COMPND HMDB0013018 HETATM 1 C1 UNL 1 -12.608 6.145 2.155 1.00 0.00 C HETATM 2 S1 UNL 1 -12.024 5.007 0.904 1.00 0.00 S HETATM 3 C2 UNL 1 -10.871 3.787 1.475 1.00 0.00 C HETATM 4 C3 UNL 1 -11.388 2.731 2.388 1.00 0.00 C HETATM 5 C4 UNL 1 -12.502 1.875 1.768 1.00 0.00 C HETATM 6 N1 UNL 1 -11.987 1.243 0.546 1.00 0.00 N HETATM 7 C5 UNL 1 -11.400 -0.012 0.535 1.00 0.00 C HETATM 8 O1 UNL 1 -11.351 -0.579 1.711 1.00 0.00 O HETATM 9 C6 UNL 1 -10.817 -0.812 -0.514 1.00 0.00 C HETATM 10 C7 UNL 1 -10.870 -0.458 -1.928 1.00 0.00 C HETATM 11 C8 UNL 1 -12.294 -0.434 -2.432 1.00 0.00 C HETATM 12 C9 UNL 1 -13.031 0.687 -2.652 1.00 0.00 C HETATM 13 C10 UNL 1 -14.355 0.627 -3.061 1.00 0.00 C HETATM 14 C11 UNL 1 -14.984 -0.596 -3.261 1.00 0.00 C HETATM 15 C12 UNL 1 -14.242 -1.734 -3.042 1.00 0.00 C HETATM 16 C13 UNL 1 -12.925 -1.678 -2.638 1.00 0.00 C HETATM 17 N2 UNL 1 -9.496 -1.286 -0.062 1.00 0.00 N HETATM 18 C14 UNL 1 -8.295 -1.019 -0.741 1.00 0.00 C HETATM 19 O2 UNL 1 -8.310 -0.354 -1.791 1.00 0.00 O HETATM 20 C15 UNL 1 -7.002 -1.502 -0.186 1.00 0.00 C HETATM 21 C16 UNL 1 -7.096 -2.552 0.872 1.00 0.00 C HETATM 22 C17 UNL 1 -7.704 -3.808 0.396 1.00 0.00 C HETATM 23 C18 UNL 1 -6.961 -4.811 -0.239 1.00 0.00 C HETATM 24 N3 UNL 1 -7.772 -5.840 -0.527 1.00 0.00 N HETATM 25 C19 UNL 1 -9.016 -5.536 -0.097 1.00 0.00 C HETATM 26 N4 UNL 1 -8.926 -4.296 0.455 1.00 0.00 N HETATM 27 N5 UNL 1 -6.110 -0.415 0.017 1.00 0.00 N HETATM 28 C20 UNL 1 -4.821 -0.446 0.555 1.00 0.00 C HETATM 29 O3 UNL 1 -4.243 -1.479 0.956 1.00 0.00 O HETATM 30 C21 UNL 1 -4.135 0.887 0.645 1.00 0.00 C HETATM 31 N6 UNL 1 -2.880 0.873 1.305 1.00 0.00 N HETATM 32 C22 UNL 1 -1.823 0.073 0.947 1.00 0.00 C HETATM 33 O4 UNL 1 -1.923 -0.754 -0.014 1.00 0.00 O HETATM 34 C23 UNL 1 -0.520 0.105 1.631 1.00 0.00 C HETATM 35 N7 UNL 1 0.354 -0.938 1.232 1.00 0.00 N HETATM 36 C24 UNL 1 1.709 -1.097 1.209 1.00 0.00 C HETATM 37 O5 UNL 1 2.552 -0.260 1.535 1.00 0.00 O HETATM 38 C25 UNL 1 2.308 -2.422 0.733 1.00 0.00 C HETATM 39 C26 UNL 1 1.284 -3.366 0.219 1.00 0.00 C HETATM 40 N8 UNL 1 3.285 -2.067 -0.247 1.00 0.00 N HETATM 41 C27 UNL 1 4.676 -2.076 -0.084 1.00 0.00 C HETATM 42 O6 UNL 1 5.188 -2.410 0.994 1.00 0.00 O HETATM 43 C28 UNL 1 5.590 -1.685 -1.220 1.00 0.00 C HETATM 44 C29 UNL 1 5.030 -0.531 -1.933 1.00 0.00 C HETATM 45 C30 UNL 1 5.785 0.066 -3.030 1.00 0.00 C HETATM 46 C31 UNL 1 5.847 -0.229 -4.366 1.00 0.00 C HETATM 47 N9 UNL 1 6.730 0.550 -4.987 1.00 0.00 N HETATM 48 C32 UNL 1 7.305 1.413 -4.094 1.00 0.00 C HETATM 49 C33 UNL 1 8.254 2.426 -4.226 1.00 0.00 C HETATM 50 C34 UNL 1 8.613 3.145 -3.124 1.00 0.00 C HETATM 51 C35 UNL 1 8.042 2.869 -1.909 1.00 0.00 C HETATM 52 C36 UNL 1 7.108 1.868 -1.795 1.00 0.00 C HETATM 53 C37 UNL 1 6.715 1.105 -2.888 1.00 0.00 C HETATM 54 N10 UNL 1 6.927 -1.794 -0.838 1.00 0.00 N HETATM 55 C38 UNL 1 7.639 -1.068 0.156 1.00 0.00 C HETATM 56 O7 UNL 1 7.079 -0.198 0.824 1.00 0.00 O HETATM 57 C39 UNL 1 9.055 -1.388 0.349 1.00 0.00 C HETATM 58 C40 UNL 1 9.268 -2.258 1.582 1.00 0.00 C HETATM 59 C41 UNL 1 8.845 -1.677 2.867 1.00 0.00 C HETATM 60 C42 UNL 1 9.096 -2.682 4.001 1.00 0.00 C HETATM 61 C43 UNL 1 9.539 -0.388 3.225 1.00 0.00 C HETATM 62 N11 UNL 1 9.953 -0.247 0.355 1.00 0.00 N HETATM 63 C44 UNL 1 11.281 -0.338 -0.060 1.00 0.00 C HETATM 64 O8 UNL 1 11.717 -1.454 -0.426 1.00 0.00 O HETATM 65 C45 UNL 1 12.204 0.799 -0.095 1.00 0.00 C HETATM 66 C46 UNL 1 11.826 1.878 0.848 1.00 0.00 C HETATM 67 C47 UNL 1 12.744 3.035 0.807 1.00 0.00 C HETATM 68 N12 UNL 1 12.295 4.205 0.538 1.00 0.00 N HETATM 69 O9 UNL 1 14.098 2.887 1.057 1.00 0.00 O HETATM 70 N13 UNL 1 13.586 0.356 -0.019 1.00 0.00 N HETATM 71 C48 UNL 1 14.320 0.103 -1.217 1.00 0.00 C HETATM 72 O10 UNL 1 13.697 0.297 -2.300 1.00 0.00 O HETATM 73 C49 UNL 1 15.704 -0.354 -1.212 1.00 0.00 C HETATM 74 N14 UNL 1 16.159 -0.501 0.160 1.00 0.00 N HETATM 75 C50 UNL 1 0.016 1.532 1.342 1.00 0.00 C HETATM 76 C51 UNL 1 0.972 1.982 2.394 1.00 0.00 C HETATM 77 O11 UNL 1 0.329 1.726 0.048 1.00 0.00 O HETATM 78 C52 UNL 1 -13.706 2.611 1.459 1.00 0.00 C HETATM 79 N15 UNL 1 -14.133 2.674 0.225 1.00 0.00 N HETATM 80 O12 UNL 1 -14.451 3.270 2.425 1.00 0.00 O HETATM 81 H1 UNL 1 -11.779 6.246 2.922 1.00 0.00 H HETATM 82 H2 UNL 1 -13.533 5.869 2.649 1.00 0.00 H HETATM 83 H3 UNL 1 -12.687 7.201 1.738 1.00 0.00 H HETATM 84 H4 UNL 1 -10.344 3.283 0.635 1.00 0.00 H HETATM 85 H5 UNL 1 -10.063 4.324 2.051 1.00 0.00 H HETATM 86 H6 UNL 1 -11.784 3.177 3.347 1.00 0.00 H HETATM 87 H7 UNL 1 -10.569 2.061 2.663 1.00 0.00 H HETATM 88 H8 UNL 1 -12.632 1.058 2.542 1.00 0.00 H HETATM 89 H9 UNL 1 -12.094 1.835 -0.297 1.00 0.00 H HETATM 90 H10 UNL 1 -11.432 -1.818 -0.497 1.00 0.00 H HETATM 91 H11 UNL 1 -10.350 -1.205 -2.571 1.00 0.00 H HETATM 92 H12 UNL 1 -10.422 0.524 -2.223 1.00 0.00 H HETATM 93 H13 UNL 1 -12.570 1.658 -2.530 1.00 0.00 H HETATM 94 H14 UNL 1 -14.924 1.521 -3.234 1.00 0.00 H HETATM 95 H15 UNL 1 -16.030 -0.634 -3.575 1.00 0.00 H HETATM 96 H16 UNL 1 -14.713 -2.714 -3.203 1.00 0.00 H HETATM 97 H17 UNL 1 -12.353 -2.543 -2.461 1.00 0.00 H HETATM 98 H18 UNL 1 -9.456 -1.817 0.837 1.00 0.00 H HETATM 99 H19 UNL 1 -6.495 -2.113 -1.062 1.00 0.00 H HETATM 100 H20 UNL 1 -7.654 -2.152 1.754 1.00 0.00 H HETATM 101 H21 UNL 1 -6.081 -2.818 1.273 1.00 0.00 H HETATM 102 H22 UNL 1 -5.909 -4.763 -0.461 1.00 0.00 H HETATM 103 H23 UNL 1 -7.455 -6.701 -1.008 1.00 0.00 H HETATM 104 H24 UNL 1 -9.881 -6.172 -0.177 1.00 0.00 H HETATM 105 H25 UNL 1 -6.471 0.551 -0.283 1.00 0.00 H HETATM 106 H26 UNL 1 -4.862 1.559 1.174 1.00 0.00 H HETATM 107 H27 UNL 1 -3.992 1.199 -0.425 1.00 0.00 H HETATM 108 H28 UNL 1 -2.736 1.535 2.135 1.00 0.00 H HETATM 109 H29 UNL 1 -0.638 0.133 2.730 1.00 0.00 H HETATM 110 H30 UNL 1 -0.223 -1.808 0.851 1.00 0.00 H HETATM 111 H31 UNL 1 2.782 -2.854 1.664 1.00 0.00 H HETATM 112 H32 UNL 1 1.833 -4.342 0.060 1.00 0.00 H HETATM 113 H33 UNL 1 0.879 -3.063 -0.756 1.00 0.00 H HETATM 114 H34 UNL 1 0.521 -3.636 0.987 1.00 0.00 H HETATM 115 H35 UNL 1 2.880 -1.776 -1.186 1.00 0.00 H HETATM 116 H36 UNL 1 5.396 -2.626 -1.923 1.00 0.00 H HETATM 117 H37 UNL 1 4.723 0.236 -1.190 1.00 0.00 H HETATM 118 H38 UNL 1 4.056 -0.872 -2.398 1.00 0.00 H HETATM 119 H39 UNL 1 5.245 -1.008 -4.833 1.00 0.00 H HETATM 120 H40 UNL 1 7.026 0.592 -6.002 1.00 0.00 H HETATM 121 H41 UNL 1 8.707 2.654 -5.165 1.00 0.00 H HETATM 122 H42 UNL 1 9.365 3.959 -3.190 1.00 0.00 H HETATM 123 H43 UNL 1 8.341 3.458 -1.056 1.00 0.00 H HETATM 124 H44 UNL 1 6.627 1.659 -0.873 1.00 0.00 H HETATM 125 H45 UNL 1 7.536 -2.543 -1.364 1.00 0.00 H HETATM 126 H46 UNL 1 9.401 -2.039 -0.482 1.00 0.00 H HETATM 127 H47 UNL 1 10.377 -2.432 1.590 1.00 0.00 H HETATM 128 H48 UNL 1 8.834 -3.246 1.353 1.00 0.00 H HETATM 129 H49 UNL 1 7.757 -1.477 2.855 1.00 0.00 H HETATM 130 H50 UNL 1 9.169 -3.709 3.666 1.00 0.00 H HETATM 131 H51 UNL 1 8.314 -2.615 4.776 1.00 0.00 H HETATM 132 H52 UNL 1 10.110 -2.422 4.427 1.00 0.00 H HETATM 133 H53 UNL 1 9.935 -0.454 4.282 1.00 0.00 H HETATM 134 H54 UNL 1 8.991 0.523 3.028 1.00 0.00 H HETATM 135 H55 UNL 1 10.479 -0.372 2.635 1.00 0.00 H HETATM 136 H56 UNL 1 9.563 0.658 0.672 1.00 0.00 H HETATM 137 H57 UNL 1 12.055 1.232 -1.146 1.00 0.00 H HETATM 138 H58 UNL 1 11.710 1.529 1.912 1.00 0.00 H HETATM 139 H59 UNL 1 10.800 2.291 0.609 1.00 0.00 H HETATM 140 H60 UNL 1 12.941 5.026 0.509 1.00 0.00 H HETATM 141 H61 UNL 1 14.833 2.824 0.392 1.00 0.00 H HETATM 142 H62 UNL 1 14.023 0.244 0.917 1.00 0.00 H HETATM 143 H63 UNL 1 16.326 0.484 -1.636 1.00 0.00 H HETATM 144 H64 UNL 1 15.865 -1.284 -1.799 1.00 0.00 H HETATM 145 H65 UNL 1 16.471 0.388 0.594 1.00 0.00 H HETATM 146 H66 UNL 1 15.587 -1.119 0.742 1.00 0.00 H HETATM 147 H67 UNL 1 -0.927 2.210 1.510 1.00 0.00 H HETATM 148 H68 UNL 1 1.109 1.206 3.196 1.00 0.00 H HETATM 149 H69 UNL 1 0.545 2.883 2.983 1.00 0.00 H HETATM 150 H70 UNL 1 1.967 2.275 2.038 1.00 0.00 H HETATM 151 H71 UNL 1 0.376 0.873 -0.454 1.00 0.00 H HETATM 152 H72 UNL 1 -14.999 3.199 -0.032 1.00 0.00 H HETATM 153 H73 UNL 1 -15.147 4.001 2.190 1.00 0.00 H CONECT 1 2 81 82 83 CONECT 2 3 CONECT 3 4 84 85 CONECT 4 5 86 87 CONECT 5 6 78 88 CONECT 6 7 89 CONECT 7 8 8 9 CONECT 9 10 17 90 CONECT 10 11 91 92 CONECT 11 12 12 16 CONECT 12 13 93 CONECT 13 14 14 94 CONECT 14 15 95 CONECT 15 16 16 96 CONECT 16 97 CONECT 17 18 98 CONECT 18 19 19 20 CONECT 20 21 27 99 CONECT 21 22 100 101 CONECT 22 23 23 26 CONECT 23 24 102 CONECT 24 25 103 CONECT 25 26 26 104 CONECT 27 28 105 CONECT 28 29 29 30 CONECT 30 31 106 107 CONECT 31 32 108 CONECT 32 33 33 34 CONECT 34 35 75 109 CONECT 35 36 110 CONECT 36 37 37 38 CONECT 38 39 40 111 CONECT 39 112 113 114 CONECT 40 41 115 CONECT 41 42 42 43 CONECT 43 44 54 116 CONECT 44 45 117 118 CONECT 45 46 46 53 CONECT 46 47 119 CONECT 47 48 120 CONECT 48 49 49 53 CONECT 49 50 121 CONECT 50 51 51 122 CONECT 51 52 123 CONECT 52 53 53 124 CONECT 54 55 125 CONECT 55 56 56 57 CONECT 57 58 62 126 CONECT 58 59 127 128 CONECT 59 60 61 129 CONECT 60 130 131 132 CONECT 61 133 134 135 CONECT 62 63 136 CONECT 63 64 64 65 CONECT 65 66 70 137 CONECT 66 67 138 139 CONECT 67 68 68 69 CONECT 68 140 CONECT 69 141 CONECT 70 71 142 CONECT 71 72 72 73 CONECT 73 74 143 144 CONECT 74 145 146 CONECT 75 76 77 147 CONECT 76 148 149 150 CONECT 77 151 CONECT 78 79 79 80 CONECT 79 152 CONECT 80 153 END