HEADER Model coordinates for PDB-CCD PEE COMPND PEE AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C27 PEE A 1 70.970 -31.174 35.556 1.00 20.00 C HETATM 2 C26 PEE A 1 72.288 -30.459 35.257 1.00 20.00 C HETATM 3 C25 PEE A 1 73.452 -31.413 35.522 1.00 20.00 C HETATM 4 C24 PEE A 1 74.769 -30.700 35.211 1.00 20.00 C HETATM 5 C23 PEE A 1 74.989 -30.669 33.698 1.00 20.00 C HETATM 6 C22 PEE A 1 76.094 -29.665 33.361 1.00 20.00 C HETATM 7 C21 PEE A 1 76.544 -29.877 31.915 1.00 20.00 C HETATM 8 C20 PEE A 1 77.659 -28.889 31.564 1.00 20.00 C HETATM 9 C19 PEE A 1 77.064 -27.520 31.216 1.00 20.00 C HETATM 10 C18 PEE A 1 76.852 -27.239 29.722 1.00 20.00 C HETATM 11 C17 PEE A 1 77.249 -28.365 28.759 1.00 20.00 C HETATM 12 C16 PEE A 1 78.678 -28.142 28.252 1.00 20.00 C HETATM 13 C15 PEE A 1 78.666 -27.832 26.754 1.00 20.00 C HETATM 14 C14 PEE A 1 80.093 -27.536 26.287 1.00 20.00 C HETATM 15 C13 PEE A 1 80.871 -28.847 26.140 1.00 20.00 C HETATM 16 C12 PEE A 1 82.290 -28.553 25.641 1.00 20.00 C HETATM 17 C11 PEE A 1 82.221 -27.646 24.409 1.00 20.00 C HETATM 18 C10 PEE A 1 83.560 -27.667 23.666 1.00 20.00 C HETATM 19 O4 PEE A 1 84.612 -27.900 24.259 1.00 20.00 O HETATM 20 O2 PEE A 1 83.480 -27.419 22.330 1.00 20.00 O HETATM 21 C2 PEE A 1 84.242 -26.255 21.993 1.00 20.00 C HETATM 22 C1 PEE A 1 84.844 -26.433 20.597 1.00 20.00 C HETATM 23 O3P PEE A 1 86.259 -26.222 20.646 1.00 20.00 O HETATM 24 P PEE A 1 86.866 -24.733 20.834 1.00 20.00 P HETATM 25 O2P PEE A 1 86.895 -24.476 22.433 1.00 20.00 O HETATM 26 O1P PEE A 1 88.215 -24.611 20.225 1.00 20.00 O HETATM 27 O4P PEE A 1 85.788 -23.718 20.202 1.00 20.00 O HETATM 28 C4 PEE A 1 86.219 -22.494 19.602 1.00 20.00 C HETATM 29 C5 PEE A 1 85.557 -22.350 18.232 1.00 20.00 C HETATM 30 N PEE A 1 84.228 -22.977 18.231 1.00 20.00 N HETATM 31 C3 PEE A 1 83.335 -25.021 21.998 1.00 20.00 C HETATM 32 O3 PEE A 1 83.034 -24.629 23.342 1.00 20.00 O HETATM 33 C30 PEE A 1 82.332 -23.462 23.337 1.00 20.00 C HETATM 34 O5 PEE A 1 81.193 -23.343 23.787 1.00 20.00 O HETATM 35 C31 PEE A 1 83.059 -22.270 22.709 1.00 20.00 C HETATM 36 C32 PEE A 1 83.725 -21.421 23.797 1.00 20.00 C HETATM 37 C33 PEE A 1 84.607 -20.364 23.130 1.00 20.00 C HETATM 38 C34 PEE A 1 85.113 -19.344 24.153 1.00 20.00 C HETATM 39 C35 PEE A 1 83.919 -18.621 24.776 1.00 20.00 C HETATM 40 C36 PEE A 1 84.220 -17.127 24.917 1.00 20.00 C HETATM 41 C37 PEE A 1 82.916 -16.394 25.251 1.00 20.00 C HETATM 42 C38 PEE A 1 83.191 -14.909 25.510 1.00 20.00 C HETATM 43 C39 PEE A 1 82.018 -14.119 26.101 1.00 20.00 C HETATM 44 C40 PEE A 1 80.745 -14.928 26.360 1.00 20.00 C HETATM 45 C41 PEE A 1 80.666 -15.293 27.846 1.00 20.00 C HETATM 46 C42 PEE A 1 79.934 -14.188 28.611 1.00 20.00 C HETATM 47 C43 PEE A 1 78.582 -14.717 29.099 1.00 20.00 C HETATM 48 C44 PEE A 1 78.703 -15.159 30.560 1.00 20.00 C HETATM 49 C45 PEE A 1 77.544 -16.093 30.919 1.00 20.00 C HETATM 50 C46 PEE A 1 77.845 -17.507 30.414 1.00 20.00 C HETATM 51 C47 PEE A 1 76.639 -18.413 30.680 1.00 20.00 C HETATM 52 H7 PEE A 1 70.130 -30.490 35.366 1.00 20.00 H HETATM 53 H8 PEE A 1 70.877 -32.058 34.907 1.00 20.00 H HETATM 54 H82 PEE A 1 70.955 -31.489 36.610 1.00 20.00 H HETATM 55 H5 PEE A 1 72.382 -29.576 35.906 1.00 20.00 H HETATM 56 H6 PEE A 1 72.304 -30.144 34.203 1.00 20.00 H HETATM 57 H12 PEE A 1 73.354 -32.300 34.880 1.00 20.00 H HETATM 58 H4 PEE A 1 73.441 -31.722 36.578 1.00 20.00 H HETATM 59 H10 PEE A 1 75.599 -31.239 35.691 1.00 20.00 H HETATM 60 H11 PEE A 1 74.728 -29.671 35.596 1.00 20.00 H HETATM 61 H83 PEE A 1 74.056 -30.368 33.198 1.00 20.00 H HETATM 62 H9 PEE A 1 75.285 -31.670 33.350 1.00 20.00 H HETATM 63 H2 PEE A 1 76.948 -29.817 34.038 1.00 20.00 H HETATM 64 H3 PEE A 1 75.709 -28.641 33.480 1.00 20.00 H HETATM 65 H14 PEE A 1 75.690 -29.717 31.240 1.00 20.00 H HETATM 66 H1 PEE A 1 76.917 -30.905 31.797 1.00 20.00 H HETATM 67 H16 PEE A 1 78.223 -29.270 30.700 1.00 20.00 H HETATM 68 H13 PEE A 1 78.335 -28.783 32.425 1.00 20.00 H HETATM 69 H18 PEE A 1 76.809 -26.797 31.976 1.00 20.00 H HETATM 70 H20 PEE A 1 76.447 -26.302 29.369 1.00 20.00 H HETATM 71 H22 PEE A 1 76.557 -28.374 27.904 1.00 20.00 H HETATM 72 H19 PEE A 1 77.195 -29.330 29.285 1.00 20.00 H HETATM 73 H21 PEE A 1 79.272 -29.050 28.430 1.00 20.00 H HETATM 74 H28 PEE A 1 79.128 -27.297 28.794 1.00 20.00 H HETATM 75 H23 PEE A 1 78.028 -26.956 26.565 1.00 20.00 H HETATM 76 H24 PEE A 1 78.271 -28.698 26.203 1.00 20.00 H HETATM 77 H25 PEE A 1 80.594 -26.895 27.027 1.00 20.00 H HETATM 78 H26 PEE A 1 80.060 -27.020 25.316 1.00 20.00 H HETATM 79 H17 PEE A 1 80.357 -29.498 25.418 1.00 20.00 H HETATM 80 H27 PEE A 1 80.924 -29.352 27.116 1.00 20.00 H HETATM 81 H15 PEE A 1 82.788 -29.497 25.374 1.00 20.00 H HETATM 82 H29 PEE A 1 82.861 -28.050 26.435 1.00 20.00 H HETATM 83 H30 PEE A 1 81.997 -26.617 24.727 1.00 20.00 H HETATM 84 H31 PEE A 1 81.426 -28.004 23.738 1.00 20.00 H HETATM 85 H32 PEE A 1 85.055 -26.105 22.718 1.00 20.00 H HETATM 86 H33 PEE A 1 84.390 -25.705 19.909 1.00 20.00 H HETATM 87 H34 PEE A 1 84.640 -27.453 20.239 1.00 20.00 H HETATM 88 H35 PEE A 1 87.785 -24.289 22.708 1.00 20.00 H HETATM 89 H36 PEE A 1 87.313 -22.507 19.483 1.00 20.00 H HETATM 90 H37 PEE A 1 85.929 -21.648 20.242 1.00 20.00 H HETATM 91 H38 PEE A 1 86.187 -22.837 17.473 1.00 20.00 H HETATM 92 H39 PEE A 1 85.453 -21.282 17.991 1.00 20.00 H HETATM 93 H40 PEE A 1 83.811 -22.873 17.328 1.00 20.00 H HETATM 94 H41 PEE A 1 84.318 -23.949 18.447 1.00 20.00 H HETATM 95 H43 PEE A 1 83.846 -24.193 21.485 1.00 20.00 H HETATM 96 H44 PEE A 1 82.399 -25.257 21.471 1.00 20.00 H HETATM 97 H45 PEE A 1 83.828 -22.639 22.015 1.00 20.00 H HETATM 98 H46 PEE A 1 82.334 -21.652 22.159 1.00 20.00 H HETATM 99 H47 PEE A 1 82.952 -20.927 24.405 1.00 20.00 H HETATM 100 H48 PEE A 1 84.343 -22.064 24.441 1.00 20.00 H HETATM 101 H49 PEE A 1 85.469 -20.860 22.660 1.00 20.00 H HETATM 102 H50 PEE A 1 84.021 -19.841 22.360 1.00 20.00 H HETATM 103 H51 PEE A 1 85.680 -19.863 24.940 1.00 20.00 H HETATM 104 H52 PEE A 1 85.765 -18.613 23.652 1.00 20.00 H HETATM 105 H53 PEE A 1 83.037 -18.755 24.132 1.00 20.00 H HETATM 106 H54 PEE A 1 83.715 -19.046 25.770 1.00 20.00 H HETATM 107 H55 PEE A 1 84.950 -16.971 25.725 1.00 20.00 H HETATM 108 H56 PEE A 1 84.630 -16.741 23.972 1.00 20.00 H HETATM 109 H57 PEE A 1 82.218 -16.492 24.406 1.00 20.00 H HETATM 110 H58 PEE A 1 82.468 -16.842 26.150 1.00 20.00 H HETATM 111 H59 PEE A 1 84.144 -14.451 25.291 1.00 20.00 H HETATM 112 H60 PEE A 1 82.085 -13.064 26.320 1.00 20.00 H HETATM 113 H81 PEE A 1 79.866 -14.328 26.083 1.00 20.00 H HETATM 114 H61 PEE A 1 80.766 -15.848 25.757 1.00 20.00 H HETATM 115 H80 PEE A 1 80.120 -16.241 27.961 1.00 20.00 H HETATM 116 H62 PEE A 1 81.683 -15.405 28.250 1.00 20.00 H HETATM 117 H63 PEE A 1 80.540 -13.876 29.475 1.00 20.00 H HETATM 118 H64 PEE A 1 79.773 -13.326 27.946 1.00 20.00 H HETATM 119 H65 PEE A 1 77.826 -13.922 29.018 1.00 20.00 H HETATM 120 H66 PEE A 1 78.279 -15.575 28.480 1.00 20.00 H HETATM 121 H67 PEE A 1 79.656 -15.689 30.703 1.00 20.00 H HETATM 122 H68 PEE A 1 78.674 -14.274 31.213 1.00 20.00 H HETATM 123 H69 PEE A 1 76.620 -15.726 30.449 1.00 20.00 H HETATM 124 H70 PEE A 1 77.417 -16.114 32.011 1.00 20.00 H HETATM 125 H71 PEE A 1 78.725 -17.905 30.941 1.00 20.00 H HETATM 126 H72 PEE A 1 78.048 -17.475 29.333 1.00 20.00 H HETATM 127 H73 PEE A 1 76.856 -19.429 30.317 1.00 20.00 H HETATM 128 H74 PEE A 1 76.436 -18.445 31.761 1.00 20.00 H HETATM 129 H75 PEE A 1 75.759 -18.016 30.153 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