COMPND HMDB0015379 HETATM 1 C1 UNL 1 0.399 -2.293 -0.713 1.00 0.00 C HETATM 2 C2 UNL 1 -0.996 -1.858 -0.864 1.00 0.00 C HETATM 3 O1 UNL 1 -1.747 -2.506 -1.629 1.00 0.00 O HETATM 4 N1 UNL 1 -1.555 -0.711 -0.186 1.00 0.00 N HETATM 5 C3 UNL 1 -0.791 -0.110 0.883 1.00 0.00 C HETATM 6 C4 UNL 1 -1.019 -0.523 2.249 1.00 0.00 C HETATM 7 O2 UNL 1 -2.279 -0.154 2.741 1.00 0.00 O HETATM 8 C5 UNL 1 -0.010 -0.643 3.330 1.00 0.00 C HETATM 9 N2 UNL 1 1.298 -1.037 2.964 1.00 0.00 N HETATM 10 C6 UNL 1 1.385 -2.513 2.822 1.00 0.00 C HETATM 11 C7 UNL 1 0.593 -3.449 3.587 1.00 0.00 C HETATM 12 O3 UNL 1 2.201 -2.928 1.979 1.00 0.00 O HETATM 13 C8 UNL 1 2.459 -0.336 2.676 1.00 0.00 C HETATM 14 C9 UNL 1 3.674 -1.029 2.555 1.00 0.00 C HETATM 15 I1 UNL 1 3.894 -2.834 3.656 1.00 0.00 I HETATM 16 C10 UNL 1 4.833 -0.464 2.099 1.00 0.00 C HETATM 17 C11 UNL 1 5.990 -1.312 1.735 1.00 0.00 C HETATM 18 O4 UNL 1 7.134 -0.889 1.897 1.00 0.00 O HETATM 19 N3 UNL 1 5.759 -2.608 1.181 1.00 0.00 N HETATM 20 C12 UNL 1 6.843 -3.456 0.773 1.00 0.00 C HETATM 21 C13 UNL 1 6.425 -4.749 0.164 1.00 0.00 C HETATM 22 O5 UNL 1 5.581 -4.602 -0.933 1.00 0.00 O HETATM 23 C14 UNL 1 5.971 -5.815 1.085 1.00 0.00 C HETATM 24 O6 UNL 1 4.700 -5.552 1.550 1.00 0.00 O HETATM 25 C15 UNL 1 4.896 0.860 1.740 1.00 0.00 C HETATM 26 I2 UNL 1 6.696 1.652 0.988 1.00 0.00 I HETATM 27 C16 UNL 1 3.746 1.598 1.855 1.00 0.00 C HETATM 28 C17 UNL 1 3.726 3.011 1.602 1.00 0.00 C HETATM 29 O7 UNL 1 2.753 3.514 0.938 1.00 0.00 O HETATM 30 N4 UNL 1 4.728 3.884 2.062 1.00 0.00 N HETATM 31 C18 UNL 1 4.656 5.296 1.782 1.00 0.00 C HETATM 32 C19 UNL 1 5.779 6.058 2.425 1.00 0.00 C HETATM 33 O8 UNL 1 5.530 7.424 2.098 1.00 0.00 O HETATM 34 C20 UNL 1 7.133 5.694 1.816 1.00 0.00 C HETATM 35 O9 UNL 1 8.132 6.527 2.348 1.00 0.00 O HETATM 36 C21 UNL 1 2.554 0.990 2.321 1.00 0.00 C HETATM 37 I3 UNL 1 0.952 2.274 2.734 1.00 0.00 I HETATM 38 C22 UNL 1 -2.817 -0.286 -0.662 1.00 0.00 C HETATM 39 C23 UNL 1 -3.993 -0.880 -0.406 1.00 0.00 C HETATM 40 I4 UNL 1 -4.013 -2.627 0.795 1.00 0.00 I HETATM 41 C24 UNL 1 -5.257 -0.449 -0.917 1.00 0.00 C HETATM 42 C25 UNL 1 -6.421 -1.206 -0.585 1.00 0.00 C HETATM 43 O10 UNL 1 -6.208 -2.395 -0.113 1.00 0.00 O HETATM 44 N5 UNL 1 -7.748 -0.839 -0.694 1.00 0.00 N HETATM 45 C26 UNL 1 -8.833 -1.767 -0.314 1.00 0.00 C HETATM 46 C27 UNL 1 -8.719 -2.984 -1.198 1.00 0.00 C HETATM 47 O11 UNL 1 -8.816 -2.572 -2.553 1.00 0.00 O HETATM 48 C28 UNL 1 -9.880 -3.937 -0.921 1.00 0.00 C HETATM 49 O12 UNL 1 -9.864 -4.421 0.362 1.00 0.00 O HETATM 50 C29 UNL 1 -5.156 0.649 -1.712 1.00 0.00 C HETATM 51 I5 UNL 1 -6.890 1.364 -2.696 1.00 0.00 I HETATM 52 C30 UNL 1 -3.978 1.340 -2.041 1.00 0.00 C HETATM 53 C31 UNL 1 -4.070 2.520 -2.877 1.00 0.00 C HETATM 54 O13 UNL 1 -5.064 3.258 -2.788 1.00 0.00 O HETATM 55 N6 UNL 1 -3.054 2.845 -3.804 1.00 0.00 N HETATM 56 C32 UNL 1 -3.227 4.057 -4.619 1.00 0.00 C HETATM 57 C33 UNL 1 -2.016 4.246 -5.531 1.00 0.00 C HETATM 58 O14 UNL 1 -0.917 4.360 -4.677 1.00 0.00 O HETATM 59 C34 UNL 1 -1.796 3.061 -6.425 1.00 0.00 C HETATM 60 O15 UNL 1 -2.844 2.833 -7.306 1.00 0.00 O HETATM 61 C35 UNL 1 -2.820 0.836 -1.491 1.00 0.00 C HETATM 62 I6 UNL 1 -0.983 1.784 -1.860 1.00 0.00 I HETATM 63 H1 UNL 1 1.017 -2.054 -1.625 1.00 0.00 H HETATM 64 H2 UNL 1 0.941 -1.787 0.106 1.00 0.00 H HETATM 65 H3 UNL 1 0.468 -3.366 -0.585 1.00 0.00 H HETATM 66 H4 UNL 1 0.265 -0.043 0.551 1.00 0.00 H HETATM 67 H5 UNL 1 -1.107 1.009 0.784 1.00 0.00 H HETATM 68 H6 UNL 1 -1.266 -1.703 2.086 1.00 0.00 H HETATM 69 H7 UNL 1 -2.195 0.027 3.731 1.00 0.00 H HETATM 70 H8 UNL 1 -0.006 0.242 3.989 1.00 0.00 H HETATM 71 H9 UNL 1 -0.405 -1.438 4.070 1.00 0.00 H HETATM 72 H10 UNL 1 1.078 -4.445 3.713 1.00 0.00 H HETATM 73 H11 UNL 1 -0.349 -3.650 2.997 1.00 0.00 H HETATM 74 H12 UNL 1 0.304 -3.121 4.588 1.00 0.00 H HETATM 75 H13 UNL 1 4.779 -2.912 1.062 1.00 0.00 H HETATM 76 H14 UNL 1 7.435 -3.691 1.688 1.00 0.00 H HETATM 77 H15 UNL 1 7.571 -2.908 0.106 1.00 0.00 H HETATM 78 H16 UNL 1 7.422 -5.173 -0.296 1.00 0.00 H HETATM 79 H17 UNL 1 5.006 -5.365 -1.136 1.00 0.00 H HETATM 80 H18 UNL 1 6.003 -6.818 0.573 1.00 0.00 H HETATM 81 H19 UNL 1 6.630 -5.868 1.996 1.00 0.00 H HETATM 82 H20 UNL 1 4.065 -5.191 0.885 1.00 0.00 H HETATM 83 H21 UNL 1 5.543 3.514 2.632 1.00 0.00 H HETATM 84 H22 UNL 1 3.700 5.756 2.037 1.00 0.00 H HETATM 85 H23 UNL 1 4.854 5.396 0.661 1.00 0.00 H HETATM 86 H24 UNL 1 5.759 5.957 3.507 1.00 0.00 H HETATM 87 H25 UNL 1 6.382 7.948 2.088 1.00 0.00 H HETATM 88 H26 UNL 1 7.069 5.886 0.729 1.00 0.00 H HETATM 89 H27 UNL 1 7.340 4.644 2.072 1.00 0.00 H HETATM 90 H28 UNL 1 8.664 6.923 1.601 1.00 0.00 H HETATM 91 H29 UNL 1 -8.134 0.086 -1.018 1.00 0.00 H HETATM 92 H30 UNL 1 -9.818 -1.281 -0.393 1.00 0.00 H HETATM 93 H31 UNL 1 -8.668 -2.024 0.774 1.00 0.00 H HETATM 94 H32 UNL 1 -7.801 -3.563 -1.105 1.00 0.00 H HETATM 95 H33 UNL 1 -9.763 -2.686 -2.804 1.00 0.00 H HETATM 96 H34 UNL 1 -10.853 -3.384 -1.032 1.00 0.00 H HETATM 97 H35 UNL 1 -9.821 -4.770 -1.639 1.00 0.00 H HETATM 98 H36 UNL 1 -10.402 -3.864 0.983 1.00 0.00 H HETATM 99 H37 UNL 1 -2.206 2.301 -4.002 1.00 0.00 H HETATM 100 H38 UNL 1 -4.120 4.021 -5.243 1.00 0.00 H HETATM 101 H39 UNL 1 -3.277 4.876 -3.903 1.00 0.00 H HETATM 102 H40 UNL 1 -2.132 5.158 -6.165 1.00 0.00 H HETATM 103 H41 UNL 1 -1.224 4.905 -3.887 1.00 0.00 H HETATM 104 H42 UNL 1 -1.586 2.128 -5.873 1.00 0.00 H HETATM 105 H43 UNL 1 -0.884 3.270 -7.043 1.00 0.00 H HETATM 106 H44 UNL 1 -2.922 1.857 -7.540 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 3 4 CONECT 4 5 38 CONECT 5 6 66 67 CONECT 6 7 8 68 CONECT 7 69 CONECT 8 9 70 71 CONECT 9 10 13 CONECT 10 11 12 12 CONECT 11 72 73 74 CONECT 13 14 14 36 CONECT 14 15 16 CONECT 16 17 25 25 CONECT 17 18 18 19 CONECT 19 20 75 CONECT 20 21 76 77 CONECT 21 22 23 78 CONECT 22 79 CONECT 23 24 80 81 CONECT 24 82 CONECT 25 26 27 CONECT 27 28 36 36 CONECT 28 29 29 30 CONECT 30 31 83 CONECT 31 32 84 85 CONECT 32 33 34 86 CONECT 33 87 CONECT 34 35 88 89 CONECT 35 90 CONECT 36 37 CONECT 38 39 39 61 CONECT 39 40 41 CONECT 41 42 50 50 CONECT 42 43 43 44 CONECT 44 45 91 CONECT 45 46 92 93 CONECT 46 47 48 94 CONECT 47 95 CONECT 48 49 96 97 CONECT 49 98 CONECT 50 51 52 CONECT 52 53 61 61 CONECT 53 54 54 55 CONECT 55 56 99 CONECT 56 57 100 101 CONECT 57 58 59 102 CONECT 58 103 CONECT 59 60 104 105 CONECT 60 106 CONECT 61 62 END