COMPND HMDB0015597 HETATM 1 C1 UNL 1 -3.688 4.078 0.610 1.00 0.00 C HETATM 2 C2 UNL 1 -4.327 2.868 1.241 1.00 0.00 C HETATM 3 C3 UNL 1 -4.441 1.745 0.551 1.00 0.00 C HETATM 4 C4 UNL 1 -5.077 0.510 1.155 1.00 0.00 C HETATM 5 N1 UNL 1 -5.955 -0.171 0.214 1.00 0.00 N HETATM 6 C5 UNL 1 -6.493 -1.425 0.734 1.00 0.00 C HETATM 7 C6 UNL 1 -5.477 -0.293 -1.144 1.00 0.00 C HETATM 8 C7 UNL 1 -4.432 -1.315 -1.438 1.00 0.00 C HETATM 9 C8 UNL 1 -3.529 -1.836 -0.364 1.00 0.00 C HETATM 10 C9 UNL 1 -2.615 -1.208 0.430 1.00 0.00 C HETATM 11 N2 UNL 1 -1.998 -2.116 1.252 1.00 0.00 N HETATM 12 C10 UNL 1 -2.482 -3.367 1.019 1.00 0.00 C HETATM 13 C11 UNL 1 -2.164 -4.612 1.560 1.00 0.00 C HETATM 14 C12 UNL 1 -2.889 -5.697 1.099 1.00 0.00 C HETATM 15 C13 UNL 1 -3.882 -5.570 0.141 1.00 0.00 C HETATM 16 C14 UNL 1 -4.200 -4.358 -0.422 1.00 0.00 C HETATM 17 C15 UNL 1 -3.477 -3.248 0.023 1.00 0.00 C HETATM 18 C16 UNL 1 -2.307 0.276 0.417 1.00 0.00 C HETATM 19 C17 UNL 1 -0.816 0.450 0.655 1.00 0.00 C HETATM 20 C18 UNL 1 0.073 -0.100 -0.251 1.00 0.00 C HETATM 21 C19 UNL 1 1.431 0.082 0.005 1.00 0.00 C HETATM 22 N3 UNL 1 2.554 -0.307 -0.652 1.00 0.00 N HETATM 23 C20 UNL 1 3.692 0.107 0.042 1.00 0.00 C HETATM 24 C21 UNL 1 3.325 0.796 1.108 1.00 0.00 C HETATM 25 C22 UNL 1 1.859 0.797 1.145 1.00 0.00 C HETATM 26 C23 UNL 1 0.952 1.351 2.052 1.00 0.00 C HETATM 27 C24 UNL 1 -0.395 1.157 1.775 1.00 0.00 C HETATM 28 O1 UNL 1 -1.326 1.672 2.622 1.00 0.00 O HETATM 29 C25 UNL 1 -0.842 2.390 3.759 1.00 0.00 C HETATM 30 C26 UNL 1 4.134 1.509 2.174 1.00 0.00 C HETATM 31 C27 UNL 1 5.378 2.111 1.566 1.00 0.00 C HETATM 32 N4 UNL 1 6.300 1.133 1.058 1.00 0.00 N HETATM 33 C28 UNL 1 6.526 -0.028 1.923 1.00 0.00 C HETATM 34 C29 UNL 1 6.757 -1.262 1.036 1.00 0.00 C HETATM 35 C30 UNL 1 7.893 -0.955 0.053 1.00 0.00 C HETATM 36 C31 UNL 1 7.454 0.193 -0.865 1.00 0.00 C HETATM 37 C32 UNL 1 8.523 1.289 -0.869 1.00 0.00 C HETATM 38 C33 UNL 1 9.809 0.745 -1.492 1.00 0.00 C HETATM 39 C34 UNL 1 6.131 0.760 -0.323 1.00 0.00 C HETATM 40 C35 UNL 1 5.043 -0.283 -0.494 1.00 0.00 C HETATM 41 C36 UNL 1 4.896 -0.599 -1.960 1.00 0.00 C HETATM 42 O2 UNL 1 5.013 -1.737 -2.348 1.00 0.00 O HETATM 43 O3 UNL 1 4.636 0.385 -2.836 1.00 0.00 O HETATM 44 C37 UNL 1 4.507 0.008 -4.232 1.00 0.00 C HETATM 45 C38 UNL 1 5.479 -1.560 0.248 1.00 0.00 C HETATM 46 C39 UNL 1 -2.648 0.903 -0.909 1.00 0.00 C HETATM 47 C40 UNL 1 -3.945 1.635 -0.899 1.00 0.00 C HETATM 48 C41 UNL 1 -5.078 1.088 -1.675 1.00 0.00 C HETATM 49 C42 UNL 1 -6.259 2.024 -1.617 1.00 0.00 C HETATM 50 O4 UNL 1 -6.182 3.056 -0.993 1.00 0.00 O HETATM 51 O5 UNL 1 -7.395 1.712 -2.260 1.00 0.00 O HETATM 52 C43 UNL 1 -8.491 2.660 -2.161 1.00 0.00 C HETATM 53 H1 UNL 1 -2.664 3.841 0.324 1.00 0.00 H HETATM 54 H2 UNL 1 -4.255 4.369 -0.275 1.00 0.00 H HETATM 55 H3 UNL 1 -3.684 4.901 1.325 1.00 0.00 H HETATM 56 H4 UNL 1 -4.693 2.918 2.256 1.00 0.00 H HETATM 57 H5 UNL 1 -5.678 0.824 2.024 1.00 0.00 H HETATM 58 H6 UNL 1 -4.316 -0.176 1.521 1.00 0.00 H HETATM 59 H7 UNL 1 -5.714 -2.188 0.720 1.00 0.00 H HETATM 60 H8 UNL 1 -6.837 -1.276 1.757 1.00 0.00 H HETATM 61 H9 UNL 1 -7.329 -1.748 0.113 1.00 0.00 H HETATM 62 H10 UNL 1 -6.364 -0.580 -1.720 1.00 0.00 H HETATM 63 H11 UNL 1 -4.946 -2.202 -1.862 1.00 0.00 H HETATM 64 H12 UNL 1 -3.803 -0.961 -2.266 1.00 0.00 H HETATM 65 H13 UNL 1 -1.319 -1.900 1.910 1.00 0.00 H HETATM 66 H14 UNL 1 -1.387 -4.724 2.301 1.00 0.00 H HETATM 67 H15 UNL 1 -2.673 -6.677 1.498 1.00 0.00 H HETATM 68 H16 UNL 1 -4.423 -6.451 -0.171 1.00 0.00 H HETATM 69 H17 UNL 1 -4.974 -4.269 -1.170 1.00 0.00 H HETATM 70 H18 UNL 1 -2.813 0.755 1.250 1.00 0.00 H HETATM 71 H19 UNL 1 -0.269 -0.646 -1.118 1.00 0.00 H HETATM 72 H20 UNL 1 2.564 -0.803 -1.486 1.00 0.00 H HETATM 73 H21 UNL 1 1.281 1.901 2.921 1.00 0.00 H HETATM 74 H22 UNL 1 -0.224 1.731 4.369 1.00 0.00 H HETATM 75 H23 UNL 1 -0.247 3.240 3.425 1.00 0.00 H HETATM 76 H24 UNL 1 -1.686 2.747 4.349 1.00 0.00 H HETATM 77 H25 UNL 1 4.419 0.796 2.948 1.00 0.00 H HETATM 78 H26 UNL 1 3.530 2.300 2.618 1.00 0.00 H HETATM 79 H27 UNL 1 5.885 2.707 2.325 1.00 0.00 H HETATM 80 H28 UNL 1 5.084 2.770 0.749 1.00 0.00 H HETATM 81 H29 UNL 1 5.653 -0.190 2.554 1.00 0.00 H HETATM 82 H30 UNL 1 7.404 0.144 2.545 1.00 0.00 H HETATM 83 H31 UNL 1 7.022 -2.124 1.647 1.00 0.00 H HETATM 84 H32 UNL 1 8.107 -1.840 -0.546 1.00 0.00 H HETATM 85 H33 UNL 1 8.785 -0.660 0.606 1.00 0.00 H HETATM 86 H34 UNL 1 7.308 -0.181 -1.878 1.00 0.00 H HETATM 87 H35 UNL 1 8.721 1.606 0.155 1.00 0.00 H HETATM 88 H36 UNL 1 8.168 2.140 -1.450 1.00 0.00 H HETATM 89 H37 UNL 1 10.570 1.525 -1.495 1.00 0.00 H HETATM 90 H38 UNL 1 10.163 -0.106 -0.911 1.00 0.00 H HETATM 91 H39 UNL 1 9.611 0.428 -2.516 1.00 0.00 H HETATM 92 H40 UNL 1 5.864 1.652 -0.890 1.00 0.00 H HETATM 93 H41 UNL 1 5.437 -0.449 -4.572 1.00 0.00 H HETATM 94 H42 UNL 1 3.691 -0.706 -4.342 1.00 0.00 H HETATM 95 H43 UNL 1 4.297 0.894 -4.830 1.00 0.00 H HETATM 96 H44 UNL 1 5.672 -2.354 -0.474 1.00 0.00 H HETATM 97 H45 UNL 1 4.691 -1.872 0.934 1.00 0.00 H HETATM 98 H46 UNL 1 -1.847 1.624 -1.168 1.00 0.00 H HETATM 99 H47 UNL 1 -2.637 0.150 -1.702 1.00 0.00 H HETATM 100 H48 UNL 1 -3.751 2.664 -1.266 1.00 0.00 H HETATM 101 H49 UNL 1 -4.774 0.988 -2.727 1.00 0.00 H HETATM 102 H50 UNL 1 -9.346 2.287 -2.724 1.00 0.00 H HETATM 103 H51 UNL 1 -8.771 2.784 -1.115 1.00 0.00 H HETATM 104 H52 UNL 1 -8.178 3.621 -2.570 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 3 56 CONECT 3 4 47 CONECT 4 5 57 58 CONECT 5 6 7 CONECT 6 59 60 61 CONECT 7 8 48 62 CONECT 8 9 63 64 CONECT 9 10 10 17 CONECT 10 11 18 CONECT 11 12 65 CONECT 12 13 13 17 CONECT 13 14 66 CONECT 14 15 15 67 CONECT 15 16 68 CONECT 16 17 17 69 CONECT 18 19 46 70 CONECT 19 20 27 27 CONECT 20 21 21 71 CONECT 21 22 25 CONECT 22 23 72 CONECT 23 24 24 40 CONECT 24 25 30 CONECT 25 26 26 CONECT 26 27 73 CONECT 27 28 CONECT 28 29 CONECT 29 74 75 76 CONECT 30 31 77 78 CONECT 31 32 79 80 CONECT 32 33 39 CONECT 33 34 81 82 CONECT 34 35 45 83 CONECT 35 36 84 85 CONECT 36 37 39 86 CONECT 37 38 87 88 CONECT 38 89 90 91 CONECT 39 40 92 CONECT 40 41 45 CONECT 41 42 42 43 CONECT 43 44 CONECT 44 93 94 95 CONECT 45 96 97 CONECT 46 47 98 99 CONECT 47 48 100 CONECT 48 49 101 CONECT 49 50 50 51 CONECT 51 52 CONECT 52 102 103 104 END