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Mol01_PAC.pdb
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REMARK 1 CREATED WITH OPENMM 7.6, 2022-09-13
CRYST1 39.791 39.791 39.791 109.47 109.47 109.47 P 1 1
MODEL 1
HETATM 1 O1 MOL A 1 20.881 23.444 17.227 1.00 0.00 O
HETATM 2 C1 MOL A 1 20.357 23.734 18.263 1.00 0.00 C
HETATM 3 C2 MOL A 1 20.656 25.091 18.947 1.00 0.00 C
HETATM 4 N1 MOL A 1 22.058 25.640 18.806 1.00 0.00 N
HETATM 5 N2 MOL A 1 22.324 26.738 18.052 1.00 0.00 N
HETATM 6 N3 MOL A 1 23.638 26.954 18.102 1.00 0.00 N
HETATM 7 C3 MOL A 1 24.113 26.069 18.927 1.00 0.00 C
HETATM 8 C4 MOL A 1 25.444 25.862 19.299 1.00 0.00 C
HETATM 9 C5 MOL A 1 25.801 24.733 20.072 1.00 0.00 C
HETATM 10 C6 MOL A 1 24.832 23.867 20.535 1.00 0.00 C
HETATM 11 C7 MOL A 1 23.494 24.139 20.193 1.00 0.00 C
HETATM 12 C8 MOL A 1 23.235 25.219 19.407 1.00 0.00 C
HETATM 13 N4 MOL A 1 19.501 22.800 18.888 1.00 0.00 N
HETATM 14 C9 MOL A 1 18.536 23.281 19.965 1.00 0.00 C
HETATM 15 C10 MOL A 1 17.344 23.950 19.368 1.00 0.00 C
HETATM 16 C11 MOL A 1 16.191 23.180 19.042 1.00 0.00 C
HETATM 17 C12 MOL A 1 15.126 23.985 18.669 1.00 0.00 C
HETATM 18 S1 MOL A 1 15.545 25.694 18.648 1.00 0.00 S
HETATM 19 C13 MOL A 1 17.169 25.280 19.140 1.00 0.00 C
HETATM 20 C14 MOL A 1 19.406 21.434 18.573 1.00 0.00 C
HETATM 21 C15 MOL A 1 18.627 20.953 17.493 1.00 0.00 C
HETATM 22 C16 MOL A 1 18.523 19.603 17.211 1.00 0.00 C
HETATM 23 C17 MOL A 1 18.953 18.626 18.184 1.00 0.00 C
HETATM 24 C18 MOL A 1 19.655 19.152 19.321 1.00 0.00 C
HETATM 25 C19 MOL A 1 19.894 20.539 19.422 1.00 0.00 C
HETATM 26 N5 MOL A 1 18.796 17.266 18.046 1.00 0.00 N
HETATM 27 C20 MOL A 1 17.730 16.540 17.511 1.00 0.00 C
HETATM 28 O2 MOL A 1 16.742 17.121 17.156 1.00 0.00 O
HETATM 29 C21 MOL A 1 17.888 15.027 17.355 1.00 0.00 C
HETATM 30 C22 MOL A 1 18.665 14.230 18.395 1.00 0.00 C
HETATM 31 C23 MOL A 1 19.160 14.332 16.913 1.00 0.00 C
HETATM 32 H1 MOL A 1 20.065 25.871 18.452 1.00 0.00 H
HETATM 33 H2 MOL A 1 20.514 25.124 20.034 1.00 0.00 H
HETATM 34 H3 MOL A 1 26.217 26.555 18.982 1.00 0.00 H
HETATM 35 H4 MOL A 1 26.830 24.572 20.381 1.00 0.00 H
HETATM 36 H5 MOL A 1 25.069 23.020 21.171 1.00 0.00 H
HETATM 37 H6 MOL A 1 22.745 23.413 20.495 1.00 0.00 H
HETATM 38 H7 MOL A 1 18.061 22.426 20.461 1.00 0.00 H
HETATM 39 H8 MOL A 1 19.083 23.771 20.780 1.00 0.00 H
HETATM 40 H9 MOL A 1 15.993 22.120 19.153 1.00 0.00 H
HETATM 41 H10 MOL A 1 14.063 23.821 18.558 1.00 0.00 H
HETATM 42 H11 MOL A 1 17.937 26.031 19.269 1.00 0.00 H
HETATM 43 H12 MOL A 1 18.269 21.624 16.719 1.00 0.00 H
HETATM 44 H13 MOL A 1 17.893 19.350 16.363 1.00 0.00 H
HETATM 45 H14 MOL A 1 20.136 18.433 19.978 1.00 0.00 H
HETATM 46 H15 MOL A 1 20.563 20.879 20.207 1.00 0.00 H
HETATM 47 H16 MOL A 1 19.584 16.670 18.268 1.00 0.00 H
HETATM 48 H17 MOL A 1 16.979 14.569 16.972 1.00 0.00 H
HETATM 49 H18 MOL A 1 19.207 14.814 19.134 1.00 0.00 H
HETATM 50 H19 MOL A 1 18.024 13.412 18.714 1.00 0.00 H
HETATM 51 H20 MOL A 1 18.980 13.469 16.276 1.00 0.00 H
HETATM 52 H21 MOL A 1 19.977 15.008 16.677 1.00 0.00 H
ENDMDL
MODEL 2
HETATM 1 O1 MOL A 1 17.035 20.685 14.855 1.00 0.00 O
HETATM 2 C1 MOL A 1 16.334 20.755 15.851 1.00 0.00 C
HETATM 3 C2 MOL A 1 15.993 22.053 16.417 1.00 0.00 C
HETATM 4 N1 MOL A 1 16.606 23.101 15.617 1.00 0.00 N
HETATM 5 N2 MOL A 1 16.172 23.382 14.347 1.00 0.00 N
HETATM 6 N3 MOL A 1 16.951 24.362 13.823 1.00 0.00 N
HETATM 7 C3 MOL A 1 17.927 24.621 14.791 1.00 0.00 C
HETATM 8 C4 MOL A 1 19.035 25.492 14.794 1.00 0.00 C
HETATM 9 C5 MOL A 1 19.997 25.526 15.914 1.00 0.00 C
HETATM 10 C6 MOL A 1 19.679 24.768 17.028 1.00 0.00 C
HETATM 11 C7 MOL A 1 18.497 23.899 17.031 1.00 0.00 C
HETATM 12 C8 MOL A 1 17.662 23.900 15.899 1.00 0.00 C
HETATM 13 N4 MOL A 1 15.937 19.575 16.529 1.00 0.00 N
HETATM 14 C9 MOL A 1 14.964 19.592 17.655 1.00 0.00 C
HETATM 15 C10 MOL A 1 13.581 19.675 17.159 1.00 0.00 C
HETATM 16 C11 MOL A 1 12.686 20.546 17.813 1.00 0.00 C
HETATM 17 C12 MOL A 1 11.477 20.582 17.173 1.00 0.00 C
HETATM 18 S1 MOL A 1 11.454 19.642 15.753 1.00 0.00 S
HETATM 19 C13 MOL A 1 13.012 18.943 16.130 1.00 0.00 C
HETATM 20 C14 MOL A 1 16.473 18.291 16.252 1.00 0.00 C
HETATM 21 C15 MOL A 1 16.143 17.683 15.056 1.00 0.00 C
HETATM 22 C16 MOL A 1 16.793 16.525 14.641 1.00 0.00 C
HETATM 23 C17 MOL A 1 17.714 15.855 15.505 1.00 0.00 C
HETATM 24 C18 MOL A 1 17.955 16.378 16.752 1.00 0.00 C
HETATM 25 C19 MOL A 1 17.370 17.584 17.143 1.00 0.00 C
HETATM 26 N5 MOL A 1 18.020 14.528 15.226 1.00 0.00 N
HETATM 27 C20 MOL A 1 19.318 14.137 14.937 1.00 0.00 C
HETATM 28 O2 MOL A 1 20.242 14.894 15.091 1.00 0.00 O
HETATM 29 C21 MOL A 1 19.600 12.669 14.708 1.00 0.00 C
HETATM 30 C22 MOL A 1 18.902 11.747 15.661 1.00 0.00 C
HETATM 31 C23 MOL A 1 20.374 12.050 15.838 1.00 0.00 C
HETATM 32 H1 MOL A 1 14.902 22.159 16.394 1.00 0.00 H
HETATM 33 H2 MOL A 1 16.334 22.221 17.446 1.00 0.00 H
HETATM 34 H3 MOL A 1 19.218 26.111 13.921 1.00 0.00 H
HETATM 35 H4 MOL A 1 20.936 26.070 15.945 1.00 0.00 H
HETATM 36 H5 MOL A 1 20.391 24.732 17.847 1.00 0.00 H
HETATM 37 H6 MOL A 1 18.151 23.316 17.879 1.00 0.00 H
HETATM 38 H7 MOL A 1 14.995 18.688 18.275 1.00 0.00 H
HETATM 39 H8 MOL A 1 15.116 20.455 18.315 1.00 0.00 H
HETATM 40 H9 MOL A 1 12.907 21.129 18.700 1.00 0.00 H
HETATM 41 H10 MOL A 1 10.656 21.274 17.306 1.00 0.00 H
HETATM 42 H11 MOL A 1 13.436 18.090 15.617 1.00 0.00 H
HETATM 43 H12 MOL A 1 15.485 18.189 14.355 1.00 0.00 H
HETATM 44 H13 MOL A 1 16.379 16.002 13.785 1.00 0.00 H
HETATM 45 H14 MOL A 1 18.604 15.797 17.399 1.00 0.00 H
HETATM 46 H15 MOL A 1 17.667 17.987 18.106 1.00 0.00 H
HETATM 47 H16 MOL A 1 17.277 13.843 15.164 1.00 0.00 H
HETATM 48 H17 MOL A 1 19.669 12.195 13.732 1.00 0.00 H
HETATM 49 H18 MOL A 1 18.146 12.240 16.267 1.00 0.00 H
HETATM 50 H19 MOL A 1 18.504 10.822 15.250 1.00 0.00 H
HETATM 51 H20 MOL A 1 21.067 11.258 15.566 1.00 0.00 H
HETATM 52 H21 MOL A 1 20.624 12.608 16.737 1.00 0.00 H
ENDMDL
MODEL 3
HETATM 1 O1 MOL A 1 19.121 23.308 14.286 1.00 0.00 O
HETATM 2 C1 MOL A 1 17.944 23.609 14.238 1.00 0.00 C
HETATM 3 C2 MOL A 1 17.399 24.633 13.106 1.00 0.00 C
HETATM 4 N1 MOL A 1 18.402 24.825 11.952 1.00 0.00 N
HETATM 5 N2 MOL A 1 18.429 24.102 10.789 1.00 0.00 N
HETATM 6 N3 MOL A 1 19.454 24.438 10.042 1.00 0.00 N
HETATM 7 C3 MOL A 1 20.113 25.383 10.784 1.00 0.00 C
HETATM 8 C4 MOL A 1 21.347 26.029 10.499 1.00 0.00 C
HETATM 9 C5 MOL A 1 21.799 27.044 11.313 1.00 0.00 C
HETATM 10 C6 MOL A 1 21.072 27.295 12.458 1.00 0.00 C
HETATM 11 C7 MOL A 1 19.884 26.659 12.789 1.00 0.00 C
HETATM 12 C8 MOL A 1 19.468 25.703 11.940 1.00 0.00 C
HETATM 13 N4 MOL A 1 17.017 22.865 14.956 1.00 0.00 N
HETATM 14 C9 MOL A 1 15.520 23.203 14.895 1.00 0.00 C
HETATM 15 C10 MOL A 1 14.772 22.290 13.941 1.00 0.00 C
HETATM 16 C11 MOL A 1 15.381 21.535 12.860 1.00 0.00 C
HETATM 17 C12 MOL A 1 14.498 20.674 12.210 1.00 0.00 C
HETATM 18 S1 MOL A 1 12.970 20.691 13.030 1.00 0.00 S
HETATM 19 C13 MOL A 1 13.530 21.771 14.295 1.00 0.00 C
HETATM 20 C14 MOL A 1 17.438 21.721 15.711 1.00 0.00 C
HETATM 21 C15 MOL A 1 17.882 20.557 15.032 1.00 0.00 C
HETATM 22 C16 MOL A 1 18.295 19.453 15.784 1.00 0.00 C
HETATM 23 C17 MOL A 1 18.159 19.481 17.186 1.00 0.00 C
HETATM 24 C18 MOL A 1 17.693 20.651 17.872 1.00 0.00 C
HETATM 25 C19 MOL A 1 17.359 21.738 17.064 1.00 0.00 C
HETATM 26 N5 MOL A 1 18.411 18.351 17.991 1.00 0.00 N
HETATM 27 C20 MOL A 1 17.811 17.129 17.881 1.00 0.00 C
HETATM 28 O2 MOL A 1 17.089 16.770 16.956 1.00 0.00 O
HETATM 29 C21 MOL A 1 18.211 16.282 18.996 1.00 0.00 C
HETATM 30 C22 MOL A 1 19.721 16.025 19.129 1.00 0.00 C
HETATM 31 C23 MOL A 1 18.789 14.899 18.723 1.00 0.00 C
HETATM 32 H1 MOL A 1 16.416 24.373 12.694 1.00 0.00 H
HETATM 33 H2 MOL A 1 17.255 25.606 13.592 1.00 0.00 H
HETATM 34 H3 MOL A 1 21.868 25.823 9.569 1.00 0.00 H
HETATM 35 H4 MOL A 1 22.720 27.575 11.091 1.00 0.00 H
HETATM 36 H5 MOL A 1 21.446 28.049 13.144 1.00 0.00 H
HETATM 37 H6 MOL A 1 19.500 26.810 13.793 1.00 0.00 H
HETATM 38 H7 MOL A 1 15.109 23.068 15.903 1.00 0.00 H
HETATM 39 H8 MOL A 1 15.348 24.227 14.539 1.00 0.00 H
HETATM 40 H9 MOL A 1 16.360 21.848 12.517 1.00 0.00 H
HETATM 41 H10 MOL A 1 14.515 20.101 11.292 1.00 0.00 H
HETATM 42 H11 MOL A 1 12.866 22.028 15.109 1.00 0.00 H
HETATM 43 H12 MOL A 1 18.068 20.571 13.962 1.00 0.00 H
HETATM 44 H13 MOL A 1 18.678 18.549 15.319 1.00 0.00 H
HETATM 45 H14 MOL A 1 17.676 20.683 18.957 1.00 0.00 H
HETATM 46 H15 MOL A 1 17.031 22.683 17.487 1.00 0.00 H
HETATM 47 H16 MOL A 1 18.898 18.466 18.871 1.00 0.00 H
HETATM 48 H17 MOL A 1 17.638 16.449 19.905 1.00 0.00 H
HETATM 49 H18 MOL A 1 20.488 16.320 18.417 1.00 0.00 H
HETATM 50 H19 MOL A 1 20.100 15.788 20.120 1.00 0.00 H
HETATM 51 H20 MOL A 1 18.465 14.083 19.364 1.00 0.00 H
HETATM 52 H21 MOL A 1 18.879 14.659 17.667 1.00 0.00 H
ENDMDL
MODEL 4
HETATM 1 O1 MOL A 1 20.978 18.648 11.982 1.00 0.00 O
HETATM 2 C1 MOL A 1 19.964 19.210 12.224 1.00 0.00 C
HETATM 3 C2 MOL A 1 19.916 20.727 12.236 1.00 0.00 C
HETATM 4 N1 MOL A 1 20.864 21.354 13.163 1.00 0.00 N
HETATM 5 N2 MOL A 1 22.177 20.960 13.310 1.00 0.00 N
HETATM 6 N3 MOL A 1 22.783 21.585 14.296 1.00 0.00 N
HETATM 7 C3 MOL A 1 21.870 22.421 14.786 1.00 0.00 C
HETATM 8 C4 MOL A 1 22.094 23.251 15.882 1.00 0.00 C
HETATM 9 C5 MOL A 1 20.986 23.971 16.386 1.00 0.00 C
HETATM 10 C6 MOL A 1 19.704 23.841 15.763 1.00 0.00 C
HETATM 11 C7 MOL A 1 19.551 23.028 14.677 1.00 0.00 C
HETATM 12 C8 MOL A 1 20.654 22.284 14.175 1.00 0.00 C
HETATM 13 N4 MOL A 1 18.858 18.497 12.568 1.00 0.00 N
HETATM 14 C9 MOL A 1 17.601 19.099 13.130 1.00 0.00 C
HETATM 15 C10 MOL A 1 16.646 19.634 11.990 1.00 0.00 C
HETATM 16 C11 MOL A 1 15.380 20.143 12.383 1.00 0.00 C
HETATM 17 C12 MOL A 1 14.746 20.856 11.373 1.00 0.00 C
HETATM 18 S1 MOL A 1 15.695 20.603 9.855 1.00 0.00 S
HETATM 19 C13 MOL A 1 16.938 19.699 10.644 1.00 0.00 C
HETATM 20 C14 MOL A 1 18.820 17.047 12.534 1.00 0.00 C
HETATM 21 C15 MOL A 1 18.977 16.353 11.356 1.00 0.00 C
HETATM 22 C16 MOL A 1 18.832 14.913 11.330 1.00 0.00 C
HETATM 23 C17 MOL A 1 18.557 14.223 12.539 1.00 0.00 C
HETATM 24 C18 MOL A 1 18.652 14.940 13.745 1.00 0.00 C
HETATM 25 C19 MOL A 1 18.757 16.350 13.808 1.00 0.00 C
HETATM 26 N5 MOL A 1 18.059 12.962 12.584 1.00 0.00 N
HETATM 27 C20 MOL A 1 16.921 12.450 13.269 1.00 0.00 C
HETATM 28 O2 MOL A 1 16.222 13.270 13.890 1.00 0.00 O
HETATM 29 C21 MOL A 1 16.619 10.979 13.294 1.00 0.00 C
HETATM 30 C22 MOL A 1 15.884 10.360 14.464 1.00 0.00 C
HETATM 31 C23 MOL A 1 17.334 10.308 14.519 1.00 0.00 C
HETATM 32 H1 MOL A 1 20.214 21.024 11.223 1.00 0.00 H
HETATM 33 H2 MOL A 1 18.890 21.044 12.460 1.00 0.00 H
HETATM 34 H3 MOL A 1 23.039 23.270 16.416 1.00 0.00 H
HETATM 35 H4 MOL A 1 21.039 24.544 17.308 1.00 0.00 H
HETATM 36 H5 MOL A 1 18.855 24.398 16.148 1.00 0.00 H
HETATM 37 H6 MOL A 1 18.581 22.755 14.271 1.00 0.00 H
HETATM 38 H7 MOL A 1 17.025 18.397 13.745 1.00 0.00 H
HETATM 39 H8 MOL A 1 17.875 19.938 13.783 1.00 0.00 H
HETATM 40 H9 MOL A 1 15.009 20.297 13.389 1.00 0.00 H
HETATM 41 H10 MOL A 1 13.825 21.423 11.353 1.00 0.00 H
HETATM 42 H11 MOL A 1 17.830 19.516 10.060 1.00 0.00 H
HETATM 43 H12 MOL A 1 19.159 16.939 10.460 1.00 0.00 H
HETATM 44 H13 MOL A 1 18.795 14.388 10.380 1.00 0.00 H
HETATM 45 H14 MOL A 1 18.542 14.483 14.724 1.00 0.00 H
HETATM 46 H15 MOL A 1 18.699 16.905 14.740 1.00 0.00 H
HETATM 47 H16 MOL A 1 18.550 12.332 11.961 1.00 0.00 H
HETATM 48 H17 MOL A 1 16.584 10.551 12.295 1.00 0.00 H
HETATM 49 H18 MOL A 1 15.508 11.128 15.135 1.00 0.00 H
HETATM 50 H19 MOL A 1 15.404 9.384 14.481 1.00 0.00 H
HETATM 51 H20 MOL A 1 17.809 9.342 14.369 1.00 0.00 H
HETATM 52 H21 MOL A 1 17.810 10.923 15.278 1.00 0.00 H
ENDMDL
MODEL 5
HETATM 1 O1 MOL A 1 20.350 23.001 16.418 1.00 0.00 O
HETATM 2 C1 MOL A 1 20.269 23.234 15.225 1.00 0.00 C
HETATM 3 C2 MOL A 1 21.480 23.491 14.340 1.00 0.00 C
HETATM 4 N1 MOL A 1 22.704 23.438 15.118 1.00 0.00 N
HETATM 5 N2 MOL A 1 23.267 22.227 15.457 1.00 0.00 N
HETATM 6 N3 MOL A 1 24.194 22.380 16.444 1.00 0.00 N
HETATM 7 C3 MOL A 1 24.071 23.631 16.858 1.00 0.00 C
HETATM 8 C4 MOL A 1 24.665 24.281 17.930 1.00 0.00 C
HETATM 9 C5 MOL A 1 24.237 25.605 18.222 1.00 0.00 C
HETATM 10 C6 MOL A 1 23.415 26.303 17.319 1.00 0.00 C
HETATM 11 C7 MOL A 1 22.907 25.645 16.168 1.00 0.00 C
HETATM 12 C8 MOL A 1 23.221 24.319 16.025 1.00 0.00 C
HETATM 13 N4 MOL A 1 19.041 23.018 14.599 1.00 0.00 N
HETATM 14 C9 MOL A 1 18.813 23.440 13.205 1.00 0.00 C
HETATM 15 C10 MOL A 1 18.924 22.272 12.272 1.00 0.00 C
HETATM 16 C11 MOL A 1 17.840 21.383 12.086 1.00 0.00 C
HETATM 17 C12 MOL A 1 18.149 20.481 11.114 1.00 0.00 C
HETATM 18 S1 MOL A 1 19.803 20.656 10.431 1.00 0.00 S
HETATM 19 C13 MOL A 1 20.011 22.118 11.429 1.00 0.00 C
HETATM 20 C14 MOL A 1 17.957 22.289 15.267 1.00 0.00 C
HETATM 21 C15 MOL A 1 18.176 20.898 15.574 1.00 0.00 C
HETATM 22 C16 MOL A 1 17.116 20.077 16.054 1.00 0.00 C
HETATM 23 C17 MOL A 1 15.834 20.608 16.219 1.00 0.00 C
HETATM 24 C18 MOL A 1 15.635 21.993 15.967 1.00 0.00 C
HETATM 25 C19 MOL A 1 16.636 22.843 15.457 1.00 0.00 C
HETATM 26 N5 MOL A 1 14.811 19.836 16.716 1.00 0.00 N
HETATM 27 C20 MOL A 1 14.349 18.769 15.970 1.00 0.00 C
HETATM 28 O2 MOL A 1 14.858 18.367 14.930 1.00 0.00 O
HETATM 29 C21 MOL A 1 13.302 18.054 16.691 1.00 0.00 C
HETATM 30 C22 MOL A 1 12.610 16.973 15.979 1.00 0.00 C
HETATM 31 C23 MOL A 1 11.921 18.337 16.090 1.00 0.00 C
HETATM 32 H1 MOL A 1 21.452 22.702 13.579 1.00 0.00 H
HETATM 33 H2 MOL A 1 21.404 24.485 13.882 1.00 0.00 H
HETATM 34 H3 MOL A 1 25.174 23.751 18.729 1.00 0.00 H
HETATM 35 H4 MOL A 1 24.465 26.149 19.134 1.00 0.00 H
HETATM 36 H5 MOL A 1 23.221 27.365 17.434 1.00 0.00 H
HETATM 37 H6 MOL A 1 22.439 26.193 15.355 1.00 0.00 H
HETATM 38 H7 MOL A 1 17.819 23.901 13.147 1.00 0.00 H
HETATM 39 H8 MOL A 1 19.487 24.241 12.879 1.00 0.00 H
HETATM 40 H9 MOL A 1 16.885 21.375 12.596 1.00 0.00 H
HETATM 41 H10 MOL A 1 17.497 19.700 10.745 1.00 0.00 H
HETATM 42 H11 MOL A 1 20.919 22.705 11.424 1.00 0.00 H
HETATM 43 H12 MOL A 1 19.180 20.487 15.539 1.00 0.00 H
HETATM 44 H13 MOL A 1 17.247 19.031 16.313 1.00 0.00 H
HETATM 45 H14 MOL A 1 14.649 22.397 16.176 1.00 0.00 H
HETATM 46 H15 MOL A 1 16.350 23.878 15.297 1.00 0.00 H
HETATM 47 H16 MOL A 1 14.432 20.028 17.635 1.00 0.00 H
HETATM 48 H17 MOL A 1 13.440 17.803 17.740 1.00 0.00 H
HETATM 49 H18 MOL A 1 12.877 16.712 14.958 1.00 0.00 H
HETATM 50 H19 MOL A 1 12.245 16.139 16.573 1.00 0.00 H
HETATM 51 H20 MOL A 1 11.087 18.388 16.784 1.00 0.00 H
HETATM 52 H21 MOL A 1 11.962 19.051 15.271 1.00 0.00 H
ENDMDL
MODEL 6
HETATM 1 O1 MOL A 1 18.258 22.731 12.086 1.00 0.00 O
HETATM 2 C1 MOL A 1 18.291 22.343 10.898 1.00 0.00 C
HETATM 3 C2 MOL A 1 19.680 22.380 10.175 1.00 0.00 C
HETATM 4 N1 MOL A 1 20.787 22.793 10.989 1.00 0.00 N
HETATM 5 N2 MOL A 1 21.392 21.897 11.809 1.00 0.00 N
HETATM 6 N3 MOL A 1 22.195 22.507 12.650 1.00 0.00 N
HETATM 7 C3 MOL A 1 22.122 23.824 12.295 1.00 0.00 C
HETATM 8 C4 MOL A 1 22.626 24.940 13.005 1.00 0.00 C
HETATM 9 C5 MOL A 1 22.195 26.226 12.523 1.00 0.00 C
HETATM 10 C6 MOL A 1 21.344 26.331 11.441 1.00 0.00 C
HETATM 11 C7 MOL A 1 20.763 25.213 10.822 1.00 0.00 C
HETATM 12 C8 MOL A 1 21.190 24.027 11.278 1.00 0.00 C
HETATM 13 N4 MOL A 1 17.204 21.902 10.188 1.00 0.00 N
HETATM 14 C9 MOL A 1 17.234 21.621 8.760 1.00 0.00 C
HETATM 15 C10 MOL A 1 15.961 21.258 8.069 1.00 0.00 C
HETATM 16 C11 MOL A 1 15.476 22.034 6.991 1.00 0.00 C
HETATM 17 C12 MOL A 1 14.402 21.484 6.399 1.00 0.00 C
HETATM 18 S1 MOL A 1 13.809 20.090 7.395 1.00 0.00 S
HETATM 19 C13 MOL A 1 15.395 20.061 8.280 1.00 0.00 C
HETATM 20 C14 MOL A 1 15.936 21.850 10.866 1.00 0.00 C
HETATM 21 C15 MOL A 1 15.385 20.728 11.453 1.00 0.00 C
HETATM 22 C16 MOL A 1 14.157 20.804 12.146 1.00 0.00 C
HETATM 23 C17 MOL A 1 13.320 21.999 12.160 1.00 0.00 C
HETATM 24 C18 MOL A 1 13.845 23.151 11.470 1.00 0.00 C
HETATM 25 C19 MOL A 1 15.174 23.041 10.940 1.00 0.00 C
HETATM 26 N5 MOL A 1 12.203 21.986 12.998 1.00 0.00 N
HETATM 27 C20 MOL A 1 11.034 21.237 12.801 1.00 0.00 C
HETATM 28 O2 MOL A 1 10.881 20.483 11.879 1.00 0.00 O
HETATM 29 C21 MOL A 1 9.884 21.774 13.691 1.00 0.00 C
HETATM 30 C22 MOL A 1 10.061 21.562 15.146 1.00 0.00 C
HETATM 31 C23 MOL A 1 8.966 20.819 14.400 1.00 0.00 C
HETATM 32 H1 MOL A 1 19.832 21.427 9.653 1.00 0.00 H
HETATM 33 H2 MOL A 1 19.616 23.093 9.344 1.00 0.00 H
HETATM 34 H3 MOL A 1 23.123 24.768 13.955 1.00 0.00 H
HETATM 35 H4 MOL A 1 22.472 27.155 13.013 1.00 0.00 H
HETATM 36 H5 MOL A 1 20.981 27.304 11.122 1.00 0.00 H
HETATM 37 H6 MOL A 1 20.005 25.323 10.053 1.00 0.00 H
HETATM 38 H7 MOL A 1 17.564 22.482 8.166 1.00 0.00 H
HETATM 39 H8 MOL A 1 17.826 20.725 8.536 1.00 0.00 H
HETATM 40 H9 MOL A 1 16.043 22.902 6.676 1.00 0.00 H
HETATM 41 H10 MOL A 1 13.698 21.763 5.626 1.00 0.00 H
HETATM 42 H11 MOL A 1 15.688 19.265 8.951 1.00 0.00 H
HETATM 43 H12 MOL A 1 15.948 19.799 11.477 1.00 0.00 H
HETATM 44 H13 MOL A 1 13.823 19.892 12.633 1.00 0.00 H
HETATM 45 H14 MOL A 1 13.266 24.065 11.373 1.00 0.00 H
HETATM 46 H15 MOL A 1 15.640 23.954 10.581 1.00 0.00 H
HETATM 47 H16 MOL A 1 12.127 22.691 13.721 1.00 0.00 H
HETATM 48 H17 MOL A 1 9.529 22.735 13.328 1.00 0.00 H
HETATM 49 H18 MOL A 1 10.826 21.006 15.681 1.00 0.00 H
HETATM 50 H19 MOL A 1 9.659 22.408 15.698 1.00 0.00 H
HETATM 51 H20 MOL A 1 7.943 21.183 14.451 1.00 0.00 H
HETATM 52 H21 MOL A 1 9.147 19.750 14.327 1.00 0.00 H
ENDMDL
MODEL 7
HETATM 1 O1 MOL A 1 17.794 24.027 14.698 1.00 0.00 O
HETATM 2 C1 MOL A 1 17.360 23.871 13.555 1.00 0.00 C
HETATM 3 C2 MOL A 1 18.267 23.931 12.262 1.00 0.00 C
HETATM 4 N1 MOL A 1 19.432 24.846 12.252 1.00 0.00 N
HETATM 5 N2 MOL A 1 20.706 24.391 12.447 1.00 0.00 N
HETATM 6 N3 MOL A 1 21.533 25.441 12.478 1.00 0.00 N
HETATM 7 C3 MOL A 1 20.786 26.600 12.456 1.00 0.00 C
HETATM 8 C4 MOL A 1 21.176 27.930 12.493 1.00 0.00 C
HETATM 9 C5 MOL A 1 20.237 28.916 12.286 1.00 0.00 C
HETATM 10 C6 MOL A 1 18.904 28.522 11.989 1.00 0.00 C
HETATM 11 C7 MOL A 1 18.554 27.181 11.896 1.00 0.00 C
HETATM 12 C8 MOL A 1 19.488 26.229 12.254 1.00 0.00 C
HETATM 13 N4 MOL A 1 15.929 23.735 13.310 1.00 0.00 N
HETATM 14 C9 MOL A 1 15.303 23.421 12.029 1.00 0.00 C
HETATM 15 C10 MOL A 1 14.931 24.541 11.087 1.00 0.00 C
HETATM 16 C11 MOL A 1 15.224 24.466 9.693 1.00 0.00 C
HETATM 17 C12 MOL A 1 14.810 25.559 8.969 1.00 0.00 C
HETATM 18 S1 MOL A 1 14.143 26.812 9.972 1.00 0.00 S
HETATM 19 C13 MOL A 1 14.303 25.746 11.427 1.00 0.00 C
HETATM 20 C14 MOL A 1 15.082 24.011 14.387 1.00 0.00 C
HETATM 21 C15 MOL A 1 14.310 22.974 14.994 1.00 0.00 C
HETATM 22 C16 MOL A 1 13.321 23.278 15.997 1.00 0.00 C
HETATM 23 C17 MOL A 1 13.132 24.610 16.344 1.00 0.00 C
HETATM 24 C18 MOL A 1 13.922 25.675 15.817 1.00 0.00 C
HETATM 25 C19 MOL A 1 14.863 25.337 14.834 1.00 0.00 C
HETATM 26 N5 MOL A 1 12.151 25.004 17.251 1.00 0.00 N
HETATM 27 C20 MOL A 1 11.328 26.100 17.198 1.00 0.00 C
HETATM 28 O2 MOL A 1 11.274 26.909 16.303 1.00 0.00 O
HETATM 29 C21 MOL A 1 10.457 26.251 18.432 1.00 0.00 C
HETATM 30 C22 MOL A 1 9.518 25.106 18.682 1.00 0.00 C
HETATM 31 C23 MOL A 1 8.949 26.412 18.264 1.00 0.00 C
HETATM 32 H1 MOL A 1 18.574 22.888 12.114 1.00 0.00 H
HETATM 33 H2 MOL A 1 17.599 24.164 11.424 1.00 0.00 H
HETATM 34 H3 MOL A 1 22.228 28.071 12.723 1.00 0.00 H
HETATM 35 H4 MOL A 1 20.451 29.979 12.345 1.00 0.00 H
HETATM 36 H5 MOL A 1 18.134 29.263 11.795 1.00 0.00 H
HETATM 37 H6 MOL A 1 17.567 26.884 11.554 1.00 0.00 H
HETATM 38 H7 MOL A 1 15.931 22.685 11.514 1.00 0.00 H
HETATM 39 H8 MOL A 1 14.421 22.878 12.390 1.00 0.00 H
HETATM 40 H9 MOL A 1 15.721 23.579 9.315 1.00 0.00 H
HETATM 41 H10 MOL A 1 14.836 25.735 7.902 1.00 0.00 H
HETATM 42 H11 MOL A 1 13.906 26.136 12.355 1.00 0.00 H
HETATM 43 H12 MOL A 1 14.535 21.953 14.702 1.00 0.00 H
HETATM 44 H13 MOL A 1 12.657 22.506 16.377 1.00 0.00 H
HETATM 45 H14 MOL A 1 13.714 26.711 16.067 1.00 0.00 H
HETATM 46 H15 MOL A 1 15.419 26.131 14.343 1.00 0.00 H
HETATM 47 H16 MOL A 1 11.935 24.395 18.031 1.00 0.00 H
HETATM 48 H17 MOL A 1 10.910 26.754 19.282 1.00 0.00 H
HETATM 49 H18 MOL A 1 9.265 24.314 17.982 1.00 0.00 H
HETATM 50 H19 MOL A 1 9.418 24.731 19.697 1.00 0.00 H
HETATM 51 H20 MOL A 1 8.442 27.128 18.905 1.00 0.00 H
HETATM 52 H21 MOL A 1 8.630 26.504 17.229 1.00 0.00 H
ENDMDL
MODEL 8
HETATM 1 O1 MOL A 1 19.408 29.450 16.440 1.00 0.00 O
HETATM 2 C1 MOL A 1 19.921 28.911 15.538 1.00 0.00 C
HETATM 3 C2 MOL A 1 21.257 29.422 14.938 1.00 0.00 C
HETATM 4 N1 MOL A 1 21.795 30.697 15.373 1.00 0.00 N
HETATM 5 N2 MOL A 1 22.889 30.708 16.147 1.00 0.00 N
HETATM 6 N3 MOL A 1 22.914 31.963 16.664 1.00 0.00 N
HETATM 7 C3 MOL A 1 21.852 32.682 16.241 1.00 0.00 C
HETATM 8 C4 MOL A 1 21.575 34.022 16.531 1.00 0.00 C
HETATM 9 C5 MOL A 1 20.406 34.516 15.935 1.00 0.00 C
HETATM 10 C6 MOL A 1 19.629 33.757 15.054 1.00 0.00 C
HETATM 11 C7 MOL A 1 20.080 32.473 14.701 1.00 0.00 C
HETATM 12 C8 MOL A 1 21.123 31.899 15.420 1.00 0.00 C
HETATM 13 N4 MOL A 1 19.438 27.712 15.064 1.00 0.00 N
HETATM 14 C9 MOL A 1 19.825 27.283 13.692 1.00 0.00 C
HETATM 15 C10 MOL A 1 19.219 28.146 12.588 1.00 0.00 C
HETATM 16 C11 MOL A 1 19.039 27.515 11.341 1.00 0.00 C
HETATM 17 C12 MOL A 1 18.436 28.243 10.314 1.00 0.00 C
HETATM 18 S1 MOL A 1 18.028 29.882 10.957 1.00 0.00 S
HETATM 19 C13 MOL A 1 18.845 29.459 12.514 1.00 0.00 C
HETATM 20 C14 MOL A 1 18.248 27.073 15.552 1.00 0.00 C
HETATM 21 C15 MOL A 1 18.191 25.815 16.259 1.00 0.00 C
HETATM 22 C16 MOL A 1 16.952 25.345 16.759 1.00 0.00 C
HETATM 23 C17 MOL A 1 15.773 26.089 16.593 1.00 0.00 C
HETATM 24 C18 MOL A 1 15.833 27.290 15.874 1.00 0.00 C
HETATM 25 C19 MOL A 1 17.028 27.766 15.406 1.00 0.00 C
HETATM 26 N5 MOL A 1 14.588 25.705 17.216 1.00 0.00 N
HETATM 27 C20 MOL A 1 14.373 25.172 18.487 1.00 0.00 C
HETATM 28 O2 MOL A 1 15.250 24.916 19.262 1.00 0.00 O
HETATM 29 C21 MOL A 1 12.901 24.967 18.898 1.00 0.00 C
HETATM 30 C22 MOL A 1 12.065 26.175 18.724 1.00 0.00 C
HETATM 31 C23 MOL A 1 12.409 25.647 20.114 1.00 0.00 C
HETATM 32 H1 MOL A 1 22.056 28.678 15.037 1.00 0.00 H
HETATM 33 H2 MOL A 1 21.195 29.572 13.853 1.00 0.00 H
HETATM 34 H3 MOL A 1 22.154 34.489 17.322 1.00 0.00 H
HETATM 35 H4 MOL A 1 20.029 35.446 16.352 1.00 0.00 H
HETATM 36 H5 MOL A 1 18.713 34.249 14.739 1.00 0.00 H
HETATM 37 H6 MOL A 1 19.465 31.871 14.039 1.00 0.00 H
HETATM 38 H7 MOL A 1 20.916 27.353 13.607 1.00 0.00 H
HETATM 39 H8 MOL A 1 19.691 26.200 13.585 1.00 0.00 H
HETATM 40 H9 MOL A 1 19.271 26.468 11.185 1.00 0.00 H
HETATM 41 H10 MOL A 1 18.264 27.930 9.293 1.00 0.00 H
HETATM 42 H11 MOL A 1 18.872 30.275 13.223 1.00 0.00 H
HETATM 43 H12 MOL A 1 19.064 25.249 16.570 1.00 0.00 H
HETATM 44 H13 MOL A 1 16.962 24.370 17.235 1.00 0.00 H
HETATM 45 H14 MOL A 1 14.923 27.848 15.672 1.00 0.00 H
HETATM 46 H15 MOL A 1 17.014 28.661 14.791 1.00 0.00 H
HETATM 47 H16 MOL A 1 13.736 25.932 16.717 1.00 0.00 H
HETATM 48 H17 MOL A 1 12.528 24.017 18.525 1.00 0.00 H
HETATM 49 H18 MOL A 1 12.603 27.072 18.428 1.00 0.00 H
HETATM 50 H19 MOL A 1 11.025 26.177 18.405 1.00 0.00 H
HETATM 51 H20 MOL A 1 11.569 25.214 20.651 1.00 0.00 H
HETATM 52 H21 MOL A 1 13.258 26.093 20.624 1.00 0.00 H
ENDMDL
MODEL 9
HETATM 1 O1 MOL A 1 21.956 31.338 11.726 1.00 0.00 O
HETATM 2 C1 MOL A 1 21.453 32.087 10.902 1.00 0.00 C
HETATM 3 C2 MOL A 1 22.361 32.877 9.958 1.00 0.00 C
HETATM 4 N1 MOL A 1 23.639 33.292 10.673 1.00 0.00 N
HETATM 5 N2 MOL A 1 24.826 32.556 10.472 1.00 0.00 N
HETATM 6 N3 MOL A 1 25.809 32.987 11.233 1.00 0.00 N
HETATM 7 C3 MOL A 1 25.309 33.970 11.988 1.00 0.00 C
HETATM 8 C4 MOL A 1 25.895 34.765 12.997 1.00 0.00 C
HETATM 9 C5 MOL A 1 25.097 35.658 13.721 1.00 0.00 C
HETATM 10 C6 MOL A 1 23.740 35.803 13.418 1.00 0.00 C
HETATM 11 C7 MOL A 1 23.084 35.001 12.438 1.00 0.00 C
HETATM 12 C8 MOL A 1 23.954 34.165 11.722 1.00 0.00 C
HETATM 13 N4 MOL A 1 20.079 32.145 10.831 1.00 0.00 N
HETATM 14 C9 MOL A 1 19.460 32.849 9.693 1.00 0.00 C
HETATM 15 C10 MOL A 1 18.660 33.979 10.214 1.00 0.00 C
HETATM 16 C11 MOL A 1 19.371 35.137 10.730 1.00 0.00 C
HETATM 17 C12 MOL A 1 18.568 36.032 11.342 1.00 0.00 C
HETATM 18 S1 MOL A 1 16.959 35.400 11.302 1.00 0.00 S
HETATM 19 C13 MOL A 1 17.325 33.943 10.522 1.00 0.00 C
HETATM 20 C14 MOL A 1 19.256 31.694 11.889 1.00 0.00 C
HETATM 21 C15 MOL A 1 18.330 30.662 11.559 1.00 0.00 C
HETATM 22 C16 MOL A 1 17.261 30.358 12.479 1.00 0.00 C
HETATM 23 C17 MOL A 1 17.306 30.907 13.784 1.00 0.00 C
HETATM 24 C18 MOL A 1 18.338 31.780 14.086 1.00 0.00 C
HETATM 25 C19 MOL A 1 19.260 32.284 13.133 1.00 0.00 C
HETATM 26 N5 MOL A 1 16.337 30.537 14.728 1.00 0.00 N
HETATM 27 C20 MOL A 1 15.906 29.232 15.005 1.00 0.00 C
HETATM 28 O2 MOL A 1 16.231 28.258 14.309 1.00 0.00 O
HETATM 29 C21 MOL A 1 15.113 29.073 16.281 1.00 0.00 C
HETATM 30 C22 MOL A 1 14.322 27.799 16.515 1.00 0.00 C
HETATM 31 C23 MOL A 1 13.593 29.050 16.312 1.00 0.00 C
HETATM 32 H1 MOL A 1 22.443 32.229 9.076 1.00 0.00 H
HETATM 33 H2 MOL A 1 21.937 33.830 9.617 1.00 0.00 H
HETATM 34 H3 MOL A 1 26.953 34.613 13.190 1.00 0.00 H
HETATM 35 H4 MOL A 1 25.632 36.263 14.447 1.00 0.00 H
HETATM 36 H5 MOL A 1 23.056 36.401 14.013 1.00 0.00 H
HETATM 37 H6 MOL A 1 22.003 35.037 12.334 1.00 0.00 H
HETATM 38 H7 MOL A 1 20.056 33.199 8.841 1.00 0.00 H
HETATM 39 H8 MOL A 1 18.653 32.230 9.282 1.00 0.00 H
HETATM 40 H9 MOL A 1 20.446 35.249 10.653 1.00 0.00 H
HETATM 41 H10 MOL A 1 18.767 36.994 11.797 1.00 0.00 H
HETATM 42 H11 MOL A 1 16.649 33.173 10.176 1.00 0.00 H
HETATM 43 H12 MOL A 1 18.279 30.289 10.540 1.00 0.00 H
HETATM 44 H13 MOL A 1 16.475 29.675 12.169 1.00 0.00 H
HETATM 45 H14 MOL A 1 18.458 32.294 15.035 1.00 0.00 H
HETATM 46 H15 MOL A 1 19.955 33.071 13.410 1.00 0.00 H
HETATM 47 H16 MOL A 1 16.103 31.207 15.451 1.00 0.00 H
HETATM 48 H17 MOL A 1 15.558 29.561 17.144 1.00 0.00 H
HETATM 49 H18 MOL A 1 14.142 27.068 15.730 1.00 0.00 H
HETATM 50 H19 MOL A 1 14.242 27.349 17.501 1.00 0.00 H
HETATM 51 H20 MOL A 1 13.223 29.466 17.246 1.00 0.00 H
HETATM 52 H21 MOL A 1 13.012 29.323 15.435 1.00 0.00 H
ENDMDL
MODEL 10
HETATM 1 O1 MOL A 1 18.814 26.948 8.395 1.00 0.00 O
HETATM 2 C1 MOL A 1 18.474 28.080 8.556 1.00 0.00 C
HETATM 3 C2 MOL A 1 19.324 29.329 8.004 1.00 0.00 C
HETATM 4 N1 MOL A 1 20.571 28.930 7.284 1.00 0.00 N
HETATM 5 N2 MOL A 1 20.597 28.138 6.103 1.00 0.00 N
HETATM 6 N3 MOL A 1 21.832 28.042 5.747 1.00 0.00 N
HETATM 7 C3 MOL A 1 22.613 28.599 6.753 1.00 0.00 C
HETATM 8 C4 MOL A 1 23.959 28.519 6.966 1.00 0.00 C
HETATM 9 C5 MOL A 1 24.549 29.154 8.035 1.00 0.00 C
HETATM 10 C6 MOL A 1 23.758 29.829 8.982 1.00 0.00 C
HETATM 11 C7 MOL A 1 22.349 29.736 8.884 1.00 0.00 C
HETATM 12 C8 MOL A 1 21.863 29.220 7.657 1.00 0.00 C
HETATM 13 N4 MOL A 1 17.279 28.303 9.345 1.00 0.00 N
HETATM 14 C9 MOL A 1 16.737 29.652 9.447 1.00 0.00 C
HETATM 15 C10 MOL A 1 17.494 30.407 10.489 1.00 0.00 C
HETATM 16 C11 MOL A 1 18.309 31.593 10.202 1.00 0.00 C
HETATM 17 C12 MOL A 1 19.105 32.078 11.255 1.00 0.00 C
HETATM 18 S1 MOL A 1 18.900 31.028 12.591 1.00 0.00 S
HETATM 19 C13 MOL A 1 17.846 29.877 11.728 1.00 0.00 C
HETATM 20 C14 MOL A 1 16.650 27.217 9.957 1.00 0.00 C
HETATM 21 C15 MOL A 1 15.285 26.965 9.695 1.00 0.00 C
HETATM 22 C16 MOL A 1 14.585 25.890 10.336 1.00 0.00 C
HETATM 23 C17 MOL A 1 15.302 25.014 11.177 1.00 0.00 C
HETATM 24 C18 MOL A 1 16.666 25.156 11.236 1.00 0.00 C
HETATM 25 C19 MOL A 1 17.354 26.240 10.704 1.00 0.00 C
HETATM 26 N5 MOL A 1 14.642 23.960 11.868 1.00 0.00 N
HETATM 27 C20 MOL A 1 13.424 24.021 12.523 1.00 0.00 C
HETATM 28 O2 MOL A 1 12.691 24.953 12.602 1.00 0.00 O
HETATM 29 C21 MOL A 1 13.013 22.706 13.159 1.00 0.00 C
HETATM 30 C22 MOL A 1 11.600 22.488 13.618 1.00 0.00 C
HETATM 31 C23 MOL A 1 12.743 22.593 14.642 1.00 0.00 C
HETATM 32 H1 MOL A 1 18.672 30.023 7.459 1.00 0.00 H
HETATM 33 H2 MOL A 1 19.640 29.918 8.874 1.00 0.00 H
HETATM 34 H3 MOL A 1 24.510 28.053 6.154 1.00 0.00 H
HETATM 35 H4 MOL A 1 25.629 29.090 8.126 1.00 0.00 H
HETATM 36 H5 MOL A 1 24.082 30.375 9.864 1.00 0.00 H
HETATM 37 H6 MOL A 1 21.662 29.917 9.705 1.00 0.00 H
HETATM 38 H7 MOL A 1 16.760 30.233 8.517 1.00 0.00 H
HETATM 39 H8 MOL A 1 15.709 29.608 9.828 1.00 0.00 H
HETATM 40 H9 MOL A 1 18.454 31.943 9.187 1.00 0.00 H
HETATM 41 H10 MOL A 1 19.796 32.907 11.187 1.00 0.00 H
HETATM 42 H11 MOL A 1 17.499 29.008 12.271 1.00 0.00 H
HETATM 43 H12 MOL A 1 14.673 27.670 9.140 1.00 0.00 H
HETATM 44 H13 MOL A 1 13.569 25.638 10.049 1.00 0.00 H
HETATM 45 H14 MOL A 1 17.225 24.561 11.951 1.00 0.00 H
HETATM 46 H15 MOL A 1 18.407 26.331 10.955 1.00 0.00 H
HETATM 47 H16 MOL A 1 15.177 23.113 12.017 1.00 0.00 H
HETATM 48 H17 MOL A 1 13.625 21.853 12.878 1.00 0.00 H
HETATM 49 H18 MOL A 1 10.872 23.295 13.598 1.00 0.00 H
HETATM 50 H19 MOL A 1 11.151 21.506 13.492 1.00 0.00 H
HETATM 51 H20 MOL A 1 13.066 21.675 15.126 1.00 0.00 H
HETATM 52 H21 MOL A 1 12.750 23.489 15.257 1.00 0.00 H
ENDMDL
MODEL 11
HETATM 1 O1 MOL A 1 21.333 26.981 5.784 1.00 0.00 O
HETATM 2 C1 MOL A 1 21.516 27.978 6.521 1.00 0.00 C
HETATM 3 C2 MOL A 1 22.449 29.173 6.199 1.00 0.00 C
HETATM 4 N1 MOL A 1 23.177 28.950 4.854 1.00 0.00 N
HETATM 5 N2 MOL A 1 22.863 29.630 3.742 1.00 0.00 N
HETATM 6 N3 MOL A 1 23.621 29.158 2.744 1.00 0.00 N
HETATM 7 C3 MOL A 1 24.530 28.259 3.258 1.00 0.00 C
HETATM 8 C4 MOL A 1 25.456 27.437 2.666 1.00 0.00 C
HETATM 9 C5 MOL A 1 26.227 26.573 3.485 1.00 0.00 C
HETATM 10 C6 MOL A 1 26.080 26.582 4.865 1.00 0.00 C
HETATM 11 C7 MOL A 1 24.988 27.297 5.471 1.00 0.00 C
HETATM 12 C8 MOL A 1 24.242 28.120 4.604 1.00 0.00 C
HETATM 13 N4 MOL A 1 20.852 28.098 7.754 1.00 0.00 N
HETATM 14 C9 MOL A 1 20.907 29.289 8.583 1.00 0.00 C
HETATM 15 C10 MOL A 1 19.951 29.325 9.709 1.00 0.00 C
HETATM 16 C11 MOL A 1 20.430 29.024 10.999 1.00 0.00 C
HETATM 17 C12 MOL A 1 19.460 28.968 11.944 1.00 0.00 C
HETATM 18 S1 MOL A 1 17.872 29.464 11.230 1.00 0.00 S
HETATM 19 C13 MOL A 1 18.612 29.670 9.658 1.00 0.00 C
HETATM 20 C14 MOL A 1 20.046 27.035 8.200 1.00 0.00 C
HETATM 21 C15 MOL A 1 18.734 27.066 7.804 1.00 0.00 C
HETATM 22 C16 MOL A 1 17.873 26.049 8.290 1.00 0.00 C
HETATM 23 C17 MOL A 1 18.267 25.187 9.282 1.00 0.00 C
HETATM 24 C18 MOL A 1 19.608 25.245 9.669 1.00 0.00 C
HETATM 25 C19 MOL A 1 20.530 26.105 9.134 1.00 0.00 C
HETATM 26 N5 MOL A 1 17.341 24.206 9.705 1.00 0.00 N
HETATM 27 C20 MOL A 1 17.607 22.978 10.220 1.00 0.00 C
HETATM 28 O2 MOL A 1 18.637 22.412 9.980 1.00 0.00 O
HETATM 29 C21 MOL A 1 16.540 22.157 10.939 1.00 0.00 C
HETATM 30 C22 MOL A 1 15.088 22.391 10.717 1.00 0.00 C
HETATM 31 C23 MOL A 1 15.766 22.870 12.030 1.00 0.00 C
HETATM 32 H1 MOL A 1 21.859 30.098 6.187 1.00 0.00 H
HETATM 33 H2 MOL A 1 23.142 29.414 7.014 1.00 0.00 H
HETATM 34 H3 MOL A 1 25.601 27.468 1.590 1.00 0.00 H
HETATM 35 H4 MOL A 1 27.069 26.109 2.978 1.00 0.00 H
HETATM 36 H5 MOL A 1 26.836 26.014 5.401 1.00 0.00 H
HETATM 37 H6 MOL A 1 24.789 27.294 6.539 1.00 0.00 H
HETATM 38 H7 MOL A 1 21.946 29.494 8.868 1.00 0.00 H
HETATM 39 H8 MOL A 1 20.620 30.113 7.918 1.00 0.00 H
HETATM 40 H9 MOL A 1 21.483 28.817 11.150 1.00 0.00 H
HETATM 41 H10 MOL A 1 19.460 28.717 12.996 1.00 0.00 H
HETATM 42 H11 MOL A 1 18.024 30.011 8.816 1.00 0.00 H
HETATM 43 H12 MOL A 1 18.330 27.897 7.233 1.00 0.00 H
HETATM 44 H13 MOL A 1 16.855 26.024 7.912 1.00 0.00 H
HETATM 45 H14 MOL A 1 20.064 24.460 10.266 1.00 0.00 H
HETATM 46 H15 MOL A 1 21.544 26.136 9.521 1.00 0.00 H
HETATM 47 H16 MOL A 1 16.486 24.633 10.040 1.00 0.00 H
HETATM 48 H17 MOL A 1 16.818 21.110 11.029 1.00 0.00 H
HETATM 49 H18 MOL A 1 14.852 23.070 9.901 1.00 0.00 H
HETATM 50 H19 MOL A 1 14.414 21.539 10.742 1.00 0.00 H
HETATM 51 H20 MOL A 1 15.570 22.275 12.918 1.00 0.00 H
HETATM 52 H21 MOL A 1 16.016 23.905 12.249 1.00 0.00 H
ENDMDL
MODEL 12
HETATM 1 O1 MOL A 1 20.028 26.706 7.091 1.00 0.00 O
HETATM 2 C1 MOL A 1 20.608 27.708 7.447 1.00 0.00 C
HETATM 3 C2 MOL A 1 21.281 28.680 6.491 1.00 0.00 C
HETATM 4 N1 MOL A 1 21.528 28.079 5.211 1.00 0.00 N
HETATM 5 N2 MOL A 1 20.604 28.081 4.241 1.00 0.00 N
HETATM 6 N3 MOL A 1 20.929 27.223 3.246 1.00 0.00 N
HETATM 7 C3 MOL A 1 21.963 26.468 3.691 1.00 0.00 C
HETATM 8 C4 MOL A 1 22.632 25.502 2.996 1.00 0.00 C
HETATM 9 C5 MOL A 1 23.667 24.792 3.687 1.00 0.00 C
HETATM 10 C6 MOL A 1 24.063 25.294 4.979 1.00 0.00 C
HETATM 11 C7 MOL A 1 23.382 26.328 5.608 1.00 0.00 C
HETATM 12 C8 MOL A 1 22.310 26.938 4.943 1.00 0.00 C
HETATM 13 N4 MOL A 1 20.658 28.012 8.819 1.00 0.00 N
HETATM 14 C9 MOL A 1 21.072 29.352 9.351 1.00 0.00 C
HETATM 15 C10 MOL A 1 22.389 29.426 10.060 1.00 0.00 C
HETATM 16 C11 MOL A 1 23.548 30.026 9.508 1.00 0.00 C
HETATM 17 C12 MOL A 1 24.639 29.999 10.328 1.00 0.00 C
HETATM 18 S1 MOL A 1 24.225 29.140 11.823 1.00 0.00 S
HETATM 19 C13 MOL A 1 22.566 28.820 11.272 1.00 0.00 C
HETATM 20 C14 MOL A 1 19.945 27.158 9.706 1.00 0.00 C
HETATM 21 C15 MOL A 1 18.559 27.234 9.837 1.00 0.00 C
HETATM 22 C16 MOL A 1 17.895 26.279 10.572 1.00 0.00 C
HETATM 23 C17 MOL A 1 18.475 25.177 11.096 1.00 0.00 C
HETATM 24 C18 MOL A 1 19.861 25.063 10.971 1.00 0.00 C
HETATM 25 C19 MOL A 1 20.566 26.043 10.225 1.00 0.00 C
HETATM 26 N5 MOL A 1 17.610 24.146 11.665 1.00 0.00 N
HETATM 27 C20 MOL A 1 16.644 23.286 11.045 1.00 0.00 C
HETATM 28 O2 MOL A 1 16.383 23.324 9.889 1.00 0.00 O
HETATM 29 C21 MOL A 1 16.059 22.279 11.991 1.00 0.00 C
HETATM 30 C22 MOL A 1 14.748 22.670 12.804 1.00 0.00 C
HETATM 31 C23 MOL A 1 16.063 22.671 13.522 1.00 0.00 C
HETATM 32 H1 MOL A 1 20.636 29.536 6.260 1.00 0.00 H
HETATM 33 H2 MOL A 1 22.277 28.965 6.850 1.00 0.00 H
HETATM 34 H3 MOL A 1 22.397 25.185 1.984 1.00 0.00 H
HETATM 35 H4 MOL A 1 24.237 23.994 3.221 1.00 0.00 H
HETATM 36 H5 MOL A 1 24.813 24.756 5.551 1.00 0.00 H
HETATM 37 H6 MOL A 1 23.761 26.767 6.527 1.00 0.00 H
HETATM 38 H7 MOL A 1 20.977 30.073 8.530 1.00 0.00 H
HETATM 39 H8 MOL A 1 20.218 29.591 9.996 1.00 0.00 H
HETATM 40 H9 MOL A 1 23.603 30.535 8.553 1.00 0.00 H
HETATM 41 H10 MOL A 1 25.593 30.442 10.072 1.00 0.00 H
HETATM 42 H11 MOL A 1 21.894 28.252 11.900 1.00 0.00 H
HETATM 43 H12 MOL A 1 17.997 28.002 9.313 1.00 0.00 H
HETATM 44 H13 MOL A 1 16.813 26.332 10.644 1.00 0.00 H
HETATM 45 H14 MOL A 1 20.318 24.137 11.306 1.00 0.00 H
HETATM 46 H15 MOL A 1 21.615 25.896 9.983 1.00 0.00 H
HETATM 47 H16 MOL A 1 17.838 23.912 12.624 1.00 0.00 H
HETATM 48 H17 MOL A 1 16.187 21.252 11.659 1.00 0.00 H
HETATM 49 H18 MOL A 1 14.187 23.571 12.570 1.00 0.00 H
HETATM 50 H19 MOL A 1 14.026 21.877 12.983 1.00 0.00 H
HETATM 51 H20 MOL A 1 16.364 21.785 14.075 1.00 0.00 H
HETATM 52 H21 MOL A 1 16.429 23.592 13.969 1.00 0.00 H
ENDMDL
MODEL 13
HETATM 1 O1 MOL A 1 22.199 24.346 4.104 1.00 0.00 O
HETATM 2 C1 MOL A 1 22.845 25.401 4.111 1.00 0.00 C
HETATM 3 C2 MOL A 1 23.192 26.006 2.780 1.00 0.00 C
HETATM 4 N1 MOL A 1 24.375 25.420 2.143 1.00 0.00 N
HETATM 5 N2 MOL A 1 24.554 24.042 1.941 1.00 0.00 N
HETATM 6 N3 MOL A 1 25.695 23.860 1.306 1.00 0.00 N
HETATM 7 C3 MOL A 1 26.230 25.073 1.049 1.00 0.00 C
HETATM 8 C4 MOL A 1 27.500 25.339 0.519 1.00 0.00 C
HETATM 9 C5 MOL A 1 27.919 26.680 0.554 1.00 0.00 C
HETATM 10 C6 MOL A 1 27.063 27.663 1.034 1.00 0.00 C
HETATM 11 C7 MOL A 1 25.866 27.384 1.584 1.00 0.00 C
HETATM 12 C8 MOL A 1 25.478 26.051 1.668 1.00 0.00 C
HETATM 13 N4 MOL A 1 22.960 26.139 5.210 1.00 0.00 N
HETATM 14 C9 MOL A 1 24.109 26.956 5.447 1.00 0.00 C
HETATM 15 C10 MOL A 1 23.980 28.418 5.785 1.00 0.00 C
HETATM 16 C11 MOL A 1 23.605 28.791 7.108 1.00 0.00 C
HETATM 17 C12 MOL A 1 23.681 30.103 7.322 1.00 0.00 C
HETATM 18 S1 MOL A 1 24.337 30.927 5.900 1.00 0.00 S
HETATM 19 C13 MOL A 1 24.427 29.433 4.935 1.00 0.00 C
HETATM 20 C14 MOL A 1 22.197 25.892 6.452 1.00 0.00 C
HETATM 21 C15 MOL A 1 21.034 26.685 6.667 1.00 0.00 C
HETATM 22 C16 MOL A 1 20.317 26.499 7.865 1.00 0.00 C
HETATM 23 C17 MOL A 1 20.634 25.490 8.801 1.00 0.00 C
HETATM 24 C18 MOL A 1 21.757 24.705 8.525 1.00 0.00 C
HETATM 25 C19 MOL A 1 22.591 24.894 7.382 1.00 0.00 C
HETATM 26 N5 MOL A 1 19.997 25.335 10.069 1.00 0.00 N
HETATM 27 C20 MOL A 1 19.744 26.299 11.048 1.00 0.00 C
HETATM 28 O2 MOL A 1 19.983 27.476 10.930 1.00 0.00 O
HETATM 29 C21 MOL A 1 18.958 25.796 12.263 1.00 0.00 C
HETATM 30 C22 MOL A 1 17.896 24.778 12.147 1.00 0.00 C
HETATM 31 C23 MOL A 1 17.559 26.208 12.446 1.00 0.00 C
HETATM 32 H1 MOL A 1 22.357 25.748 2.117 1.00 0.00 H
HETATM 33 H2 MOL A 1 23.243 27.093 2.912 1.00 0.00 H
HETATM 34 H3 MOL A 1 28.008 24.484 0.084 1.00 0.00 H
HETATM 35 H4 MOL A 1 28.884 27.082 0.263 1.00 0.00 H
HETATM 36 H5 MOL A 1 27.390 28.690 1.166 1.00 0.00 H
HETATM 37 H6 MOL A 1 25.232 28.203 1.911 1.00 0.00 H
HETATM 38 H7 MOL A 1 24.584 26.560 6.352 1.00 0.00 H
HETATM 39 H8 MOL A 1 24.883 26.826 4.681 1.00 0.00 H
HETATM 40 H9 MOL A 1 23.402 28.049 7.871 1.00 0.00 H
HETATM 41 H10 MOL A 1 23.443 30.578 8.264 1.00 0.00 H
HETATM 42 H11 MOL A 1 24.675 29.422 3.882 1.00 0.00 H
HETATM 43 H12 MOL A 1 20.853 27.547 6.032 1.00 0.00 H
HETATM 44 H13 MOL A 1 19.447 27.124 8.043 1.00 0.00 H
HETATM 45 H14 MOL A 1 21.980 23.976 9.298 1.00 0.00 H
HETATM 46 H15 MOL A 1 23.486 24.323 7.155 1.00 0.00 H
HETATM 47 H16 MOL A 1 20.004 24.362 10.350 1.00 0.00 H
HETATM 48 H17 MOL A 1 19.589 25.581 13.122 1.00 0.00 H
HETATM 49 H18 MOL A 1 17.455 24.454 11.207 1.00 0.00 H
HETATM 50 H19 MOL A 1 17.793 24.110 12.998 1.00 0.00 H
HETATM 51 H20 MOL A 1 17.418 26.564 13.463 1.00 0.00 H
HETATM 52 H21 MOL A 1 17.141 26.830 11.658 1.00 0.00 H
ENDMDL
MODEL 14
HETATM 1 O1 MOL A 1 21.203 30.023 6.218 1.00 0.00 O
HETATM 2 C1 MOL A 1 22.109 30.687 5.792 1.00 0.00 C
HETATM 3 C2 MOL A 1 21.720 31.607 4.582 1.00 0.00 C
HETATM 4 N1 MOL A 1 21.716 30.901 3.301 1.00 0.00 N
HETATM 5 N2 MOL A 1 20.636 30.136 2.909 1.00 0.00 N
HETATM 6 N3 MOL A 1 20.834 29.712 1.709 1.00 0.00 N
HETATM 7 C3 MOL A 1 21.987 30.218 1.307 1.00 0.00 C
HETATM 8 C4 MOL A 1 22.644 29.925 0.080 1.00 0.00 C
HETATM 9 C5 MOL A 1 23.920 30.505 -0.093 1.00 0.00 C
HETATM 10 C6 MOL A 1 24.535 31.334 0.922 1.00 0.00 C
HETATM 11 C7 MOL A 1 23.826 31.598 2.087 1.00 0.00 C
HETATM 12 C8 MOL A 1 22.560 31.032 2.246 1.00 0.00 C
HETATM 13 N4 MOL A 1 23.401 30.588 6.305 1.00 0.00 N
HETATM 14 C9 MOL A 1 24.523 31.430 5.873 1.00 0.00 C
HETATM 15 C10 MOL A 1 25.729 30.589 5.595 1.00 0.00 C
HETATM 16 C11 MOL A 1 25.725 29.627 4.577 1.00 0.00 C
HETATM 17 C12 MOL A 1 26.867 28.851 4.557 1.00 0.00 C
HETATM 18 S1 MOL A 1 28.140 29.641 5.515 1.00 0.00 S
HETATM 19 C13 MOL A 1 26.924 30.685 6.324 1.00 0.00 C
HETATM 20 C14 MOL A 1 23.690 29.910 7.557 1.00 0.00 C
HETATM 21 C15 MOL A 1 23.550 30.526 8.799 1.00 0.00 C
HETATM 22 C16 MOL A 1 23.971 29.896 9.950 1.00 0.00 C
HETATM 23 C17 MOL A 1 24.453 28.606 9.876 1.00 0.00 C
HETATM 24 C18 MOL A 1 24.547 27.887 8.650 1.00 0.00 C
HETATM 25 C19 MOL A 1 24.098 28.547 7.518 1.00 0.00 C
HETATM 26 N5 MOL A 1 25.092 28.062 10.999 1.00 0.00 N
HETATM 27 C20 MOL A 1 24.767 28.212 12.368 1.00 0.00 C
HETATM 28 O2 MOL A 1 23.798 28.900 12.741 1.00 0.00 O
HETATM 29 C21 MOL A 1 25.809 27.613 13.267 1.00 0.00 C
HETATM 30 C22 MOL A 1 25.711 27.982 14.728 1.00 0.00 C
HETATM 31 C23 MOL A 1 26.780 28.585 13.888 1.00 0.00 C
HETATM 32 H1 MOL A 1 20.707 31.929 4.850 1.00 0.00 H
HETATM 33 H2 MOL A 1 22.394 32.470 4.508 1.00 0.00 H
HETATM 34 H3 MOL A 1 22.155 29.277 -0.642 1.00 0.00 H
HETATM 35 H4 MOL A 1 24.482 30.318 -1.003 1.00 0.00 H
HETATM 36 H5 MOL A 1 25.542 31.697 0.742 1.00 0.00 H
HETATM 37 H6 MOL A 1 24.198 32.328 2.799 1.00 0.00 H
HETATM 38 H7 MOL A 1 24.310 32.111 5.039 1.00 0.00 H
HETATM 39 H8 MOL A 1 24.665 32.095 6.734 1.00 0.00 H
HETATM 40 H9 MOL A 1 24.890 29.522 3.895 1.00 0.00 H
HETATM 41 H10 MOL A 1 27.073 27.960 3.980 1.00 0.00 H
HETATM 42 H11 MOL A 1 27.334 31.308 7.108 1.00 0.00 H
HETATM 43 H12 MOL A 1 23.165 31.541 8.801 1.00 0.00 H
HETATM 44 H13 MOL A 1 23.944 30.518 10.839 1.00 0.00 H
HETATM 45 H14 MOL A 1 24.886 26.856 8.608 1.00 0.00 H
HETATM 46 H15 MOL A 1 24.103 28.095 6.530 1.00 0.00 H
HETATM 47 H16 MOL A 1 25.858 27.487 10.671 1.00 0.00 H
HETATM 48 H17 MOL A 1 25.970 26.572 13.001 1.00 0.00 H
HETATM 49 H18 MOL A 1 24.915 28.637 15.072 1.00 0.00 H
HETATM 50 H19 MOL A 1 25.923 27.274 15.526 1.00 0.00 H
HETATM 51 H20 MOL A 1 27.824 28.296 13.974 1.00 0.00 H
HETATM 52 H21 MOL A 1 26.637 29.641 13.675 1.00 0.00 H
ENDMDL
MODEL 15
HETATM 1 O1 MOL A 1 21.229 26.531 8.520 1.00 0.00 O
HETATM 2 C1 MOL A 1 20.788 27.652 8.249 1.00 0.00 C
HETATM 3 C2 MOL A 1 20.283 27.855 6.799 1.00 0.00 C
HETATM 4 N1 MOL A 1 21.017 28.769 5.900 1.00 0.00 N
HETATM 5 N2 MOL A 1 22.354 28.572 5.537 1.00 0.00 N
HETATM 6 N3 MOL A 1 22.660 29.582 4.696 1.00 0.00 N
HETATM 7 C3 MOL A 1 21.573 30.209 4.363 1.00 0.00 C
HETATM 8 C4 MOL A 1 21.356 31.171 3.382 1.00 0.00 C
HETATM 9 C5 MOL A 1 20.041 31.455 3.054 1.00 0.00 C
HETATM 10 C6 MOL A 1 18.949 31.017 3.822 1.00 0.00 C
HETATM 11 C7 MOL A 1 19.179 30.158 4.934 1.00 0.00 C
HETATM 12 C8 MOL A 1 20.508 29.718 5.058 1.00 0.00 C
HETATM 13 N4 MOL A 1 20.731 28.740 9.093 1.00 0.00 N
HETATM 14 C9 MOL A 1 20.114 30.086 8.780 1.00 0.00 C
HETATM 15 C10 MOL A 1 20.943 31.074 7.980 1.00 0.00 C
HETATM 16 C11 MOL A 1 20.421 32.233 7.359 1.00 0.00 C
HETATM 17 C12 MOL A 1 21.358 33.036 6.798 1.00 0.00 C
HETATM 18 S1 MOL A 1 22.897 32.452 7.385 1.00 0.00 S
HETATM 19 C13 MOL A 1 22.279 31.002 8.007 1.00 0.00 C
HETATM 20 C14 MOL A 1 21.185 28.657 10.439 1.00 0.00 C
HETATM 21 C15 MOL A 1 20.318 28.749 11.487 1.00 0.00 C
HETATM 22 C16 MOL A 1 20.724 28.656 12.857 1.00 0.00 C
HETATM 23 C17 MOL A 1 22.119 28.389 13.133 1.00 0.00 C
HETATM 24 C18 MOL A 1 22.995 28.261 11.980 1.00 0.00 C
HETATM 25 C19 MOL A 1 22.491 28.350 10.690 1.00 0.00 C
HETATM 26 N5 MOL A 1 22.602 28.179 14.484 1.00 0.00 N
HETATM 27 C20 MOL A 1 22.098 28.635 15.694 1.00 0.00 C
HETATM 28 O2 MOL A 1 21.200 29.461 15.800 1.00 0.00 O
HETATM 29 C21 MOL A 1 22.749 28.119 16.883 1.00 0.00 C
HETATM 30 C22 MOL A 1 22.475 26.723 17.424 1.00 0.00 C
HETATM 31 C23 MOL A 1 21.825 27.943 18.112 1.00 0.00 C
HETATM 32 H1 MOL A 1 20.294 26.833 6.402 1.00 0.00 H
HETATM 33 H2 MOL A 1 19.234 28.173 6.797 1.00 0.00 H
HETATM 34 H3 MOL A 1 22.117 31.796 2.924 1.00 0.00 H
HETATM 35 H4 MOL A 1 19.830 32.137 2.236 1.00 0.00 H
HETATM 36 H5 MOL A 1 17.963 31.319 3.483 1.00 0.00 H
HETATM 37 H6 MOL A 1 18.315 29.823 5.501 1.00 0.00 H
HETATM 38 H7 MOL A 1 19.252 29.890 8.131 1.00 0.00 H
HETATM 39 H8 MOL A 1 19.668 30.488 9.698 1.00 0.00 H
HETATM 40 H9 MOL A 1 19.356 32.404 7.254 1.00 0.00 H
HETATM 41 H10 MOL A 1 21.265 33.957 6.238 1.00 0.00 H
HETATM 42 H11 MOL A 1 22.890 30.241 8.473 1.00 0.00 H
HETATM 43 H12 MOL A 1 19.257 28.933 11.351 1.00 0.00 H
HETATM 44 H13 MOL A 1 20.010 28.760 13.669 1.00 0.00 H
HETATM 45 H14 MOL A 1 24.050 28.037 12.111 1.00 0.00 H
HETATM 46 H15 MOL A 1 23.161 28.263 9.839 1.00 0.00 H
HETATM 47 H16 MOL A 1 23.506 27.731 14.576 1.00 0.00 H
HETATM 48 H17 MOL A 1 23.749 28.514 17.045 1.00 0.00 H
HETATM 49 H18 MOL A 1 21.723 26.069 16.991 1.00 0.00 H
HETATM 50 H19 MOL A 1 23.432 26.330 17.760 1.00 0.00 H
HETATM 51 H20 MOL A 1 22.182 28.294 19.077 1.00 0.00 H
HETATM 52 H21 MOL A 1 20.762 28.132 17.982 1.00 0.00 H
ENDMDL
MODEL 16
HETATM 1 O1 MOL A 1 21.896 27.572 6.572 1.00 0.00 O
HETATM 2 C1 MOL A 1 21.133 28.344 6.024 1.00 0.00 C
HETATM 3 C2 MOL A 1 21.620 28.626 4.599 1.00 0.00 C
HETATM 4 N1 MOL A 1 22.391 29.917 4.410 1.00 0.00 N
HETATM 5 N2 MOL A 1 23.176 30.508 5.355 1.00 0.00 N
HETATM 6 N3 MOL A 1 23.662 31.703 4.972 1.00 0.00 N
HETATM 7 C3 MOL A 1 23.251 31.809 3.657 1.00 0.00 C
HETATM 8 C4 MOL A 1 23.471 32.881 2.809 1.00 0.00 C
HETATM 9 C5 MOL A 1 22.912 32.801 1.496 1.00 0.00 C
HETATM 10 C6 MOL A 1 22.321 31.614 1.064 1.00 0.00 C
HETATM 11 C7 MOL A 1 21.991 30.562 1.998 1.00 0.00 C
HETATM 12 C8 MOL A 1 22.476 30.708 3.258 1.00 0.00 C
HETATM 13 N4 MOL A 1 20.100 28.952 6.568 1.00 0.00 N
HETATM 14 C9 MOL A 1 18.992 29.599 5.807 1.00 0.00 C
HETATM 15 C10 MOL A 1 19.505 31.015 5.366 1.00 0.00 C
HETATM 16 C11 MOL A 1 19.109 31.592 4.091 1.00 0.00 C
HETATM 17 C12 MOL A 1 19.785 32.784 3.894 1.00 0.00 C
HETATM 18 S1 MOL A 1 20.528 33.283 5.337 1.00 0.00 S
HETATM 19 C13 MOL A 1 20.110 31.829 6.212 1.00 0.00 C
HETATM 20 C14 MOL A 1 19.827 28.726 8.023 1.00 0.00 C
HETATM 21 C15 MOL A 1 18.615 28.189 8.439 1.00 0.00 C
HETATM 22 C16 MOL A 1 18.314 28.265 9.825 1.00 0.00 C
HETATM 23 C17 MOL A 1 19.238 28.744 10.683 1.00 0.00 C
HETATM 24 C18 MOL A 1 20.405 29.326 10.261 1.00 0.00 C
HETATM 25 C19 MOL A 1 20.813 29.275 8.914 1.00 0.00 C
HETATM 26 N5 MOL A 1 18.919 28.888 12.091 1.00 0.00 N
HETATM 27 C20 MOL A 1 19.067 27.863 12.993 1.00 0.00 C
HETATM 28 O2 MOL A 1 19.464 26.735 12.701 1.00 0.00 O
HETATM 29 C21 MOL A 1 18.604 28.289 14.436 1.00 0.00 C
HETATM 30 C22 MOL A 1 17.851 27.298 15.343 1.00 0.00 C
HETATM 31 C23 MOL A 1 17.130 28.471 14.772 1.00 0.00 C
HETATM 32 H1 MOL A 1 22.236 27.786 4.253 1.00 0.00 H
HETATM 33 H2 MOL A 1 20.729 28.574 3.961 1.00 0.00 H
HETATM 34 H3 MOL A 1 24.052 33.717 3.187 1.00 0.00 H
HETATM 35 H4 MOL A 1 23.074 33.653 0.842 1.00 0.00 H
HETATM 36 H5 MOL A 1 22.064 31.614 0.009 1.00 0.00 H
HETATM 37 H6 MOL A 1 21.533 29.620 1.712 1.00 0.00 H
HETATM 38 H7 MOL A 1 18.770 29.032 4.894 1.00 0.00 H
HETATM 39 H8 MOL A 1 18.090 29.763 6.408 1.00 0.00 H
HETATM 40 H9 MOL A 1 18.580 31.041 3.323 1.00 0.00 H
HETATM 41 H10 MOL A 1 19.909 33.392 3.007 1.00 0.00 H
HETATM 42 H11 MOL A 1 20.369 31.822 7.263 1.00 0.00 H
HETATM 43 H12 MOL A 1 17.816 27.897 7.763 1.00 0.00 H
HETATM 44 H13 MOL A 1 17.309 27.927 10.059 1.00 0.00 H
HETATM 45 H14 MOL A 1 21.054 29.694 11.050 1.00 0.00 H
HETATM 46 H15 MOL A 1 21.701 29.771 8.532 1.00 0.00 H
HETATM 47 H16 MOL A 1 18.745 29.834 12.408 1.00 0.00 H
HETATM 48 H17 MOL A 1 19.405 28.813 14.950 1.00 0.00 H
HETATM 49 H18 MOL A 1 17.660 26.320 14.910 1.00 0.00 H
HETATM 50 H19 MOL A 1 18.100 27.371 16.399 1.00 0.00 H
HETATM 51 H20 MOL A 1 16.902 29.222 15.525 1.00 0.00 H
HETATM 52 H21 MOL A 1 16.405 28.212 14.005 1.00 0.00 H
ENDMDL
MODEL 17
HETATM 1 O1 MOL A 1 23.739 28.712 6.183 1.00 0.00 O
HETATM 2 C1 MOL A 1 22.895 28.662 5.304 1.00 0.00 C
HETATM 3 C2 MOL A 1 23.453 28.742 3.918 1.00 0.00 C
HETATM 4 N1 MOL A 1 23.572 30.121 3.367 1.00 0.00 N
HETATM 5 N2 MOL A 1 23.642 31.198 4.129 1.00 0.00 N
HETATM 6 N3 MOL A 1 23.954 32.243 3.395 1.00 0.00 N
HETATM 7 C3 MOL A 1 24.080 31.840 2.114 1.00 0.00 C
HETATM 8 C4 MOL A 1 24.249 32.657 0.963 1.00 0.00 C
HETATM 9 C5 MOL A 1 24.185 31.959 -0.272 1.00 0.00 C
HETATM 10 C6 MOL A 1 23.862 30.596 -0.289 1.00 0.00 C
HETATM 11 C7 MOL A 1 23.716 29.794 0.877 1.00 0.00 C
HETATM 12 C8 MOL A 1 23.852 30.498 2.083 1.00 0.00 C
HETATM 13 N4 MOL A 1 21.527 28.742 5.514 1.00 0.00 N
HETATM 14 C9 MOL A 1 20.505 28.626 4.426 1.00 0.00 C
HETATM 15 C10 MOL A 1 20.266 29.859 3.555 1.00 0.00 C
HETATM 16 C11 MOL A 1 20.572 29.822 2.144 1.00 0.00 C
HETATM 17 C12 MOL A 1 20.344 30.952 1.472 1.00 0.00 C
HETATM 18 S1 MOL A 1 20.061 32.241 2.759 1.00 0.00 S
HETATM 19 C13 MOL A 1 20.138 31.104 4.076 1.00 0.00 C
HETATM 20 C14 MOL A 1 21.036 28.975 6.830 1.00 0.00 C
HETATM 21 C15 MOL A 1 20.590 27.906 7.605 1.00 0.00 C
HETATM 22 C16 MOL A 1 20.098 27.997 8.878 1.00 0.00 C
HETATM 23 C17 MOL A 1 20.028 29.312 9.463 1.00 0.00 C
HETATM 24 C18 MOL A 1 20.572 30.339 8.817 1.00 0.00 C
HETATM 25 C19 MOL A 1 21.047 30.232 7.502 1.00 0.00 C
HETATM 26 N5 MOL A 1 19.513 29.522 10.715 1.00 0.00 N
HETATM 27 C20 MOL A 1 19.948 28.915 11.874 1.00 0.00 C
HETATM 28 O2 MOL A 1 20.866 28.137 11.801 1.00 0.00 O
HETATM 29 C21 MOL A 1 19.417 29.628 13.118 1.00 0.00 C
HETATM 30 C22 MOL A 1 19.185 28.809 14.328 1.00 0.00 C
HETATM 31 C23 MOL A 1 18.036 29.119 13.443 1.00 0.00 C
HETATM 32 H1 MOL A 1 24.443 28.271 3.932 1.00 0.00 H
HETATM 33 H2 MOL A 1 22.817 28.187 3.218 1.00 0.00 H
HETATM 34 H3 MOL A 1 24.450 33.724 0.969 1.00 0.00 H
HETATM 35 H4 MOL A 1 24.303 32.493 -1.210 1.00 0.00 H
HETATM 36 H5 MOL A 1 23.653 30.095 -1.230 1.00 0.00 H
HETATM 37 H6 MOL A 1 23.622 28.713 0.832 1.00 0.00 H
HETATM 38 H7 MOL A 1 20.847 27.775 3.824 1.00 0.00 H
HETATM 39 H8 MOL A 1 19.525 28.360 4.840 1.00 0.00 H
HETATM 40 H9 MOL A 1 20.859 28.884 1.683 1.00 0.00 H
HETATM 41 H10 MOL A 1 20.658 31.239 0.478 1.00 0.00 H
HETATM 42 H11 MOL A 1 19.901 31.373 5.097 1.00 0.00 H
HETATM 43 H12 MOL A 1 20.631 26.909 7.177 1.00 0.00 H
HETATM 44 H13 MOL A 1 19.849 27.082 9.406 1.00 0.00 H
HETATM 45 H14 MOL A 1 20.653 31.276 9.361 1.00 0.00 H
HETATM 46 H15 MOL A 1 21.361 31.121 6.965 1.00 0.00 H
HETATM 47 H16 MOL A 1 18.715 30.145 10.767 1.00 0.00 H
HETATM 48 H17 MOL A 1 19.830 30.610 13.334 1.00 0.00 H
HETATM 49 H18 MOL A 1 19.512 27.772 14.311 1.00 0.00 H
HETATM 50 H19 MOL A 1 19.078 29.288 15.298 1.00 0.00 H
HETATM 51 H20 MOL A 1 17.276 29.873 13.633 1.00 0.00 H
HETATM 52 H21 MOL A 1 17.666 28.270 12.873 1.00 0.00 H
ENDMDL
MODEL 18
HETATM 1 O1 MOL A 1 23.057 27.561 5.066 1.00 0.00 O
HETATM 2 C1 MOL A 1 22.236 28.288 4.502 1.00 0.00 C
HETATM 3 C2 MOL A 1 22.557 28.674 3.073 1.00 0.00 C
HETATM 4 N1 MOL A 1 23.597 29.709 2.887 1.00 0.00 N
HETATM 5 N2 MOL A 1 24.720 29.821 3.676 1.00 0.00 N
HETATM 6 N3 MOL A 1 25.373 30.860 3.262 1.00 0.00 N
HETATM 7 C3 MOL A 1 24.875 31.325 2.111 1.00 0.00 C
HETATM 8 C4 MOL A 1 25.146 32.428 1.341 1.00 0.00 C
HETATM 9 C5 MOL A 1 24.397 32.838 0.229 1.00 0.00 C
HETATM 10 C6 MOL A 1 23.319 32.002 -0.137 1.00 0.00 C
HETATM 11 C7 MOL A 1 22.918 30.888 0.708 1.00 0.00 C
HETATM 12 C8 MOL A 1 23.705 30.658 1.881 1.00 0.00 C
HETATM 13 N4 MOL A 1 21.137 28.885 5.196 1.00 0.00 N
HETATM 14 C9 MOL A 1 20.120 29.784 4.534 1.00 0.00 C
HETATM 15 C10 MOL A 1 20.680 31.111 4.246 1.00 0.00 C
HETATM 16 C11 MOL A 1 20.154 31.847 3.121 1.00 0.00 C
HETATM 17 C12 MOL A 1 20.826 33.020 2.883 1.00 0.00 C
HETATM 18 S1 MOL A 1 22.134 33.231 4.047 1.00 0.00 S
HETATM 19 C13 MOL A 1 21.703 31.740 4.898 1.00 0.00 C
HETATM 20 C14 MOL A 1 20.776 28.581 6.542 1.00 0.00 C
HETATM 21 C15 MOL A 1 19.561 27.908 6.781 1.00 0.00 C
HETATM 22 C16 MOL A 1 19.044 27.929 8.086 1.00 0.00 C
HETATM 23 C17 MOL A 1 19.741 28.462 9.141 1.00 0.00 C
HETATM 24 C18 MOL A 1 21.015 28.990 8.951 1.00 0.00 C
HETATM 25 C19 MOL A 1 21.502 29.110 7.618 1.00 0.00 C
HETATM 26 N5 MOL A 1 19.193 28.300 10.457 1.00 0.00 N
HETATM 27 C20 MOL A 1 17.868 28.638 10.848 1.00 0.00 C
HETATM 28 O2 MOL A 1 16.954 28.927 10.147 1.00 0.00 O
HETATM 29 C21 MOL A 1 17.713 28.446 12.301 1.00 0.00 C
HETATM 30 C22 MOL A 1 17.824 27.074 12.893 1.00 0.00 C
HETATM 31 C23 MOL A 1 16.470 27.897 12.903 1.00 0.00 C
HETATM 32 H1 MOL A 1 22.938 27.778 2.567 1.00 0.00 H
HETATM 33 H2 MOL A 1 21.615 28.929 2.571 1.00 0.00 H
HETATM 34 H3 MOL A 1 26.068 32.951 1.575 1.00 0.00 H
HETATM 35 H4 MOL A 1 24.677 33.703 -0.366 1.00 0.00 H
HETATM 36 H5 MOL A 1 22.629 32.361 -0.895 1.00 0.00 H
HETATM 37 H6 MOL A 1 22.148 30.175 0.430 1.00 0.00 H
HETATM 38 H7 MOL A 1 19.904 29.329 3.559 1.00 0.00 H
HETATM 39 H8 MOL A 1 19.201 29.863 5.129 1.00 0.00 H
HETATM 40 H9 MOL A 1 19.277 31.593 2.538 1.00 0.00 H
HETATM 41 H10 MOL A 1 20.553 33.834 2.225 1.00 0.00 H
HETATM 42 H11 MOL A 1 22.233 31.424 5.786 1.00 0.00 H
HETATM 43 H12 MOL A 1 19.005 27.569 5.912 1.00 0.00 H
HETATM 44 H13 MOL A 1 18.091 27.476 8.344 1.00 0.00 H
HETATM 45 H14 MOL A 1 21.547 29.357 9.824 1.00 0.00 H
HETATM 46 H15 MOL A 1 22.525 29.364 7.356 1.00 0.00 H
HETATM 47 H16 MOL A 1 19.936 28.200 11.137 1.00 0.00 H
HETATM 48 H17 MOL A 1 18.183 29.270 12.832 1.00 0.00 H
HETATM 49 H18 MOL A 1 17.803 26.256 12.179 1.00 0.00 H
HETATM 50 H19 MOL A 1 18.420 27.074 13.803 1.00 0.00 H
HETATM 51 H20 MOL A 1 16.081 28.181 13.878 1.00 0.00 H
HETATM 52 H21 MOL A 1 15.754 27.502 12.187 1.00 0.00 H
ENDMDL
MODEL 19
HETATM 1 O1 MOL A 1 20.643 25.456 4.641 1.00 0.00 O
HETATM 2 C1 MOL A 1 20.696 26.465 3.974 1.00 0.00 C
HETATM 3 C2 MOL A 1 21.068 26.260 2.523 1.00 0.00 C
HETATM 4 N1 MOL A 1 22.290 26.953 2.074 1.00 0.00 N
HETATM 5 N2 MOL A 1 23.450 27.011 2.855 1.00 0.00 N
HETATM 6 N3 MOL A 1 24.320 27.829 2.276 1.00 0.00 N
HETATM 7 C3 MOL A 1 23.742 28.221 1.090 1.00 0.00 C
HETATM 8 C4 MOL A 1 24.247 29.112 0.088 1.00 0.00 C
HETATM 9 C5 MOL A 1 23.441 29.291 -1.059 1.00 0.00 C
HETATM 10 C6 MOL A 1 22.093 28.854 -1.161 1.00 0.00 C
HETATM 11 C7 MOL A 1 21.617 28.066 -0.119 1.00 0.00 C
HETATM 12 C8 MOL A 1 22.462 27.778 0.983 1.00 0.00 C
HETATM 13 N4 MOL A 1 20.285 27.719 4.446 1.00 0.00 N
HETATM 14 C9 MOL A 1 19.428 28.547 3.625 1.00 0.00 C
HETATM 15 C10 MOL A 1 20.099 29.624 2.767 1.00 0.00 C
HETATM 16 C11 MOL A 1 19.206 30.281 1.889 1.00 0.00 C
HETATM 17 C12 MOL A 1 19.828 31.170 1.060 1.00 0.00 C
HETATM 18 S1 MOL A 1 21.496 31.417 1.657 1.00 0.00 S
HETATM 19 C13 MOL A 1 21.433 30.110 2.832 1.00 0.00 C
HETATM 20 C14 MOL A 1 20.380 28.023 5.871 1.00 0.00 C
HETATM 21 C15 MOL A 1 19.329 27.789 6.686 1.00 0.00 C
HETATM 22 C16 MOL A 1 19.443 28.120 8.067 1.00 0.00 C
HETATM 23 C17 MOL A 1 20.752 28.592 8.560 1.00 0.00 C
HETATM 24 C18 MOL A 1 21.763 28.848 7.655 1.00 0.00 C
HETATM 25 C19 MOL A 1 21.565 28.584 6.262 1.00 0.00 C