COMPND HMDB0006818 HETATM 1 C1 UNL 1 12.347 1.575 -0.370 1.00 0.00 C HETATM 2 O1 UNL 1 11.021 1.238 -0.650 1.00 0.00 O HETATM 3 C2 UNL 1 9.939 1.439 0.181 1.00 0.00 C HETATM 4 C3 UNL 1 9.660 2.641 0.664 1.00 0.00 C HETATM 5 C4 UNL 1 8.503 2.826 1.546 1.00 0.00 C HETATM 6 O2 UNL 1 8.250 3.985 2.000 1.00 0.00 O HETATM 7 C5 UNL 1 7.678 1.671 1.875 1.00 0.00 C HETATM 8 C6 UNL 1 7.939 0.455 1.402 1.00 0.00 C HETATM 9 C7 UNL 1 7.031 -0.657 1.800 1.00 0.00 C HETATM 10 C8 UNL 1 6.456 -1.206 0.526 1.00 0.00 C HETATM 11 C9 UNL 1 6.552 -2.474 0.210 1.00 0.00 C HETATM 12 C10 UNL 1 7.283 -3.347 1.226 1.00 0.00 C HETATM 13 C11 UNL 1 6.083 -3.173 -0.956 1.00 0.00 C HETATM 14 C12 UNL 1 5.379 -2.565 -2.062 1.00 0.00 C HETATM 15 C13 UNL 1 4.105 -1.922 -1.683 1.00 0.00 C HETATM 16 C14 UNL 1 3.797 -0.695 -2.003 1.00 0.00 C HETATM 17 C15 UNL 1 4.765 0.111 -2.792 1.00 0.00 C HETATM 18 C16 UNL 1 2.518 -0.031 -1.641 1.00 0.00 C HETATM 19 C17 UNL 1 1.588 -0.907 -0.864 1.00 0.00 C HETATM 20 C18 UNL 1 0.315 -0.186 -0.539 1.00 0.00 C HETATM 21 C19 UNL 1 -0.826 -0.662 -0.995 1.00 0.00 C HETATM 22 C20 UNL 1 -0.797 -1.898 -1.813 1.00 0.00 C HETATM 23 C21 UNL 1 -2.129 -0.021 -0.726 1.00 0.00 C HETATM 24 C22 UNL 1 -1.922 1.191 0.121 1.00 0.00 C HETATM 25 C23 UNL 1 -3.207 1.897 0.415 1.00 0.00 C HETATM 26 C24 UNL 1 -3.661 2.064 1.641 1.00 0.00 C HETATM 27 C25 UNL 1 -2.771 1.486 2.726 1.00 0.00 C HETATM 28 C26 UNL 1 -4.936 2.698 2.024 1.00 0.00 C HETATM 29 C27 UNL 1 -5.829 3.110 0.916 1.00 0.00 C HETATM 30 C28 UNL 1 -6.321 1.933 0.173 1.00 0.00 C HETATM 31 C29 UNL 1 -7.643 1.683 0.033 1.00 0.00 C HETATM 32 C30 UNL 1 -8.581 2.638 0.657 1.00 0.00 C HETATM 33 C31 UNL 1 -8.116 0.491 -0.721 1.00 0.00 C HETATM 34 C32 UNL 1 -8.931 -0.358 0.231 1.00 0.00 C HETATM 35 C33 UNL 1 -9.393 -1.553 -0.549 1.00 0.00 C HETATM 36 C34 UNL 1 -10.674 -1.802 -0.705 1.00 0.00 C HETATM 37 C35 UNL 1 -11.096 -3.004 -1.490 1.00 0.00 C HETATM 38 C36 UNL 1 -11.705 -0.902 -0.111 1.00 0.00 C HETATM 39 C37 UNL 1 9.083 0.300 0.536 1.00 0.00 C HETATM 40 O3 UNL 1 9.384 -0.816 0.057 1.00 0.00 O HETATM 41 H1 UNL 1 12.400 2.674 -0.199 1.00 0.00 H HETATM 42 H2 UNL 1 12.944 1.343 -1.287 1.00 0.00 H HETATM 43 H3 UNL 1 12.768 0.986 0.460 1.00 0.00 H HETATM 44 H4 UNL 1 10.279 3.494 0.413 1.00 0.00 H HETATM 45 H5 UNL 1 6.824 1.823 2.529 1.00 0.00 H HETATM 46 H6 UNL 1 6.229 -0.295 2.446 1.00 0.00 H HETATM 47 H7 UNL 1 7.574 -1.434 2.338 1.00 0.00 H HETATM 48 H8 UNL 1 5.945 -0.564 -0.167 1.00 0.00 H HETATM 49 H9 UNL 1 6.763 -3.279 2.226 1.00 0.00 H HETATM 50 H10 UNL 1 8.306 -2.989 1.260 1.00 0.00 H HETATM 51 H11 UNL 1 7.249 -4.406 0.966 1.00 0.00 H HETATM 52 H12 UNL 1 6.996 -3.718 -1.381 1.00 0.00 H HETATM 53 H13 UNL 1 5.487 -4.067 -0.563 1.00 0.00 H HETATM 54 H14 UNL 1 5.066 -3.358 -2.821 1.00 0.00 H HETATM 55 H15 UNL 1 5.934 -1.842 -2.687 1.00 0.00 H HETATM 56 H16 UNL 1 3.332 -2.456 -1.098 1.00 0.00 H HETATM 57 H17 UNL 1 5.771 0.144 -2.385 1.00 0.00 H HETATM 58 H18 UNL 1 4.374 1.152 -3.006 1.00 0.00 H HETATM 59 H19 UNL 1 4.879 -0.316 -3.833 1.00 0.00 H HETATM 60 H20 UNL 1 2.784 0.841 -1.009 1.00 0.00 H HETATM 61 H21 UNL 1 1.975 0.373 -2.518 1.00 0.00 H HETATM 62 H22 UNL 1 1.336 -1.859 -1.305 1.00 0.00 H HETATM 63 H23 UNL 1 2.056 -1.131 0.141 1.00 0.00 H HETATM 64 H24 UNL 1 0.334 0.732 0.069 1.00 0.00 H HETATM 65 H25 UNL 1 -0.142 -1.804 -2.704 1.00 0.00 H HETATM 66 H26 UNL 1 -0.476 -2.793 -1.248 1.00 0.00 H HETATM 67 H27 UNL 1 -1.806 -2.131 -2.208 1.00 0.00 H HETATM 68 H28 UNL 1 -2.679 0.238 -1.655 1.00 0.00 H HETATM 69 H29 UNL 1 -2.758 -0.786 -0.215 1.00 0.00 H HETATM 70 H30 UNL 1 -1.405 0.896 1.064 1.00 0.00 H HETATM 71 H31 UNL 1 -1.263 1.910 -0.398 1.00 0.00 H HETATM 72 H32 UNL 1 -3.763 2.313 -0.412 1.00 0.00 H HETATM 73 H33 UNL 1 -2.673 0.402 2.593 1.00 0.00 H HETATM 74 H34 UNL 1 -3.293 1.650 3.685 1.00 0.00 H HETATM 75 H35 UNL 1 -1.816 2.028 2.713 1.00 0.00 H HETATM 76 H36 UNL 1 -4.734 3.595 2.682 1.00 0.00 H HETATM 77 H37 UNL 1 -5.473 1.982 2.692 1.00 0.00 H HETATM 78 H38 UNL 1 -5.333 3.854 0.249 1.00 0.00 H HETATM 79 H39 UNL 1 -6.681 3.677 1.384 1.00 0.00 H HETATM 80 H40 UNL 1 -5.676 1.223 -0.277 1.00 0.00 H HETATM 81 H41 UNL 1 -8.498 2.672 1.761 1.00 0.00 H HETATM 82 H42 UNL 1 -8.412 3.672 0.294 1.00 0.00 H HETATM 83 H43 UNL 1 -9.642 2.405 0.436 1.00 0.00 H HETATM 84 H44 UNL 1 -7.227 -0.103 -1.022 1.00 0.00 H HETATM 85 H45 UNL 1 -8.657 0.749 -1.629 1.00 0.00 H HETATM 86 H46 UNL 1 -8.306 -0.717 1.058 1.00 0.00 H HETATM 87 H47 UNL 1 -9.786 0.181 0.659 1.00 0.00 H HETATM 88 H48 UNL 1 -8.645 -2.218 -0.989 1.00 0.00 H HETATM 89 H49 UNL 1 -10.294 -3.228 -2.217 1.00 0.00 H HETATM 90 H50 UNL 1 -12.041 -2.782 -2.009 1.00 0.00 H HETATM 91 H51 UNL 1 -11.189 -3.888 -0.825 1.00 0.00 H HETATM 92 H52 UNL 1 -11.814 -1.076 0.968 1.00 0.00 H HETATM 93 H53 UNL 1 -12.708 -1.175 -0.552 1.00 0.00 H HETATM 94 H54 UNL 1 -11.552 0.156 -0.355 1.00 0.00 H CONECT 1 2 41 42 43 CONECT 2 3 CONECT 3 4 4 39 CONECT 4 5 44 CONECT 5 6 6 7 CONECT 7 8 8 45 CONECT 8 9 39 CONECT 9 10 46 47 CONECT 10 11 11 48 CONECT 11 12 13 CONECT 12 49 50 51 CONECT 13 14 52 53 CONECT 14 15 54 55 CONECT 15 16 16 56 CONECT 16 17 18 CONECT 17 57 58 59 CONECT 18 19 60 61 CONECT 19 20 62 63 CONECT 20 21 21 64 CONECT 21 22 23 CONECT 22 65 66 67 CONECT 23 24 68 69 CONECT 24 25 70 71 CONECT 25 26 26 72 CONECT 26 27 28 CONECT 27 73 74 75 CONECT 28 29 76 77 CONECT 29 30 78 79 CONECT 30 31 31 80 CONECT 31 32 33 CONECT 32 81 82 83 CONECT 33 34 84 85 CONECT 34 35 86 87 CONECT 35 36 36 88 CONECT 36 37 38 CONECT 37 89 90 91 CONECT 38 92 93 94 CONECT 39 40 40 END