COMPND HMDB0001261 HETATM 1 C1 UNL 1 -2.482 -5.038 -0.009 1.00 0.00 C HETATM 2 C2 UNL 1 -2.500 -3.560 0.324 1.00 0.00 C HETATM 3 C3 UNL 1 -1.602 -2.816 1.073 1.00 0.00 C HETATM 4 N1 UNL 1 -2.035 -1.534 1.134 1.00 0.00 N HETATM 5 C4 UNL 1 -3.183 -1.443 0.433 1.00 0.00 C HETATM 6 C5 UNL 1 -3.505 -2.693 -0.085 1.00 0.00 C HETATM 7 C6 UNL 1 -4.682 -3.121 -0.926 1.00 0.00 C HETATM 8 C7 UNL 1 -5.693 -3.868 -0.090 1.00 0.00 C HETATM 9 C8 UNL 1 -6.815 -4.259 -0.991 1.00 0.00 C HETATM 10 O1 UNL 1 -7.798 -4.914 -0.537 1.00 0.00 O HETATM 11 O2 UNL 1 -6.841 -3.931 -2.340 1.00 0.00 O HETATM 12 C9 UNL 1 -4.010 -0.237 0.113 1.00 0.00 C HETATM 13 C10 UNL 1 -3.257 1.017 -0.295 1.00 0.00 C HETATM 14 N2 UNL 1 -2.130 1.118 -1.015 1.00 0.00 N HETATM 15 C11 UNL 1 -1.771 2.419 -1.053 1.00 0.00 C HETATM 16 C12 UNL 1 -2.699 3.178 -0.346 1.00 0.00 C HETATM 17 C13 UNL 1 -2.723 4.666 -0.121 1.00 0.00 C HETATM 18 C14 UNL 1 -1.831 5.128 0.973 1.00 0.00 C HETATM 19 C15 UNL 1 -1.970 6.610 1.060 1.00 0.00 C HETATM 20 O3 UNL 1 -2.936 7.079 1.678 1.00 0.00 O HETATM 21 O4 UNL 1 -1.050 7.438 0.468 1.00 0.00 O HETATM 22 C16 UNL 1 -3.638 2.301 0.134 1.00 0.00 C HETATM 23 C17 UNL 1 -4.846 2.680 0.961 1.00 0.00 C HETATM 24 C18 UNL 1 -0.517 2.990 -1.709 1.00 0.00 C HETATM 25 C19 UNL 1 0.781 2.456 -1.124 1.00 0.00 C HETATM 26 N3 UNL 1 1.186 1.175 -1.056 1.00 0.00 N HETATM 27 C20 UNL 1 2.351 1.117 -0.407 1.00 0.00 C HETATM 28 C21 UNL 1 2.728 2.425 -0.043 1.00 0.00 C HETATM 29 C22 UNL 1 3.975 2.863 0.681 1.00 0.00 C HETATM 30 C23 UNL 1 5.092 2.855 -0.352 1.00 0.00 C HETATM 31 C24 UNL 1 6.385 3.258 0.233 1.00 0.00 C HETATM 32 O5 UNL 1 6.463 3.524 1.444 1.00 0.00 O HETATM 33 O6 UNL 1 7.498 3.340 -0.567 1.00 0.00 O HETATM 34 C25 UNL 1 1.737 3.255 -0.499 1.00 0.00 C HETATM 35 C26 UNL 1 1.765 4.765 -0.348 1.00 0.00 C HETATM 36 C27 UNL 1 3.182 -0.081 -0.007 1.00 0.00 C HETATM 37 C28 UNL 1 2.447 -1.349 0.359 1.00 0.00 C HETATM 38 N4 UNL 1 1.320 -1.479 1.072 1.00 0.00 N HETATM 39 C29 UNL 1 0.940 -2.772 1.030 1.00 0.00 C HETATM 40 C30 UNL 1 1.850 -3.494 0.282 1.00 0.00 C HETATM 41 C31 UNL 1 1.875 -4.979 -0.015 1.00 0.00 C HETATM 42 C32 UNL 1 2.824 -2.605 -0.158 1.00 0.00 C HETATM 43 C33 UNL 1 4.017 -3.031 -0.939 1.00 0.00 C HETATM 44 C34 UNL 1 5.150 -3.608 -0.216 1.00 0.00 C HETATM 45 C35 UNL 1 5.881 -2.868 0.787 1.00 0.00 C HETATM 46 O7 UNL 1 5.643 -1.687 1.075 1.00 0.00 O HETATM 47 O8 UNL 1 6.934 -3.516 1.494 1.00 0.00 O HETATM 48 C36 UNL 1 -0.321 -3.389 1.610 1.00 0.00 C HETATM 49 H1 UNL 1 -3.169 -5.167 -0.866 1.00 0.00 H HETATM 50 H2 UNL 1 -1.451 -5.266 -0.333 1.00 0.00 H HETATM 51 H3 UNL 1 -2.803 -5.640 0.869 1.00 0.00 H HETATM 52 H4 UNL 1 -1.545 -0.711 1.705 1.00 0.00 H HETATM 53 H5 UNL 1 -4.312 -3.754 -1.771 1.00 0.00 H HETATM 54 H6 UNL 1 -5.151 -2.246 -1.354 1.00 0.00 H HETATM 55 H7 UNL 1 -5.228 -4.764 0.405 1.00 0.00 H HETATM 56 H8 UNL 1 -6.106 -3.238 0.722 1.00 0.00 H HETATM 57 H9 UNL 1 -6.040 -4.060 -2.938 1.00 0.00 H HETATM 58 H10 UNL 1 -4.741 -0.465 -0.674 1.00 0.00 H HETATM 59 H11 UNL 1 -4.688 0.030 0.977 1.00 0.00 H HETATM 60 H12 UNL 1 -1.610 0.279 -1.540 1.00 0.00 H HETATM 61 H13 UNL 1 -2.350 5.106 -1.074 1.00 0.00 H HETATM 62 H14 UNL 1 -3.763 5.030 -0.022 1.00 0.00 H HETATM 63 H15 UNL 1 -0.769 4.907 0.807 1.00 0.00 H HETATM 64 H16 UNL 1 -2.079 4.674 1.962 1.00 0.00 H HETATM 65 H17 UNL 1 -0.818 7.370 -0.530 1.00 0.00 H HETATM 66 H18 UNL 1 -4.533 2.720 2.030 1.00 0.00 H HETATM 67 H19 UNL 1 -5.594 1.852 0.887 1.00 0.00 H HETATM 68 H20 UNL 1 -5.310 3.596 0.592 1.00 0.00 H HETATM 69 H21 UNL 1 -0.530 4.104 -1.482 1.00 0.00 H HETATM 70 H22 UNL 1 -0.558 3.015 -2.810 1.00 0.00 H HETATM 71 H23 UNL 1 0.663 0.297 -1.517 1.00 0.00 H HETATM 72 H24 UNL 1 3.850 3.850 1.119 1.00 0.00 H HETATM 73 H25 UNL 1 4.252 2.104 1.436 1.00 0.00 H HETATM 74 H26 UNL 1 4.882 3.626 -1.153 1.00 0.00 H HETATM 75 H27 UNL 1 5.144 1.894 -0.888 1.00 0.00 H HETATM 76 H28 UNL 1 8.248 2.690 -0.593 1.00 0.00 H HETATM 77 H29 UNL 1 2.819 5.051 -0.643 1.00 0.00 H HETATM 78 H30 UNL 1 1.606 5.081 0.683 1.00 0.00 H HETATM 79 H31 UNL 1 1.122 5.186 -1.111 1.00 0.00 H HETATM 80 H32 UNL 1 3.849 0.215 0.816 1.00 0.00 H HETATM 81 H33 UNL 1 3.922 -0.295 -0.848 1.00 0.00 H HETATM 82 H34 UNL 1 0.805 -0.666 1.646 1.00 0.00 H HETATM 83 H35 UNL 1 2.387 -5.180 -0.967 1.00 0.00 H HETATM 84 H36 UNL 1 0.841 -5.331 -0.137 1.00 0.00 H HETATM 85 H37 UNL 1 2.332 -5.509 0.849 1.00 0.00 H HETATM 86 H38 UNL 1 3.656 -3.793 -1.682 1.00 0.00 H HETATM 87 H39 UNL 1 4.374 -2.123 -1.487 1.00 0.00 H HETATM 88 H40 UNL 1 5.899 -3.947 -1.023 1.00 0.00 H HETATM 89 H41 UNL 1 4.892 -4.615 0.260 1.00 0.00 H HETATM 90 H42 UNL 1 6.946 -3.332 2.490 1.00 0.00 H HETATM 91 H43 UNL 1 -0.330 -4.488 1.331 1.00 0.00 H HETATM 92 H44 UNL 1 -0.197 -3.473 2.692 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 3 6 CONECT 3 4 48 CONECT 4 5 52 CONECT 5 6 6 12 CONECT 6 7 CONECT 7 8 53 54 CONECT 8 9 55 56 CONECT 9 10 10 11 CONECT 11 57 CONECT 12 13 58 59 CONECT 13 14 22 22 CONECT 14 15 60 CONECT 15 16 16 24 CONECT 16 17 22 CONECT 17 18 61 62 CONECT 18 19 63 64 CONECT 19 20 20 21 CONECT 21 65 CONECT 22 23 CONECT 23 66 67 68 CONECT 24 25 69 70 CONECT 25 26 34 34 CONECT 26 27 71 CONECT 27 28 28 36 CONECT 28 29 34 CONECT 29 30 72 73 CONECT 30 31 74 75 CONECT 31 32 32 33 CONECT 33 76 CONECT 34 35 CONECT 35 77 78 79 CONECT 36 37 80 81 CONECT 37 38 42 42 CONECT 38 39 82 CONECT 39 40 40 48 CONECT 40 41 42 CONECT 41 83 84 85 CONECT 42 43 CONECT 43 44 86 87 CONECT 44 45 88 89 CONECT 45 46 46 47 CONECT 47 90 CONECT 48 91 92 END