COMPND HMDB0249313 HETATM 1 C1 UNL 1 -5.501 1.016 5.407 1.00 0.00 C HETATM 2 O1 UNL 1 -4.540 0.915 4.376 1.00 0.00 O HETATM 3 C2 UNL 1 -4.958 0.400 3.151 1.00 0.00 C HETATM 4 O2 UNL 1 -6.143 0.062 3.039 1.00 0.00 O HETATM 5 O3 UNL 1 -4.211 0.226 2.066 1.00 0.00 O HETATM 6 C3 UNL 1 -4.401 -0.230 0.841 1.00 0.00 C HETATM 7 C4 UNL 1 -5.432 0.571 0.095 1.00 0.00 C HETATM 8 O4 UNL 1 -6.365 -0.401 0.597 1.00 0.00 O HETATM 9 C5 UNL 1 -5.352 -1.229 0.331 1.00 0.00 C HETATM 10 C6 UNL 1 -5.228 -2.614 0.766 1.00 0.00 C HETATM 11 C7 UNL 1 -3.856 -3.000 0.238 1.00 0.00 C HETATM 12 O5 UNL 1 -3.954 -3.538 -1.009 1.00 0.00 O HETATM 13 C8 UNL 1 -2.797 -1.950 0.446 1.00 0.00 C HETATM 14 C9 UNL 1 -2.747 -1.924 2.028 1.00 0.00 C HETATM 15 C10 UNL 1 -1.515 -2.557 0.099 1.00 0.00 C HETATM 16 O6 UNL 1 -0.766 -2.688 1.048 1.00 0.00 O HETATM 17 C11 UNL 1 -0.748 -3.114 -1.122 1.00 0.00 C HETATM 18 O7 UNL 1 -1.534 -4.080 -1.776 1.00 0.00 O HETATM 19 C12 UNL 1 -1.097 -5.390 -1.857 1.00 0.00 C HETATM 20 C13 UNL 1 -1.837 -6.477 -2.516 1.00 0.00 C HETATM 21 O8 UNL 1 0.017 -5.694 -1.332 1.00 0.00 O HETATM 22 C14 UNL 1 -0.521 -1.875 -1.858 1.00 0.00 C HETATM 23 C15 UNL 1 0.710 -1.491 -1.543 1.00 0.00 C HETATM 24 C16 UNL 1 1.714 -2.529 -1.327 1.00 0.00 C HETATM 25 C17 UNL 1 0.916 -0.014 -1.435 1.00 0.00 C HETATM 26 O9 UNL 1 1.885 0.386 -0.494 1.00 0.00 O HETATM 27 C18 UNL 1 2.854 1.308 -0.804 1.00 0.00 C HETATM 28 O10 UNL 1 2.820 1.748 -1.993 1.00 0.00 O HETATM 29 C19 UNL 1 3.840 1.750 0.181 1.00 0.00 C HETATM 30 O11 UNL 1 4.441 2.936 -0.392 1.00 0.00 O HETATM 31 C20 UNL 1 5.025 0.792 0.287 1.00 0.00 C HETATM 32 N1 UNL 1 6.047 1.436 1.140 1.00 0.00 N HETATM 33 C21 UNL 1 7.337 1.718 0.672 1.00 0.00 C HETATM 34 O12 UNL 1 7.641 1.419 -0.508 1.00 0.00 O HETATM 35 C22 UNL 1 8.328 2.349 1.523 1.00 0.00 C HETATM 36 C23 UNL 1 9.527 2.779 0.941 1.00 0.00 C HETATM 37 C24 UNL 1 10.516 3.379 1.672 1.00 0.00 C HETATM 38 C25 UNL 1 10.363 3.583 3.027 1.00 0.00 C HETATM 39 C26 UNL 1 9.182 3.155 3.580 1.00 0.00 C HETATM 40 C27 UNL 1 8.167 2.547 2.868 1.00 0.00 C HETATM 41 C28 UNL 1 4.632 -0.494 0.881 1.00 0.00 C HETATM 42 C29 UNL 1 4.110 -0.628 2.149 1.00 0.00 C HETATM 43 C30 UNL 1 3.820 -1.884 2.660 1.00 0.00 C HETATM 44 C31 UNL 1 4.044 -3.020 1.920 1.00 0.00 C HETATM 45 C32 UNL 1 4.562 -2.918 0.657 1.00 0.00 C HETATM 46 C33 UNL 1 4.842 -1.661 0.170 1.00 0.00 C HETATM 47 C34 UNL 1 -0.431 0.556 -0.936 1.00 0.00 C HETATM 48 C35 UNL 1 -1.593 0.256 -1.803 1.00 0.00 C HETATM 49 O13 UNL 1 -1.721 1.295 -2.712 1.00 0.00 O HETATM 50 C36 UNL 1 -2.932 0.190 -1.088 1.00 0.00 C HETATM 51 O14 UNL 1 -2.991 1.596 -0.646 1.00 0.00 O HETATM 52 C37 UNL 1 -3.661 2.575 -1.287 1.00 0.00 C HETATM 53 O15 UNL 1 -4.285 2.335 -2.341 1.00 0.00 O HETATM 54 C38 UNL 1 -3.656 3.920 -0.745 1.00 0.00 C HETATM 55 C39 UNL 1 -2.994 4.262 0.421 1.00 0.00 C HETATM 56 C40 UNL 1 -3.019 5.569 0.903 1.00 0.00 C HETATM 57 C41 UNL 1 -3.700 6.543 0.231 1.00 0.00 C HETATM 58 C42 UNL 1 -4.361 6.220 -0.925 1.00 0.00 C HETATM 59 C43 UNL 1 -4.333 4.923 -1.398 1.00 0.00 C HETATM 60 C44 UNL 1 -3.069 -0.549 0.135 1.00 0.00 C HETATM 61 C45 UNL 1 -1.337 -0.961 -2.716 1.00 0.00 C HETATM 62 C46 UNL 1 -0.509 -0.592 -3.927 1.00 0.00 C HETATM 63 C47 UNL 1 -2.532 -1.638 -3.217 1.00 0.00 C HETATM 64 H1 UNL 1 -5.275 1.934 5.968 1.00 0.00 H HETATM 65 H2 UNL 1 -6.517 1.171 4.940 1.00 0.00 H HETATM 66 H3 UNL 1 -5.527 0.115 6.051 1.00 0.00 H HETATM 67 H4 UNL 1 -5.642 1.568 0.480 1.00 0.00 H HETATM 68 H5 UNL 1 -5.515 0.393 -0.998 1.00 0.00 H HETATM 69 H6 UNL 1 -5.237 -1.247 -0.810 1.00 0.00 H HETATM 70 H7 UNL 1 -5.967 -3.218 0.151 1.00 0.00 H HETATM 71 H8 UNL 1 -5.437 -2.899 1.782 1.00 0.00 H HETATM 72 H9 UNL 1 -3.546 -3.856 0.932 1.00 0.00 H HETATM 73 H10 UNL 1 -4.838 -3.458 -1.440 1.00 0.00 H HETATM 74 H11 UNL 1 -2.225 -1.001 2.351 1.00 0.00 H HETATM 75 H12 UNL 1 -2.123 -2.778 2.383 1.00 0.00 H HETATM 76 H13 UNL 1 -3.728 -2.079 2.449 1.00 0.00 H HETATM 77 H14 UNL 1 0.140 -3.623 -0.769 1.00 0.00 H HETATM 78 H15 UNL 1 -2.925 -6.252 -2.423 1.00 0.00 H HETATM 79 H16 UNL 1 -1.681 -7.407 -1.923 1.00 0.00 H HETATM 80 H17 UNL 1 -1.525 -6.615 -3.572 1.00 0.00 H HETATM 81 H18 UNL 1 1.659 -3.395 -2.053 1.00 0.00 H HETATM 82 H19 UNL 1 2.690 -2.049 -1.668 1.00 0.00 H HETATM 83 H20 UNL 1 1.892 -2.815 -0.296 1.00 0.00 H HETATM 84 H21 UNL 1 1.170 0.490 -2.378 1.00 0.00 H HETATM 85 H22 UNL 1 3.447 1.994 1.165 1.00 0.00 H HETATM 86 H23 UNL 1 4.562 2.723 -1.368 1.00 0.00 H HETATM 87 H24 UNL 1 5.507 0.617 -0.684 1.00 0.00 H HETATM 88 H25 UNL 1 5.756 1.670 2.108 1.00 0.00 H HETATM 89 H26 UNL 1 9.716 2.648 -0.132 1.00 0.00 H HETATM 90 H27 UNL 1 11.458 3.718 1.217 1.00 0.00 H HETATM 91 H28 UNL 1 11.150 4.056 3.586 1.00 0.00 H HETATM 92 H29 UNL 1 9.059 3.315 4.654 1.00 0.00 H HETATM 93 H30 UNL 1 7.243 2.223 3.359 1.00 0.00 H HETATM 94 H31 UNL 1 3.926 0.256 2.748 1.00 0.00 H HETATM 95 H32 UNL 1 3.408 -1.988 3.659 1.00 0.00 H HETATM 96 H33 UNL 1 3.828 -4.017 2.290 1.00 0.00 H HETATM 97 H34 UNL 1 4.765 -3.782 0.015 1.00 0.00 H HETATM 98 H35 UNL 1 5.250 -1.583 -0.825 1.00 0.00 H HETATM 99 H36 UNL 1 -0.478 0.257 0.109 1.00 0.00 H HETATM 100 H37 UNL 1 -0.223 1.671 -0.895 1.00 0.00 H HETATM 101 H38 UNL 1 -1.025 1.961 -2.686 1.00 0.00 H HETATM 102 H39 UNL 1 -3.663 0.190 -1.890 1.00 0.00 H HETATM 103 H40 UNL 1 -2.447 3.486 0.963 1.00 0.00 H HETATM 104 H41 UNL 1 -2.501 5.830 1.812 1.00 0.00 H HETATM 105 H42 UNL 1 -3.749 7.582 0.570 1.00 0.00 H HETATM 106 H43 UNL 1 -4.906 6.948 -1.483 1.00 0.00 H HETATM 107 H44 UNL 1 -4.871 4.701 -2.325 1.00 0.00 H HETATM 108 H45 UNL 1 -2.309 -0.005 0.844 1.00 0.00 H HETATM 109 H46 UNL 1 -1.000 -0.933 -4.896 1.00 0.00 H HETATM 110 H47 UNL 1 -0.436 0.510 -4.096 1.00 0.00 H HETATM 111 H48 UNL 1 0.475 -1.088 -3.975 1.00 0.00 H HETATM 112 H49 UNL 1 -3.469 -1.583 -2.707 1.00 0.00 H HETATM 113 H50 UNL 1 -2.753 -1.225 -4.261 1.00 0.00 H HETATM 114 H51 UNL 1 -2.276 -2.712 -3.448 1.00 0.00 H CONECT 1 2 64 65 66 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 CONECT 6 7 9 60 CONECT 7 8 67 68 CONECT 8 9 CONECT 9 10 69 CONECT 10 11 70 71 CONECT 11 12 13 72 CONECT 12 73 CONECT 13 14 15 60 CONECT 14 74 75 76 CONECT 15 16 16 17 CONECT 17 18 22 77 CONECT 18 19 CONECT 19 20 21 21 CONECT 20 78 79 80 CONECT 22 23 23 61 CONECT 23 24 25 CONECT 24 81 82 83 CONECT 25 26 47 84 CONECT 26 27 CONECT 27 28 28 29 CONECT 29 30 31 85 CONECT 30 86 CONECT 31 32 41 87 CONECT 32 33 88 CONECT 33 34 34 35 CONECT 35 36 36 40 CONECT 36 37 89 CONECT 37 38 38 90 CONECT 38 39 91 CONECT 39 40 40 92 CONECT 40 93 CONECT 41 42 42 46 CONECT 42 43 94 CONECT 43 44 44 95 CONECT 44 45 96 CONECT 45 46 46 97 CONECT 46 98 CONECT 47 48 99 100 CONECT 48 49 50 61 CONECT 49 101 CONECT 50 51 60 102 CONECT 51 52 CONECT 52 53 53 54 CONECT 54 55 55 59 CONECT 55 56 103 CONECT 56 57 57 104 CONECT 57 58 105 CONECT 58 59 59 106 CONECT 59 107 CONECT 60 108 CONECT 61 62 63 CONECT 62 109 110 111 CONECT 63 112 113 114 END