COMPND HMDB0006901 HETATM 1 C1 UNL 1 -3.834 5.431 4.156 1.00 0.00 C HETATM 2 C2 UNL 1 -2.753 4.881 3.765 1.00 0.00 C HETATM 3 C3 UNL 1 -2.444 3.894 2.747 1.00 0.00 C HETATM 4 C4 UNL 1 -1.248 3.466 2.499 1.00 0.00 C HETATM 5 C5 UNL 1 0.025 3.893 3.197 1.00 0.00 C HETATM 6 C6 UNL 1 -1.306 2.534 1.392 1.00 0.00 C HETATM 7 C7 UNL 1 -0.299 1.761 1.047 1.00 0.00 C HETATM 8 C8 UNL 1 -0.573 0.950 -0.192 1.00 0.00 C HETATM 9 C9 UNL 1 0.555 0.750 -1.009 1.00 0.00 C HETATM 10 C10 UNL 1 1.968 0.690 -0.614 1.00 0.00 C HETATM 11 O1 UNL 1 2.115 0.240 0.703 1.00 0.00 O HETATM 12 C11 UNL 1 2.872 -0.059 -1.466 1.00 0.00 C HETATM 13 C12 UNL 1 2.645 -1.568 -1.564 1.00 0.00 C HETATM 14 C13 UNL 1 2.852 -2.152 -0.177 1.00 0.00 C HETATM 15 C14 UNL 1 4.005 -2.758 0.038 1.00 0.00 C HETATM 16 C15 UNL 1 4.997 -2.837 -1.061 1.00 0.00 C HETATM 17 C16 UNL 1 4.294 -3.406 1.345 1.00 0.00 C HETATM 18 C17 UNL 1 5.393 -2.642 2.101 1.00 0.00 C HETATM 19 C18 UNL 1 6.622 -2.448 1.339 1.00 0.00 C HETATM 20 C19 UNL 1 6.990 -1.222 0.912 1.00 0.00 C HETATM 21 C20 UNL 1 6.090 -0.090 1.256 1.00 0.00 C HETATM 22 C21 UNL 1 8.191 -0.908 0.133 1.00 0.00 C HETATM 23 C22 UNL 1 9.113 -2.044 -0.132 1.00 0.00 C HETATM 24 C23 UNL 1 10.176 -1.507 -1.053 1.00 0.00 C HETATM 25 C24 UNL 1 11.420 -1.321 -0.704 1.00 0.00 C HETATM 26 C25 UNL 1 12.333 -0.778 -1.796 1.00 0.00 C HETATM 27 C26 UNL 1 11.985 -1.539 0.654 1.00 0.00 C HETATM 28 C27 UNL 1 0.046 0.753 -2.251 1.00 0.00 C HETATM 29 C28 UNL 1 0.818 0.637 -3.539 1.00 0.00 C HETATM 30 C29 UNL 1 -1.355 0.935 -2.133 1.00 0.00 C HETATM 31 N1 UNL 1 -1.723 1.045 -0.819 1.00 0.00 N HETATM 32 FE1 UNL 1 -3.305 1.340 -0.223 1.00 0.00 FE HETATM 33 N2 UNL 1 -4.826 1.227 0.545 1.00 0.00 N HETATM 34 C30 UNL 1 -5.341 2.095 1.462 1.00 0.00 C HETATM 35 C31 UNL 1 -6.635 1.744 1.856 1.00 0.00 C HETATM 36 C32 UNL 1 -7.504 2.448 2.859 1.00 0.00 C HETATM 37 C33 UNL 1 -6.965 0.634 1.178 1.00 0.00 C HETATM 38 C34 UNL 1 -8.271 -0.104 1.299 1.00 0.00 C HETATM 39 C35 UNL 1 -8.390 -0.890 2.556 1.00 0.00 C HETATM 40 C36 UNL 1 -7.334 -1.940 2.705 1.00 0.00 C HETATM 41 O2 UNL 1 -7.458 -3.102 2.246 1.00 0.00 O HETATM 42 O3 UNL 1 -6.183 -1.575 3.387 1.00 0.00 O HETATM 43 C37 UNL 1 -5.856 0.379 0.405 1.00 0.00 C HETATM 44 C38 UNL 1 -6.056 -0.369 -0.707 1.00 0.00 C HETATM 45 C39 UNL 1 -5.043 -0.161 -1.709 1.00 0.00 C HETATM 46 N3 UNL 1 -3.968 0.588 -1.644 1.00 0.00 N1+ HETATM 47 C40 UNL 1 -3.505 0.565 -2.975 1.00 0.00 C HETATM 48 C41 UNL 1 -2.199 0.729 -3.264 1.00 0.00 C HETATM 49 C42 UNL 1 -4.391 -0.194 -3.847 1.00 0.00 C HETATM 50 C43 UNL 1 -4.216 -0.411 -5.338 1.00 0.00 C HETATM 51 O4 UNL 1 -5.034 -0.897 -6.023 1.00 0.00 O HETATM 52 C44 UNL 1 -5.302 -0.634 -3.100 1.00 0.00 C HETATM 53 C45 UNL 1 -6.422 -1.554 -3.506 1.00 0.00 C HETATM 54 C46 UNL 1 -7.726 -0.855 -3.602 1.00 0.00 C HETATM 55 C47 UNL 1 -8.797 -1.788 -3.988 1.00 0.00 C HETATM 56 O5 UNL 1 -8.622 -3.021 -4.131 1.00 0.00 O HETATM 57 O6 UNL 1 -10.068 -1.272 -4.205 1.00 0.00 O HETATM 58 C48 UNL 1 -4.718 3.062 2.084 1.00 0.00 C HETATM 59 C49 UNL 1 -3.292 3.178 1.775 1.00 0.00 C HETATM 60 N4 UNL 1 -2.691 2.392 0.950 1.00 0.00 N1+ HETATM 61 H1 UNL 1 -4.835 5.314 3.835 1.00 0.00 H HETATM 62 H2 UNL 1 -3.784 6.181 5.007 1.00 0.00 H HETATM 63 H3 UNL 1 -1.825 5.228 4.316 1.00 0.00 H HETATM 64 H4 UNL 1 0.309 4.905 2.846 1.00 0.00 H HETATM 65 H5 UNL 1 0.835 3.164 3.088 1.00 0.00 H HETATM 66 H6 UNL 1 -0.260 3.947 4.259 1.00 0.00 H HETATM 67 H7 UNL 1 0.611 1.690 1.611 1.00 0.00 H HETATM 68 H8 UNL 1 2.309 1.774 -0.600 1.00 0.00 H HETATM 69 H9 UNL 1 2.867 0.702 1.152 1.00 0.00 H HETATM 70 H10 UNL 1 3.117 0.386 -2.451 1.00 0.00 H HETATM 71 H11 UNL 1 3.897 -0.014 -0.934 1.00 0.00 H HETATM 72 H12 UNL 1 3.284 -2.061 -2.277 1.00 0.00 H HETATM 73 H13 UNL 1 1.590 -1.708 -1.842 1.00 0.00 H HETATM 74 H14 UNL 1 2.086 -2.067 0.569 1.00 0.00 H HETATM 75 H15 UNL 1 4.543 -3.528 -1.854 1.00 0.00 H HETATM 76 H16 UNL 1 5.916 -3.364 -0.773 1.00 0.00 H HETATM 77 H17 UNL 1 5.162 -1.895 -1.587 1.00 0.00 H HETATM 78 H18 UNL 1 4.725 -4.426 1.209 1.00 0.00 H HETATM 79 H19 UNL 1 3.367 -3.489 1.941 1.00 0.00 H HETATM 80 H20 UNL 1 5.020 -1.714 2.564 1.00 0.00 H HETATM 81 H21 UNL 1 5.690 -3.284 3.004 1.00 0.00 H HETATM 82 H22 UNL 1 7.282 -3.269 1.106 1.00 0.00 H HETATM 83 H23 UNL 1 6.276 0.230 2.307 1.00 0.00 H HETATM 84 H24 UNL 1 6.322 0.818 0.636 1.00 0.00 H HETATM 85 H25 UNL 1 5.049 -0.362 1.119 1.00 0.00 H HETATM 86 H26 UNL 1 8.797 -0.068 0.589 1.00 0.00 H HETATM 87 H27 UNL 1 7.832 -0.457 -0.865 1.00 0.00 H HETATM 88 H28 UNL 1 8.571 -2.822 -0.691 1.00 0.00 H HETATM 89 H29 UNL 1 9.583 -2.371 0.791 1.00 0.00 H HETATM 90 H30 UNL 1 9.836 -1.261 -2.067 1.00 0.00 H HETATM 91 H31 UNL 1 12.052 0.268 -1.941 1.00 0.00 H HETATM 92 H32 UNL 1 13.381 -0.986 -1.572 1.00 0.00 H HETATM 93 H33 UNL 1 12.089 -1.332 -2.744 1.00 0.00 H HETATM 94 H34 UNL 1 11.599 -0.706 1.293 1.00 0.00 H HETATM 95 H35 UNL 1 13.098 -1.407 0.576 1.00 0.00 H HETATM 96 H36 UNL 1 11.724 -2.537 0.993 1.00 0.00 H HETATM 97 H37 UNL 1 1.490 1.524 -3.682 1.00 0.00 H HETATM 98 H38 UNL 1 0.093 0.753 -4.407 1.00 0.00 H HETATM 99 H39 UNL 1 1.268 -0.331 -3.697 1.00 0.00 H HETATM 100 H40 UNL 1 -7.182 3.485 3.034 1.00 0.00 H HETATM 101 H41 UNL 1 -7.494 1.915 3.826 1.00 0.00 H HETATM 102 H42 UNL 1 -8.530 2.506 2.397 1.00 0.00 H HETATM 103 H43 UNL 1 -8.411 -0.748 0.421 1.00 0.00 H HETATM 104 H44 UNL 1 -9.063 0.694 1.305 1.00 0.00 H HETATM 105 H45 UNL 1 -9.385 -1.383 2.532 1.00 0.00 H HETATM 106 H46 UNL 1 -8.397 -0.280 3.480 1.00 0.00 H HETATM 107 H47 UNL 1 -6.281 -0.961 4.176 1.00 0.00 H HETATM 108 H48 UNL 1 -6.867 -1.067 -0.791 1.00 0.00 H HETATM 109 H49 UNL 1 -1.864 0.726 -4.310 1.00 0.00 H HETATM 110 H50 UNL 1 -3.198 -0.050 -5.605 1.00 0.00 H HETATM 111 H51 UNL 1 -6.082 -2.099 -4.372 1.00 0.00 H HETATM 112 H52 UNL 1 -6.538 -2.349 -2.695 1.00 0.00 H HETATM 113 H53 UNL 1 -7.685 0.030 -4.289 1.00 0.00 H HETATM 114 H54 UNL 1 -8.058 -0.388 -2.625 1.00 0.00 H HETATM 115 H55 UNL 1 -10.546 -1.375 -5.106 1.00 0.00 H HETATM 116 H56 UNL 1 -5.234 3.728 2.757 1.00 0.00 H CONECT 1 2 2 61 62 CONECT 2 3 63 CONECT 3 4 4 59 CONECT 4 5 6 CONECT 5 64 65 66 CONECT 6 7 7 60 CONECT 7 8 67 CONECT 8 9 9 31 CONECT 9 10 28 CONECT 10 11 12 68 CONECT 11 69 CONECT 12 13 70 71 CONECT 13 14 72 73 CONECT 14 15 15 74 CONECT 15 16 17 CONECT 16 75 76 77 CONECT 17 18 78 79 CONECT 18 19 80 81 CONECT 19 20 20 82 CONECT 20 21 22 CONECT 21 83 84 85 CONECT 22 23 86 87 CONECT 23 24 88 89 CONECT 24 25 25 90 CONECT 25 26 27 CONECT 26 91 92 93 CONECT 27 94 95 96 CONECT 28 29 30 30 CONECT 29 97 98 99 CONECT 30 31 48 CONECT 31 32 CONECT 32 33 46 60 CONECT 33 34 43 CONECT 34 35 58 58 CONECT 35 36 37 37 CONECT 36 100 101 102 CONECT 37 38 43 CONECT 38 39 103 104 CONECT 39 40 105 106 CONECT 40 41 41 42 CONECT 42 107 CONECT 43 44 44 CONECT 44 45 108 CONECT 45 46 46 52 CONECT 46 47 CONECT 47 48 48 49 CONECT 48 109 CONECT 49 50 52 52 CONECT 50 51 51 110 CONECT 52 53 CONECT 53 54 111 112 CONECT 54 55 113 114 CONECT 55 56 56 57 CONECT 57 115 CONECT 58 59 116 CONECT 59 60 60 END