COMPND HMDB0015488 HETATM 1 O1 UNL 1 -2.127 0.557 1.031 1.00 0.00 O HETATM 2 C1 UNL 1 -1.390 -0.021 0.172 1.00 0.00 C HETATM 3 O2 UNL 1 -0.001 0.078 0.373 1.00 0.00 O HETATM 4 C2 UNL 1 0.462 0.699 1.547 1.00 0.00 C HETATM 5 C3 UNL 1 1.618 1.633 1.475 1.00 0.00 C HETATM 6 N1 UNL 1 2.799 1.154 0.900 1.00 0.00 N HETATM 7 C4 UNL 1 3.941 1.981 1.104 1.00 0.00 C HETATM 8 C5 UNL 1 5.058 1.081 1.649 1.00 0.00 C HETATM 9 N2 UNL 1 5.367 0.187 0.522 1.00 0.00 N HETATM 10 C6 UNL 1 6.623 0.166 -0.061 1.00 0.00 C HETATM 11 C7 UNL 1 6.791 0.662 -1.336 1.00 0.00 C HETATM 12 C8 UNL 1 8.011 0.588 -1.984 1.00 0.00 C HETATM 13 C9 UNL 1 9.102 0.016 -1.372 1.00 0.00 C HETATM 14 C10 UNL 1 8.945 -0.487 -0.079 1.00 0.00 C HETATM 15 C11 UNL 1 10.139 -1.093 0.580 1.00 0.00 C HETATM 16 F1 UNL 1 11.291 -0.366 0.351 1.00 0.00 F HETATM 17 F2 UNL 1 9.958 -1.113 1.937 1.00 0.00 F HETATM 18 F3 UNL 1 10.345 -2.373 0.140 1.00 0.00 F HETATM 19 C12 UNL 1 7.743 -0.405 0.539 1.00 0.00 C HETATM 20 C13 UNL 1 4.255 -0.629 0.091 1.00 0.00 C HETATM 21 C14 UNL 1 2.992 -0.235 0.838 1.00 0.00 C HETATM 22 C15 UNL 1 -1.907 -0.764 -0.957 1.00 0.00 C HETATM 23 C16 UNL 1 -1.071 -1.566 -1.729 1.00 0.00 C HETATM 24 C17 UNL 1 -1.581 -2.445 -2.673 1.00 0.00 C HETATM 25 C18 UNL 1 -2.958 -2.540 -2.857 1.00 0.00 C HETATM 26 C19 UNL 1 -3.763 -1.748 -2.099 1.00 0.00 C HETATM 27 C20 UNL 1 -3.283 -0.865 -1.160 1.00 0.00 C HETATM 28 N3 UNL 1 -4.165 0.123 -0.573 1.00 0.00 N HETATM 29 C21 UNL 1 -5.287 -0.448 0.113 1.00 0.00 C HETATM 30 C22 UNL 1 -4.921 -1.443 1.008 1.00 0.00 C HETATM 31 C23 UNL 1 -5.933 -1.924 1.855 1.00 0.00 C HETATM 32 N4 UNL 1 -7.192 -1.371 1.727 1.00 0.00 N HETATM 33 C24 UNL 1 -7.490 -0.422 0.851 1.00 0.00 C HETATM 34 C25 UNL 1 -8.800 0.047 0.728 1.00 0.00 C HETATM 35 C26 UNL 1 -9.152 0.998 -0.230 1.00 0.00 C HETATM 36 C27 UNL 1 -10.561 1.400 -0.283 1.00 0.00 C HETATM 37 F4 UNL 1 -11.307 0.195 -0.157 1.00 0.00 F HETATM 38 F5 UNL 1 -10.863 2.253 0.734 1.00 0.00 F HETATM 39 F6 UNL 1 -10.877 1.975 -1.503 1.00 0.00 F HETATM 40 C28 UNL 1 -8.179 1.487 -1.076 1.00 0.00 C HETATM 41 C29 UNL 1 -6.881 1.034 -0.961 1.00 0.00 C HETATM 42 C30 UNL 1 -6.542 0.082 -0.008 1.00 0.00 C HETATM 43 H1 UNL 1 0.868 -0.236 2.154 1.00 0.00 H HETATM 44 H2 UNL 1 -0.381 1.037 2.215 1.00 0.00 H HETATM 45 H3 UNL 1 1.279 2.572 0.916 1.00 0.00 H HETATM 46 H4 UNL 1 1.845 2.011 2.555 1.00 0.00 H HETATM 47 H5 UNL 1 3.757 2.731 1.918 1.00 0.00 H HETATM 48 H6 UNL 1 4.303 2.497 0.224 1.00 0.00 H HETATM 49 H7 UNL 1 5.903 1.746 1.909 1.00 0.00 H HETATM 50 H8 UNL 1 4.678 0.439 2.461 1.00 0.00 H HETATM 51 H9 UNL 1 5.976 1.133 -1.907 1.00 0.00 H HETATM 52 H10 UNL 1 8.095 0.986 -3.008 1.00 0.00 H HETATM 53 H11 UNL 1 10.051 -0.050 -1.866 1.00 0.00 H HETATM 54 H12 UNL 1 7.632 -0.798 1.544 1.00 0.00 H HETATM 55 H13 UNL 1 4.441 -1.704 0.272 1.00 0.00 H HETATM 56 H14 UNL 1 4.104 -0.549 -1.019 1.00 0.00 H HETATM 57 H15 UNL 1 2.114 -0.701 0.261 1.00 0.00 H HETATM 58 H16 UNL 1 2.999 -0.735 1.809 1.00 0.00 H HETATM 59 H17 UNL 1 0.017 -1.463 -1.584 1.00 0.00 H HETATM 60 H18 UNL 1 -0.911 -3.037 -3.248 1.00 0.00 H HETATM 61 H19 UNL 1 -3.332 -3.246 -3.569 1.00 0.00 H HETATM 62 H20 UNL 1 -4.872 -1.768 -2.208 1.00 0.00 H HETATM 63 H21 UNL 1 -3.981 1.122 -0.652 1.00 0.00 H HETATM 64 H22 UNL 1 -3.920 -1.854 1.123 1.00 0.00 H HETATM 65 H23 UNL 1 -5.719 -2.674 2.577 1.00 0.00 H HETATM 66 H24 UNL 1 -9.521 -0.385 1.392 1.00 0.00 H HETATM 67 H25 UNL 1 -8.514 2.208 -1.801 1.00 0.00 H HETATM 68 H26 UNL 1 -6.121 1.405 -1.635 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 22 CONECT 3 4 CONECT 4 5 43 44 CONECT 5 6 45 46 CONECT 6 7 21 CONECT 7 8 47 48 CONECT 8 9 49 50 CONECT 9 10 20 CONECT 10 11 11 19 CONECT 11 12 51 CONECT 12 13 13 52 CONECT 13 14 53 CONECT 14 15 19 19 CONECT 15 16 17 18 CONECT 19 54 CONECT 20 21 55 56 CONECT 21 57 58 CONECT 22 23 23 27 CONECT 23 24 59 CONECT 24 25 25 60 CONECT 25 26 61 CONECT 26 27 27 62 CONECT 27 28 CONECT 28 29 63 CONECT 29 30 30 42 CONECT 30 31 64 CONECT 31 32 32 65 CONECT 32 33 CONECT 33 34 34 42 CONECT 34 35 66 CONECT 35 36 40 40 CONECT 36 37 38 39 CONECT 40 41 67 CONECT 41 42 42 68 END