COMPND HMDB0033638 HETATM 1 O1 UNL 1 -3.854 3.623 -0.613 1.00 0.00 O HETATM 2 C1 UNL 1 -2.809 4.233 -0.198 1.00 0.00 C HETATM 3 O2 UNL 1 -1.636 3.530 -0.069 1.00 0.00 O HETATM 4 C2 UNL 1 -1.580 2.187 -0.374 1.00 0.00 C HETATM 5 O3 UNL 1 -0.628 1.854 -1.283 1.00 0.00 O HETATM 6 C3 UNL 1 -0.475 0.526 -1.591 1.00 0.00 C HETATM 7 C4 UNL 1 -1.640 0.024 -2.444 1.00 0.00 C HETATM 8 O4 UNL 1 -2.079 -1.269 -2.081 1.00 0.00 O HETATM 9 C5 UNL 1 -3.293 -1.894 -2.241 1.00 0.00 C HETATM 10 O5 UNL 1 -3.620 -2.356 -3.486 1.00 0.00 O HETATM 11 C6 UNL 1 -4.367 -2.183 -1.297 1.00 0.00 C HETATM 12 C7 UNL 1 -5.576 -1.540 -1.643 1.00 0.00 C HETATM 13 C8 UNL 1 -6.748 -1.802 -0.989 1.00 0.00 C HETATM 14 O6 UNL 1 -7.919 -1.134 -1.370 1.00 0.00 O HETATM 15 C9 UNL 1 -6.788 -2.725 0.051 1.00 0.00 C HETATM 16 O7 UNL 1 -8.039 -2.931 0.664 1.00 0.00 O HETATM 17 C10 UNL 1 -5.647 -3.372 0.421 1.00 0.00 C HETATM 18 O8 UNL 1 -5.718 -4.289 1.445 1.00 0.00 O HETATM 19 C11 UNL 1 -4.414 -3.100 -0.253 1.00 0.00 C HETATM 20 C12 UNL 1 -3.338 -3.933 0.325 1.00 0.00 C HETATM 21 C13 UNL 1 -2.211 -3.545 1.030 1.00 0.00 C HETATM 22 C14 UNL 1 -1.311 -4.536 1.420 1.00 0.00 C HETATM 23 C15 UNL 1 -1.484 -5.884 1.150 1.00 0.00 C HETATM 24 O9 UNL 1 -0.547 -6.841 1.565 1.00 0.00 O HETATM 25 C16 UNL 1 -2.618 -6.229 0.457 1.00 0.00 C HETATM 26 O10 UNL 1 -2.759 -7.610 0.206 1.00 0.00 O HETATM 27 C17 UNL 1 -3.541 -5.316 0.039 1.00 0.00 C HETATM 28 O11 UNL 1 -4.616 -5.828 -0.636 1.00 0.00 O HETATM 29 C18 UNL 1 -1.931 -2.238 1.620 1.00 0.00 C HETATM 30 O12 UNL 1 -1.302 -2.246 2.800 1.00 0.00 O HETATM 31 O13 UNL 1 -2.201 -0.998 1.191 1.00 0.00 O HETATM 32 C19 UNL 1 -1.723 -0.062 0.352 1.00 0.00 C HETATM 33 C20 UNL 1 -0.436 -0.421 -0.415 1.00 0.00 C HETATM 34 O14 UNL 1 0.582 -0.303 0.465 1.00 0.00 O HETATM 35 C21 UNL 1 1.568 -0.958 1.043 1.00 0.00 C HETATM 36 O15 UNL 1 1.531 -1.889 1.891 1.00 0.00 O HETATM 37 C22 UNL 1 2.968 -0.573 0.670 1.00 0.00 C HETATM 38 C23 UNL 1 3.295 -0.841 -0.755 1.00 0.00 C HETATM 39 C24 UNL 1 4.822 -0.831 -0.843 1.00 0.00 C HETATM 40 O16 UNL 1 5.142 -0.787 -2.188 1.00 0.00 O HETATM 41 O17 UNL 1 5.355 -2.005 -0.324 1.00 0.00 O HETATM 42 C25 UNL 1 4.661 -2.455 0.773 1.00 0.00 C HETATM 43 O18 UNL 1 3.874 -3.565 0.515 1.00 0.00 O HETATM 44 C26 UNL 1 4.684 -4.660 0.372 1.00 0.00 C HETATM 45 C27 UNL 1 6.014 -4.354 1.003 1.00 0.00 C HETATM 46 O19 UNL 1 6.468 -5.330 1.857 1.00 0.00 O HETATM 47 C28 UNL 1 5.695 -3.045 1.735 1.00 0.00 C HETATM 48 O20 UNL 1 5.161 -3.271 2.987 1.00 0.00 O HETATM 49 C29 UNL 1 3.967 -1.372 1.504 1.00 0.00 C HETATM 50 O21 UNL 1 4.895 -0.486 2.010 1.00 0.00 O HETATM 51 C30 UNL 1 4.825 0.655 1.208 1.00 0.00 C HETATM 52 O22 UNL 1 5.426 1.743 1.763 1.00 0.00 O HETATM 53 C31 UNL 1 3.286 0.802 1.125 1.00 0.00 C HETATM 54 C32 UNL 1 2.904 1.937 0.304 1.00 0.00 C HETATM 55 C33 UNL 1 1.817 2.771 0.460 1.00 0.00 C HETATM 56 C34 UNL 1 1.654 3.901 -0.361 1.00 0.00 C HETATM 57 C35 UNL 1 2.563 4.201 -1.341 1.00 0.00 C HETATM 58 O23 UNL 1 2.383 5.336 -2.155 1.00 0.00 O HETATM 59 C36 UNL 1 3.648 3.372 -1.509 1.00 0.00 C HETATM 60 O24 UNL 1 4.570 3.694 -2.521 1.00 0.00 O HETATM 61 C37 UNL 1 3.821 2.264 -0.708 1.00 0.00 C HETATM 62 O25 UNL 1 4.950 1.507 -0.975 1.00 0.00 O HETATM 63 C38 UNL 1 5.324 0.397 -0.183 1.00 0.00 C HETATM 64 O26 UNL 1 6.722 0.372 -0.183 1.00 0.00 O HETATM 65 C39 UNL 1 0.710 2.575 1.422 1.00 0.00 C HETATM 66 O27 UNL 1 0.619 3.579 2.244 1.00 0.00 O HETATM 67 O28 UNL 1 -0.144 1.478 1.476 1.00 0.00 O HETATM 68 C40 UNL 1 -1.414 1.320 0.910 1.00 0.00 C HETATM 69 C41 UNL 1 -2.898 5.647 0.123 1.00 0.00 C HETATM 70 C42 UNL 1 -4.110 6.296 -0.058 1.00 0.00 C HETATM 71 C43 UNL 1 -4.168 7.628 0.259 1.00 0.00 C HETATM 72 O29 UNL 1 -5.365 8.306 0.089 1.00 0.00 O HETATM 73 C44 UNL 1 -3.080 8.350 0.747 1.00 0.00 C HETATM 74 O30 UNL 1 -3.203 9.689 1.047 1.00 0.00 O HETATM 75 C45 UNL 1 -1.897 7.697 0.919 1.00 0.00 C HETATM 76 O31 UNL 1 -0.760 8.294 1.390 1.00 0.00 O HETATM 77 C46 UNL 1 -1.826 6.352 0.603 1.00 0.00 C HETATM 78 H1 UNL 1 -2.625 1.880 -0.703 1.00 0.00 H HETATM 79 H2 UNL 1 0.480 0.398 -2.133 1.00 0.00 H HETATM 80 H3 UNL 1 -2.411 0.815 -2.382 1.00 0.00 H HETATM 81 H4 UNL 1 -1.228 0.106 -3.483 1.00 0.00 H HETATM 82 H5 UNL 1 -5.637 -0.820 -2.479 1.00 0.00 H HETATM 83 H6 UNL 1 -8.760 -1.350 -0.869 1.00 0.00 H HETATM 84 H7 UNL 1 -8.136 -3.575 1.411 1.00 0.00 H HETATM 85 H8 UNL 1 -6.539 -4.512 1.916 1.00 0.00 H HETATM 86 H9 UNL 1 -0.392 -4.282 1.979 1.00 0.00 H HETATM 87 H10 UNL 1 0.255 -6.494 2.069 1.00 0.00 H HETATM 88 H11 UNL 1 -3.555 -7.980 -0.296 1.00 0.00 H HETATM 89 H12 UNL 1 -5.342 -5.266 -1.019 1.00 0.00 H HETATM 90 H13 UNL 1 -2.545 0.152 -0.404 1.00 0.00 H HETATM 91 H14 UNL 1 -0.661 -1.426 -0.841 1.00 0.00 H HETATM 92 H15 UNL 1 2.969 -1.870 -1.005 1.00 0.00 H HETATM 93 H16 UNL 1 2.880 -0.113 -1.470 1.00 0.00 H HETATM 94 H17 UNL 1 4.352 -0.637 -2.778 1.00 0.00 H HETATM 95 H18 UNL 1 4.258 -5.530 0.951 1.00 0.00 H HETATM 96 H19 UNL 1 4.755 -4.951 -0.692 1.00 0.00 H HETATM 97 H20 UNL 1 6.739 -4.079 0.208 1.00 0.00 H HETATM 98 H21 UNL 1 7.443 -5.482 1.647 1.00 0.00 H HETATM 99 H22 UNL 1 6.582 -2.376 1.747 1.00 0.00 H HETATM 100 H23 UNL 1 5.839 -3.013 3.653 1.00 0.00 H HETATM 101 H24 UNL 1 3.404 -1.853 2.353 1.00 0.00 H HETATM 102 H25 UNL 1 5.887 2.260 1.069 1.00 0.00 H HETATM 103 H26 UNL 1 2.974 0.883 2.188 1.00 0.00 H HETATM 104 H27 UNL 1 0.841 4.604 -0.256 1.00 0.00 H HETATM 105 H28 UNL 1 3.064 5.524 -2.858 1.00 0.00 H HETATM 106 H29 UNL 1 5.370 3.130 -2.685 1.00 0.00 H HETATM 107 H30 UNL 1 7.033 0.271 0.735 1.00 0.00 H HETATM 108 H31 UNL 1 -2.267 1.562 1.567 1.00 0.00 H HETATM 109 H32 UNL 1 -4.941 5.739 -0.432 1.00 0.00 H HETATM 110 H33 UNL 1 -6.201 7.864 -0.257 1.00 0.00 H HETATM 111 H34 UNL 1 -2.445 10.212 1.393 1.00 0.00 H HETATM 112 H35 UNL 1 -0.733 9.246 1.635 1.00 0.00 H HETATM 113 H36 UNL 1 -0.896 5.829 0.741 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 69 CONECT 3 4 CONECT 4 5 68 78 CONECT 5 6 CONECT 6 7 33 79 CONECT 7 8 80 81 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 19 CONECT 12 13 82 CONECT 13 14 15 15 CONECT 14 83 CONECT 15 16 17 CONECT 16 84 CONECT 17 18 19 19 CONECT 18 85 CONECT 19 20 CONECT 20 21 21 27 CONECT 21 22 29 CONECT 22 23 23 86 CONECT 23 24 25 CONECT 24 87 CONECT 25 26 27 27 CONECT 26 88 CONECT 27 28 CONECT 28 89 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 68 90 CONECT 33 34 91 CONECT 34 35 CONECT 35 36 36 37 CONECT 37 38 49 53 CONECT 38 39 92 93 CONECT 39 40 41 63 CONECT 40 94 CONECT 41 42 CONECT 42 43 47 49 CONECT 43 44 CONECT 44 45 95 96 CONECT 45 46 47 97 CONECT 46 98 CONECT 47 48 99 CONECT 48 100 CONECT 49 50 101 CONECT 50 51 CONECT 51 52 53 63 CONECT 52 102 CONECT 53 54 103 CONECT 54 55 55 61 CONECT 55 56 65 CONECT 56 57 57 104 CONECT 57 58 59 CONECT 58 105 CONECT 59 60 61 61 CONECT 60 106 CONECT 61 62 CONECT 62 63 CONECT 63 64 CONECT 64 107 CONECT 65 66 66 67 CONECT 67 68 CONECT 68 108 CONECT 69 70 70 77 CONECT 70 71 109 CONECT 71 72 73 73 CONECT 72 110 CONECT 73 74 75 CONECT 74 111 CONECT 75 76 77 77 CONECT 76 112 CONECT 77 113 END