COMPND HMDB0040617 HETATM 1 C1 UNL 1 11.596 -1.122 2.041 1.00 0.00 C HETATM 2 C2 UNL 1 10.962 -0.617 0.733 1.00 0.00 C HETATM 3 O1 UNL 1 9.687 -0.326 0.987 1.00 0.00 O HETATM 4 C3 UNL 1 8.673 -1.011 0.332 1.00 0.00 C HETATM 5 O2 UNL 1 7.549 -0.635 0.980 1.00 0.00 O HETATM 6 C4 UNL 1 6.579 0.116 0.366 1.00 0.00 C HETATM 7 C5 UNL 1 5.381 -0.794 0.360 1.00 0.00 C HETATM 8 C6 UNL 1 4.066 -0.147 0.366 1.00 0.00 C HETATM 9 C7 UNL 1 3.932 0.935 1.459 1.00 0.00 C HETATM 10 C8 UNL 1 4.207 0.226 2.746 1.00 0.00 C HETATM 11 C9 UNL 1 4.957 1.952 1.069 1.00 0.00 C HETATM 12 C10 UNL 1 4.581 2.543 -0.255 1.00 0.00 C HETATM 13 C11 UNL 1 3.165 2.887 -0.472 1.00 0.00 C HETATM 14 C12 UNL 1 2.249 2.686 0.716 1.00 0.00 C HETATM 15 C13 UNL 1 2.402 3.941 1.579 1.00 0.00 C HETATM 16 C14 UNL 1 2.547 1.437 1.472 1.00 0.00 C HETATM 17 C15 UNL 1 1.881 1.567 2.820 1.00 0.00 C HETATM 18 C16 UNL 1 0.415 1.619 2.474 1.00 0.00 C HETATM 19 C17 UNL 1 -0.074 2.108 1.361 1.00 0.00 C HETATM 20 C18 UNL 1 -1.588 2.084 1.153 1.00 0.00 C HETATM 21 C19 UNL 1 -2.312 3.180 1.798 1.00 0.00 C HETATM 22 C20 UNL 1 -3.249 4.004 1.022 1.00 0.00 C HETATM 23 C21 UNL 1 -4.690 3.539 1.299 1.00 0.00 C HETATM 24 C22 UNL 1 -3.200 5.432 1.576 1.00 0.00 C HETATM 25 C23 UNL 1 -3.068 4.051 -0.449 1.00 0.00 C HETATM 26 C24 UNL 1 -2.529 2.855 -1.099 1.00 0.00 C HETATM 27 C25 UNL 1 -1.935 1.783 -0.241 1.00 0.00 C HETATM 28 C26 UNL 1 -3.000 0.711 -0.242 1.00 0.00 C HETATM 29 O3 UNL 1 -3.419 0.319 0.865 1.00 0.00 O HETATM 30 O4 UNL 1 -3.516 0.163 -1.386 1.00 0.00 O HETATM 31 C27 UNL 1 -4.538 -0.851 -1.318 1.00 0.00 C HETATM 32 O5 UNL 1 -4.004 -1.999 -1.806 1.00 0.00 O HETATM 33 C28 UNL 1 -4.800 -2.785 -2.617 1.00 0.00 C HETATM 34 C29 UNL 1 -5.326 -2.032 -3.821 1.00 0.00 C HETATM 35 O6 UNL 1 -6.627 -2.477 -4.048 1.00 0.00 O HETATM 36 C30 UNL 1 -5.398 -0.546 -3.544 1.00 0.00 C HETATM 37 O7 UNL 1 -6.232 0.142 -4.376 1.00 0.00 O HETATM 38 C31 UNL 1 -5.773 -0.399 -2.057 1.00 0.00 C HETATM 39 O8 UNL 1 -6.797 -1.251 -1.767 1.00 0.00 O HETATM 40 C32 UNL 1 -7.946 -0.638 -1.285 1.00 0.00 C HETATM 41 O9 UNL 1 -8.992 -0.952 -2.144 1.00 0.00 O HETATM 42 C33 UNL 1 -10.243 -0.586 -1.676 1.00 0.00 C HETATM 43 C34 UNL 1 -11.242 -0.957 -2.740 1.00 0.00 C HETATM 44 C35 UNL 1 -10.525 -1.382 -0.430 1.00 0.00 C HETATM 45 O10 UNL 1 -11.830 -1.382 -0.010 1.00 0.00 O HETATM 46 C36 UNL 1 -12.455 -2.582 0.131 1.00 0.00 C HETATM 47 O11 UNL 1 -12.841 -2.797 1.489 1.00 0.00 O HETATM 48 C37 UNL 1 -13.665 -1.779 1.934 1.00 0.00 C HETATM 49 C38 UNL 1 -14.023 -2.122 3.370 1.00 0.00 C HETATM 50 O12 UNL 1 -12.861 -2.190 4.118 1.00 0.00 O HETATM 51 C39 UNL 1 -14.971 -1.676 1.181 1.00 0.00 C HETATM 52 O13 UNL 1 -15.754 -2.817 1.315 1.00 0.00 O HETATM 53 C40 UNL 1 -14.664 -1.481 -0.275 1.00 0.00 C HETATM 54 O14 UNL 1 -15.829 -1.612 -0.996 1.00 0.00 O HETATM 55 C41 UNL 1 -13.724 -2.591 -0.692 1.00 0.00 C HETATM 56 O15 UNL 1 -14.392 -3.813 -0.586 1.00 0.00 O HETATM 57 C42 UNL 1 -9.562 -0.865 0.619 1.00 0.00 C HETATM 58 O16 UNL 1 -9.625 0.526 0.756 1.00 0.00 O HETATM 59 C43 UNL 1 -8.164 -1.179 0.110 1.00 0.00 C HETATM 60 O17 UNL 1 -7.197 -0.626 0.949 1.00 0.00 O HETATM 61 C44 UNL 1 -0.764 1.091 -0.915 1.00 0.00 C HETATM 62 O18 UNL 1 -1.185 0.783 -2.217 1.00 0.00 O HETATM 63 C45 UNL 1 0.535 1.804 -0.939 1.00 0.00 C HETATM 64 C46 UNL 1 0.800 2.661 0.280 1.00 0.00 C HETATM 65 C47 UNL 1 0.484 4.071 -0.111 1.00 0.00 C HETATM 66 C48 UNL 1 6.367 1.452 1.029 1.00 0.00 C HETATM 67 C49 UNL 1 7.042 1.478 2.408 1.00 0.00 C HETATM 68 C50 UNL 1 7.117 2.516 0.204 1.00 0.00 C HETATM 69 C51 UNL 1 9.047 -2.444 0.397 1.00 0.00 C HETATM 70 O19 UNL 1 8.101 -3.366 0.076 1.00 0.00 O HETATM 71 C52 UNL 1 10.215 -2.628 -0.571 1.00 0.00 C HETATM 72 O20 UNL 1 10.651 -3.941 -0.420 1.00 0.00 O HETATM 73 C53 UNL 1 11.299 -1.626 -0.319 1.00 0.00 C HETATM 74 O21 UNL 1 12.459 -2.311 0.032 1.00 0.00 O HETATM 75 C54 UNL 1 13.527 -2.088 -0.836 1.00 0.00 C HETATM 76 O22 UNL 1 14.531 -1.448 -0.102 1.00 0.00 O HETATM 77 C55 UNL 1 15.602 -1.042 -0.857 1.00 0.00 C HETATM 78 C56 UNL 1 16.358 -2.295 -1.258 1.00 0.00 C HETATM 79 O23 UNL 1 16.786 -2.919 -0.107 1.00 0.00 O HETATM 80 C57 UNL 1 15.399 -3.135 -2.077 1.00 0.00 C HETATM 81 O24 UNL 1 15.209 -2.453 -3.279 1.00 0.00 O HETATM 82 C58 UNL 1 14.106 -3.378 -1.368 1.00 0.00 C HETATM 83 O25 UNL 1 14.399 -4.164 -0.242 1.00 0.00 O HETATM 84 H1 UNL 1 11.968 -2.162 1.922 1.00 0.00 H HETATM 85 H2 UNL 1 10.815 -1.211 2.852 1.00 0.00 H HETATM 86 H3 UNL 1 12.350 -0.437 2.439 1.00 0.00 H HETATM 87 H4 UNL 1 11.506 0.355 0.523 1.00 0.00 H HETATM 88 H5 UNL 1 8.743 -0.658 -0.736 1.00 0.00 H HETATM 89 H6 UNL 1 6.802 0.340 -0.699 1.00 0.00 H HETATM 90 H7 UNL 1 5.431 -1.443 -0.559 1.00 0.00 H HETATM 91 H8 UNL 1 5.396 -1.545 1.204 1.00 0.00 H HETATM 92 H9 UNL 1 3.302 -0.917 0.663 1.00 0.00 H HETATM 93 H10 UNL 1 3.719 0.238 -0.613 1.00 0.00 H HETATM 94 H11 UNL 1 5.214 -0.236 2.799 1.00 0.00 H HETATM 95 H12 UNL 1 4.007 0.794 3.652 1.00 0.00 H HETATM 96 H13 UNL 1 3.516 -0.670 2.769 1.00 0.00 H HETATM 97 H14 UNL 1 5.009 2.821 1.792 1.00 0.00 H HETATM 98 H15 UNL 1 5.195 3.473 -0.460 1.00 0.00 H HETATM 99 H16 UNL 1 4.964 1.821 -1.037 1.00 0.00 H HETATM 100 H17 UNL 1 3.029 3.979 -0.748 1.00 0.00 H HETATM 101 H18 UNL 1 2.816 2.368 -1.396 1.00 0.00 H HETATM 102 H19 UNL 1 2.988 3.791 2.491 1.00 0.00 H HETATM 103 H20 UNL 1 1.430 4.342 1.930 1.00 0.00 H HETATM 104 H21 UNL 1 2.981 4.747 1.036 1.00 0.00 H HETATM 105 H22 UNL 1 1.923 0.630 0.959 1.00 0.00 H HETATM 106 H23 UNL 1 2.012 0.563 3.329 1.00 0.00 H HETATM 107 H24 UNL 1 2.231 2.295 3.505 1.00 0.00 H HETATM 108 H25 UNL 1 -0.266 1.221 3.216 1.00 0.00 H HETATM 109 H26 UNL 1 -1.910 1.131 1.728 1.00 0.00 H HETATM 110 H27 UNL 1 -1.593 3.852 2.376 1.00 0.00 H HETATM 111 H28 UNL 1 -2.915 2.751 2.672 1.00 0.00 H HETATM 112 H29 UNL 1 -5.338 4.388 0.949 1.00 0.00 H HETATM 113 H30 UNL 1 -4.820 3.450 2.390 1.00 0.00 H HETATM 114 H31 UNL 1 -4.932 2.641 0.729 1.00 0.00 H HETATM 115 H32 UNL 1 -2.348 5.936 1.051 1.00 0.00 H HETATM 116 H33 UNL 1 -3.130 5.461 2.665 1.00 0.00 H HETATM 117 H34 UNL 1 -4.109 5.941 1.171 1.00 0.00 H HETATM 118 H35 UNL 1 -4.055 4.369 -0.893 1.00 0.00 H HETATM 119 H36 UNL 1 -2.404 4.930 -0.686 1.00 0.00 H HETATM 120 H37 UNL 1 -3.361 2.454 -1.771 1.00 0.00 H HETATM 121 H38 UNL 1 -1.762 3.118 -1.866 1.00 0.00 H HETATM 122 H39 UNL 1 -4.767 -1.026 -0.223 1.00 0.00 H HETATM 123 H40 UNL 1 -4.152 -3.594 -3.016 1.00 0.00 H HETATM 124 H41 UNL 1 -5.609 -3.297 -2.056 1.00 0.00 H HETATM 125 H42 UNL 1 -4.741 -2.271 -4.730 1.00 0.00 H HETATM 126 H43 UNL 1 -7.286 -1.754 -4.146 1.00 0.00 H HETATM 127 H44 UNL 1 -4.366 -0.150 -3.628 1.00 0.00 H HETATM 128 H45 UNL 1 -7.105 0.276 -3.913 1.00 0.00 H HETATM 129 H46 UNL 1 -6.017 0.667 -1.842 1.00 0.00 H HETATM 130 H47 UNL 1 -7.774 0.451 -1.227 1.00 0.00 H HETATM 131 H48 UNL 1 -10.287 0.522 -1.451 1.00 0.00 H HETATM 132 H49 UNL 1 -11.325 -2.067 -2.736 1.00 0.00 H HETATM 133 H50 UNL 1 -12.213 -0.449 -2.620 1.00 0.00 H HETATM 134 H51 UNL 1 -10.786 -0.689 -3.714 1.00 0.00 H HETATM 135 H52 UNL 1 -10.215 -2.429 -0.615 1.00 0.00 H HETATM 136 H53 UNL 1 -11.882 -3.471 -0.124 1.00 0.00 H HETATM 137 H54 UNL 1 -13.125 -0.836 1.847 1.00 0.00 H HETATM 138 H55 UNL 1 -14.752 -1.388 3.722 1.00 0.00 H HETATM 139 H56 UNL 1 -14.537 -3.113 3.319 1.00 0.00 H HETATM 140 H57 UNL 1 -13.037 -1.814 5.003 1.00 0.00 H HETATM 141 H58 UNL 1 -15.494 -0.771 1.557 1.00 0.00 H HETATM 142 H59 UNL 1 -16.585 -2.640 1.825 1.00 0.00 H HETATM 143 H60 UNL 1 -14.232 -0.495 -0.502 1.00 0.00 H HETATM 144 H61 UNL 1 -15.818 -2.338 -1.664 1.00 0.00 H HETATM 145 H62 UNL 1 -13.480 -2.445 -1.756 1.00 0.00 H HETATM 146 H63 UNL 1 -13.844 -4.399 -0.005 1.00 0.00 H HETATM 147 H64 UNL 1 -9.658 -1.397 1.586 1.00 0.00 H HETATM 148 H65 UNL 1 -9.784 0.703 1.720 1.00 0.00 H HETATM 149 H66 UNL 1 -8.069 -2.282 0.044 1.00 0.00 H HETATM 150 H67 UNL 1 -7.440 -0.881 1.871 1.00 0.00 H HETATM 151 H68 UNL 1 -0.651 0.109 -0.399 1.00 0.00 H HETATM 152 H69 UNL 1 -0.693 -0.005 -2.560 1.00 0.00 H HETATM 153 H70 UNL 1 1.338 1.042 -1.011 1.00 0.00 H HETATM 154 H71 UNL 1 0.604 2.435 -1.837 1.00 0.00 H HETATM 155 H72 UNL 1 -0.377 4.433 0.470 1.00 0.00 H HETATM 156 H73 UNL 1 1.311 4.797 -0.013 1.00 0.00 H HETATM 157 H74 UNL 1 0.203 4.164 -1.206 1.00 0.00 H HETATM 158 H75 UNL 1 7.495 0.466 2.628 1.00 0.00 H HETATM 159 H76 UNL 1 6.360 1.822 3.196 1.00 0.00 H HETATM 160 H77 UNL 1 7.917 2.164 2.439 1.00 0.00 H HETATM 161 H78 UNL 1 8.213 2.391 0.322 1.00 0.00 H HETATM 162 H79 UNL 1 6.882 3.489 0.682 1.00 0.00 H HETATM 163 H80 UNL 1 6.903 2.444 -0.858 1.00 0.00 H HETATM 164 H81 UNL 1 9.468 -2.692 1.407 1.00 0.00 H HETATM 165 H82 UNL 1 8.052 -3.598 -0.898 1.00 0.00 H HETATM 166 H83 UNL 1 9.783 -2.546 -1.588 1.00 0.00 H HETATM 167 H84 UNL 1 11.007 -4.227 -1.307 1.00 0.00 H HETATM 168 H85 UNL 1 11.504 -1.074 -1.252 1.00 0.00 H HETATM 169 H86 UNL 1 13.261 -1.408 -1.661 1.00 0.00 H HETATM 170 H87 UNL 1 15.374 -0.382 -1.695 1.00 0.00 H HETATM 171 H88 UNL 1 16.274 -0.460 -0.172 1.00 0.00 H HETATM 172 H89 UNL 1 17.215 -1.994 -1.872 1.00 0.00 H HETATM 173 H90 UNL 1 17.415 -3.652 -0.273 1.00 0.00 H HETATM 174 H91 UNL 1 15.928 -4.115 -2.248 1.00 0.00 H HETATM 175 H92 UNL 1 14.405 -2.761 -3.735 1.00 0.00 H HETATM 176 H93 UNL 1 13.420 -3.909 -2.057 1.00 0.00 H HETATM 177 H94 UNL 1 15.033 -4.885 -0.494 1.00 0.00 H CONECT 1 2 84 85 86 CONECT 2 3 73 87 CONECT 3 4 CONECT 4 5 69 88 CONECT 5 6 CONECT 6 7 66 89 CONECT 7 8 90 91 CONECT 8 9 92 93 CONECT 9 10 11 16 CONECT 10 94 95 96 CONECT 11 12 66 97 CONECT 12 13 98 99 CONECT 13 14 100 101 CONECT 14 15 16 64 CONECT 15 102 103 104 CONECT 16 17 105 CONECT 17 18 106 107 CONECT 18 19 19 108 CONECT 19 20 64 CONECT 20 21 27 109 CONECT 21 22 110 111 CONECT 22 23 24 25 CONECT 23 112 113 114 CONECT 24 115 116 117 CONECT 25 26 118 119 CONECT 26 27 120 121 CONECT 27 28 61 CONECT 28 29 29 30 CONECT 30 31 CONECT 31 32 38 122 CONECT 32 33 CONECT 33 34 123 124 CONECT 34 35 36 125 CONECT 35 126 CONECT 36 37 38 127 CONECT 37 128 CONECT 38 39 129 CONECT 39 40 CONECT 40 41 59 130 CONECT 41 42 CONECT 42 43 44 131 CONECT 43 132 133 134 CONECT 44 45 57 135 CONECT 45 46 CONECT 46 47 55 136 CONECT 47 48 CONECT 48 49 51 137 CONECT 49 50 138 139 CONECT 50 140 CONECT 51 52 53 141 CONECT 52 142 CONECT 53 54 55 143 CONECT 54 144 CONECT 55 56 145 CONECT 56 146 CONECT 57 58 59 147 CONECT 58 148 CONECT 59 60 149 CONECT 60 150 CONECT 61 62 63 151 CONECT 62 152 CONECT 63 64 153 154 CONECT 64 65 CONECT 65 155 156 157 CONECT 66 67 68 CONECT 67 158 159 160 CONECT 68 161 162 163 CONECT 69 70 71 164 CONECT 70 165 CONECT 71 72 73 166 CONECT 72 167 CONECT 73 74 168 CONECT 74 75 CONECT 75 76 82 169 CONECT 76 77 CONECT 77 78 170 171 CONECT 78 79 80 172 CONECT 79 173 CONECT 80 81 82 174 CONECT 81 175 CONECT 82 83 176 CONECT 83 177 END