COMPND HMDB0072855 HETATM 1 C1 UNL 1 -8.704 2.073 0.352 1.00 0.00 C HETATM 2 C2 UNL 1 -7.354 2.734 0.488 1.00 0.00 C HETATM 3 C3 UNL 1 -6.476 1.883 1.360 1.00 0.00 C HETATM 4 C4 UNL 1 -7.061 1.710 2.749 1.00 0.00 C HETATM 5 C5 UNL 1 -6.314 0.487 0.797 1.00 0.00 C HETATM 6 C6 UNL 1 -5.688 0.521 -0.573 1.00 0.00 C HETATM 7 C7 UNL 1 -5.543 -0.876 -1.082 1.00 0.00 C HETATM 8 C8 UNL 1 -4.690 -1.752 -0.230 1.00 0.00 C HETATM 9 C9 UNL 1 -3.291 -1.198 -0.108 1.00 0.00 C HETATM 10 C10 UNL 1 -2.584 -1.061 -1.414 1.00 0.00 C HETATM 11 C11 UNL 1 -2.460 -2.401 -2.096 1.00 0.00 C HETATM 12 C12 UNL 1 -1.701 -3.401 -1.299 1.00 0.00 C HETATM 13 C13 UNL 1 -0.304 -2.883 -1.031 1.00 0.00 C HETATM 14 C14 UNL 1 0.440 -2.638 -2.302 1.00 0.00 C HETATM 15 C15 UNL 1 1.851 -2.164 -1.945 1.00 0.00 C HETATM 16 C16 UNL 1 1.730 -0.893 -1.161 1.00 0.00 C HETATM 17 C17 UNL 1 3.138 -0.376 -0.856 1.00 0.00 C HETATM 18 C18 UNL 1 3.858 -1.411 -0.049 1.00 0.00 C HETATM 19 C19 UNL 1 5.246 -0.933 0.279 1.00 0.00 C HETATM 20 C20 UNL 1 5.189 0.319 1.088 1.00 0.00 C HETATM 21 C21 UNL 1 6.603 0.737 1.405 1.00 0.00 C HETATM 22 O1 UNL 1 7.526 0.025 0.973 1.00 0.00 O HETATM 23 O2 UNL 1 6.843 1.861 2.142 1.00 0.00 O HETATM 24 C22 UNL 1 8.054 2.412 2.520 1.00 0.00 C HETATM 25 C23 UNL 1 8.935 2.997 1.496 1.00 0.00 C HETATM 26 O3 UNL 1 8.365 4.069 0.784 1.00 0.00 O HETATM 27 C24 UNL 1 9.669 2.066 0.595 1.00 0.00 C HETATM 28 O4 UNL 1 10.759 2.762 0.013 1.00 0.00 O HETATM 29 H1 UNL 1 -8.726 1.409 -0.554 1.00 0.00 H HETATM 30 H2 UNL 1 -8.887 1.404 1.210 1.00 0.00 H HETATM 31 H3 UNL 1 -9.518 2.818 0.259 1.00 0.00 H HETATM 32 H4 UNL 1 -7.457 3.765 0.919 1.00 0.00 H HETATM 33 H5 UNL 1 -6.896 2.795 -0.515 1.00 0.00 H HETATM 34 H6 UNL 1 -5.470 2.366 1.431 1.00 0.00 H HETATM 35 H7 UNL 1 -8.036 2.251 2.857 1.00 0.00 H HETATM 36 H8 UNL 1 -7.145 0.661 3.048 1.00 0.00 H HETATM 37 H9 UNL 1 -6.375 2.200 3.467 1.00 0.00 H HETATM 38 H10 UNL 1 -5.642 -0.123 1.465 1.00 0.00 H HETATM 39 H11 UNL 1 -7.332 0.017 0.762 1.00 0.00 H HETATM 40 H12 UNL 1 -4.697 1.005 -0.567 1.00 0.00 H HETATM 41 H13 UNL 1 -6.392 1.032 -1.284 1.00 0.00 H HETATM 42 H14 UNL 1 -5.148 -0.924 -2.119 1.00 0.00 H HETATM 43 H15 UNL 1 -6.583 -1.305 -1.140 1.00 0.00 H HETATM 44 H16 UNL 1 -4.693 -2.760 -0.710 1.00 0.00 H HETATM 45 H17 UNL 1 -5.068 -1.929 0.797 1.00 0.00 H HETATM 46 H18 UNL 1 -2.716 -1.829 0.609 1.00 0.00 H HETATM 47 H19 UNL 1 -3.361 -0.201 0.369 1.00 0.00 H HETATM 48 H20 UNL 1 -1.621 -0.580 -1.256 1.00 0.00 H HETATM 49 H21 UNL 1 -3.171 -0.410 -2.093 1.00 0.00 H HETATM 50 H22 UNL 1 -1.957 -2.244 -3.067 1.00 0.00 H HETATM 51 H23 UNL 1 -3.489 -2.759 -2.365 1.00 0.00 H HETATM 52 H24 UNL 1 -1.656 -4.342 -1.886 1.00 0.00 H HETATM 53 H25 UNL 1 -2.147 -3.642 -0.325 1.00 0.00 H HETATM 54 H26 UNL 1 -0.407 -1.975 -0.400 1.00 0.00 H HETATM 55 H27 UNL 1 0.190 -3.640 -0.388 1.00 0.00 H HETATM 56 H28 UNL 1 -0.039 -1.779 -2.858 1.00 0.00 H HETATM 57 H29 UNL 1 0.555 -3.520 -2.932 1.00 0.00 H HETATM 58 H30 UNL 1 2.444 -2.070 -2.855 1.00 0.00 H HETATM 59 H31 UNL 1 2.230 -2.989 -1.275 1.00 0.00 H HETATM 60 H32 UNL 1 1.284 -1.049 -0.155 1.00 0.00 H HETATM 61 H33 UNL 1 1.212 -0.110 -1.734 1.00 0.00 H HETATM 62 H34 UNL 1 3.060 0.615 -0.392 1.00 0.00 H HETATM 63 H35 UNL 1 3.627 -0.317 -1.866 1.00 0.00 H HETATM 64 H36 UNL 1 3.294 -1.702 0.871 1.00 0.00 H HETATM 65 H37 UNL 1 3.950 -2.358 -0.630 1.00 0.00 H HETATM 66 H38 UNL 1 5.822 -1.746 0.780 1.00 0.00 H HETATM 67 H39 UNL 1 5.720 -0.697 -0.718 1.00 0.00 H HETATM 68 H40 UNL 1 4.653 1.132 0.593 1.00 0.00 H HETATM 69 H41 UNL 1 4.690 0.175 2.077 1.00 0.00 H HETATM 70 H42 UNL 1 7.804 3.171 3.333 1.00 0.00 H HETATM 71 H43 UNL 1 8.595 1.604 3.102 1.00 0.00 H HETATM 72 H44 UNL 1 9.760 3.552 2.107 1.00 0.00 H HETATM 73 H45 UNL 1 9.076 4.567 0.314 1.00 0.00 H HETATM 74 H46 UNL 1 9.013 1.723 -0.270 1.00 0.00 H HETATM 75 H47 UNL 1 10.050 1.173 1.079 1.00 0.00 H HETATM 76 H48 UNL 1 11.564 2.195 0.010 1.00 0.00 H CONECT 1 2 29 30 31 CONECT 2 3 32 33 CONECT 3 4 5 34 CONECT 4 35 36 37 CONECT 5 6 38 39 CONECT 6 7 40 41 CONECT 7 8 42 43 CONECT 8 9 44 45 CONECT 9 10 46 47 CONECT 10 11 48 49 CONECT 11 12 50 51 CONECT 12 13 52 53 CONECT 13 14 54 55 CONECT 14 15 56 57 CONECT 15 16 58 59 CONECT 16 17 60 61 CONECT 17 18 62 63 CONECT 18 19 64 65 CONECT 19 20 66 67 CONECT 20 21 68 69 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 70 71 CONECT 25 26 27 72 CONECT 26 73 CONECT 27 28 74 75 CONECT 28 76 END