COMPND HMDB0033207 HETATM 1 C1 UNL 1 -9.080 -0.242 1.106 1.00 0.00 C HETATM 2 C2 UNL 1 -7.816 0.455 0.674 1.00 0.00 C HETATM 3 C3 UNL 1 -7.790 1.761 0.886 1.00 0.00 C HETATM 4 C4 UNL 1 -8.949 2.475 1.513 1.00 0.00 C HETATM 5 C5 UNL 1 -6.584 2.475 0.485 1.00 0.00 C HETATM 6 O1 UNL 1 -6.487 3.699 0.652 1.00 0.00 O HETATM 7 O2 UNL 1 -5.571 1.751 -0.077 1.00 0.00 O HETATM 8 C6 UNL 1 -5.373 0.344 0.192 1.00 0.00 C HETATM 9 C7 UNL 1 -4.363 -0.080 -0.813 1.00 0.00 C HETATM 10 C8 UNL 1 -5.021 0.285 -2.159 1.00 0.00 C HETATM 11 O3 UNL 1 -3.175 0.616 -0.672 1.00 0.00 O HETATM 12 C9 UNL 1 -2.130 -0.292 -0.708 1.00 0.00 C HETATM 13 C10 UNL 1 -2.114 -0.901 -2.122 1.00 0.00 C HETATM 14 C11 UNL 1 -3.353 -1.769 -2.177 1.00 0.00 C HETATM 15 C12 UNL 1 -3.956 -1.531 -0.802 1.00 0.00 C HETATM 16 O4 UNL 1 -4.865 -2.418 -0.396 1.00 0.00 O HETATM 17 C13 UNL 1 -2.687 -1.450 0.052 1.00 0.00 C HETATM 18 C14 UNL 1 -2.980 -1.265 1.491 1.00 0.00 C HETATM 19 C15 UNL 1 -1.746 -2.594 -0.080 1.00 0.00 C HETATM 20 C16 UNL 1 -0.401 -2.159 0.457 1.00 0.00 C HETATM 21 C17 UNL 1 0.168 -0.945 -0.231 1.00 0.00 C HETATM 22 C18 UNL 1 -0.802 0.177 -0.387 1.00 0.00 C HETATM 23 C19 UNL 1 -0.701 1.193 0.743 1.00 0.00 C HETATM 24 C20 UNL 1 0.711 1.712 0.657 1.00 0.00 C HETATM 25 C21 UNL 1 1.731 0.879 0.494 1.00 0.00 C HETATM 26 C22 UNL 1 3.068 1.493 0.424 1.00 0.00 C HETATM 27 C23 UNL 1 3.959 0.899 -0.625 1.00 0.00 C HETATM 28 O5 UNL 1 5.173 0.514 -0.066 1.00 0.00 O HETATM 29 C24 UNL 1 6.269 1.203 -0.578 1.00 0.00 C HETATM 30 O6 UNL 1 6.873 1.965 0.388 1.00 0.00 O HETATM 31 C25 UNL 1 7.773 1.388 1.219 1.00 0.00 C HETATM 32 C26 UNL 1 7.205 0.603 2.375 1.00 0.00 C HETATM 33 O7 UNL 1 6.413 -0.464 1.986 1.00 0.00 O HETATM 34 C27 UNL 1 8.831 0.565 0.492 1.00 0.00 C HETATM 35 O8 UNL 1 10.115 0.819 0.950 1.00 0.00 O HETATM 36 C28 UNL 1 8.664 0.850 -0.985 1.00 0.00 C HETATM 37 O9 UNL 1 9.629 0.252 -1.761 1.00 0.00 O HETATM 38 C29 UNL 1 7.248 0.350 -1.315 1.00 0.00 C HETATM 39 O10 UNL 1 7.222 -0.993 -0.953 1.00 0.00 O HETATM 40 C30 UNL 1 3.321 -0.273 -1.327 1.00 0.00 C HETATM 41 C31 UNL 1 2.628 -1.160 -0.359 1.00 0.00 C HETATM 42 O11 UNL 1 2.960 -2.307 -0.167 1.00 0.00 O HETATM 43 C32 UNL 1 1.479 -0.589 0.397 1.00 0.00 C HETATM 44 C33 UNL 1 1.631 -1.154 1.798 1.00 0.00 C HETATM 45 C34 UNL 1 -6.699 -0.314 0.055 1.00 0.00 C HETATM 46 H1 UNL 1 -9.868 -0.048 0.365 1.00 0.00 H HETATM 47 H2 UNL 1 -8.898 -1.323 1.275 1.00 0.00 H HETATM 48 H3 UNL 1 -9.430 0.163 2.078 1.00 0.00 H HETATM 49 H4 UNL 1 -9.912 1.980 1.291 1.00 0.00 H HETATM 50 H5 UNL 1 -8.988 3.481 1.055 1.00 0.00 H HETATM 51 H6 UNL 1 -8.792 2.621 2.602 1.00 0.00 H HETATM 52 H7 UNL 1 -5.098 0.330 1.243 1.00 0.00 H HETATM 53 H8 UNL 1 -5.712 1.173 -2.029 1.00 0.00 H HETATM 54 H9 UNL 1 -5.712 -0.525 -2.500 1.00 0.00 H HETATM 55 H10 UNL 1 -4.316 0.610 -2.915 1.00 0.00 H HETATM 56 H11 UNL 1 -1.274 -1.568 -2.300 1.00 0.00 H HETATM 57 H12 UNL 1 -2.057 -0.130 -2.906 1.00 0.00 H HETATM 58 H13 UNL 1 -3.155 -2.826 -2.389 1.00 0.00 H HETATM 59 H14 UNL 1 -3.960 -1.395 -3.009 1.00 0.00 H HETATM 60 H15 UNL 1 -4.832 -3.283 -0.902 1.00 0.00 H HETATM 61 H16 UNL 1 -2.902 -0.268 1.906 1.00 0.00 H HETATM 62 H17 UNL 1 -3.992 -1.740 1.676 1.00 0.00 H HETATM 63 H18 UNL 1 -2.319 -1.902 2.159 1.00 0.00 H HETATM 64 H19 UNL 1 -1.676 -3.098 -1.031 1.00 0.00 H HETATM 65 H20 UNL 1 -2.101 -3.383 0.652 1.00 0.00 H HETATM 66 H21 UNL 1 0.304 -3.004 0.229 1.00 0.00 H HETATM 67 H22 UNL 1 -0.384 -2.065 1.562 1.00 0.00 H HETATM 68 H23 UNL 1 0.429 -1.300 -1.275 1.00 0.00 H HETATM 69 H24 UNL 1 -0.433 0.781 -1.277 1.00 0.00 H HETATM 70 H25 UNL 1 -1.432 1.982 0.533 1.00 0.00 H HETATM 71 H26 UNL 1 -0.763 0.747 1.742 1.00 0.00 H HETATM 72 H27 UNL 1 0.825 2.787 0.737 1.00 0.00 H HETATM 73 H28 UNL 1 3.541 1.370 1.422 1.00 0.00 H HETATM 74 H29 UNL 1 2.953 2.579 0.265 1.00 0.00 H HETATM 75 H30 UNL 1 4.177 1.671 -1.381 1.00 0.00 H HETATM 76 H31 UNL 1 5.875 1.951 -1.347 1.00 0.00 H HETATM 77 H32 UNL 1 8.379 2.247 1.664 1.00 0.00 H HETATM 78 H33 UNL 1 8.094 0.148 2.901 1.00 0.00 H HETATM 79 H34 UNL 1 6.706 1.274 3.094 1.00 0.00 H HETATM 80 H35 UNL 1 6.125 -0.925 2.804 1.00 0.00 H HETATM 81 H36 UNL 1 8.610 -0.535 0.631 1.00 0.00 H HETATM 82 H37 UNL 1 10.259 0.307 1.791 1.00 0.00 H HETATM 83 H38 UNL 1 8.652 1.956 -1.147 1.00 0.00 H HETATM 84 H39 UNL 1 10.003 0.833 -2.472 1.00 0.00 H HETATM 85 H40 UNL 1 7.163 0.481 -2.420 1.00 0.00 H HETATM 86 H41 UNL 1 7.303 -1.526 -1.784 1.00 0.00 H HETATM 87 H42 UNL 1 2.547 0.091 -2.034 1.00 0.00 H HETATM 88 H43 UNL 1 4.034 -0.875 -1.920 1.00 0.00 H HETATM 89 H44 UNL 1 0.987 -0.682 2.544 1.00 0.00 H HETATM 90 H45 UNL 1 1.625 -2.262 1.796 1.00 0.00 H HETATM 91 H46 UNL 1 2.689 -0.880 2.093 1.00 0.00 H HETATM 92 H47 UNL 1 -7.025 -0.559 -0.957 1.00 0.00 H HETATM 93 H48 UNL 1 -6.678 -1.285 0.625 1.00 0.00 H CONECT 1 2 46 47 48 CONECT 2 3 3 45 CONECT 3 4 5 CONECT 4 49 50 51 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 45 52 CONECT 9 10 11 15 CONECT 10 53 54 55 CONECT 11 12 CONECT 12 13 17 22 CONECT 13 14 56 57 CONECT 14 15 58 59 CONECT 15 16 17 CONECT 16 60 CONECT 17 18 19 CONECT 18 61 62 63 CONECT 19 20 64 65 CONECT 20 21 66 67 CONECT 21 22 43 68 CONECT 22 23 69 CONECT 23 24 70 71 CONECT 24 25 25 72 CONECT 25 26 43 CONECT 26 27 73 74 CONECT 27 28 40 75 CONECT 28 29 CONECT 29 30 38 76 CONECT 30 31 CONECT 31 32 34 77 CONECT 32 33 78 79 CONECT 33 80 CONECT 34 35 36 81 CONECT 35 82 CONECT 36 37 38 83 CONECT 37 84 CONECT 38 39 85 CONECT 39 86 CONECT 40 41 87 88 CONECT 41 42 42 43 CONECT 43 44 CONECT 44 89 90 91 CONECT 45 92 93 END