COMPND HMDB0040128 HETATM 1 O1 UNL 1 -5.977 -5.529 1.855 1.00 0.00 O HETATM 2 C1 UNL 1 -4.688 -6.056 1.648 1.00 0.00 C HETATM 3 C2 UNL 1 -3.836 -5.520 2.786 1.00 0.00 C HETATM 4 O2 UNL 1 -2.544 -5.965 2.703 1.00 0.00 O HETATM 5 C3 UNL 1 -1.631 -5.339 3.547 1.00 0.00 C HETATM 6 O3 UNL 1 -0.820 -4.518 2.789 1.00 0.00 O HETATM 7 C4 UNL 1 0.530 -4.506 2.630 1.00 0.00 C HETATM 8 C5 UNL 1 1.345 -5.344 3.326 1.00 0.00 C HETATM 9 C6 UNL 1 2.718 -5.307 3.131 1.00 0.00 C HETATM 10 O4 UNL 1 3.521 -6.164 3.847 1.00 0.00 O HETATM 11 C7 UNL 1 3.246 -4.406 2.217 1.00 0.00 C HETATM 12 C8 UNL 1 2.436 -3.555 1.507 1.00 0.00 C HETATM 13 C9 UNL 1 3.091 -2.672 0.434 1.00 0.00 C HETATM 14 C10 UNL 1 2.004 -1.925 -0.178 1.00 0.00 C HETATM 15 C11 UNL 1 1.359 -2.841 -1.022 1.00 0.00 C HETATM 16 C12 UNL 1 0.190 -2.518 -1.645 1.00 0.00 C HETATM 17 C13 UNL 1 -0.373 -1.279 -1.455 1.00 0.00 C HETATM 18 O5 UNL 1 -1.548 -0.879 -2.046 1.00 0.00 O HETATM 19 C14 UNL 1 -2.352 -1.610 -2.888 1.00 0.00 C HETATM 20 O6 UNL 1 -2.277 -1.180 -4.224 1.00 0.00 O HETATM 21 C15 UNL 1 -2.794 0.080 -4.420 1.00 0.00 C HETATM 22 C16 UNL 1 -2.644 0.379 -5.911 1.00 0.00 C HETATM 23 O7 UNL 1 -1.323 0.348 -6.307 1.00 0.00 O HETATM 24 C17 UNL 1 -4.278 0.149 -4.117 1.00 0.00 C HETATM 25 O8 UNL 1 -5.044 0.311 -5.279 1.00 0.00 O HETATM 26 C18 UNL 1 -4.762 -1.132 -3.475 1.00 0.00 C HETATM 27 O9 UNL 1 -5.972 -0.824 -2.841 1.00 0.00 O HETATM 28 C19 UNL 1 -3.816 -1.643 -2.435 1.00 0.00 C HETATM 29 O10 UNL 1 -3.892 -0.966 -1.239 1.00 0.00 O HETATM 30 C20 UNL 1 0.293 -0.363 -0.608 1.00 0.00 C HETATM 31 C21 UNL 1 1.480 -0.669 0.031 1.00 0.00 C HETATM 32 C22 UNL 1 2.219 0.373 0.690 1.00 0.00 C HETATM 33 C23 UNL 1 1.666 1.736 0.284 1.00 0.00 C HETATM 34 C24 UNL 1 1.440 2.343 -0.921 1.00 0.00 C HETATM 35 C25 UNL 1 1.791 1.858 -2.230 1.00 0.00 C HETATM 36 C26 UNL 1 2.516 0.878 -2.660 1.00 0.00 C HETATM 37 C27 UNL 1 2.709 0.604 -4.089 1.00 0.00 C HETATM 38 C28 UNL 1 3.407 -0.532 -4.455 1.00 0.00 C HETATM 39 C29 UNL 1 3.672 -0.864 -5.767 1.00 0.00 C HETATM 40 C30 UNL 1 3.230 -0.041 -6.783 1.00 0.00 C HETATM 41 O11 UNL 1 3.493 -0.369 -8.118 1.00 0.00 O HETATM 42 C31 UNL 1 2.530 1.096 -6.441 1.00 0.00 C HETATM 43 C32 UNL 1 2.277 1.409 -5.107 1.00 0.00 C HETATM 44 C33 UNL 1 0.839 3.627 -0.851 1.00 0.00 C HETATM 45 C34 UNL 1 0.501 4.240 0.311 1.00 0.00 C HETATM 46 O12 UNL 1 -0.074 5.464 0.266 1.00 0.00 O HETATM 47 C35 UNL 1 -0.427 6.307 1.304 1.00 0.00 C HETATM 48 O13 UNL 1 -1.741 6.134 1.737 1.00 0.00 O HETATM 49 C36 UNL 1 -2.698 6.674 0.929 1.00 0.00 C HETATM 50 C37 UNL 1 -4.034 6.505 1.672 1.00 0.00 C HETATM 51 O14 UNL 1 -4.326 5.176 1.924 1.00 0.00 O HETATM 52 C38 UNL 1 -2.531 8.162 0.720 1.00 0.00 C HETATM 53 O15 UNL 1 -3.000 8.818 1.861 1.00 0.00 O HETATM 54 C39 UNL 1 -1.131 8.547 0.363 1.00 0.00 C HETATM 55 O16 UNL 1 -0.983 8.634 -1.038 1.00 0.00 O HETATM 56 C40 UNL 1 -0.063 7.710 1.000 1.00 0.00 C HETATM 57 O17 UNL 1 0.408 8.326 2.157 1.00 0.00 O HETATM 58 C41 UNL 1 0.741 3.614 1.489 1.00 0.00 C HETATM 59 C42 UNL 1 1.335 2.336 1.467 1.00 0.00 C HETATM 60 O18 UNL 1 1.638 1.575 2.572 1.00 0.00 O HETATM 61 C43 UNL 1 2.475 0.498 2.088 1.00 0.00 C HETATM 62 C44 UNL 1 2.269 -0.531 3.073 1.00 0.00 C HETATM 63 C45 UNL 1 1.021 -0.819 3.536 1.00 0.00 C HETATM 64 C46 UNL 1 0.863 -1.731 4.546 1.00 0.00 C HETATM 65 C47 UNL 1 1.936 -2.380 5.123 1.00 0.00 C HETATM 66 O19 UNL 1 1.784 -3.294 6.141 1.00 0.00 O HETATM 67 C48 UNL 1 3.206 -2.094 4.655 1.00 0.00 C HETATM 68 C49 UNL 1 3.341 -1.179 3.643 1.00 0.00 C HETATM 69 O20 UNL 1 2.117 -4.005 -1.070 1.00 0.00 O HETATM 70 C50 UNL 1 3.450 -3.687 -0.656 1.00 0.00 C HETATM 71 C51 UNL 1 4.381 -3.231 -1.636 1.00 0.00 C HETATM 72 C52 UNL 1 5.247 -2.188 -1.415 1.00 0.00 C HETATM 73 C53 UNL 1 6.204 -1.779 -2.345 1.00 0.00 C HETATM 74 C54 UNL 1 6.307 -2.433 -3.550 1.00 0.00 C HETATM 75 O21 UNL 1 7.245 -2.070 -4.518 1.00 0.00 O HETATM 76 C55 UNL 1 5.445 -3.494 -3.811 1.00 0.00 C HETATM 77 C56 UNL 1 4.512 -3.883 -2.889 1.00 0.00 C HETATM 78 C57 UNL 1 1.099 -3.614 1.722 1.00 0.00 C HETATM 79 C58 UNL 1 -2.397 -4.670 4.657 1.00 0.00 C HETATM 80 O22 UNL 1 -1.561 -4.133 5.596 1.00 0.00 O HETATM 81 C59 UNL 1 -3.321 -3.586 4.138 1.00 0.00 C HETATM 82 O23 UNL 1 -2.737 -2.346 4.147 1.00 0.00 O HETATM 83 C60 UNL 1 -3.842 -4.000 2.755 1.00 0.00 C HETATM 84 O24 UNL 1 -2.983 -3.532 1.768 1.00 0.00 O HETATM 85 H1 UNL 1 -6.253 -5.755 2.783 1.00 0.00 H HETATM 86 H2 UNL 1 -4.797 -7.153 1.756 1.00 0.00 H HETATM 87 H3 UNL 1 -4.291 -5.778 0.656 1.00 0.00 H HETATM 88 H4 UNL 1 -4.313 -5.880 3.722 1.00 0.00 H HETATM 89 H5 UNL 1 -1.019 -6.142 4.025 1.00 0.00 H HETATM 90 H6 UNL 1 0.968 -6.077 4.061 1.00 0.00 H HETATM 91 H7 UNL 1 3.736 -7.073 3.468 1.00 0.00 H HETATM 92 H8 UNL 1 4.311 -4.362 2.054 1.00 0.00 H HETATM 93 H9 UNL 1 3.948 -2.176 0.812 1.00 0.00 H HETATM 94 H10 UNL 1 -0.303 -3.243 -2.301 1.00 0.00 H HETATM 95 H11 UNL 1 -2.028 -2.668 -2.934 1.00 0.00 H HETATM 96 H12 UNL 1 -2.215 0.874 -3.889 1.00 0.00 H HETATM 97 H13 UNL 1 -3.081 1.378 -6.158 1.00 0.00 H HETATM 98 H14 UNL 1 -3.222 -0.398 -6.495 1.00 0.00 H HETATM 99 H15 UNL 1 -0.916 -0.535 -6.239 1.00 0.00 H HETATM 100 H16 UNL 1 -4.490 0.994 -3.463 1.00 0.00 H HETATM 101 H17 UNL 1 -5.077 1.244 -5.595 1.00 0.00 H HETATM 102 H18 UNL 1 -4.934 -1.869 -4.283 1.00 0.00 H HETATM 103 H19 UNL 1 -5.832 0.061 -2.418 1.00 0.00 H HETATM 104 H20 UNL 1 -4.147 -2.702 -2.216 1.00 0.00 H HETATM 105 H21 UNL 1 -3.007 -0.983 -0.795 1.00 0.00 H HETATM 106 H22 UNL 1 -0.148 0.611 -0.447 1.00 0.00 H HETATM 107 H23 UNL 1 3.278 0.454 0.186 1.00 0.00 H HETATM 108 H24 UNL 1 1.323 2.427 -3.065 1.00 0.00 H HETATM 109 H25 UNL 1 3.013 0.268 -1.956 1.00 0.00 H HETATM 110 H26 UNL 1 3.750 -1.201 -3.675 1.00 0.00 H HETATM 111 H27 UNL 1 4.226 -1.766 -6.035 1.00 0.00 H HETATM 112 H28 UNL 1 2.879 -0.932 -8.687 1.00 0.00 H HETATM 113 H29 UNL 1 2.167 1.766 -7.232 1.00 0.00 H HETATM 114 H30 UNL 1 1.729 2.313 -4.939 1.00 0.00 H HETATM 115 H31 UNL 1 0.663 4.103 -1.823 1.00 0.00 H HETATM 116 H32 UNL 1 0.170 5.985 2.213 1.00 0.00 H HETATM 117 H33 UNL 1 -2.833 6.136 -0.034 1.00 0.00 H HETATM 118 H34 UNL 1 -3.984 7.029 2.662 1.00 0.00 H HETATM 119 H35 UNL 1 -4.873 6.971 1.119 1.00 0.00 H HETATM 120 H36 UNL 1 -3.556 4.612 2.119 1.00 0.00 H HETATM 121 H37 UNL 1 -3.198 8.456 -0.115 1.00 0.00 H HETATM 122 H38 UNL 1 -3.971 8.930 1.879 1.00 0.00 H HETATM 123 H39 UNL 1 -0.979 9.603 0.733 1.00 0.00 H HETATM 124 H40 UNL 1 -1.429 7.832 -1.417 1.00 0.00 H HETATM 125 H41 UNL 1 0.792 7.691 0.267 1.00 0.00 H HETATM 126 H42 UNL 1 0.278 9.313 2.017 1.00 0.00 H HETATM 127 H43 UNL 1 0.494 4.051 2.470 1.00 0.00 H HETATM 128 H44 UNL 1 3.519 0.998 2.254 1.00 0.00 H HETATM 129 H45 UNL 1 0.168 -0.336 3.112 1.00 0.00 H HETATM 130 H46 UNL 1 -0.138 -1.964 4.934 1.00 0.00 H HETATM 131 H47 UNL 1 1.654 -4.274 5.960 1.00 0.00 H HETATM 132 H48 UNL 1 4.085 -2.600 5.095 1.00 0.00 H HETATM 133 H49 UNL 1 4.373 -0.990 3.310 1.00 0.00 H HETATM 134 H50 UNL 1 3.880 -4.612 -0.140 1.00 0.00 H HETATM 135 H51 UNL 1 5.239 -1.621 -0.507 1.00 0.00 H HETATM 136 H52 UNL 1 6.872 -0.951 -2.135 1.00 0.00 H HETATM 137 H53 UNL 1 6.934 -1.370 -5.199 1.00 0.00 H HETATM 138 H54 UNL 1 5.521 -4.012 -4.757 1.00 0.00 H HETATM 139 H55 UNL 1 3.820 -4.706 -3.050 1.00 0.00 H HETATM 140 H56 UNL 1 0.440 -2.967 1.200 1.00 0.00 H HETATM 141 H57 UNL 1 -3.029 -5.438 5.197 1.00 0.00 H HETATM 142 H58 UNL 1 -0.720 -4.613 5.739 1.00 0.00 H HETATM 143 H59 UNL 1 -4.209 -3.560 4.817 1.00 0.00 H HETATM 144 H60 UNL 1 -2.937 -1.777 3.388 1.00 0.00 H HETATM 145 H61 UNL 1 -4.860 -3.588 2.585 1.00 0.00 H HETATM 146 H62 UNL 1 -3.023 -4.109 0.953 1.00 0.00 H CONECT 1 2 85 CONECT 2 3 86 87 CONECT 3 4 83 88 CONECT 4 5 CONECT 5 6 79 89 CONECT 6 7 CONECT 7 8 8 78 CONECT 8 9 90 CONECT 9 10 11 11 CONECT 10 91 CONECT 11 12 92 CONECT 12 13 78 78 CONECT 13 14 70 93 CONECT 14 15 31 31 CONECT 15 16 16 69 CONECT 16 17 94 CONECT 17 18 30 30 CONECT 18 19 CONECT 19 20 28 95 CONECT 20 21 CONECT 21 22 24 96 CONECT 22 23 97 98 CONECT 23 99 CONECT 24 25 26 100 CONECT 25 101 CONECT 26 27 28 102 CONECT 27 103 CONECT 28 29 104 CONECT 29 105 CONECT 30 31 106 CONECT 31 32 CONECT 32 33 61 107 CONECT 33 34 59 59 CONECT 34 35 44 44 CONECT 35 36 36 108 CONECT 36 37 109 CONECT 37 38 38 43 CONECT 38 39 110 CONECT 39 40 40 111 CONECT 40 41 42 CONECT 41 112 CONECT 42 43 43 113 CONECT 43 114 CONECT 44 45 115 CONECT 45 46 58 58 CONECT 46 47 CONECT 47 48 56 116 CONECT 48 49 CONECT 49 50 52 117 CONECT 50 51 118 119 CONECT 51 120 CONECT 52 53 54 121 CONECT 53 122 CONECT 54 55 56 123 CONECT 55 124 CONECT 56 57 125 CONECT 57 126 CONECT 58 59 127 CONECT 59 60 CONECT 60 61 CONECT 61 62 128 CONECT 62 63 63 68 CONECT 63 64 129 CONECT 64 65 65 130 CONECT 65 66 67 CONECT 66 131 CONECT 67 68 68 132 CONECT 68 133 CONECT 69 70 CONECT 70 71 134 CONECT 71 72 72 77 CONECT 72 73 135 CONECT 73 74 74 136 CONECT 74 75 76 CONECT 75 137 CONECT 76 77 77 138 CONECT 77 139 CONECT 78 140 CONECT 79 80 81 141 CONECT 80 142 CONECT 81 82 83 143 CONECT 82 144 CONECT 83 84 145 CONECT 84 146 END