HEADER TITLE CatS_108:1_D HETATM 1 C MOL A 1 -12.984 2.567 5.761 -0.46 C HETATM 2 C MOL A 1 -13.699 2.498 4.395 -0.27 C HETATM 3 C MOL A 1 -13.202 1.232 3.663 -0.51 C HETATM 4 N MOL A 1 -13.486 3.762 3.586 -0.01 N1+ HETATM 5 C MOL A 1 -12.156 3.781 2.858 -0.31 C HETATM 6 C MOL A 1 -13.713 5.029 4.379 -0.27 C HETATM 7 C MOL A 1 -13.669 6.266 3.461 -0.27 C HETATM 8 C MOL A 1 -12.508 6.268 2.482 -0.29 C HETATM 9 C MOL A 1 -11.810 5.109 2.191 -0.32 C HETATM 10 C MOL A 1 -12.167 7.457 1.873 -0.28 C HETATM 11 C MOL A 1 -11.130 7.502 0.979 -0.31 C HETATM 12 C MOL A 1 -10.418 6.345 0.683 -0.32 C HETATM 13 C MOL A 1 -10.769 5.146 1.296 -0.18 C HETATM 14 C MOL A 1 -9.326 6.433 -0.252 -0.41 C HETATM 15 C MOL A 1 -8.425 6.554 -1.066 -0.45 C HETATM 16 C MOL A 1 -7.394 6.757 -2.051 -0.36 C HETATM 17 C MOL A 1 -6.140 6.158 -1.954 -0.44 C HETATM 18 CL MOL A 1 -5.766 5.112 -0.615 -1.00 CL HETATM 19 C MOL A 1 -5.197 6.405 -2.925 -0.39 C HETATM 20 C MOL A 1 -5.480 7.243 -3.982 -0.33 C HETATM 21 C MOL A 1 -6.724 7.846 -4.093 -0.29 C HETATM 22 C MOL A 1 -7.676 7.590 -3.126 -0.24 C HETATM 23 C MOL A 1 -7.094 8.741 -5.177 -0.23 C HETATM 24 N MOL A 1 -6.181 9.303 -5.946 -0.08 N HETATM 25 N MOL A 1 -6.759 10.057 -6.905 -0.01 N HETATM 26 C MOL A 1 -8.091 9.929 -6.680 -0.14 C HETATM 27 C MOL A 1 -8.369 9.144 -5.635 -0.15 C HETATM 28 C MOL A 1 -9.184 10.590 -7.501 -0.08 C HETATM 29 C MOL A 1 -10.547 9.912 -7.243 -0.15 C HETATM 30 N MOL A 1 -10.816 9.748 -5.798 -0.00 N HETATM 31 C MOL A 1 -9.803 8.836 -5.211 -0.13 C HETATM 32 S MOL A 1 -12.380 9.559 -5.356 -0.30 S HETATM 33 O MOL A 1 -12.432 9.416 -3.937 -0.04 O HETATM 34 O MOL A 1 -13.139 10.618 -5.936 0.02 O HETATM 35 C MOL A 1 -12.961 8.004 -6.082 -0.34 C HETATM 36 C MOL A 1 -6.035 10.756 -7.976 -0.18 C HETATM 37 C MOL A 1 -4.786 9.987 -8.460 -0.21 C HETATM 38 C MOL A 1 -3.470 10.468 -7.797 -0.24 C HETATM 39 N MOL A 1 -2.518 9.380 -7.334 0.01 N1+ HETATM 40 C MOL A 1 -2.613 9.040 -5.864 -0.39 C HETATM 41 C MOL A 1 -1.804 7.756 -5.589 -0.58 C HETATM 42 O MOL A 1 -0.455 7.885 -6.080 -0.10 O HETATM 43 C MOL A 1 -0.402 8.109 -7.504 -0.48 C HETATM 44 C MOL A 1 -1.102 9.435 -7.878 -0.21 C HETATM 45 C MOL A 1 -0.229 10.598 -7.360 -0.14 C HETATM 46 H MOL A 1 -1.193 9.583 -8.863 0.00 H HETATM 47 H MOL A 1 -12.036 2.850 5.618 0.00 H HETATM 48 H MOL A 1 -13.447 3.228 6.352 0.00 H HETATM 49 H MOL A 1 -13.006 1.668 6.199 0.00 H HETATM 50 H MOL A 1 -14.688 2.433 4.527 0.00 H HETATM 51 H MOL A 1 -12.826 1.496 2.774 0.00 H HETATM 52 H MOL A 1 -12.494 0.782 4.207 0.00 H HETATM 53 H MOL A 1 -13.964 0.597 3.531 0.00 H HETATM 54 H MOL A 1 -14.130 3.757 2.942 0.08 H HETATM 55 H MOL A 1 -12.176 3.072 2.153 0.00 H HETATM 56 H MOL A 1 -11.453 3.625 3.552 0.00 H HETATM 57 H MOL A 1 -13.002 5.111 5.078 0.00 H HETATM 58 H MOL A 1 -14.615 4.981 4.807 0.00 H HETATM 59 H MOL A 1 -13.601 7.082 4.034 0.00 H HETATM 60 H MOL A 1 -14.506 6.249 2.914 0.00 H HETATM 61 H MOL A 1 -12.679 8.290 2.083 0.00 H HETATM 62 H MOL A 1 -10.884 8.366 0.541 0.00 H HETATM 63 H MOL A 1 -10.262 4.311 1.085 0.00 H HETATM 64 H MOL A 1 -4.298 5.972 -2.863 0.00 H HETATM 65 H MOL A 1 -4.782 7.418 -4.676 0.00 H HETATM 66 H MOL A 1 -8.581 8.009 -3.201 0.00 H HETATM 67 H MOL A 1 -8.956 10.517 -8.473 0.00 H HETATM 68 H MOL A 1 -9.248 11.552 -7.235 0.00 H HETATM 69 H MOL A 1 -10.550 9.012 -7.679 0.00 H HETATM 70 H MOL A 1 -11.262 10.498 -7.626 0.00 H HETATM 71 H MOL A 1 -9.858 8.899 -4.215 0.00 H HETATM 72 H MOL A 1 -10.012 7.918 -5.548 0.00 H HETATM 73 H MOL A 1 -13.690 8.203 -6.736 0.00 H HETATM 74 H MOL A 1 -12.205 7.546 -6.549 0.00 H HETATM 75 H MOL A 1 -13.309 7.405 -5.360 0.00 H HETATM 76 H MOL A 1 -5.749 11.653 -7.638 0.00 H HETATM 77 H MOL A 1 -6.656 10.836 -8.756 0.00 H HETATM 78 H MOL A 1 -4.705 10.101 -9.450 0.00 H HETATM 79 H MOL A 1 -4.911 9.029 -8.200 0.00 H HETATM 80 H MOL A 1 -3.712 11.023 -7.002 0.00 H HETATM 81 H MOL A 1 -2.978 10.967 -8.510 0.00 H HETATM 82 H MOL A 1 -2.860 8.636 -7.738 -0.08 H HETATM 83 H MOL A 1 -3.570 8.895 -5.614 0.00 H HETATM 84 H MOL A 1 -2.242 9.792 -5.320 0.00 H HETATM 85 H MOL A 1 -2.248 6.984 -6.043 0.00 H HETATM 86 H MOL A 1 -1.771 7.605 -4.601 0.00 H HETATM 87 H MOL A 1 -0.856 7.352 -7.974 0.00 H HETATM 88 H MOL A 1 0.556 8.165 -7.784 0.00 H HETATM 89 H MOL A 1 0.579 10.221 -6.907 0.00 H HETATM 90 H MOL A 1 0.053 11.176 -8.125 0.00 H HETATM 91 H MOL A 1 -0.753 11.150 -6.711 0.00 H CONECT 1 2 47 48 49 CONECT 2 1 3 4 50 CONECT 3 2 51 52 53 CONECT 4 2 5 6 54 CONECT 5 4 9 55 56 CONECT 6 4 7 57 58 CONECT 7 6 8 59 60 CONECT 8 7 9 10 CONECT 9 5 8 13 CONECT 10 8 11 61 CONECT 11 10 12 62 CONECT 12 11 13 14 CONECT 13 9 12 63 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 22 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 64 CONECT 20 19 21 65 CONECT 21 20 22 23 CONECT 22 16 21 66 CONECT 23 21 24 27 CONECT 24 23 25 CONECT 25 24 26 36 CONECT 26 25 27 28 CONECT 27 23 26 31 CONECT 28 26 29 67 68 CONECT 29 28 30 69 70 CONECT 30 29 31 32 CONECT 31 27 30 71 72 CONECT 32 30 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 73 74 75 CONECT 36 25 37 76 77 CONECT 37 36 38 78 79 CONECT 38 37 39 80 81 CONECT 39 38 40 44 82 CONECT 40 39 41 83 84 CONECT 41 40 42 85 86 CONECT 42 41 43 CONECT 43 42 44 87 88 CONECT 44 39 43 45 46 CONECT 45 44 89 90 91 CONECT 46 44 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 2 CONECT 51 3 CONECT 52 3 CONECT 53 3 CONECT 54 4 CONECT 55 5 CONECT 56 5 CONECT 57 6 CONECT 58 6 CONECT 59 7 CONECT 60 7 CONECT 61 10 CONECT 62 11 CONECT 63 13 CONECT 64 19 CONECT 65 20 CONECT 66 22 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 31 CONECT 72 31 CONECT 73 35 CONECT 74 35 CONECT 75 35 CONECT 76 36 CONECT 77 36 CONECT 78 37 CONECT 79 37 CONECT 80 38 CONECT 81 38 CONECT 82 39 CONECT 83 40 CONECT 84 40 CONECT 85 41 CONECT 86 41 CONECT 87 43 CONECT 88 43 CONECT 89 45 CONECT 90 45 CONECT 91 45 MASTER 0 0 0 0 0 0 0 0 91 0 91 0 END HEADER TITLE CatS_20:1_D HETATM 1 C MOL A 1 -13.897 9.957 -7.805 -0.05 C HETATM 2 S MOL A 1 -13.165 8.320 -7.525 -0.54 S HETATM 3 O MOL A 1 -14.057 7.565 -6.709 -0.29 O HETATM 4 O MOL A 1 -12.825 7.773 -8.797 -0.18 O HETATM 5 N MOL A 1 -11.766 8.486 -6.703 -0.05 N HETATM 6 C MOL A 1 -10.641 9.191 -7.355 -0.18 C HETATM 7 C MOL A 1 -9.298 8.939 -6.629 -0.26 C HETATM 8 C MOL A 1 -9.439 9.143 -5.132 -0.18 C HETATM 9 C MOL A 1 -10.640 9.178 -4.547 -0.13 C HETATM 10 C MOL A 1 -11.938 9.015 -5.329 -0.12 C HETATM 11 C MOL A 1 -10.336 9.419 -3.185 -0.11 C HETATM 12 N MOL A 1 -9.029 9.484 -3.064 -0.06 N HETATM 13 N MOL A 1 -8.417 9.315 -4.253 -0.00 N HETATM 14 C MOL A 1 -6.964 9.431 -4.441 -0.24 C HETATM 15 C MOL A 1 -6.017 8.767 -3.425 -0.32 C HETATM 16 C MOL A 1 -5.388 7.475 -3.994 -0.39 C HETATM 17 N MOL A 1 -5.253 6.358 -2.987 -0.01 N1+ HETATM 18 C MOL A 1 -6.173 6.520 -1.803 -0.55 C HETATM 19 C MOL A 1 -7.618 6.192 -2.230 -0.45 C HETATM 20 O MOL A 1 -7.696 4.880 -2.823 -0.08 O HETATM 21 C MOL A 1 -6.854 4.751 -3.985 -0.61 C HETATM 22 C MOL A 1 -5.381 4.987 -3.601 -0.59 C HETATM 23 C MOL A 1 -11.214 9.627 -2.045 -0.11 C HETATM 24 C MOL A 1 -11.720 10.870 -1.685 -0.09 C HETATM 25 C MOL A 1 -12.544 11.003 -0.588 -0.11 C HETATM 26 C MOL A 1 -12.878 9.904 0.167 -0.15 C HETATM 27 CL MOL A 1 -13.907 10.081 1.558 -0.36 CL HETATM 28 C MOL A 1 -12.381 8.652 -0.181 -0.14 C HETATM 29 C MOL A 1 -12.709 7.483 0.594 -0.23 C HETATM 30 C MOL A 1 -12.972 6.489 1.250 -0.25 C HETATM 31 C MOL A 1 -13.273 5.313 2.025 -0.19 C HETATM 32 C MOL A 1 -14.302 5.338 2.960 -0.20 C HETATM 33 C MOL A 1 -14.587 4.212 3.689 -0.20 C HETATM 34 C MOL A 1 -13.855 3.056 3.507 -0.22 C HETATM 35 C MOL A 1 -14.223 1.842 4.351 -0.29 C HETATM 36 C MOL A 1 -13.321 0.587 4.209 -0.39 C HETATM 37 N MOL A 1 -12.776 0.547 2.804 -0.15 N1+ HETATM 38 C MOL A 1 -11.998 1.767 2.386 -0.32 C HETATM 39 C MOL A 1 -12.826 3.028 2.582 -0.21 C HETATM 40 C MOL A 1 -12.538 4.147 1.842 -0.19 C HETATM 41 C MOL A 1 -14.005 -0.758 4.401 -0.33 C HETATM 42 O MOL A 1 -14.736 -1.189 3.520 -0.09 O HETATM 43 N MOL A 1 -13.678 -1.457 5.512 -0.02 N HETATM 44 C MOL A 1 -12.972 -0.855 6.666 -0.40 C HETATM 45 C MOL A 1 -12.361 -1.801 7.726 -0.55 C HETATM 46 C MOL A 1 -13.221 -3.063 7.909 -0.42 C HETATM 47 C MOL A 1 -13.305 -3.789 6.557 -0.32 C HETATM 48 C MOL A 1 -14.030 -2.890 5.539 -0.37 C HETATM 49 C MOL A 1 -11.554 8.527 -1.289 -0.13 C HETATM 50 H MOL A 1 -12.642 0.692 4.935 0.00 H HETATM 51 H MOL A 1 -13.303 10.653 -7.402 0.00 H HETATM 52 H MOL A 1 -13.991 10.122 -8.787 0.00 H HETATM 53 H MOL A 1 -14.802 9.998 -7.380 0.00 H HETATM 54 H MOL A 1 -10.831 10.172 -7.357 0.00 H HETATM 55 H MOL A 1 -10.556 8.839 -8.288 0.00 H HETATM 56 H MOL A 1 -8.610 9.572 -6.984 0.00 H HETATM 57 H MOL A 1 -9.021 7.993 -6.794 0.00 H HETATM 58 H MOL A 1 -12.533 8.390 -4.824 0.00 H HETATM 59 H MOL A 1 -12.327 9.931 -5.424 0.00 H HETATM 60 H MOL A 1 -6.747 10.407 -4.451 0.00 H HETATM 61 H MOL A 1 -6.794 8.925 -5.287 0.00 H HETATM 62 H MOL A 1 -6.531 8.543 -2.597 0.00 H HETATM 63 H MOL A 1 -5.278 9.409 -3.219 0.00 H HETATM 64 H MOL A 1 -4.478 7.696 -4.346 0.00 H HETATM 65 H MOL A 1 -6.006 7.145 -4.708 0.00 H HETATM 66 H MOL A 1 -4.409 6.412 -2.650 -0.44 H HETATM 67 H MOL A 1 -6.127 7.461 -1.469 0.00 H HETATM 68 H MOL A 1 -5.892 5.897 -1.073 0.00 H HETATM 69 H MOL A 1 -7.928 6.872 -2.894 0.00 H HETATM 70 H MOL A 1 -8.202 6.208 -1.418 0.00 H HETATM 71 H MOL A 1 -7.131 5.423 -4.672 0.00 H HETATM 72 H MOL A 1 -6.950 3.828 -4.357 0.00 H HETATM 73 H MOL A 1 -5.086 4.293 -2.944 0.00 H HETATM 74 H MOL A 1 -4.804 4.925 -4.416 0.00 H HETATM 75 H MOL A 1 -11.485 11.677 -2.228 0.00 H HETATM 76 H MOL A 1 -12.901 11.903 -0.341 0.00 H HETATM 77 H MOL A 1 -14.832 6.174 3.101 0.00 H HETATM 78 H MOL A 1 -15.330 4.229 4.358 0.00 H HETATM 79 H MOL A 1 -15.156 1.575 4.108 0.00 H HETATM 80 H MOL A 1 -14.105 2.139 5.298 0.00 H HETATM 81 H MOL A 1 -13.466 0.416 2.224 -0.02 H HETATM 82 H MOL A 1 -12.258 -0.194 2.694 0.01 H HETATM 83 H MOL A 1 -11.746 1.683 1.422 0.00 H HETATM 84 H MOL A 1 -11.176 1.833 2.953 0.00 H HETATM 85 H MOL A 1 -11.798 4.124 1.170 0.00 H HETATM 86 H MOL A 1 -13.624 -0.261 7.137 0.00 H HETATM 87 H MOL A 1 -12.180 -0.399 6.260 0.00 H HETATM 88 H MOL A 1 -12.298 -1.317 8.599 0.00 H HETATM 89 H MOL A 1 -11.453 -2.081 7.414 0.00 H HETATM 90 H MOL A 1 -14.137 -2.807 8.217 0.00 H HETATM 91 H MOL A 1 -12.810 -3.662 8.596 0.00 H HETATM 92 H MOL A 1 -13.808 -4.646 6.668 0.00 H HETATM 93 H MOL A 1 -12.382 -3.990 6.227 0.00 H HETATM 94 H MOL A 1 -13.848 -3.260 4.628 0.00 H HETATM 95 H MOL A 1 -14.988 -2.908 5.827 0.00 H HETATM 96 H MOL A 1 -11.199 7.626 -1.540 0.00 H CONECT 1 2 51 52 53 CONECT 2 1 3 4 5 CONECT 3 2 CONECT 4 2 CONECT 5 2 6 10 CONECT 6 5 7 54 55 CONECT 7 6 8 56 57 CONECT 8 7 9 13 CONECT 9 8 10 11 CONECT 10 5 9 58 59 CONECT 11 9 12 23 CONECT 12 11 13 CONECT 13 8 12 14 CONECT 14 13 15 60 61 CONECT 15 14 16 62 63 CONECT 16 15 17 64 65 CONECT 17 16 18 22 66 CONECT 18 17 19 67 68 CONECT 19 18 20 69 70 CONECT 20 19 21 CONECT 21 20 22 71 72 CONECT 22 17 21 73 74 CONECT 23 11 24 49 CONECT 24 23 25 75 CONECT 25 24 26 76 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 49 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 40 CONECT 32 31 33 77 CONECT 33 32 34 78 CONECT 34 33 35 39 CONECT 35 34 36 79 80 CONECT 36 35 37 41 50 CONECT 37 36 38 81 82 CONECT 38 37 39 83 84 CONECT 39 34 38 40 CONECT 40 31 39 85 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 48 CONECT 44 43 45 86 87 CONECT 45 44 46 88 89 CONECT 46 45 47 90 91 CONECT 47 46 48 92 93 CONECT 48 43 47 94 95 CONECT 49 23 28 96 CONECT 50 36 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 6 CONECT 55 6 CONECT 56 7 CONECT 57 7 CONECT 58 10 CONECT 59 10 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 15 CONECT 64 16 CONECT 65 16 CONECT 66 17 CONECT 67 18 CONECT 68 18 CONECT 69 19 CONECT 70 19 CONECT 71 21 CONECT 72 21 CONECT 73 22 CONECT 74 22 CONECT 75 24 CONECT 76 25 CONECT 77 32 CONECT 78 33 CONECT 79 35 CONECT 80 35 CONECT 81 37 CONECT 82 37 CONECT 83 38 CONECT 84 38 CONECT 85 40 CONECT 86 44 CONECT 87 44 CONECT 88 45 CONECT 89 45 CONECT 90 46 CONECT 91 46 CONECT 92 47 CONECT 93 47 CONECT 94 48 CONECT 95 48 CONECT 96 49 MASTER 0 0 0 0 0 0 0 0 96 0 96 0 END HEADER TITLE CatS_52:1_D HETATM 1 C MOL A 1 -12.971 0.943 3.482 -0.55 C HETATM 2 C MOL A 1 -14.414 1.091 3.992 -0.32 C HETATM 3 C MOL A 1 -13.341 2.112 4.413 -0.40 C HETATM 4 N MOL A 1 -13.398 3.463 3.747 -0.01 N1+ HETATM 5 C MOL A 1 -12.091 3.810 3.080 -0.33 C HETATM 6 C MOL A 1 -13.861 4.546 4.688 -0.34 C HETATM 7 C MOL A 1 -14.054 5.878 3.929 -0.26 C HETATM 8 C MOL A 1 -12.962 6.197 2.916 -0.27 C HETATM 9 C MOL A 1 -12.066 5.224 2.512 -0.30 C HETATM 10 C MOL A 1 -12.879 7.470 2.385 -0.25 C HETATM 11 C MOL A 1 -11.919 7.781 1.452 -0.28 C HETATM 12 C MOL A 1 -11.022 6.802 1.033 -0.29 C HETATM 13 C MOL A 1 -11.108 5.527 1.581 -0.30 C HETATM 14 C MOL A 1 -10.001 7.018 0.037 -0.39 C HETATM 15 C MOL A 1 -9.092 7.085 -0.780 -0.37 C HETATM 16 C MOL A 1 -7.971 7.001 -1.686 -0.28 C HETATM 17 C MOL A 1 -7.000 6.060 -1.347 -0.42 C HETATM 18 CL MOL A 1 -7.172 5.110 0.100 -0.83 CL HETATM 19 C MOL A 1 -5.900 5.872 -2.142 -0.53 C HETATM 20 C MOL A 1 -5.734 6.639 -3.269 -0.32 C HETATM 21 C MOL A 1 -6.685 7.580 -3.636 -0.29 C HETATM 22 C MOL A 1 -7.810 7.756 -2.848 -0.29 C HETATM 23 C MOL A 1 -6.456 8.319 -4.865 -0.24 C HETATM 24 N MOL A 1 -7.434 8.753 -5.633 -0.07 N HETATM 25 N MOL A 1 -6.934 9.306 -6.764 -0.01 N HETATM 26 C MOL A 1 -5.588 9.208 -6.626 -0.21 C HETATM 27 C MOL A 1 -5.220 8.634 -5.479 -0.23 C HETATM 28 C MOL A 1 -4.556 9.681 -7.633 -0.26 C HETATM 29 C MOL A 1 -3.189 9.011 -7.360 -0.26 C HETATM 30 N MOL A 1 -2.800 9.178 -5.944 0.01 N HETATM 31 C MOL A 1 -3.756 8.425 -5.092 -0.28 C HETATM 32 S MOL A 1 -1.203 9.051 -5.619 -0.96 S HETATM 33 O MOL A 1 -1.018 9.234 -4.215 -0.41 O HETATM 34 O MOL A 1 -0.514 9.933 -6.502 -0.14 O HETATM 35 C MOL A 1 -0.706 7.353 -6.007 -0.67 C HETATM 36 C MOL A 1 -7.739 9.813 -7.883 -0.18 C HETATM 37 C MOL A 1 -8.906 8.873 -8.231 -0.27 C HETATM 38 C MOL A 1 -10.259 9.530 -7.881 -0.12 C HETATM 39 N MOL A 1 -11.329 8.501 -7.606 0.01 N1+ HETATM 40 C MOL A 1 -12.218 8.870 -6.446 -0.12 C HETATM 41 C MOL A 1 -13.243 7.744 -6.200 -0.26 C HETATM 42 O MOL A 1 -13.980 7.446 -7.403 -0.07 O HETATM 43 C MOL A 1 -13.123 7.023 -8.481 -0.39 C HETATM 44 C MOL A 1 -12.118 8.135 -8.838 -0.21 C HETATM 45 H MOL A 1 -12.393 0.198 3.816 0.00 H HETATM 46 H MOL A 1 -12.544 0.865 2.581 0.00 H HETATM 47 H MOL A 1 -14.781 0.442 4.658 0.00 H HETATM 48 H MOL A 1 -15.314 1.150 3.560 0.00 H HETATM 49 H MOL A 1 -13.013 2.461 5.290 0.00 H HETATM 50 H MOL A 1 -14.027 3.421 3.089 0.07 H HETATM 51 H MOL A 1 -11.931 3.163 2.335 0.00 H HETATM 52 H MOL A 1 -11.377 3.759 3.778 0.00 H HETATM 53 H MOL A 1 -13.179 4.671 5.408 0.00 H HETATM 54 H MOL A 1 -14.736 4.273 5.087 0.00 H HETATM 55 H MOL A 1 -14.086 6.618 4.600 0.00 H HETATM 56 H MOL A 1 -14.902 5.786 3.407 0.00 H HETATM 57 H MOL A 1 -13.525 8.173 2.682 0.00 H HETATM 58 H MOL A 1 -11.865 8.706 1.075 0.00 H HETATM 59 H MOL A 1 -10.461 4.821 1.291 0.00 H HETATM 60 H MOL A 1 -5.221 5.177 -1.903 0.00 H HETATM 61 H MOL A 1 -4.916 6.518 -3.832 0.00 H HETATM 62 H MOL A 1 -8.506 8.424 -3.112 0.00 H HETATM 63 H MOL A 1 -4.458 10.674 -7.565 0.00 H HETATM 64 H MOL A 1 -4.861 9.430 -8.551 0.00 H HETATM 65 H MOL A 1 -2.494 9.429 -7.946 0.00 H HETATM 66 H MOL A 1 -3.264 8.034 -7.559 0.00 H HETATM 67 H MOL A 1 -3.545 7.450 -5.162 0.00 H HETATM 68 H MOL A 1 -3.648 8.770 -4.159 0.00 H HETATM 69 H MOL A 1 -0.048 7.370 -6.761 0.00 H HETATM 70 H MOL A 1 -0.285 6.932 -5.203 0.00 H HETATM 71 H MOL A 1 -1.509 6.819 -6.272 0.00 H HETATM 72 H MOL A 1 -7.151 9.912 -8.686 0.00 H HETATM 73 H MOL A 1 -8.126 10.693 -7.609 0.00 H HETATM 74 H MOL A 1 -8.809 8.022 -7.716 0.00 H HETATM 75 H MOL A 1 -8.886 8.686 -9.213 0.00 H HETATM 76 H MOL A 1 -10.548 10.105 -8.646 0.00 H HETATM 77 H MOL A 1 -10.133 10.074 -7.051 0.00 H HETATM 78 H MOL A 1 -10.899 7.736 -7.361 -0.25 H HETATM 79 H MOL A 1 -12.699 9.722 -6.651 0.00 H HETATM 80 H MOL A 1 -11.659 8.993 -5.626 0.00 H HETATM 81 H MOL A 1 -13.881 8.030 -5.485 0.00 H HETATM 82 H MOL A 1 -12.751 6.921 -5.917 0.00 H HETATM 83 H MOL A 1 -13.682 6.811 -9.283 0.00 H HETATM 84 H MOL A 1 -12.617 6.210 -8.193 0.00 H HETATM 85 H MOL A 1 -11.497 7.813 -9.552 0.00 H HETATM 86 H MOL A 1 -12.611 8.939 -9.172 0.00 H CONECT 1 2 3 45 46 CONECT 2 1 3 47 48 CONECT 3 1 2 4 49 CONECT 4 3 5 6 50 CONECT 5 4 9 51 52 CONECT 6 4 7 53 54 CONECT 7 6 8 55 56 CONECT 8 7 9 10 CONECT 9 5 8 13 CONECT 10 8 11 57 CONECT 11 10 12 58 CONECT 12 11 13 14 CONECT 13 9 12 59 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 22 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 60 CONECT 20 19 21 61 CONECT 21 20 22 23 CONECT 22 16 21 62 CONECT 23 21 24 27 CONECT 24 23 25 CONECT 25 24 26 36 CONECT 26 25 27 28 CONECT 27 23 26 31 CONECT 28 26 29 63 64 CONECT 29 28 30 65 66 CONECT 30 29 31 32 CONECT 31 27 30 67 68 CONECT 32 30 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 69 70 71 CONECT 36 25 37 72 73 CONECT 37 36 38 74 75 CONECT 38 37 39 76 77 CONECT 39 38 40 44 78 CONECT 40 39 41 79 80 CONECT 41 40 42 81 82 CONECT 42 41 43 CONECT 43 42 44 83 84 CONECT 44 39 43 85 86 CONECT 45 1 CONECT 46 1 CONECT 47 2 CONECT 48 2 CONECT 49 3 CONECT 50 4 CONECT 51 5 CONECT 52 5 CONECT 53 6 CONECT 54 6 CONECT 55 7 CONECT 56 7 CONECT 57 10 CONECT 58 11 CONECT 59 13 CONECT 60 19 CONECT 61 20 CONECT 62 22 CONECT 63 28 CONECT 64 28 CONECT 65 29 CONECT 66 29 CONECT 67 31 CONECT 68 31 CONECT 69 35 CONECT 70 35 CONECT 71 35 CONECT 72 36 CONECT 73 36 CONECT 74 37 CONECT 75 37 CONECT 76 38 CONECT 77 38 CONECT 78 39 CONECT 79 40 CONECT 80 40 CONECT 81 41 CONECT 82 41 CONECT 83 43 CONECT 84 43 CONECT 85 44 CONECT 86 44 MASTER 0 0 0 0 0 0 0 0 86 0 86 0 END HEADER TITLE CatS_63:1_D HETATM 1 C MOL A 1 -12.858 9.092 0.643 -0.20 C HETATM 2 N MOL A 1 -13.947 8.657 1.591 -0.03 N1+ HETATM 3 C MOL A 1 -13.451 8.323 2.968 -0.22 C HETATM 4 C MOL A 1 -12.453 7.154 2.858 -0.38 C HETATM 5 C MOL A 1 -11.445 7.254 1.719 -0.30 C HETATM 6 C MOL A 1 -11.658 8.151 0.684 -0.23 C HETATM 7 N MOL A 1 -10.382 6.425 1.789 -0.22 N HETATM 8 C MOL A 1 -9.505 6.513 0.775 -0.46 C HETATM 9 C MOL A 1 -9.644 7.383 -0.295 -0.20 C HETATM 10 C MOL A 1 -10.749 8.216 -0.333 -0.25 C HETATM 11 C MOL A 1 -8.632 7.395 -1.321 -0.36 C HETATM 12 C MOL A 1 -7.762 7.351 -2.176 -0.42 C HETATM 13 C MOL A 1 -6.720 7.225 -3.163 -0.33 C HETATM 14 C MOL A 1 -5.783 6.207 -3.008 -0.41 C HETATM 15 CL MOL A 1 -5.891 5.112 -1.656 -1.06 CL HETATM 16 C MOL A 1 -4.767 6.068 -3.920 -0.44 C HETATM 17 C MOL A 1 -4.670 6.930 -4.989 -0.35 C HETATM 18 C MOL A 1 -5.597 7.946 -5.168 -0.28 C HETATM 19 C MOL A 1 -6.624 8.088 -4.252 -0.26 C HETATM 20 C MOL A 1 -5.509 8.851 -6.303 -0.23 C HETATM 21 N MOL A 1 -4.380 9.429 -6.657 -0.08 N HETATM 22 N MOL A 1 -4.560 10.205 -7.749 -0.03 N HETATM 23 C MOL A 1 -5.874 10.070 -8.051 -0.16 C HETATM 24 C MOL A 1 -6.519 9.265 -7.203 -0.19 C HETATM 25 C MOL A 1 -6.577 10.746 -9.212 -0.13 C HETATM 26 C MOL A 1 -7.947 10.084 -9.488 -0.14 C HETATM 27 N MOL A 1 -8.729 9.890 -8.246 -0.00 N HETATM 28 C MOL A 1 -8.004 8.952 -7.356 -0.26 C HETATM 29 S MOL A 1 -10.329 9.622 -8.400 -0.31 S HETATM 30 O MOL A 1 -10.875 10.704 -9.153 0.01 O HETATM 31 O MOL A 1 -10.874 9.397 -7.101 -0.10 O HETATM 32 C MOL A 1 -10.525 8.111 -9.384 -0.10 C HETATM 33 C MOL A 1 -3.490 10.915 -8.468 -0.22 C HETATM 34 C MOL A 1 -2.093 10.924 -7.820 -0.22 C HETATM 35 C MOL A 1 -1.367 9.586 -8.069 -0.32 C HETATM 36 N MOL A 1 -1.377 8.663 -6.879 -0.00 N1+ HETATM 37 C MOL A 1 -1.484 9.401 -5.567 -0.22 C HETATM 38 C MOL A 1 -1.450 8.403 -4.395 -0.60 C HETATM 39 O MOL A 1 -0.275 7.574 -4.467 -0.28 O HETATM 40 C MOL A 1 -0.231 6.792 -5.675 -0.66 C HETATM 41 C MOL A 1 -0.206 7.713 -6.909 -0.51 C HETATM 42 H MOL A 1 -13.225 9.110 -0.288 0.00 H HETATM 43 H MOL A 1 -12.549 10.000 0.924 0.00 H HETATM 44 H MOL A 1 -14.396 7.945 1.244 0.10 H HETATM 45 H MOL A 1 -14.578 9.311 1.654 0.06 H HETATM 46 H MOL A 1 -14.221 8.059 3.551 0.00 H HETATM 47 H MOL A 1 -13.002 9.119 3.374 0.00 H HETATM 48 H MOL A 1 -12.977 6.311 2.735 0.00 H HETATM 49 H MOL A 1 -11.915 7.174 3.700 0.00 H HETATM 50 H MOL A 1 -8.704 5.915 0.794 0.00 H HETATM 51 H MOL A 1 -10.879 8.854 -1.091 0.00 H HETATM 52 H MOL A 1 -4.094 5.336 -3.808 0.00 H HETATM 53 H MOL A 1 -3.923 6.822 -5.645 0.00 H HETATM 54 H MOL A 1 -7.301 8.814 -4.372 0.00 H HETATM 55 H MOL A 1 -6.005 10.674 -10.030 0.00 H HETATM 56 H MOL A 1 -6.728 11.707 -8.979 0.00 H HETATM 57 H MOL A 1 -7.796 9.194 -9.920 0.00 H HETATM 58 H MOL A 1 -8.468 10.691 -10.088 0.00 H HETATM 59 H MOL A 1 -8.428 8.982 -6.451 0.00 H HETATM 60 H MOL A 1 -8.066 8.048 -7.778 0.00 H HETATM 61 H MOL A 1 -10.976 7.415 -8.826 0.00 H HETATM 62 H MOL A 1 -11.079 8.304 -10.194 0.00 H HETATM 63 H MOL A 1 -9.627 7.780 -9.676 0.00 H HETATM 64 H MOL A 1 -3.780 11.866 -8.578 0.00 H HETATM 65 H MOL A 1 -3.373 10.408 -9.322 0.00 H HETATM 66 H MOL A 1 -2.187 11.071 -6.835 0.00 H HETATM 67 H MOL A 1 -1.554 11.662 -8.228 0.00 H HETATM 68 H MOL A 1 -0.417 9.781 -8.314 0.00 H HETATM 69 H MOL A 1 -1.859 9.119 -8.804 0.00 H HETATM 70 H MOL A 1 -2.124 8.146 -6.953 -0.08 H HETATM 71 H MOL A 1 -2.342 9.915 -5.543 0.00 H HETATM 72 H MOL A 1 -0.712 10.031 -5.481 0.00 H HETATM 73 H MOL A 1 -2.265 7.825 -4.430 0.00 H HETATM 74 H MOL A 1 -1.429 8.915 -3.536 0.00 H HETATM 75 H MOL A 1 -1.037 6.202 -5.717 0.00 H HETATM 76 H MOL A 1 0.600 6.235 -5.670 0.00 H HETATM 77 H MOL A 1 0.646 8.237 -6.915 0.00 H HETATM 78 H MOL A 1 -0.265 7.151 -7.734 0.00 H CONECT 1 2 6 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 46 47 CONECT 4 3 5 48 49 CONECT 5 4 6 7 CONECT 6 1 5 10 CONECT 7 5 8 CONECT 8 7 9 50 CONECT 9 8 10 11 CONECT 10 6 9 51 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 19 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 52 CONECT 17 16 18 53 CONECT 18 17 19 20 CONECT 19 13 18 54 CONECT 20 18 21 24 CONECT 21 20 22 CONECT 22 21 23 33 CONECT 23 22 24 25 CONECT 24 20 23 28 CONECT 25 23 26 55 56 CONECT 26 25 27 57 58 CONECT 27 26 28 29 CONECT 28 24 27 59 60 CONECT 29 27 30 31 32 CONECT 30 29 CONECT 31 29 CONECT 32 29 61 62 63 CONECT 33 22 34 64 65 CONECT 34 33 35 66 67 CONECT 35 34 36 68 69 CONECT 36 35 37 41 70 CONECT 37 36 38 71 72 CONECT 38 37 39 73 74 CONECT 39 38 40 CONECT 40 39 41 75 76 CONECT 41 36 40 77 78 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 3 CONECT 48 4 CONECT 49 4 CONECT 50 8 CONECT 51 10 CONECT 52 16 CONECT 53 17 CONECT 54 19 CONECT 55 25 CONECT 56 25 CONECT 57 26 CONECT 58 26 CONECT 59 28 CONECT 60 28 CONECT 61 32 CONECT 62 32 CONECT 63 32 CONECT 64 33 CONECT 65 33 CONECT 66 34 CONECT 67 34 CONECT 68 35 CONECT 69 35 CONECT 70 36 CONECT 71 37 CONECT 72 37 CONECT 73 38 CONECT 74 38 CONECT 75 40 CONECT 76 40 CONECT 77 41 CONECT 78 41 MASTER 0 0 0 0 0 0 0 0 78 0 78 0 END HEADER TITLE CatS_67:1_D HETATM 1 C MOL A 1 -13.128 9.296 0.636 -0.17 C HETATM 2 N MOL A 1 -13.784 9.524 1.975 -0.05 N1+ HETATM 3 C MOL A 1 -14.010 8.266 2.767 -0.18 C HETATM 4 C MOL A 1 -12.649 7.601 3.051 -0.39 C HETATM 5 C MOL A 1 -11.676 7.632 1.880 -0.19 C HETATM 6 C MOL A 1 -11.883 8.427 0.762 -0.21 C HETATM 7 C MOL A 1 -10.550 6.843 1.969 -0.38 C HETATM 8 C MOL A 1 -9.633 6.836 0.953 -0.35 C HETATM 9 C MOL A 1 -9.834 7.628 -0.172 -0.20 C HETATM 10 C MOL A 1 -10.968 8.426 -0.263 -0.23 C HETATM 11 C MOL A 1 -8.832 7.561 -1.202 -0.35 C HETATM 12 C MOL A 1 -7.923 7.415 -2.001 -0.41 C HETATM 13 C MOL A 1 -6.779 7.122 -2.821 -0.36 C HETATM 14 C MOL A 1 -5.828 6.131 -2.587 -0.43 C HETATM 15 CL MOL A 1 -5.931 5.115 -1.177 -1.04 CL HETATM 16 C MOL A 1 -4.804 5.970 -3.493 -0.42 C HETATM 17 C MOL A 1 -4.714 6.777 -4.609 -0.36 C HETATM 18 C MOL A 1 -5.651 7.774 -4.837 -0.29 C HETATM 19 C MOL A 1 -6.673 7.937 -3.935 -0.26 C HETATM 20 C MOL A 1 -5.638 8.644 -5.996 -0.25 C HETATM 21 N MOL A 1 -4.522 9.119 -6.503 -0.09 N HETATM 22 N MOL A 1 -4.770 9.823 -7.628 -0.03 N HETATM 23 C MOL A 1 -6.123 9.765 -7.771 -0.17 C HETATM 24 C MOL A 1 -6.719 9.071 -6.798 -0.20 C HETATM 25 C MOL A 1 -6.938 10.402 -8.885 -0.15 C HETATM 26 C MOL A 1 -8.406 9.915 -8.883 -0.17 C HETATM 27 N MOL A 1 -8.985 9.861 -7.525 -0.00 N HETATM 28 C MOL A 1 -8.230 8.866 -6.725 -0.24 C HETATM 29 S MOL A 1 -10.614 9.799 -7.511 -0.26 S HETATM 30 O MOL A 1 -11.084 10.982 -8.156 0.01 O HETATM 31 O MOL A 1 -11.020 9.576 -6.161 -0.08 O HETATM 32 C MOL A 1 -11.129 8.363 -8.490 -0.24 C HETATM 33 C MOL A 1 -3.706 10.361 -8.487 -0.23 C HETATM 34 C MOL A 1 -2.273 10.624 -7.986 -0.23 C HETATM 35 C MOL A 1 -1.391 9.358 -8.088 -0.33 C HETATM 36 N MOL A 1 -1.387 8.485 -6.855 -0.01 N1+ HETATM 37 C MOL A 1 -0.210 7.543 -6.794 -0.54 C HETATM 38 C MOL A 1 -0.333 6.657 -5.539 -0.64 C HETATM 39 O MOL A 1 -0.399 7.478 -4.358 -0.29 O HETATM 40 C MOL A 1 -1.543 8.355 -4.362 -0.61 C HETATM 41 C MOL A 1 -1.514 9.292 -5.586 -0.26 C HETATM 42 H MOL A 1 -13.779 8.846 0.025 0.00 H HETATM 43 H MOL A 1 -12.853 10.185 0.269 0.00 H HETATM 44 H MOL A 1 -14.575 9.961 1.862 0.04 H HETATM 45 H MOL A 1 -13.279 10.097 2.470 -0.15 H HETATM 46 H MOL A 1 -14.591 7.639 2.246 0.00 H HETATM 47 H MOL A 1 -14.464 8.487 3.630 0.00 H HETATM 48 H MOL A 1 -12.812 6.646 3.299 0.00 H HETATM 49 H MOL A 1 -12.224 8.126 3.787 0.00 H HETATM 50 H MOL A 1 -10.402 6.274 2.778 0.00 H HETATM 51 H MOL A 1 -8.818 6.261 1.020 0.00 H HETATM 52 H MOL A 1 -11.118 8.997 -1.070 0.00 H HETATM 53 H MOL A 1 -4.118 5.259 -3.341 0.00 H HETATM 54 H MOL A 1 -3.966 6.641 -5.260 0.00 H HETATM 55 H MOL A 1 -7.352 8.656 -4.085 0.00 H HETATM 56 H MOL A 1 -6.520 10.172 -9.764 0.00 H HETATM 57 H MOL A 1 -6.942 11.391 -8.735 0.00 H HETATM 58 H MOL A 1 -8.442 9.001 -9.286 0.00 H HETATM 59 H MOL A 1 -8.943 10.571 -9.414 0.00 H HETATM 60 H MOL A 1 -8.517 8.935 -5.770 0.00 H HETATM 61 H MOL A 1 -8.429 7.963 -7.106 0.00 H HETATM 62 H MOL A 1 -11.590 7.709 -7.890 0.00 H HETATM 63 H MOL A 1 -11.754 8.654 -9.214 0.00 H HETATM 64 H MOL A 1 -10.327 7.934 -8.905 0.00 H HETATM 65 H MOL A 1 -4.045 11.237 -8.830 0.00 H HETATM 66 H MOL A 1 -3.557 9.601 -9.120 0.00 H HETATM 67 H MOL A 1 -2.311 10.920 -7.031 0.00 H HETATM 68 H MOL A 1 -1.867 11.334 -8.561 0.00 H HETATM 69 H MOL A 1 -0.451 9.647 -8.271 0.00 H HETATM 70 H MOL A 1 -1.781 8.803 -8.822 0.00 H HETATM 71 H MOL A 1 -2.134 7.965 -6.900 -0.07 H HETATM 72 H MOL A 1 0.640 8.069 -6.752 0.00 H HETATM 73 H MOL A 1 -0.199 6.966 -7.611 0.00 H HETATM 74 H MOL A 1 0.461 6.052 -5.480 0.00 H HETATM 75 H MOL A 1 -1.169 6.112 -5.604 0.00 H HETATM 76 H MOL A 1 -1.539 8.904 -3.526 0.00 H HETATM 77 H MOL A 1 -2.371 7.797 -4.408 0.00 H HETATM 78 H MOL A 1 -2.359 9.826 -5.616 0.00 H HETATM 79 H MOL A 1 -0.729 9.906 -5.509 0.00 H CONECT 1 2 6 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 46 47 CONECT 4 3 5 48 49 CONECT 5 4 6 7 CONECT 6 1 5 10 CONECT 7 5 8 50 CONECT 8 7 9 51 CONECT 9 8 10 11 CONECT 10 6 9 52 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 19 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 53 CONECT 17 16 18 54 CONECT 18 17 19 20 CONECT 19 13 18 55 CONECT 20 18 21 24 CONECT 21 20 22 CONECT 22 21 23 33 CONECT 23 22 24 25 CONECT 24 20 23 28 CONECT 25 23 26 56 57 CONECT 26 25 27 58 59 CONECT 27 26 28 29 CONECT 28 24 27 60 61 CONECT 29 27 30 31 32 CONECT 30 29 CONECT 31 29 CONECT 32 29 62 63 64 CONECT 33 22 34 65 66 CONECT 34 33 35 67 68 CONECT 35 34 36 69 70 CONECT 36 35 37 41 71 CONECT 37 36 38 72 73 CONECT 38 37 39 74 75 CONECT 39 38 40 CONECT 40 39 41 76 77 CONECT 41 36 40 78 79 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 3 CONECT 48 4 CONECT 49 4 CONECT 50 7 CONECT 51 8 CONECT 52 10 CONECT 53 16 CONECT 54 17 CONECT 55 19 CONECT 56 25 CONECT 57 25 CONECT 58 26 CONECT 59 26 CONECT 60 28 CONECT 61 28 CONECT 62 32 CONECT 63 32 CONECT 64 32 CONECT 65 33 CONECT 66 33 CONECT 67 34 CONECT 68 34 CONECT 69 35 CONECT 70 35 CONECT 71 36 CONECT 72 37 CONECT 73 37 CONECT 74 38 CONECT 75 38 CONECT 76 40 CONECT 77 40 CONECT 78 41 CONECT 79 41 MASTER 0 0 0 0 0 0 0 0 79 0 79 0 END HEADER TITLE CatS_71:1_D HETATM 1 C MOL A 1 -14.735 -1.773 4.262 -0.22 C HETATM 2 O MOL A 1 -13.931 -1.752 5.459 -0.09 O HETATM 3 C MOL A 1 -13.279 -0.623 5.832 -0.47 C HETATM 4 O MOL A 1 -12.514 -0.641 6.781 -0.13 O HETATM 5 C MOL A 1 -13.563 0.643 5.040 -0.35 C HETATM 6 C MOL A 1 -12.819 0.610 3.684 -0.17 C HETATM 7 N MOL A 1 -13.070 1.840 5.808 -0.07 N1+ HETATM 8 C MOL A 1 -13.369 3.155 5.139 -0.43 C HETATM 9 C MOL A 1 -12.918 3.147 3.684 -0.32 C HETATM 10 C MOL A 1 -12.671 1.966 3.002 -0.36 C HETATM 11 C MOL A 1 -12.771 4.350 3.043 -0.28 C HETATM 12 C MOL A 1 -12.367 4.392 1.713 -0.11 C HETATM 13 C MOL A 1 -12.112 3.205 1.035 0.30 C HETATM 14 C MOL A 1 -12.267 2.006 1.682 -0.17 C HETATM 15 C MOL A 1 -12.229 5.671 1.068 -0.30 C HETATM 16 C MOL A 1 -12.077 6.742 0.503 -0.28 C HETATM 17 C MOL A 1 -11.850 7.987 -0.183 -0.15 C HETATM 18 C MOL A 1 -12.432 9.178 0.242 -0.18 C HETATM 19 CL MOL A 1 -13.478 9.199 1.631 -0.48 CL HETATM 20 C MOL A 1 -12.172 10.340 -0.444 -0.11 C HETATM 21 C MOL A 1 -11.339 10.331 -1.544 -0.09 C HETATM 22 C MOL A 1 -10.755 9.149 -1.982 -0.15 C HETATM 23 C MOL A 1 -11.019 7.985 -1.294 -0.15 C HETATM 24 C MOL A 1 -9.858 9.073 -3.123 -0.15 C HETATM 25 N MOL A 1 -8.550 9.114 -2.981 -0.08 N HETATM 26 N MOL A 1 -7.933 9.047 -4.180 -0.01 N HETATM 27 C MOL A 1 -8.945 8.963 -5.078 -0.16 C HETATM 28 C MOL A 1 -10.150 8.963 -4.503 -0.07 C HETATM 29 C MOL A 1 -8.774 8.881 -6.582 -0.27 C HETATM 30 C MOL A 1 -10.100 9.238 -7.290 -0.19 C HETATM 31 N MOL A 1 -11.244 8.489 -6.728 -0.02 N HETATM 32 C MOL A 1 -11.440 8.887 -5.313 -0.11 C HETATM 33 S MOL A 1 -12.559 8.472 -7.681 -0.50 S HETATM 34 O MOL A 1 -12.142 8.022 -8.968 -0.14 O HETATM 35 O MOL A 1 -13.550 7.695 -7.011 -0.17 O HETATM 36 C MOL A 1 -13.175 10.171 -7.827 -0.06 C HETATM 37 C MOL A 1 -6.481 9.132 -4.386 -0.29 C HETATM 38 C MOL A 1 -5.799 7.757 -4.480 -0.35 C HETATM 39 C MOL A 1 -5.207 7.391 -3.105 -0.37 C HETATM 40 N MOL A 1 -5.276 5.920 -2.779 -0.04 N1+ HETATM 41 C MOL A 1 -5.476 5.699 -1.301 -0.56 C HETATM 42 C MOL A 1 -6.942 5.973 -0.913 -0.59 C HETATM 43 O MOL A 1 -7.831 5.171 -1.713 -0.14 O HETATM 44 C MOL A 1 -7.710 5.459 -3.119 -0.48 C HETATM 45 C MOL A 1 -6.281 5.164 -3.614 -0.64 C HETATM 46 H MOL A 1 -14.549 0.703 4.886 0.00 H HETATM 47 H MOL A 1 -14.700 -0.872 3.830 0.00 H HETATM 48 H MOL A 1 -14.382 -2.463 3.630 0.00 H HETATM 49 H MOL A 1 -15.681 -2.000 4.495 0.00 H HETATM 50 H MOL A 1 -13.321 0.002 3.067 0.00 H HETATM 51 H MOL A 1 -11.892 0.291 3.879 0.00 H HETATM 52 H MOL A 1 -12.171 1.759 5.934 -0.04 H HETATM 53 H MOL A 1 -13.410 1.839 6.651 -0.27 H HETATM 54 H MOL A 1 -12.893 3.887 5.626 0.00 H HETATM 55 H MOL A 1 -14.358 3.305 5.161 0.00 H HETATM 56 H MOL A 1 -12.957 5.201 3.534 0.00 H HETATM 57 H MOL A 1 -11.816 3.226 0.080 0.00 H HETATM 58 H MOL A 1 -12.085 1.152 1.194 0.00 H HETATM 59 H MOL A 1 -12.589 11.198 -0.144 0.00 H HETATM 60 H MOL A 1 -11.155 11.184 -2.031 0.00 H HETATM 61 H MOL A 1 -10.606 7.127 -1.600 0.00 H HETATM 62 H MOL A 1 -8.501 7.953 -6.835 0.00 H HETATM 63 H MOL A 1 -8.069 9.531 -6.866 0.00 H HETATM 64 H MOL A 1 -10.016 9.023 -8.263 0.00 H HETATM 65 H MOL A 1 -10.272 10.213 -7.152 0.00 H HETATM 66 H MOL A 1 -11.877 9.786 -5.295 0.00 H HETATM 67 H MOL A 1 -12.004 8.177 -4.891 0.00 H HETATM 68 H MOL A 1 -14.083 10.225 -7.411 0.00 H HETATM 69 H MOL A 1 -12.552 10.798 -7.359 0.00 H HETATM 70 H MOL A 1 -13.230 10.427 -8.792 0.00 H HETATM 71 H MOL A 1 -6.080 9.637 -3.622 0.00 H HETATM 72 H MOL A 1 -6.332 9.596 -5.260 0.00 H HETATM 73 H MOL A 1 -5.069 7.789 -5.163 0.00 H HETATM 74 H MOL A 1 -6.470 7.067 -4.751 0.00 H HETATM 75 H MOL A 1 -5.708 7.895 -2.401 0.00 H HETATM 76 H MOL A 1 -4.238 7.634 -3.134 0.00 H HETATM 77 H MOL A 1 -4.456 5.574 -2.980 -0.47 H HETATM 78 H MOL A 1 -4.877 6.315 -0.789 0.00 H HETATM 79 H MOL A 1 -5.255 4.749 -1.081 0.00 H HETATM 80 H MOL A 1 -7.147 6.941 -1.057 0.00 H HETATM 81 H MOL A 1 -7.072 5.736 0.050 0.00 H HETATM 82 H MOL A 1 -7.923 6.424 -3.278 0.00 H HETATM 83 H MOL A 1 -8.350 4.879 -3.622 0.00 H HETATM 84 H MOL A 1 -6.100 4.183 -3.544 0.00 H HETATM 85 H MOL A 1 -6.199 5.455 -4.567 0.00 H CONECT 1 2 47 48 49 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 46 CONECT 6 5 10 50 51 CONECT 7 5 8 52 53 CONECT 8 7 9 54 55 CONECT 9 8 10 11 CONECT 10 6 9 14 CONECT 11 9 12 56 CONECT 12 11 13 15 CONECT 13 12 14 57 CONECT 14 10 13 58 CONECT 15 12 16 CONECT 16 15 17 CONECT 17 16 18 23 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 59 CONECT 21 20 22 60 CONECT 22 21 23 24 CONECT 23 17 22 61 CONECT 24 22 25 28 CONECT 25 24 26 CONECT 26 25 27 37 CONECT 27 26 28 29 CONECT 28 24 27 32 CONECT 29 27 30 62 63 CONECT 30 29 31 64 65 CONECT 31 30 32 33 CONECT 32 28 31 66 67 CONECT 33 31 34 35 36 CONECT 34 33 CONECT 35 33 CONECT 36 33 68 69 70 CONECT 37 26 38 71 72 CONECT 38 37 39 73 74 CONECT 39 38 40 75 76 CONECT 40 39 41 45 77 CONECT 41 40 42 78 79 CONECT 42 41 43 80 81 CONECT 43 42 44 CONECT 44 43 45 82 83 CONECT 45 40 44 84 85 CONECT 46 5 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 6 CONECT 51 6 CONECT 52 7 CONECT 53 7 CONECT 54 8 CONECT 55 8 CONECT 56 11 CONECT 57 13 CONECT 58 14 CONECT 59 20 CONECT 60 21 CONECT 61 23 CONECT 62 29 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 32 CONECT 67 32 CONECT 68 36 CONECT 69 36 CONECT 70 36 CONECT 71 37 CONECT 72 37 CONECT 73 38 CONECT 74 38 CONECT 75 39 CONECT 76 39 CONECT 77 40 CONECT 78 41 CONECT 79 41 CONECT 80 42 CONECT 81 42 CONECT 82 44 CONECT 83 44 CONECT 84 45 CONECT 85 45 MASTER 0 0 0 0 0 0 0 0 85 0 85 0 END HEADER TITLE CatS_72:1_D HETATM 1 C MOL A 1 -13.016 2.789 5.196 -0.42 C HETATM 2 N MOL A 1 -13.039 1.378 5.733 -0.07 N1+ HETATM 3 C MOL A 1 -13.892 0.429 4.936 -0.33 C HETATM 4 C MOL A 1 -13.918 -0.929 5.595 -0.49 C HETATM 5 O MOL A 1 -14.737 -1.787 5.114 0.01 O1- HETATM 6 O MOL A 1 -13.123 -1.117 6.583 -0.14 O HETATM 7 C MOL A 1 -13.322 0.345 3.506 -0.42 C HETATM 8 C MOL A 1 -12.923 1.689 2.913 -0.25 C HETATM 9 C MOL A 1 -12.765 2.824 3.692 -0.24 C HETATM 10 C MOL A 1 -12.706 1.744 1.553 -0.34 C HETATM 11 C MOL A 1 -12.340 2.923 0.963 0.05 C HETATM 12 C MOL A 1 -12.183 4.069 1.735 0.03 C HETATM 13 C MOL A 1 -12.397 4.012 3.108 -0.26 C HETATM 14 C MOL A 1 -11.807 5.277 1.049 -0.29 C HETATM 15 C MOL A 1 -11.580 6.348 0.513 -0.29 C HETATM 16 C MOL A 1 -11.448 7.665 -0.049 -0.17 C HETATM 17 C MOL A 1 -11.993 8.831 0.483 -0.20 C HETATM 18 CL MOL A 1 -12.932 8.781 1.948 -0.57 CL HETATM 19 C MOL A 1 -11.772 10.025 -0.166 -0.07 C HETATM 20 C MOL A 1 -11.019 10.066 -1.322 -0.07 C HETATM 21 C MOL A 1 -10.472 8.909 -1.853 -0.16 C HETATM 22 C MOL A 1 -10.695 7.713 -1.212 -0.18 C HETATM 23 C MOL A 1 -9.643 8.876 -3.043 -0.16 C HETATM 24 N MOL A 1 -8.331 8.830 -2.952 -0.08 N HETATM 25 N MOL A 1 -7.763 8.812 -4.173 -0.00 N HETATM 26 C MOL A 1 -8.815 8.846 -5.034 -0.17 C HETATM 27 C MOL A 1 -9.995 8.881 -4.410 -0.10 C HETATM 28 C MOL A 1 -8.715 8.861 -6.549 -0.29 C HETATM 29 C MOL A 1 -10.074 9.188 -7.213 -0.19 C HETATM 30 N MOL A 1 -11.214 8.489 -6.577 -0.03 N HETATM 31 C MOL A 1 -11.318 8.928 -5.165 -0.10 C HETATM 32 S MOL A 1 -12.626 8.481 -7.395 -0.49 S HETATM 33 O MOL A 1 -12.342 8.018 -8.715 -0.12 O HETATM 34 O MOL A 1 -13.571 7.737 -6.628 -0.17 O HETATM 35 C MOL A 1 -13.207 10.195 -7.528 -0.06 C HETATM 36 C MOL A 1 -6.314 8.909 -4.380 -0.32 C HETATM 37 C MOL A 1 -5.378 7.692 -4.285 -0.42 C HETATM 38 C MOL A 1 -5.153 7.293 -2.808 -0.33 C HETATM 39 N MOL A 1 -5.300 5.811 -2.548 -0.03 N1+ HETATM 40 C MOL A 1 -5.583 5.491 -1.103 -0.58 C HETATM 41 C MOL A 1 -7.038 5.880 -0.774 -0.63 C HETATM 42 O MOL A 1 -7.967 5.253 -1.682 -0.09 O HETATM 43 C MOL A 1 -7.709 5.580 -3.061 -0.44 C HETATM 44 C MOL A 1 -6.290 5.136 -3.463 -0.60 C HETATM 45 H MOL A 1 -14.835 0.761 4.897 0.00 H HETATM 46 H MOL A 1 -13.896 3.224 5.388 0.00 H HETATM 47 H MOL A 1 -12.268 3.277 5.645 0.00 H HETATM 48 H MOL A 1 -13.313 1.382 6.601 -0.29 H HETATM 49 H MOL A 1 -12.189 1.051 5.769 -0.11 H HETATM 50 H MOL A 1 -14.014 -0.068 2.914 0.00 H HETATM 51 H MOL A 1 -12.487 -0.202 3.561 0.00 H HETATM 52 H MOL A 1 -12.817 0.921 0.996 0.00 H HETATM 53 H MOL A 1 -12.185 2.961 -0.024 0.00 H HETATM 54 H MOL A 1 -12.283 4.833 3.667 0.00 H HETATM 55 H MOL A 1 -12.160 10.869 0.203 0.00 H HETATM 56 H MOL A 1 -10.867 10.941 -1.782 0.00 H HETATM 57 H MOL A 1 -10.310 6.870 -1.588 0.00 H HETATM 58 H MOL A 1 -8.406 7.963 -6.863 0.00 H HETATM 59 H MOL A 1 -8.064 9.574 -6.810 0.00 H HETATM 60 H MOL A 1 -10.031 8.922 -8.176 0.00 H HETATM 61 H MOL A 1 -10.230 10.170 -7.105 0.00 H HETATM 62 H MOL A 1 -11.660 9.868 -5.148 0.00 H HETATM 63 H MOL A 1 -11.939 8.291 -4.707 0.00 H HETATM 64 H MOL A 1 -14.075 10.283 -7.039 0.00 H HETATM 65 H MOL A 1 -12.531 10.813 -7.128 0.00 H HETATM 66 H MOL A 1 -13.337 10.433 -8.491 0.00 H HETATM 67 H MOL A 1 -5.981 9.571 -3.708 0.00 H HETATM 68 H MOL A 1 -6.263 9.128 -5.355 0.00 H HETATM 69 H MOL A 1 -4.499 7.918 -4.705 0.00 H HETATM 70 H MOL A 1 -5.799 6.923 -4.766 0.00 H HETATM 71 H MOL A 1 -5.818 7.782 -2.244 0.00 H HETATM 72 H MOL A 1 -4.210 7.535 -2.582 0.00 H HETATM 73 H MOL A 1 -4.491 5.435 -2.726 -0.51 H HETATM 74 H MOL A 1 -4.956 6.005 -0.517 0.00 H HETATM 75 H MOL A 1 -5.453 4.513 -0.944 0.00 H HETATM 76 H MOL A 1 -7.135 6.873 -0.840 0.00 H HETATM 77 H MOL A 1 -7.246 5.567 0.153 0.00 H HETATM 78 H MOL A 1 -7.796 6.568 -3.189 0.00 H HETATM 79 H MOL A 1 -8.372 5.102 -3.637 0.00 H HETATM 80 H MOL A 1 -6.207 4.143 -3.378 0.00 H HETATM 81 H MOL A 1 -6.108 5.391 -4.413 0.00 H CONECT 1 2 9 46 47 CONECT 2 1 3 48 49 CONECT 3 2 4 7 45 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 CONECT 7 3 8 50 51 CONECT 8 7 9 10 CONECT 9 1 8 13 CONECT 10 8 11 52 CONECT 11 10 12 53 CONECT 12 11 13 14 CONECT 13 9 12 54 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 22 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 55 CONECT 20 19 21 56 CONECT 21 20 22 23 CONECT 22 16 21 57 CONECT 23 21 24 27 CONECT 24 23 25 CONECT 25 24 26 36 CONECT 26 25 27 28 CONECT 27 23 26 31 CONECT 28 26 29 58 59 CONECT 29 28 30 60 61 CONECT 30 29 31 32 CONECT 31 27 30 62 63 CONECT 32 30 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 64 65 66 CONECT 36 25 37 67 68 CONECT 37 36 38 69 70 CONECT 38 37 39 71 72 CONECT 39 38 40 44 73 CONECT 40 39 41 74 75 CONECT 41 40 42 76 77 CONECT 42 41 43 CONECT 43 42 44 78 79 CONECT 44 39 43 80 81 CONECT 45 3 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 7 CONECT 51 7 CONECT 52 10 CONECT 53 11 CONECT 54 13 CONECT 55 19 CONECT 56 20 CONECT 57 22 CONECT 58 28 CONECT 59 28 CONECT 60 29 CONECT 61 29 CONECT 62 31 CONECT 63 31 CONECT 64 35 CONECT 65 35 CONECT 66 35 CONECT 67 36 CONECT 68 36 CONECT 69 37 CONECT 70 37 CONECT 71 38 CONECT 72 38 CONECT 73 39 CONECT 74 40 CONECT 75 40 CONECT 76 41 CONECT 77 41 CONECT 78 43 CONECT 79 43 CONECT 80 44 CONECT 81 44 MASTER 0 0 0 0 0 0 0 0 81 0 81 0 END HEADER TITLE CatS_73:1_D HETATM 1 C MOL A 1 -13.683 2.109 5.032 -0.46 C HETATM 2 C MOL A 1 -13.493 2.250 3.512 -0.27 C HETATM 3 C MOL A 1 -12.220 1.469 3.135 -0.34 C HETATM 4 C MOL A 1 -14.726 1.600 2.854 -0.26 C HETATM 5 O MOL A 1 -13.371 3.661 3.201 0.54 O HETATM 6 C MOL A 1 -13.104 4.041 1.919 -0.15 C HETATM 7 O MOL A 1 -13.037 3.175 1.050 0.09 O HETATM 8 N MOL A 1 -12.909 5.355 1.639 -0.02 N HETATM 9 C MOL A 1 -12.906 6.430 2.668 -0.29 C HETATM 10 C MOL A 1 -13.348 7.815 2.136 -0.27 C HETATM 11 C MOL A 1 -13.772 6.191 3.888 -0.22 C HETATM 12 O MOL A 1 -14.736 5.450 3.949 0.59 O HETATM 13 O MOL A 1 -13.350 6.914 4.939 -0.03 O HETATM 14 C MOL A 1 -14.129 6.828 6.144 -0.45 C HETATM 15 C MOL A 1 -12.558 5.686 0.245 -0.23 C HETATM 16 C MOL A 1 -12.543 7.154 -0.143 -0.14 C HETATM 17 C MOL A 1 -12.897 8.164 0.729 -0.21 C HETATM 18 C MOL A 1 -12.163 7.458 -1.423 0.46 C HETATM 19 C MOL A 1 -12.133 8.778 -1.857 -0.08 C HETATM 20 C MOL A 1 -12.483 9.795 -0.976 -0.14 C HETATM 21 C MOL A 1 -12.861 9.480 0.307 -0.19 C HETATM 22 C MOL A 1 -11.748 9.004 -3.227 -0.17 C HETATM 23 C MOL A 1 -11.319 9.142 -4.362 -0.13 C HETATM 24 C MOL A 1 -10.677 9.236 -5.649 -0.10 C HETATM 25 C MOL A 1 -11.359 9.298 -6.866 -0.15 C HETATM 26 CL MOL A 1 -13.102 9.275 -6.918 -0.34 CL HETATM 27 C MOL A 1 -10.633 9.373 -8.033 -0.13 C HETATM 28 C MOL A 1 -9.253 9.390 -8.007 -0.15 C HETATM 29 C MOL A 1 -8.566 9.322 -6.803 -0.15 C HETATM 30 C MOL A 1 -9.287 9.245 -5.633 -0.14 C HETATM 31 C MOL A 1 -7.114 9.324 -6.731 -0.17 C HETATM 32 N MOL A 1 -6.347 10.203 -7.350 -0.04 N HETATM 33 N MOL A 1 -5.045 9.969 -7.057 -0.01 N HETATM 34 C MOL A 1 -5.058 8.897 -6.233 -0.25 C HETATM 35 C MOL A 1 -6.288 8.448 -5.986 -0.23 C HETATM 36 C MOL A 1 -3.820 8.262 -5.634 -0.12 C HETATM 37 C MOL A 1 -4.205 7.401 -4.413 -0.41 C HETATM 38 N MOL A 1 -5.321 6.476 -4.719 -0.06 N HETATM 39 C MOL A 1 -6.534 7.263 -5.058 -0.27 C HETATM 40 S MOL A 1 -5.566 5.255 -3.672 -1.16 S HETATM 41 O MOL A 1 -4.354 4.505 -3.614 -0.16 O HETATM 42 O MOL A 1 -6.751 4.568 -4.074 -0.35 O HETATM 43 C MOL A 1 -5.842 5.981 -2.032 -0.68 C HETATM 44 C MOL A 1 -3.900 10.810 -7.426 -0.21 C HETATM 45 C MOL A 1 -2.431 10.445 -7.167 0.03 C HETATM 46 C MOL A 1 -1.721 10.062 -8.490 -0.25 C HETATM 47 N MOL A 1 -0.803 8.860 -8.402 0.02 N1+ HETATM 48 C MOL A 1 -0.450 8.467 -6.987 -0.30 C HETATM 49 C MOL A 1 0.390 7.176 -7.016 -0.60 C HETATM 50 O MOL A 1 1.581 7.381 -7.798 -0.15 O HETATM 51 C MOL A 1 1.286 7.723 -9.166 -0.61 C HETATM 52 C MOL A 1 0.438 9.010 -9.248 -0.35 C HETATM 53 H MOL A 1 -11.940 6.414 2.927 0.00 H HETATM 54 H MOL A 1 -13.678 3.019 5.447 0.00 H HETATM 55 H MOL A 1 -14.555 1.657 5.223 0.00 H HETATM 56 H MOL A 1 -12.941 1.559 5.414 0.00 H HETATM 57 H MOL A 1 -11.552 2.103 2.744 0.00 H HETATM 58 H MOL A 1 -11.835 1.035 3.950 0.00 H HETATM 59 H MOL A 1 -12.445 0.761 2.465 0.00 H HETATM 60 H MOL A 1 -15.217 2.293 2.326 0.00 H HETATM 61 H MOL A 1 -14.435 0.859 2.248 0.00 H HETATM 62 H MOL A 1 -15.327 1.225 3.560 0.00 H HETATM 63 H MOL A 1 -12.988 8.511 2.757 0.00 H HETATM 64 H MOL A 1 -14.346 7.781 2.097 0.00 H HETATM 65 H MOL A 1 -14.899 6.209 5.990 0.00 H HETATM 66 H MOL A 1 -13.561 6.479 6.890 0.00 H HETATM 67 H MOL A 1 -14.469 7.735 6.390 0.00 H HETATM 68 H MOL A 1 -13.215 5.223 -0.349 0.00 H HETATM 69 H MOL A 1 -11.609 5.387 0.142 0.00 H HETATM 70 H MOL A 1 -11.905 6.724 -2.051 0.00 H HETATM 71 H MOL A 1 -12.459 10.750 -1.273 0.00 H HETATM 72 H MOL A 1 -13.114 10.210 0.942 0.00 H HETATM 73 H MOL A 1 -11.111 9.416 -8.910 0.00 H HETATM 74 H MOL A 1 -8.743 9.451 -8.865 0.00 H HETATM 75 H MOL A 1 -8.804 9.195 -4.759 0.00 H HETATM 76 H MOL A 1 -3.183 8.978 -5.350 0.00 H HETATM 77 H MOL A 1 -3.386 7.679 -6.321 0.00 H HETATM 78 H MOL A 1 -4.478 8.004 -3.664 0.00 H HETATM 79 H MOL A 1 -3.409 6.851 -4.158 0.00 H HETATM 80 H MOL A 1 -7.192 6.652 -5.499 0.00 H HETATM 81 H MOL A 1 -6.871 7.644 -4.197 0.00 H HETATM 82 H MOL A 1 -6.769 5.759 -1.731 0.00 H HETATM 83 H MOL A 1 -5.179 5.610 -1.383 0.00 H HETATM 84 H MOL A 1 -5.731 6.973 -2.081 0.00 H HETATM 85 H MOL A 1 -4.048 11.684 -6.963 0.00 H HETATM 86 H MOL A 1 -3.934 10.740 -8.423 0.00 H HETATM 87 H MOL A 1 -2.391 9.672 -6.534 0.00 H HETATM 88 H MOL A 1 -1.968 11.238 -6.772 0.00 H HETATM 89 H MOL A 1 -1.179 10.847 -8.790 0.00 H HETATM 90 H MOL A 1 -2.445 9.811 -9.132 0.00 H HETATM 91 H MOL A 1 -1.263 8.161 -8.762 -0.03 H HETATM 92 H MOL A 1 -1.288 8.312 -6.463 0.00 H HETATM 93 H MOL A 1 0.076 9.200 -6.555 0.00 H HETATM 94 H MOL A 1 -0.150 6.437 -7.419 0.00 H HETATM 95 H MOL A 1 0.650 6.933 -6.082 0.00 H HETATM 96 H MOL A 1 0.784 6.971 -9.592 0.00 H HETATM 97 H MOL A 1 2.149 7.883 -9.646 0.00 H HETATM 98 H MOL A 1 0.974 9.786 -8.917 0.00 H HETATM 99 H MOL A 1 0.171 9.168 -10.198 0.00 H CONECT 1 2 54 55 56 CONECT 2 1 3 4 5 CONECT 3 2 57 58 59 CONECT 4 2 60 61 62 CONECT 5 2 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 15 CONECT 9 8 10 11 53 CONECT 10 9 17 63 64 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 65 66 67 CONECT 15 8 16 68 69 CONECT 16 15 17 18 CONECT 17 10 16 21 CONECT 18 16 19 70 CONECT 19 18 20 22 CONECT 20 19 21 71 CONECT 21 17 20 72 CONECT 22 19 23 CONECT 23 22 24 CONECT 24 23 25 30 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 73 CONECT 28 27 29 74 CONECT 29 28 30 31 CONECT 30 24 29 75 CONECT 31 29 32 35 CONECT 32 31 33 CONECT 33 32 34 44 CONECT 34 33 35 36 CONECT 35 31 34 39 CONECT 36 34 37 76 77 CONECT 37 36 38 78 79 CONECT 38 37 39 40 CONECT 39 35 38 80 81 CONECT 40 38 41 42 43 CONECT 41 40 CONECT 42 40 CONECT 43 40 82 83 84 CONECT 44 33 45 85 86 CONECT 45 44 46 87 88 CONECT 46 45 47 89 90 CONECT 47 46 48 52 91 CONECT 48 47 49 92 93 CONECT 49 48 50 94 95 CONECT 50 49 51 CONECT 51 50 52 96 97 CONECT 52 47 51 98 99 CONECT 53 9 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 3 CONECT 58 3 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 4 CONECT 63 10 CONECT 64 10 CONECT 65 14 CONECT 66 14 CONECT 67 14 CONECT 68 15 CONECT 69 15 CONECT 70 18 CONECT 71 20 CONECT 72 21 CONECT 73 27 CONECT 74 28 CONECT 75 30 CONECT 76 36 CONECT 77 36 CONECT 78 37 CONECT 79 37 CONECT 80 39 CONECT 81 39 CONECT 82 43 CONECT 83 43 CONECT 84 43 CONECT 85 44 CONECT 86 44 CONECT 87 45 CONECT 88 45 CONECT 89 46 CONECT 90 46 CONECT 91 47 CONECT 92 48 CONECT 93 48 CONECT 94 49 CONECT 95 49 CONECT 96 51 CONECT 97 51 CONECT 98 52 CONECT 99 52 MASTER 0 0 0 0 0 0 0 0 99 0 99 0 END