COMPND HMDB0031748 HETATM 1 C1 UNL 1 7.431 1.577 -1.148 1.00 0.00 C HETATM 2 C2 UNL 1 8.563 1.070 -0.267 1.00 0.00 C HETATM 3 C3 UNL 1 8.466 -0.348 0.126 1.00 0.00 C HETATM 4 C4 UNL 1 7.313 -0.760 0.919 1.00 0.00 C HETATM 5 C5 UNL 1 5.935 -0.715 0.602 1.00 0.00 C HETATM 6 O1 UNL 1 5.247 -1.277 1.764 1.00 0.00 O HETATM 7 O2 UNL 1 5.238 0.475 0.436 1.00 0.00 O HETATM 8 C6 UNL 1 4.282 0.310 -0.490 1.00 0.00 C HETATM 9 C7 UNL 1 2.884 0.770 -0.257 1.00 0.00 C HETATM 10 C8 UNL 1 2.201 -0.121 -1.324 1.00 0.00 C HETATM 11 C9 UNL 1 0.740 -0.219 -1.089 1.00 0.00 C HETATM 12 C10 UNL 1 0.095 1.108 -0.918 1.00 0.00 C HETATM 13 C11 UNL 1 -1.065 1.102 -0.010 1.00 0.00 C HETATM 14 O3 UNL 1 -2.036 1.762 -0.263 1.00 0.00 O HETATM 15 C12 UNL 1 -0.980 0.252 1.219 1.00 0.00 C HETATM 16 C13 UNL 1 -2.173 0.400 2.091 1.00 0.00 C HETATM 17 C14 UNL 1 -3.351 -0.449 1.790 1.00 0.00 C HETATM 18 O4 UNL 1 -4.457 0.242 1.288 1.00 0.00 O HETATM 19 C15 UNL 1 -5.548 0.269 2.136 1.00 0.00 C HETATM 20 O5 UNL 1 -6.645 -0.433 1.719 1.00 0.00 O HETATM 21 C16 UNL 1 -7.489 0.145 0.806 1.00 0.00 C HETATM 22 C17 UNL 1 -7.384 -0.470 -0.561 1.00 0.00 C HETATM 23 O6 UNL 1 -7.668 -1.832 -0.591 1.00 0.00 O HETATM 24 C18 UNL 1 -8.937 -2.173 -0.210 1.00 0.00 C HETATM 25 O7 UNL 1 -8.936 -3.060 0.890 1.00 0.00 O HETATM 26 C19 UNL 1 -10.123 -2.867 1.570 1.00 0.00 C HETATM 27 C20 UNL 1 -11.287 -2.574 0.634 1.00 0.00 C HETATM 28 O8 UNL 1 -12.418 -3.137 1.218 1.00 0.00 O HETATM 29 C21 UNL 1 -11.078 -3.236 -0.709 1.00 0.00 C HETATM 30 O9 UNL 1 -11.194 -4.620 -0.498 1.00 0.00 O HETATM 31 C22 UNL 1 -9.714 -2.919 -1.302 1.00 0.00 C HETATM 32 O10 UNL 1 -9.862 -2.057 -2.360 1.00 0.00 O HETATM 33 C23 UNL 1 -7.335 1.636 0.688 1.00 0.00 C HETATM 34 O11 UNL 1 -8.445 2.169 0.099 1.00 0.00 O HETATM 35 C24 UNL 1 -8.276 2.900 -1.040 1.00 0.00 C HETATM 36 O12 UNL 1 -8.925 2.416 -2.170 1.00 0.00 O HETATM 37 C25 UNL 1 -10.279 2.342 -1.849 1.00 0.00 C HETATM 38 C26 UNL 1 -10.902 3.679 -1.553 1.00 0.00 C HETATM 39 O13 UNL 1 -12.100 3.424 -0.847 1.00 0.00 O HETATM 40 C27 UNL 1 -10.069 4.583 -0.709 1.00 0.00 C HETATM 41 O14 UNL 1 -10.429 4.415 0.633 1.00 0.00 O HETATM 42 C28 UNL 1 -8.587 4.375 -0.851 1.00 0.00 C HETATM 43 O15 UNL 1 -8.097 5.028 -1.995 1.00 0.00 O HETATM 44 C29 UNL 1 -7.204 2.106 2.151 1.00 0.00 C HETATM 45 O16 UNL 1 -8.096 1.347 2.888 1.00 0.00 O HETATM 46 C30 UNL 1 -5.804 1.678 2.540 1.00 0.00 C HETATM 47 O17 UNL 1 -4.949 2.575 1.855 1.00 0.00 O HETATM 48 C31 UNL 1 -3.130 -1.636 0.931 1.00 0.00 C HETATM 49 C32 UNL 1 -2.012 -1.496 -0.072 1.00 0.00 C HETATM 50 C33 UNL 1 -0.777 -1.163 0.718 1.00 0.00 C HETATM 51 C34 UNL 1 -0.701 -2.147 1.872 1.00 0.00 C HETATM 52 C35 UNL 1 0.498 -1.225 -0.020 1.00 0.00 C HETATM 53 C36 UNL 1 0.775 -2.563 -0.664 1.00 0.00 C HETATM 54 C37 UNL 1 2.204 -2.646 -1.023 1.00 0.00 C HETATM 55 C38 UNL 1 2.957 -1.415 -1.329 1.00 0.00 C HETATM 56 C39 UNL 1 3.611 -1.612 -2.705 1.00 0.00 C HETATM 57 C40 UNL 1 3.990 -1.202 -0.327 1.00 0.00 C HETATM 58 C41 UNL 1 5.399 -1.637 -0.517 1.00 0.00 C HETATM 59 C42 UNL 1 5.685 -3.071 -0.207 1.00 0.00 C HETATM 60 C43 UNL 1 9.835 1.527 -0.925 1.00 0.00 C HETATM 61 O18 UNL 1 11.029 1.270 -0.436 1.00 0.00 O HETATM 62 C44 UNL 1 11.614 0.052 -0.352 1.00 0.00 C HETATM 63 O19 UNL 1 12.768 0.037 -1.202 1.00 0.00 O HETATM 64 C45 UNL 1 13.584 1.104 -0.806 1.00 0.00 C HETATM 65 C46 UNL 1 14.583 1.338 -1.917 1.00 0.00 C HETATM 66 O20 UNL 1 13.858 1.649 -3.074 1.00 0.00 O HETATM 67 C47 UNL 1 14.296 0.732 0.487 1.00 0.00 C HETATM 68 O21 UNL 1 14.123 1.739 1.434 1.00 0.00 O HETATM 69 C48 UNL 1 13.623 -0.524 1.068 1.00 0.00 C HETATM 70 O22 UNL 1 14.014 -0.661 2.383 1.00 0.00 O HETATM 71 C49 UNL 1 12.148 -0.240 1.040 1.00 0.00 C HETATM 72 O23 UNL 1 11.904 0.869 1.848 1.00 0.00 O HETATM 73 H1 UNL 1 6.788 2.305 -0.638 1.00 0.00 H HETATM 74 H2 UNL 1 7.858 2.186 -2.021 1.00 0.00 H HETATM 75 H3 UNL 1 6.959 0.727 -1.626 1.00 0.00 H HETATM 76 H4 UNL 1 8.475 1.712 0.686 1.00 0.00 H HETATM 77 H5 UNL 1 8.705 -1.051 -0.721 1.00 0.00 H HETATM 78 H6 UNL 1 9.364 -0.529 0.818 1.00 0.00 H HETATM 79 H7 UNL 1 7.552 -1.845 1.267 1.00 0.00 H HETATM 80 H8 UNL 1 7.446 -0.230 1.945 1.00 0.00 H HETATM 81 H9 UNL 1 5.730 -0.975 2.576 1.00 0.00 H HETATM 82 H10 UNL 1 4.657 0.520 -1.496 1.00 0.00 H HETATM 83 H11 UNL 1 2.825 1.835 -0.519 1.00 0.00 H HETATM 84 H12 UNL 1 2.574 0.508 0.751 1.00 0.00 H HETATM 85 H13 UNL 1 2.369 0.414 -2.277 1.00 0.00 H HETATM 86 H14 UNL 1 0.304 -0.655 -2.040 1.00 0.00 H HETATM 87 H15 UNL 1 0.794 1.893 -0.520 1.00 0.00 H HETATM 88 H16 UNL 1 -0.236 1.516 -1.896 1.00 0.00 H HETATM 89 H17 UNL 1 -0.068 0.504 1.808 1.00 0.00 H HETATM 90 H18 UNL 1 -1.830 0.288 3.164 1.00 0.00 H HETATM 91 H19 UNL 1 -2.443 1.499 2.050 1.00 0.00 H HETATM 92 H20 UNL 1 -3.700 -0.836 2.797 1.00 0.00 H HETATM 93 H21 UNL 1 -5.221 -0.273 3.075 1.00 0.00 H HETATM 94 H22 UNL 1 -8.519 -0.020 1.180 1.00 0.00 H HETATM 95 H23 UNL 1 -7.987 0.043 -1.313 1.00 0.00 H HETATM 96 H24 UNL 1 -6.311 -0.399 -0.905 1.00 0.00 H HETATM 97 H25 UNL 1 -9.514 -1.265 0.019 1.00 0.00 H HETATM 98 H26 UNL 1 -10.372 -3.746 2.229 1.00 0.00 H HETATM 99 H27 UNL 1 -9.991 -2.018 2.272 1.00 0.00 H HETATM 100 H28 UNL 1 -11.458 -1.494 0.572 1.00 0.00 H HETATM 101 H29 UNL 1 -13.210 -3.025 0.611 1.00 0.00 H HETATM 102 H30 UNL 1 -11.886 -2.891 -1.376 1.00 0.00 H HETATM 103 H31 UNL 1 -10.789 -4.789 0.398 1.00 0.00 H HETATM 104 H32 UNL 1 -9.167 -3.859 -1.553 1.00 0.00 H HETATM 105 H33 UNL 1 -9.413 -2.440 -3.167 1.00 0.00 H HETATM 106 H34 UNL 1 -6.384 1.830 0.150 1.00 0.00 H HETATM 107 H35 UNL 1 -7.178 2.889 -1.284 1.00 0.00 H HETATM 108 H36 UNL 1 -10.800 1.943 -2.754 1.00 0.00 H HETATM 109 H37 UNL 1 -10.471 1.605 -1.038 1.00 0.00 H HETATM 110 H38 UNL 1 -11.209 4.218 -2.478 1.00 0.00 H HETATM 111 H39 UNL 1 -12.435 4.323 -0.588 1.00 0.00 H HETATM 112 H40 UNL 1 -10.265 5.653 -0.993 1.00 0.00 H HETATM 113 H41 UNL 1 -10.310 5.268 1.115 1.00 0.00 H HETATM 114 H42 UNL 1 -8.091 4.808 0.014 1.00 0.00 H HETATM 115 H43 UNL 1 -8.065 4.385 -2.761 1.00 0.00 H HETATM 116 H44 UNL 1 -7.343 3.179 2.249 1.00 0.00 H HETATM 117 H45 UNL 1 -9.017 1.678 2.884 1.00 0.00 H HETATM 118 H46 UNL 1 -5.664 1.882 3.618 1.00 0.00 H HETATM 119 H47 UNL 1 -4.530 2.155 1.075 1.00 0.00 H HETATM 120 H48 UNL 1 -4.078 -1.877 0.376 1.00 0.00 H HETATM 121 H49 UNL 1 -2.927 -2.555 1.525 1.00 0.00 H HETATM 122 H50 UNL 1 -1.897 -2.466 -0.584 1.00 0.00 H HETATM 123 H51 UNL 1 -2.195 -0.724 -0.825 1.00 0.00 H HETATM 124 H52 UNL 1 -1.389 -1.915 2.688 1.00 0.00 H HETATM 125 H53 UNL 1 -0.979 -3.141 1.468 1.00 0.00 H HETATM 126 H54 UNL 1 0.362 -2.192 2.191 1.00 0.00 H HETATM 127 H55 UNL 1 1.315 -1.094 0.745 1.00 0.00 H HETATM 128 H56 UNL 1 0.475 -3.404 -0.027 1.00 0.00 H HETATM 129 H57 UNL 1 0.178 -2.577 -1.620 1.00 0.00 H HETATM 130 H58 UNL 1 2.259 -3.407 -1.865 1.00 0.00 H HETATM 131 H59 UNL 1 2.706 -3.226 -0.185 1.00 0.00 H HETATM 132 H60 UNL 1 2.760 -1.604 -3.429 1.00 0.00 H HETATM 133 H61 UNL 1 4.288 -0.814 -2.984 1.00 0.00 H HETATM 134 H62 UNL 1 4.053 -2.629 -2.763 1.00 0.00 H HETATM 135 H63 UNL 1 3.693 -1.378 0.726 1.00 0.00 H HETATM 136 H64 UNL 1 5.735 -1.321 -1.510 1.00 0.00 H HETATM 137 H65 UNL 1 5.633 -3.267 0.867 1.00 0.00 H HETATM 138 H66 UNL 1 6.692 -3.340 -0.637 1.00 0.00 H HETATM 139 H67 UNL 1 4.975 -3.722 -0.765 1.00 0.00 H HETATM 140 H68 UNL 1 9.803 1.216 -2.039 1.00 0.00 H HETATM 141 H69 UNL 1 9.773 2.673 -1.065 1.00 0.00 H HETATM 142 H70 UNL 1 11.036 -0.808 -0.726 1.00 0.00 H HETATM 143 H71 UNL 1 12.917 1.980 -0.673 1.00 0.00 H HETATM 144 H72 UNL 1 15.194 0.437 -2.068 1.00 0.00 H HETATM 145 H73 UNL 1 15.230 2.227 -1.684 1.00 0.00 H HETATM 146 H74 UNL 1 12.968 2.053 -2.827 1.00 0.00 H HETATM 147 H75 UNL 1 15.354 0.507 0.351 1.00 0.00 H HETATM 148 H76 UNL 1 13.498 2.410 1.062 1.00 0.00 H HETATM 149 H77 UNL 1 13.823 -1.407 0.440 1.00 0.00 H HETATM 150 H78 UNL 1 14.363 -1.567 2.593 1.00 0.00 H HETATM 151 H79 UNL 1 11.570 -1.097 1.496 1.00 0.00 H HETATM 152 H80 UNL 1 11.858 0.638 2.809 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 60 76 CONECT 3 4 77 78 CONECT 4 5 79 80 CONECT 5 6 7 58 CONECT 6 81 CONECT 7 8 CONECT 8 9 57 82 CONECT 9 10 83 84 CONECT 10 11 55 85 CONECT 11 12 52 86 CONECT 12 13 87 88 CONECT 13 14 14 15 CONECT 15 16 50 89 CONECT 16 17 90 91 CONECT 17 18 48 92 CONECT 18 19 CONECT 19 20 46 93 CONECT 20 21 CONECT 21 22 33 94 CONECT 22 23 95 96 CONECT 23 24 CONECT 24 25 31 97 CONECT 25 26 CONECT 26 27 98 99 CONECT 27 28 29 100 CONECT 28 101 CONECT 29 30 31 102 CONECT 30 103 CONECT 31 32 104 CONECT 32 105 CONECT 33 34 44 106 CONECT 34 35 CONECT 35 36 42 107 CONECT 36 37 CONECT 37 38 108 109 CONECT 38 39 40 110 CONECT 39 111 CONECT 40 41 42 112 CONECT 41 113 CONECT 42 43 114 CONECT 43 115 CONECT 44 45 46 116 CONECT 45 117 CONECT 46 47 118 CONECT 47 119 CONECT 48 49 120 121 CONECT 49 50 122 123 CONECT 50 51 52 CONECT 51 124 125 126 CONECT 52 53 127 CONECT 53 54 128 129 CONECT 54 55 130 131 CONECT 55 56 57 CONECT 56 132 133 134 CONECT 57 58 135 CONECT 58 59 136 CONECT 59 137 138 139 CONECT 60 61 140 141 CONECT 61 62 CONECT 62 63 71 142 CONECT 63 64 CONECT 64 65 67 143 CONECT 65 66 144 145 CONECT 66 146 CONECT 67 68 69 147 CONECT 68 148 CONECT 69 70 71 149 CONECT 70 150 CONECT 71 72 151 CONECT 72 152 END