COMPND HMDB0001162 HETATM 1 C1 UNL 1 -4.644 6.312 -1.136 1.00 0.00 C HETATM 2 C2 UNL 1 -4.350 5.145 -1.424 1.00 0.00 C HETATM 3 C3 UNL 1 -4.047 3.872 -1.733 1.00 0.00 C HETATM 4 C4 UNL 1 -2.611 3.568 -1.865 1.00 0.00 C HETATM 5 C5 UNL 1 -1.573 4.578 -1.893 1.00 0.00 C HETATM 6 C6 UNL 1 -2.466 2.120 -1.954 1.00 0.00 C HETATM 7 N1 UNL 1 -3.582 1.564 -1.962 1.00 0.00 N HETATM 8 C7 UNL 1 -4.461 2.519 -1.841 1.00 0.00 C HETATM 9 C8 UNL 1 -5.761 2.101 -1.926 1.00 0.00 C HETATM 10 C9 UNL 1 -6.062 0.721 -1.579 1.00 0.00 C HETATM 11 C10 UNL 1 -7.081 -0.046 -2.062 1.00 0.00 C HETATM 12 C11 UNL 1 -7.984 0.286 -3.246 1.00 0.00 C HETATM 13 C12 UNL 1 -7.149 -1.165 -1.281 1.00 0.00 C HETATM 14 C13 UNL 1 -8.128 -2.258 -1.340 1.00 0.00 C HETATM 15 C14 UNL 1 -8.413 -2.702 -2.767 1.00 0.00 C HETATM 16 C15 UNL 1 -7.304 -3.149 -3.574 1.00 0.00 C HETATM 17 O1 UNL 1 -6.189 -3.478 -3.093 1.00 0.00 O HETATM 18 O2 UNL 1 -7.459 -3.238 -4.973 1.00 0.00 O HETATM 19 C16 UNL 1 -6.095 -0.984 -0.323 1.00 0.00 C HETATM 20 N2 UNL 1 -5.422 0.119 -0.493 1.00 0.00 N HETATM 21 FE1 UNL 1 -4.054 0.991 0.307 1.00 0.00 FE HETATM 22 N3 UNL 1 -2.367 0.405 0.359 1.00 0.00 N HETATM 23 C17 UNL 1 -1.778 -0.160 1.469 1.00 0.00 C HETATM 24 C18 UNL 1 -0.495 -0.520 1.242 1.00 0.00 C HETATM 25 C19 UNL 1 0.494 -1.194 2.155 1.00 0.00 C HETATM 26 C20 UNL 1 -0.200 -0.166 -0.128 1.00 0.00 C HETATM 27 C21 UNL 1 1.193 -0.482 -0.453 1.00 0.00 C HETATM 28 O3 UNL 1 2.093 -0.215 0.590 1.00 0.00 O HETATM 29 C22 UNL 1 1.638 -1.200 -1.621 1.00 0.00 C HETATM 30 C23 UNL 1 3.094 -1.648 -1.411 1.00 0.00 C HETATM 31 C24 UNL 1 4.135 -0.705 -1.085 1.00 0.00 C HETATM 32 C25 UNL 1 4.873 -0.814 0.057 1.00 0.00 C HETATM 33 C26 UNL 1 4.635 -1.912 1.016 1.00 0.00 C HETATM 34 C27 UNL 1 5.994 0.144 0.365 1.00 0.00 C HETATM 35 C28 UNL 1 7.314 -0.603 0.520 1.00 0.00 C HETATM 36 C29 UNL 1 8.416 0.362 0.793 1.00 0.00 C HETATM 37 C30 UNL 1 9.146 0.882 -0.185 1.00 0.00 C HETATM 38 C31 UNL 1 8.744 0.414 -1.571 1.00 0.00 C HETATM 39 C32 UNL 1 10.177 1.917 -0.095 1.00 0.00 C HETATM 40 C33 UNL 1 11.587 1.535 -0.556 1.00 0.00 C HETATM 41 C34 UNL 1 12.185 0.653 0.446 1.00 0.00 C HETATM 42 C35 UNL 1 12.545 -0.570 0.277 1.00 0.00 C HETATM 43 C36 UNL 1 13.161 -1.353 1.408 1.00 0.00 C HETATM 44 C37 UNL 1 12.385 -1.306 -1.022 1.00 0.00 C HETATM 45 C38 UNL 1 -1.408 0.410 -0.577 1.00 0.00 C HETATM 46 C39 UNL 1 -1.356 1.159 -1.701 1.00 0.00 C HETATM 47 C40 UNL 1 -2.334 -0.245 2.701 1.00 0.00 C HETATM 48 C41 UNL 1 -3.721 -0.561 2.791 1.00 0.00 C HETATM 49 N4 UNL 1 -4.205 -1.143 1.795 1.00 0.00 N HETATM 50 C42 UNL 1 -5.519 -1.290 1.996 1.00 0.00 C HETATM 51 C43 UNL 1 -6.175 -1.806 0.931 1.00 0.00 C HETATM 52 C44 UNL 1 -5.868 -0.722 3.299 1.00 0.00 C HETATM 53 C45 UNL 1 -7.288 -0.675 3.726 1.00 0.00 C HETATM 54 C46 UNL 1 -8.013 -1.926 3.859 1.00 0.00 C HETATM 55 C47 UNL 1 -9.470 -1.576 4.075 1.00 0.00 C HETATM 56 O4 UNL 1 -9.787 -0.362 4.346 1.00 0.00 O HETATM 57 O5 UNL 1 -10.461 -2.532 3.984 1.00 0.00 O HETATM 58 C48 UNL 1 -4.759 -0.291 3.767 1.00 0.00 C HETATM 59 C49 UNL 1 -4.544 0.405 5.072 1.00 0.00 C HETATM 60 H1 UNL 1 -4.096 7.257 -1.159 1.00 0.00 H HETATM 61 H2 UNL 1 -5.698 6.563 -0.770 1.00 0.00 H HETATM 62 H3 UNL 1 -5.485 4.703 -0.742 1.00 0.00 H HETATM 63 H4 UNL 1 -2.008 5.522 -2.275 1.00 0.00 H HETATM 64 H5 UNL 1 -1.124 4.808 -0.879 1.00 0.00 H HETATM 65 H6 UNL 1 -0.777 4.296 -2.609 1.00 0.00 H HETATM 66 H7 UNL 1 -6.441 2.855 -2.284 1.00 0.00 H HETATM 67 H8 UNL 1 -7.845 -0.417 -4.087 1.00 0.00 H HETATM 68 H9 UNL 1 -7.567 1.260 -3.631 1.00 0.00 H HETATM 69 H10 UNL 1 -9.000 0.439 -2.907 1.00 0.00 H HETATM 70 H11 UNL 1 -9.031 -1.902 -0.838 1.00 0.00 H HETATM 71 H12 UNL 1 -7.715 -3.153 -0.766 1.00 0.00 H HETATM 72 H13 UNL 1 -9.083 -3.672 -2.684 1.00 0.00 H HETATM 73 H14 UNL 1 -9.122 -2.011 -3.240 1.00 0.00 H HETATM 74 H15 UNL 1 -8.095 -2.539 -5.417 1.00 0.00 H HETATM 75 H16 UNL 1 1.145 -0.475 2.653 1.00 0.00 H HETATM 76 H17 UNL 1 -0.088 -1.763 2.916 1.00 0.00 H HETATM 77 H18 UNL 1 1.004 -1.968 1.570 1.00 0.00 H HETATM 78 H19 UNL 1 1.434 0.708 -0.986 1.00 0.00 H HETATM 79 H20 UNL 1 2.362 0.713 0.673 1.00 0.00 H HETATM 80 H21 UNL 1 1.545 -0.755 -2.607 1.00 0.00 H HETATM 81 H22 UNL 1 1.110 -2.213 -1.718 1.00 0.00 H HETATM 82 H23 UNL 1 3.370 -2.236 -2.349 1.00 0.00 H HETATM 83 H24 UNL 1 3.100 -2.468 -0.614 1.00 0.00 H HETATM 84 H25 UNL 1 4.398 0.125 -1.707 1.00 0.00 H HETATM 85 H26 UNL 1 3.591 -2.072 1.279 1.00 0.00 H HETATM 86 H27 UNL 1 5.091 -2.880 0.645 1.00 0.00 H HETATM 87 H28 UNL 1 5.166 -1.644 1.979 1.00 0.00 H HETATM 88 H29 UNL 1 5.768 0.582 1.368 1.00 0.00 H HETATM 89 H30 UNL 1 6.047 0.931 -0.413 1.00 0.00 H HETATM 90 H31 UNL 1 7.515 -1.361 -0.206 1.00 0.00 H HETATM 91 H32 UNL 1 7.137 -1.175 1.516 1.00 0.00 H HETATM 92 H33 UNL 1 8.666 0.658 1.810 1.00 0.00 H HETATM 93 H34 UNL 1 8.514 1.394 -2.103 1.00 0.00 H HETATM 94 H35 UNL 1 9.581 -0.054 -2.069 1.00 0.00 H HETATM 95 H36 UNL 1 7.861 -0.139 -1.599 1.00 0.00 H HETATM 96 H37 UNL 1 10.283 2.131 1.024 1.00 0.00 H HETATM 97 H38 UNL 1 9.800 2.830 -0.557 1.00 0.00 H HETATM 98 H39 UNL 1 12.139 2.486 -0.598 1.00 0.00 H HETATM 99 H40 UNL 1 11.598 1.127 -1.564 1.00 0.00 H HETATM 100 H41 UNL 1 12.319 1.118 1.458 1.00 0.00 H HETATM 101 H42 UNL 1 13.612 -0.590 2.110 1.00 0.00 H HETATM 102 H43 UNL 1 13.903 -2.024 0.980 1.00 0.00 H HETATM 103 H44 UNL 1 12.389 -1.945 1.954 1.00 0.00 H HETATM 104 H45 UNL 1 11.643 -0.878 -1.686 1.00 0.00 H HETATM 105 H46 UNL 1 12.074 -2.364 -0.732 1.00 0.00 H HETATM 106 H47 UNL 1 13.417 -1.483 -1.453 1.00 0.00 H HETATM 107 H48 UNL 1 -0.587 1.262 -2.400 1.00 0.00 H HETATM 108 H49 UNL 1 -1.687 -0.083 3.583 1.00 0.00 H HETATM 109 H50 UNL 1 -6.688 -2.673 1.143 1.00 0.00 H HETATM 110 H51 UNL 1 -7.867 0.114 3.071 1.00 0.00 H HETATM 111 H52 UNL 1 -7.304 -0.096 4.710 1.00 0.00 H HETATM 112 H53 UNL 1 -7.690 -2.381 4.866 1.00 0.00 H HETATM 113 H54 UNL 1 -7.823 -2.712 3.139 1.00 0.00 H HETATM 114 H55 UNL 1 -10.693 -2.753 3.004 1.00 0.00 H HETATM 115 H56 UNL 1 -5.159 -0.011 5.862 1.00 0.00 H HETATM 116 H57 UNL 1 -4.669 1.523 4.982 1.00 0.00 H HETATM 117 H58 UNL 1 -3.465 0.298 5.364 1.00 0.00 H CONECT 1 2 2 60 61 CONECT 2 3 62 CONECT 3 4 4 8 CONECT 4 5 6 CONECT 5 63 64 65 CONECT 6 7 7 46 CONECT 7 8 CONECT 8 9 9 CONECT 9 10 66 CONECT 10 11 11 20 CONECT 11 12 13 CONECT 12 67 68 69 CONECT 13 14 19 19 CONECT 14 15 70 71 CONECT 15 16 72 73 CONECT 16 17 17 18 CONECT 18 74 CONECT 19 20 51 CONECT 20 21 CONECT 21 22 CONECT 22 23 45 CONECT 23 24 47 47 CONECT 24 25 26 26 CONECT 25 75 76 77 CONECT 26 27 45 CONECT 27 28 29 78 CONECT 28 79 CONECT 29 30 80 81 CONECT 30 31 82 83 CONECT 31 32 32 84 CONECT 32 33 34 CONECT 33 85 86 87 CONECT 34 35 88 89 CONECT 35 36 90 91 CONECT 36 37 37 92 CONECT 37 38 39 CONECT 38 93 94 95 CONECT 39 40 96 97 CONECT 40 41 98 99 CONECT 41 42 42 100 CONECT 42 43 44 CONECT 43 101 102 103 CONECT 44 104 105 106 CONECT 45 46 46 CONECT 46 107 CONECT 47 48 108 CONECT 48 49 49 58 CONECT 49 50 CONECT 50 51 51 52 CONECT 51 109 CONECT 52 53 58 58 CONECT 53 54 110 111 CONECT 54 55 112 113 CONECT 55 56 56 57 CONECT 57 114 CONECT 58 59 CONECT 59 115 116 117 END