COMPND HMDB0041117 HETATM 1 O1 UNL 1 -1.481 -1.746 -3.275 1.00 0.00 O HETATM 2 C1 UNL 1 -0.742 -2.223 -2.331 1.00 0.00 C HETATM 3 O2 UNL 1 -0.025 -1.396 -1.605 1.00 0.00 O HETATM 4 C2 UNL 1 0.200 -0.701 -0.475 1.00 0.00 C HETATM 5 C3 UNL 1 1.391 0.255 -0.677 1.00 0.00 C HETATM 6 O3 UNL 1 2.430 -0.567 -0.892 1.00 0.00 O HETATM 7 C4 UNL 1 3.421 -1.371 -0.761 1.00 0.00 C HETATM 8 O4 UNL 1 3.377 -2.432 -1.530 1.00 0.00 O HETATM 9 C5 UNL 1 4.604 -1.323 0.097 1.00 0.00 C HETATM 10 C6 UNL 1 5.224 -2.538 0.349 1.00 0.00 C HETATM 11 C7 UNL 1 6.354 -2.654 1.145 1.00 0.00 C HETATM 12 O5 UNL 1 6.921 -3.908 1.356 1.00 0.00 O HETATM 13 C8 UNL 1 6.849 -1.491 1.685 1.00 0.00 C HETATM 14 O6 UNL 1 7.981 -1.536 2.491 1.00 0.00 O HETATM 15 C9 UNL 1 6.258 -0.263 1.455 1.00 0.00 C HETATM 16 O7 UNL 1 6.866 0.826 2.058 1.00 0.00 O HETATM 17 C10 UNL 1 5.111 -0.155 0.648 1.00 0.00 C HETATM 18 C11 UNL 1 4.581 1.218 0.494 1.00 0.00 C HETATM 19 C12 UNL 1 4.314 1.898 -0.677 1.00 0.00 C HETATM 20 C13 UNL 1 3.934 3.247 -0.562 1.00 0.00 C HETATM 21 C14 UNL 1 3.803 3.937 0.619 1.00 0.00 C HETATM 22 O8 UNL 1 3.420 5.281 0.640 1.00 0.00 O HETATM 23 C15 UNL 1 4.063 3.256 1.772 1.00 0.00 C HETATM 24 O9 UNL 1 3.962 3.850 3.028 1.00 0.00 O HETATM 25 C16 UNL 1 4.445 1.916 1.686 1.00 0.00 C HETATM 26 O10 UNL 1 4.697 1.246 2.911 1.00 0.00 O HETATM 27 C17 UNL 1 4.330 1.405 -2.058 1.00 0.00 C HETATM 28 O11 UNL 1 5.233 1.985 -2.773 1.00 0.00 O HETATM 29 O12 UNL 1 3.554 0.456 -2.674 1.00 0.00 O HETATM 30 C18 UNL 1 2.212 0.393 -2.976 1.00 0.00 C HETATM 31 C19 UNL 1 1.260 1.019 -1.987 1.00 0.00 C HETATM 32 O13 UNL 1 -0.017 1.148 -2.449 1.00 0.00 O HETATM 33 C20 UNL 1 -1.027 -0.123 0.097 1.00 0.00 C HETATM 34 O14 UNL 1 -2.207 -0.570 -0.530 1.00 0.00 O HETATM 35 C21 UNL 1 -2.639 -1.848 -0.281 1.00 0.00 C HETATM 36 O15 UNL 1 -3.629 -2.276 -0.970 1.00 0.00 O HETATM 37 C22 UNL 1 -2.013 -2.677 0.713 1.00 0.00 C HETATM 38 C23 UNL 1 -1.041 -3.704 0.279 1.00 0.00 C HETATM 39 C24 UNL 1 -0.249 -3.902 1.363 1.00 0.00 C HETATM 40 O16 UNL 1 0.442 -5.035 1.758 1.00 0.00 O HETATM 41 C25 UNL 1 -0.188 -2.665 2.159 1.00 0.00 C HETATM 42 O17 UNL 1 0.717 -2.291 2.970 1.00 0.00 O HETATM 43 C26 UNL 1 -1.388 -1.911 1.849 1.00 0.00 C HETATM 44 O18 UNL 1 -2.220 -1.909 2.996 1.00 0.00 O HETATM 45 C27 UNL 1 -3.151 -0.910 2.804 1.00 0.00 C HETATM 46 C28 UNL 1 -4.435 -0.789 3.338 1.00 0.00 C HETATM 47 C29 UNL 1 -5.206 0.314 3.008 1.00 0.00 C HETATM 48 O19 UNL 1 -6.494 0.506 3.496 1.00 0.00 O HETATM 49 C30 UNL 1 -4.690 1.261 2.166 1.00 0.00 C HETATM 50 C31 UNL 1 -3.408 1.110 1.653 1.00 0.00 C HETATM 51 C32 UNL 1 -2.616 0.033 1.955 1.00 0.00 C HETATM 52 C33 UNL 1 -1.237 -0.451 1.585 1.00 0.00 C HETATM 53 O20 UNL 1 -2.942 2.085 0.818 1.00 0.00 O HETATM 54 C34 UNL 1 -3.336 3.427 0.878 1.00 0.00 C HETATM 55 C35 UNL 1 -3.590 4.012 -0.460 1.00 0.00 C HETATM 56 C36 UNL 1 -3.168 5.296 -0.713 1.00 0.00 C HETATM 57 C37 UNL 1 -3.386 5.890 -1.948 1.00 0.00 C HETATM 58 C38 UNL 1 -4.037 5.184 -2.945 1.00 0.00 C HETATM 59 O21 UNL 1 -4.268 5.764 -4.194 1.00 0.00 O HETATM 60 C39 UNL 1 -4.465 3.893 -2.704 1.00 0.00 C HETATM 61 O22 UNL 1 -5.112 3.210 -3.720 1.00 0.00 O HETATM 62 C40 UNL 1 -4.230 3.340 -1.466 1.00 0.00 C HETATM 63 C41 UNL 1 -4.561 3.689 1.721 1.00 0.00 C HETATM 64 O23 UNL 1 -4.195 4.029 3.018 1.00 0.00 O HETATM 65 C42 UNL 1 -5.469 2.480 1.779 1.00 0.00 C HETATM 66 C43 UNL 1 -0.942 -4.368 -1.010 1.00 0.00 C HETATM 67 C44 UNL 1 -0.832 -3.693 -2.225 1.00 0.00 C HETATM 68 C45 UNL 1 -0.769 -4.475 -3.363 1.00 0.00 C HETATM 69 C46 UNL 1 -0.807 -5.842 -3.341 1.00 0.00 C HETATM 70 O24 UNL 1 -0.742 -6.593 -4.520 1.00 0.00 O HETATM 71 C47 UNL 1 -0.914 -6.531 -2.141 1.00 0.00 C HETATM 72 O25 UNL 1 -0.949 -7.926 -2.151 1.00 0.00 O HETATM 73 C48 UNL 1 -0.980 -5.780 -0.988 1.00 0.00 C HETATM 74 O26 UNL 1 -1.082 -6.483 0.182 1.00 0.00 O HETATM 75 H1 UNL 1 0.639 -1.342 0.361 1.00 0.00 H HETATM 76 H2 UNL 1 1.471 1.000 0.128 1.00 0.00 H HETATM 77 H3 UNL 1 4.850 -3.484 -0.072 1.00 0.00 H HETATM 78 H4 UNL 1 7.724 -3.986 1.923 1.00 0.00 H HETATM 79 H5 UNL 1 8.509 -2.333 2.740 1.00 0.00 H HETATM 80 H6 UNL 1 7.668 0.789 2.630 1.00 0.00 H HETATM 81 H7 UNL 1 3.750 3.856 -1.480 1.00 0.00 H HETATM 82 H8 UNL 1 3.241 5.734 -0.231 1.00 0.00 H HETATM 83 H9 UNL 1 3.680 4.836 3.045 1.00 0.00 H HETATM 84 H10 UNL 1 4.610 1.727 3.780 1.00 0.00 H HETATM 85 H11 UNL 1 1.904 -0.671 -3.085 1.00 0.00 H HETATM 86 H12 UNL 1 2.026 0.867 -3.950 1.00 0.00 H HETATM 87 H13 UNL 1 1.628 2.032 -1.785 1.00 0.00 H HETATM 88 H14 UNL 1 -0.425 1.959 -2.066 1.00 0.00 H HETATM 89 H15 UNL 1 -1.089 0.989 0.010 1.00 0.00 H HETATM 90 H16 UNL 1 -2.858 -3.266 1.206 1.00 0.00 H HETATM 91 H17 UNL 1 1.435 -5.052 1.905 1.00 0.00 H HETATM 92 H18 UNL 1 -4.845 -1.542 4.010 1.00 0.00 H HETATM 93 H19 UNL 1 -6.875 -0.198 4.123 1.00 0.00 H HETATM 94 H20 UNL 1 -0.455 0.038 2.160 1.00 0.00 H HETATM 95 H21 UNL 1 -2.489 3.982 1.331 1.00 0.00 H HETATM 96 H22 UNL 1 -2.646 5.925 0.023 1.00 0.00 H HETATM 97 H23 UNL 1 -3.067 6.902 -2.177 1.00 0.00 H HETATM 98 H24 UNL 1 -3.947 6.718 -4.354 1.00 0.00 H HETATM 99 H25 UNL 1 -5.263 3.655 -4.610 1.00 0.00 H HETATM 100 H26 UNL 1 -4.558 2.342 -1.275 1.00 0.00 H HETATM 101 H27 UNL 1 -5.161 4.528 1.315 1.00 0.00 H HETATM 102 H28 UNL 1 -4.718 4.798 3.369 1.00 0.00 H HETATM 103 H29 UNL 1 -6.259 2.689 2.529 1.00 0.00 H HETATM 104 H30 UNL 1 -5.969 2.278 0.819 1.00 0.00 H HETATM 105 H31 UNL 1 -0.686 -4.037 -4.373 1.00 0.00 H HETATM 106 H32 UNL 1 -0.767 -7.584 -4.512 1.00 0.00 H HETATM 107 H33 UNL 1 -1.019 -8.485 -1.361 1.00 0.00 H HETATM 108 H34 UNL 1 -1.116 -7.467 0.275 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 67 CONECT 3 4 CONECT 4 5 33 75 CONECT 5 6 31 76 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 77 CONECT 11 12 13 13 CONECT 12 78 CONECT 13 14 15 CONECT 14 79 CONECT 15 16 17 17 CONECT 16 80 CONECT 17 18 CONECT 18 19 19 25 CONECT 19 20 27 CONECT 20 21 21 81 CONECT 21 22 23 CONECT 22 82 CONECT 23 24 25 25 CONECT 24 83 CONECT 25 26 CONECT 26 84 CONECT 27 28 28 29 CONECT 29 30 CONECT 30 31 85 86 CONECT 31 32 87 CONECT 32 88 CONECT 33 34 52 89 CONECT 34 35 CONECT 35 36 36 37 CONECT 37 38 43 90 CONECT 38 39 39 66 CONECT 39 40 41 CONECT 40 91 CONECT 41 42 42 43 CONECT 43 44 52 CONECT 44 45 CONECT 45 46 46 51 CONECT 46 47 92 CONECT 47 48 49 49 CONECT 48 93 CONECT 49 50 65 CONECT 50 51 51 53 CONECT 51 52 CONECT 52 94 CONECT 53 54 CONECT 54 55 63 95 CONECT 55 56 56 62 CONECT 56 57 96 CONECT 57 58 58 97 CONECT 58 59 60 CONECT 59 98 CONECT 60 61 62 62 CONECT 61 99 CONECT 62 100 CONECT 63 64 65 101 CONECT 64 102 CONECT 65 103 104 CONECT 66 67 67 73 CONECT 67 68 CONECT 68 69 69 105 CONECT 69 70 71 CONECT 70 106 CONECT 71 72 73 73 CONECT 72 107 CONECT 73 74 CONECT 74 108 END