COMPND HMDB0015570 HETATM 1 C1 UNL 1 2.536 5.055 2.804 1.00 0.00 C HETATM 2 C2 UNL 1 2.973 3.646 2.544 1.00 0.00 C HETATM 3 O1 UNL 1 4.003 3.183 3.090 1.00 0.00 O HETATM 4 O2 UNL 1 2.264 2.812 1.700 1.00 0.00 O HETATM 5 C3 UNL 1 2.546 1.506 1.366 1.00 0.00 C HETATM 6 C4 UNL 1 1.482 0.512 1.970 1.00 0.00 C HETATM 7 C5 UNL 1 0.305 0.892 1.156 1.00 0.00 C HETATM 8 C6 UNL 1 -0.178 2.178 1.744 1.00 0.00 C HETATM 9 C7 UNL 1 0.937 1.058 -0.251 1.00 0.00 C HETATM 10 C8 UNL 1 0.079 1.910 -1.072 1.00 0.00 C HETATM 11 C9 UNL 1 -1.175 1.055 -1.344 1.00 0.00 C HETATM 12 O3 UNL 1 -0.893 0.105 -2.279 1.00 0.00 O HETATM 13 C10 UNL 1 -1.751 0.531 -0.052 1.00 0.00 C HETATM 14 C11 UNL 1 -3.034 -0.176 -0.219 1.00 0.00 C HETATM 15 C12 UNL 1 -4.229 0.670 0.256 1.00 0.00 C HETATM 16 C13 UNL 1 -3.375 -0.519 -1.677 1.00 0.00 C HETATM 17 C14 UNL 1 -4.761 -1.032 -1.810 1.00 0.00 C HETATM 18 C15 UNL 1 -5.408 -1.620 -0.624 1.00 0.00 C HETATM 19 O4 UNL 1 -6.113 -2.775 -1.059 1.00 0.00 O HETATM 20 C16 UNL 1 -4.555 -2.022 0.508 1.00 0.00 C HETATM 21 C17 UNL 1 -4.466 -3.554 0.622 1.00 0.00 C HETATM 22 C18 UNL 1 -3.139 -1.511 0.477 1.00 0.00 C HETATM 23 C19 UNL 1 -2.592 -1.505 1.861 1.00 0.00 C HETATM 24 C20 UNL 1 -1.578 -0.447 2.150 1.00 0.00 C HETATM 25 C21 UNL 1 -0.768 -0.104 0.901 1.00 0.00 C HETATM 26 C22 UNL 1 -0.206 -1.406 0.408 1.00 0.00 C HETATM 27 C23 UNL 1 2.355 1.262 -0.089 1.00 0.00 C HETATM 28 C24 UNL 1 3.271 1.258 -1.034 1.00 0.00 C HETATM 29 C25 UNL 1 2.943 0.982 -2.468 1.00 0.00 C HETATM 30 C26 UNL 1 3.768 -0.254 -2.883 1.00 0.00 C HETATM 31 C27 UNL 1 3.384 -1.397 -2.000 1.00 0.00 C HETATM 32 C28 UNL 1 4.183 -2.094 -1.246 1.00 0.00 C HETATM 33 C29 UNL 1 5.629 -1.789 -1.201 1.00 0.00 C HETATM 34 C30 UNL 1 3.593 -3.214 -0.424 1.00 0.00 C HETATM 35 C31 UNL 1 4.655 1.577 -0.720 1.00 0.00 C HETATM 36 O5 UNL 1 5.499 1.566 -1.681 1.00 0.00 O HETATM 37 O6 UNL 1 5.099 1.889 0.554 1.00 0.00 O HETATM 38 H1 UNL 1 1.500 5.090 3.211 1.00 0.00 H HETATM 39 H2 UNL 1 3.232 5.504 3.536 1.00 0.00 H HETATM 40 H3 UNL 1 2.526 5.647 1.868 1.00 0.00 H HETATM 41 H4 UNL 1 3.456 1.167 1.822 1.00 0.00 H HETATM 42 H5 UNL 1 1.837 -0.495 1.973 1.00 0.00 H HETATM 43 H6 UNL 1 1.384 0.862 3.015 1.00 0.00 H HETATM 44 H7 UNL 1 0.295 2.368 2.777 1.00 0.00 H HETATM 45 H8 UNL 1 0.014 3.095 1.217 1.00 0.00 H HETATM 46 H9 UNL 1 -1.259 2.190 2.045 1.00 0.00 H HETATM 47 H10 UNL 1 0.868 0.035 -0.763 1.00 0.00 H HETATM 48 H11 UNL 1 0.500 2.135 -2.053 1.00 0.00 H HETATM 49 H12 UNL 1 -0.217 2.903 -0.682 1.00 0.00 H HETATM 50 H13 UNL 1 -1.899 1.783 -1.755 1.00 0.00 H HETATM 51 H14 UNL 1 -0.977 0.385 -3.206 1.00 0.00 H HETATM 52 H15 UNL 1 -2.026 1.505 0.459 1.00 0.00 H HETATM 53 H16 UNL 1 -4.719 0.253 1.135 1.00 0.00 H HETATM 54 H17 UNL 1 -4.884 0.978 -0.562 1.00 0.00 H HETATM 55 H18 UNL 1 -3.778 1.643 0.626 1.00 0.00 H HETATM 56 H19 UNL 1 -3.216 0.318 -2.347 1.00 0.00 H HETATM 57 H20 UNL 1 -2.680 -1.368 -1.928 1.00 0.00 H HETATM 58 H21 UNL 1 -5.403 -0.177 -2.183 1.00 0.00 H HETATM 59 H22 UNL 1 -4.764 -1.740 -2.693 1.00 0.00 H HETATM 60 H23 UNL 1 -6.252 -0.960 -0.255 1.00 0.00 H HETATM 61 H24 UNL 1 -6.783 -2.990 -0.352 1.00 0.00 H HETATM 62 H25 UNL 1 -5.020 -1.717 1.468 1.00 0.00 H HETATM 63 H26 UNL 1 -3.446 -3.869 0.927 1.00 0.00 H HETATM 64 H27 UNL 1 -4.620 -3.936 -0.409 1.00 0.00 H HETATM 65 H28 UNL 1 -5.250 -3.954 1.285 1.00 0.00 H HETATM 66 H29 UNL 1 -2.621 -2.248 -0.209 1.00 0.00 H HETATM 67 H30 UNL 1 -2.232 -2.543 2.126 1.00 0.00 H HETATM 68 H31 UNL 1 -3.468 -1.361 2.564 1.00 0.00 H HETATM 69 H32 UNL 1 -2.076 0.409 2.593 1.00 0.00 H HETATM 70 H33 UNL 1 -0.841 -0.828 2.909 1.00 0.00 H HETATM 71 H34 UNL 1 -0.379 -1.605 -0.660 1.00 0.00 H HETATM 72 H35 UNL 1 0.906 -1.508 0.529 1.00 0.00 H HETATM 73 H36 UNL 1 -0.568 -2.300 0.975 1.00 0.00 H HETATM 74 H37 UNL 1 3.177 1.781 -3.153 1.00 0.00 H HETATM 75 H38 UNL 1 1.896 0.568 -2.584 1.00 0.00 H HETATM 76 H39 UNL 1 4.817 -0.080 -3.002 1.00 0.00 H HETATM 77 H40 UNL 1 3.363 -0.518 -3.911 1.00 0.00 H HETATM 78 H41 UNL 1 2.301 -1.658 -2.007 1.00 0.00 H HETATM 79 H42 UNL 1 5.991 -1.487 -2.187 1.00 0.00 H HETATM 80 H43 UNL 1 6.138 -2.756 -0.974 1.00 0.00 H HETATM 81 H44 UNL 1 5.830 -1.026 -0.435 1.00 0.00 H HETATM 82 H45 UNL 1 3.552 -2.887 0.616 1.00 0.00 H HETATM 83 H46 UNL 1 4.263 -4.087 -0.601 1.00 0.00 H HETATM 84 H47 UNL 1 2.591 -3.478 -0.806 1.00 0.00 H HETATM 85 H48 UNL 1 5.656 2.733 0.700 1.00 0.00 H CONECT 1 2 38 39 40 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 27 41 CONECT 6 7 42 43 CONECT 7 8 9 25 CONECT 8 44 45 46 CONECT 9 10 27 47 CONECT 10 11 48 49 CONECT 11 12 13 50 CONECT 12 51 CONECT 13 14 25 52 CONECT 14 15 16 22 CONECT 15 53 54 55 CONECT 16 17 56 57 CONECT 17 18 58 59 CONECT 18 19 20 60 CONECT 19 61 CONECT 20 21 22 62 CONECT 21 63 64 65 CONECT 22 23 66 CONECT 23 24 67 68 CONECT 24 25 69 70 CONECT 25 26 CONECT 26 71 72 73 CONECT 27 28 28 CONECT 28 29 35 CONECT 29 30 74 75 CONECT 30 31 76 77 CONECT 31 32 32 78 CONECT 32 33 34 CONECT 33 79 80 81 CONECT 34 82 83 84 CONECT 35 36 36 37 CONECT 37 85 END