COMPND HMDB0248918 HETATM 1 C1 UNL 1 0.461 -4.413 -2.147 1.00 0.00 C HETATM 2 C2 UNL 1 1.466 -3.904 -1.161 1.00 0.00 C HETATM 3 C3 UNL 1 2.237 -5.005 -0.485 1.00 0.00 C HETATM 4 C4 UNL 1 0.766 -3.033 -0.097 1.00 0.00 C HETATM 5 O1 UNL 1 1.784 -2.621 0.755 1.00 0.00 O HETATM 6 C5 UNL 1 2.308 -1.414 1.037 1.00 0.00 C HETATM 7 O2 UNL 1 2.188 -0.987 2.241 1.00 0.00 O HETATM 8 C6 UNL 1 3.015 -0.511 0.111 1.00 0.00 C HETATM 9 C7 UNL 1 4.220 -1.069 -0.558 1.00 0.00 C HETATM 10 C8 UNL 1 5.301 -1.519 0.351 1.00 0.00 C HETATM 11 C9 UNL 1 5.302 -2.825 0.825 1.00 0.00 C HETATM 12 C10 UNL 1 6.311 -3.248 1.661 1.00 0.00 C HETATM 13 C11 UNL 1 7.334 -2.436 2.057 1.00 0.00 C HETATM 14 C12 UNL 1 7.343 -1.141 1.593 1.00 0.00 C HETATM 15 C13 UNL 1 6.346 -0.718 0.766 1.00 0.00 C HETATM 16 N1 UNL 1 3.360 0.750 0.727 1.00 0.00 N HETATM 17 C14 UNL 1 3.745 0.891 2.130 1.00 0.00 C HETATM 18 C15 UNL 1 3.348 1.981 -0.012 1.00 0.00 C HETATM 19 O3 UNL 1 4.033 2.957 0.417 1.00 0.00 O HETATM 20 C16 UNL 1 2.541 2.105 -1.265 1.00 0.00 C HETATM 21 C17 UNL 1 3.048 3.279 -2.051 1.00 0.00 C HETATM 22 C18 UNL 1 2.290 3.490 -3.329 1.00 0.00 C HETATM 23 C19 UNL 1 3.260 4.536 -1.272 1.00 0.00 C HETATM 24 O4 UNL 1 1.219 1.968 -1.048 1.00 0.00 O HETATM 25 C20 UNL 1 -0.003 2.165 -1.505 1.00 0.00 C HETATM 26 O5 UNL 1 -0.540 1.776 -2.615 1.00 0.00 O HETATM 27 C21 UNL 1 -1.010 2.952 -0.687 1.00 0.00 C HETATM 28 C22 UNL 1 -0.744 4.430 -0.866 1.00 0.00 C HETATM 29 C23 UNL 1 -1.674 5.304 -0.132 1.00 0.00 C HETATM 30 C24 UNL 1 -1.473 5.761 1.149 1.00 0.00 C HETATM 31 C25 UNL 1 -2.415 6.587 1.734 1.00 0.00 C HETATM 32 C26 UNL 1 -3.569 6.986 1.093 1.00 0.00 C HETATM 33 C27 UNL 1 -3.763 6.527 -0.183 1.00 0.00 C HETATM 34 C28 UNL 1 -2.833 5.704 -0.777 1.00 0.00 C HETATM 35 N2 UNL 1 -1.036 2.497 0.685 1.00 0.00 N HETATM 36 C29 UNL 1 0.287 2.768 1.322 1.00 0.00 C HETATM 37 C30 UNL 1 -2.041 1.882 1.414 1.00 0.00 C HETATM 38 O6 UNL 1 -1.791 1.934 2.705 1.00 0.00 O HETATM 39 C31 UNL 1 -3.295 1.193 1.171 1.00 0.00 C HETATM 40 C32 UNL 1 -4.178 1.623 0.038 1.00 0.00 C HETATM 41 C33 UNL 1 -4.664 3.013 0.076 1.00 0.00 C HETATM 42 C34 UNL 1 -5.449 0.754 0.161 1.00 0.00 C HETATM 43 O7 UNL 1 -3.057 -0.150 1.119 1.00 0.00 O HETATM 44 C35 UNL 1 -2.567 -1.245 1.621 1.00 0.00 C HETATM 45 O8 UNL 1 -2.213 -1.571 2.810 1.00 0.00 O HETATM 46 C36 UNL 1 -2.337 -2.426 0.671 1.00 0.00 C HETATM 47 C37 UNL 1 -3.764 -2.951 0.479 1.00 0.00 C HETATM 48 C38 UNL 1 -3.868 -4.097 -0.405 1.00 0.00 C HETATM 49 C39 UNL 1 -3.794 -5.395 0.005 1.00 0.00 C HETATM 50 C40 UNL 1 -3.902 -6.460 -0.862 1.00 0.00 C HETATM 51 C41 UNL 1 -4.093 -6.234 -2.201 1.00 0.00 C HETATM 52 C42 UNL 1 -4.174 -4.928 -2.659 1.00 0.00 C HETATM 53 C43 UNL 1 -4.063 -3.881 -1.771 1.00 0.00 C HETATM 54 N3 UNL 1 -1.447 -3.407 1.205 1.00 0.00 N HETATM 55 C44 UNL 1 -1.770 -3.992 2.499 1.00 0.00 C HETATM 56 C45 UNL 1 -0.251 -3.892 0.605 1.00 0.00 C HETATM 57 O9 UNL 1 0.030 -5.134 0.636 1.00 0.00 O HETATM 58 H1 UNL 1 0.667 -5.495 -2.344 1.00 0.00 H HETATM 59 H2 UNL 1 -0.592 -4.238 -1.834 1.00 0.00 H HETATM 60 H3 UNL 1 0.610 -3.905 -3.121 1.00 0.00 H HETATM 61 H4 UNL 1 2.204 -3.281 -1.703 1.00 0.00 H HETATM 62 H5 UNL 1 1.793 -6.012 -0.630 1.00 0.00 H HETATM 63 H6 UNL 1 3.273 -5.099 -0.922 1.00 0.00 H HETATM 64 H7 UNL 1 2.412 -4.768 0.594 1.00 0.00 H HETATM 65 H8 UNL 1 0.217 -2.210 -0.591 1.00 0.00 H HETATM 66 H9 UNL 1 2.268 -0.307 -0.702 1.00 0.00 H HETATM 67 H10 UNL 1 4.030 -1.793 -1.375 1.00 0.00 H HETATM 68 H11 UNL 1 4.679 -0.196 -1.122 1.00 0.00 H HETATM 69 H12 UNL 1 4.520 -3.527 0.552 1.00 0.00 H HETATM 70 H13 UNL 1 6.318 -4.283 2.040 1.00 0.00 H HETATM 71 H14 UNL 1 8.138 -2.764 2.718 1.00 0.00 H HETATM 72 H15 UNL 1 8.122 -0.429 1.859 1.00 0.00 H HETATM 73 H16 UNL 1 6.365 0.325 0.402 1.00 0.00 H HETATM 74 H17 UNL 1 2.842 1.197 2.731 1.00 0.00 H HETATM 75 H18 UNL 1 4.227 0.021 2.560 1.00 0.00 H HETATM 76 H19 UNL 1 4.439 1.778 2.249 1.00 0.00 H HETATM 77 H20 UNL 1 2.907 1.204 -1.866 1.00 0.00 H HETATM 78 H21 UNL 1 4.094 2.989 -2.396 1.00 0.00 H HETATM 79 H22 UNL 1 2.235 2.523 -3.876 1.00 0.00 H HETATM 80 H23 UNL 1 1.337 4.000 -3.211 1.00 0.00 H HETATM 81 H24 UNL 1 2.931 4.145 -3.985 1.00 0.00 H HETATM 82 H25 UNL 1 4.328 4.776 -1.072 1.00 0.00 H HETATM 83 H26 UNL 1 2.636 4.637 -0.363 1.00 0.00 H HETATM 84 H27 UNL 1 2.928 5.388 -1.938 1.00 0.00 H HETATM 85 H28 UNL 1 -2.039 2.847 -1.073 1.00 0.00 H HETATM 86 H29 UNL 1 0.315 4.719 -0.745 1.00 0.00 H HETATM 87 H30 UNL 1 -0.944 4.613 -1.966 1.00 0.00 H HETATM 88 H31 UNL 1 -0.573 5.471 1.687 1.00 0.00 H HETATM 89 H32 UNL 1 -2.281 6.961 2.744 1.00 0.00 H HETATM 90 H33 UNL 1 -4.308 7.641 1.567 1.00 0.00 H HETATM 91 H34 UNL 1 -4.667 6.822 -0.732 1.00 0.00 H HETATM 92 H35 UNL 1 -3.075 5.384 -1.802 1.00 0.00 H HETATM 93 H36 UNL 1 0.001 3.131 2.347 1.00 0.00 H HETATM 94 H37 UNL 1 0.872 3.507 0.771 1.00 0.00 H HETATM 95 H38 UNL 1 0.871 1.875 1.465 1.00 0.00 H HETATM 96 H39 UNL 1 -3.981 1.475 2.065 1.00 0.00 H HETATM 97 H40 UNL 1 -3.729 1.298 -0.912 1.00 0.00 H HETATM 98 H41 UNL 1 -4.634 3.425 -0.977 1.00 0.00 H HETATM 99 H42 UNL 1 -5.757 3.134 0.347 1.00 0.00 H HETATM 100 H43 UNL 1 -4.145 3.673 0.798 1.00 0.00 H HETATM 101 H44 UNL 1 -5.584 0.413 1.209 1.00 0.00 H HETATM 102 H45 UNL 1 -6.340 1.365 -0.076 1.00 0.00 H HETATM 103 H46 UNL 1 -5.445 -0.068 -0.567 1.00 0.00 H HETATM 104 H47 UNL 1 -2.045 -2.038 -0.326 1.00 0.00 H HETATM 105 H48 UNL 1 -4.287 -3.058 1.449 1.00 0.00 H HETATM 106 H49 UNL 1 -4.298 -2.088 -0.013 1.00 0.00 H HETATM 107 H50 UNL 1 -3.647 -5.629 1.049 1.00 0.00 H HETATM 108 H51 UNL 1 -3.840 -7.471 -0.506 1.00 0.00 H HETATM 109 H52 UNL 1 -4.184 -7.053 -2.919 1.00 0.00 H HETATM 110 H53 UNL 1 -4.325 -4.789 -3.716 1.00 0.00 H HETATM 111 H54 UNL 1 -4.130 -2.870 -2.150 1.00 0.00 H HETATM 112 H55 UNL 1 -2.809 -3.813 2.829 1.00 0.00 H HETATM 113 H56 UNL 1 -1.117 -3.653 3.312 1.00 0.00 H HETATM 114 H57 UNL 1 -1.565 -5.102 2.405 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 4 61 CONECT 3 62 63 64 CONECT 4 5 56 65 CONECT 5 6 CONECT 6 7 7 8 CONECT 8 9 16 66 CONECT 9 10 67 68 CONECT 10 11 11 15 CONECT 11 12 69 CONECT 12 13 13 70 CONECT 13 14 71 CONECT 14 15 15 72 CONECT 15 73 CONECT 16 17 18 CONECT 17 74 75 76 CONECT 18 19 19 20 CONECT 20 21 24 77 CONECT 21 22 23 78 CONECT 22 79 80 81 CONECT 23 82 83 84 CONECT 24 25 CONECT 25 26 26 27 CONECT 27 28 35 85 CONECT 28 29 86 87 CONECT 29 30 30 34 CONECT 30 31 88 CONECT 31 32 32 89 CONECT 32 33 90 CONECT 33 34 34 91 CONECT 34 92 CONECT 35 36 37 CONECT 36 93 94 95 CONECT 37 38 38 39 CONECT 39 40 43 96 CONECT 40 41 42 97 CONECT 41 98 99 100 CONECT 42 101 102 103 CONECT 43 44 CONECT 44 45 45 46 CONECT 46 47 54 104 CONECT 47 48 105 106 CONECT 48 49 49 53 CONECT 49 50 107 CONECT 50 51 51 108 CONECT 51 52 109 CONECT 52 53 53 110 CONECT 53 111 CONECT 54 55 56 CONECT 55 112 113 114 CONECT 56 57 57 END