEE A 1 -7.509 -3.441 4.272 1.00 20.00 H HETATM 111 H59 PEE A 1 -9.747 -2.589 4.298 1.00 20.00 H HETATM 112 H60 PEE A 1 -10.858 -1.734 2.394 1.00 20.00 H HETATM 113 H81 PEE A 1 -9.705 -0.836 0.482 1.00 20.00 H HETATM 114 H61 PEE A 1 -8.096 -1.271 1.124 1.00 20.00 H HETATM 115 H80 PEE A 1 -8.581 -3.710 0.616 1.00 20.00 H HETATM 116 H62 PEE A 1 -10.196 -3.232 -0.029 1.00 20.00 H HETATM 117 H63 PEE A 1 -9.088 -1.808 -1.766 1.00 20.00 H HETATM 118 H64 PEE A 1 -7.469 -2.264 -1.116 1.00 20.00 H HETATM 119 H65 PEE A 1 -7.944 -4.676 -1.620 1.00 20.00 H HETATM 120 H66 PEE A 1 -9.560 -4.216 -2.282 1.00 20.00 H HETATM 121 H67 PEE A 1 -8.443 -2.782 -4.011 1.00 20.00 H HETATM 122 H68 PEE A 1 -6.827 -3.239 -3.348 1.00 20.00 H HETATM 123 H69 PEE A 1 -7.299 -5.650 -3.861 1.00 20.00 H HETATM 124 H70 PEE A 1 -8.915 -5.192 -4.525 1.00 20.00 H HETATM 125 H71 PEE A 1 -7.795 -3.759 -6.260 1.00 20.00 H HETATM 126 H72 PEE A 1 -6.180 -4.216 -5.596 1.00 20.00 H HETATM 127 H73 PEE A 1 -6.752 -5.575 -7.593 1.00 20.00 H HETATM 128 H74 PEE A 1 -6.639 -6.620 -6.127 1.00 20.00 H HETATM 129 H75 PEE A 1 -8.260 -6.161 -6.794 1.00 20.00 H CONECT 1 2 52 53 54 CONECT 2 3 55 56 CONECT 3 4 57 58 CONECT 4 5 59 60 CONECT 5 6 61 62 CONECT 6 7 63 64 CONECT 7 8 65 66 CONECT 8 9 67 68 CONECT 9 10 10 69 CONECT 10 11 70 CONECT 11 12 71 72 CONECT 12 13 73 74 CONECT 13 14 75 76 CONECT 14 15 77 78 CONECT 15 16 79 80 CONECT 16 17 81 82 CONECT 17 18 83 84 CONECT 18 20 19 19 CONECT 20 21 CONECT 21 22 31 85 CONECT 22 23 86 87 CONECT 23 24 CONECT 24 27 26 26 25 CONECT 25 88 CONECT 27 28 CONECT 28 29 89 90 CONECT 29 30 91 92 CONECT 30 93 94 CONECT 31 32 95 96 CONECT 32 33 CONECT 33 35 34 34 CONECT 35 36 97 98 CONECT 36 37 99 100 CONECT 37 38 101 102 CONECT 38 39 103 104 CONECT 39 40 105 106 CONECT 40 41 107 108 CONECT 41 42 109 110 CONECT 42 43 43 111 CONECT 43 44 112 CONECT 44 45 113 114 CONECT 45 46 115 116 CONECT 46 47 117 118 CONECT 47 48 119 120 CONECT 48 49 121 122 CONECT 49 50 123 124 CONECT 50 51 125 126 CONECT 51 127 128 129 END