COMPND HMDB0033727 HETATM 1 C1 UNL 1 -4.325 -0.088 1.831 1.00 0.00 C HETATM 2 C2 UNL 1 -3.626 0.774 0.853 1.00 0.00 C HETATM 3 C3 UNL 1 -2.617 0.129 -0.035 1.00 0.00 C HETATM 4 C4 UNL 1 -1.436 -0.437 0.770 1.00 0.00 C HETATM 5 C5 UNL 1 -0.915 0.752 1.512 1.00 0.00 C HETATM 6 C6 UNL 1 0.546 0.744 1.805 1.00 0.00 C HETATM 7 C7 UNL 1 1.259 0.380 0.524 1.00 0.00 C HETATM 8 C8 UNL 1 2.653 0.834 0.448 1.00 0.00 C HETATM 9 C9 UNL 1 2.633 2.284 -0.086 1.00 0.00 C HETATM 10 C10 UNL 1 3.371 0.954 1.771 1.00 0.00 C HETATM 11 C11 UNL 1 4.559 1.911 1.581 1.00 0.00 C HETATM 12 C12 UNL 1 5.390 1.399 0.488 1.00 0.00 C HETATM 13 O1 UNL 1 6.487 1.938 0.311 1.00 0.00 O HETATM 14 C13 UNL 1 4.964 0.289 -0.385 1.00 0.00 C HETATM 15 C14 UNL 1 5.742 -0.945 0.050 1.00 0.00 C HETATM 16 C15 UNL 1 5.528 0.605 -1.783 1.00 0.00 C HETATM 17 C16 UNL 1 3.516 0.076 -0.506 1.00 0.00 C HETATM 18 C17 UNL 1 3.255 -1.436 -0.422 1.00 0.00 C HETATM 19 C18 UNL 1 1.796 -1.566 -0.848 1.00 0.00 C HETATM 20 C19 UNL 1 0.982 -1.073 0.319 1.00 0.00 C HETATM 21 C20 UNL 1 1.295 -1.946 1.496 1.00 0.00 C HETATM 22 C21 UNL 1 -0.507 -1.257 0.004 1.00 0.00 C HETATM 23 C22 UNL 1 -0.758 -2.756 0.243 1.00 0.00 C HETATM 24 C23 UNL 1 -0.665 -1.063 -1.482 1.00 0.00 C HETATM 25 C24 UNL 1 -2.058 -1.244 -1.986 1.00 0.00 C HETATM 26 C25 UNL 1 -3.146 -0.753 -1.087 1.00 0.00 C HETATM 27 C26 UNL 1 -4.025 -1.876 -0.649 1.00 0.00 C HETATM 28 C27 UNL 1 -4.047 0.137 -1.967 1.00 0.00 C HETATM 29 C28 UNL 1 -5.114 0.814 -1.177 1.00 0.00 C HETATM 30 C29 UNL 1 -4.578 1.580 -0.019 1.00 0.00 C HETATM 31 C30 UNL 1 -5.735 2.132 0.804 1.00 0.00 C HETATM 32 O2 UNL 1 -3.875 2.689 -0.505 1.00 0.00 O HETATM 33 H1 UNL 1 -4.389 0.397 2.853 1.00 0.00 H HETATM 34 H2 UNL 1 -3.914 -1.078 2.011 1.00 0.00 H HETATM 35 H3 UNL 1 -5.412 -0.138 1.519 1.00 0.00 H HETATM 36 H4 UNL 1 -3.072 1.563 1.447 1.00 0.00 H HETATM 37 H5 UNL 1 -2.129 0.999 -0.585 1.00 0.00 H HETATM 38 H6 UNL 1 -1.932 -1.093 1.547 1.00 0.00 H HETATM 39 H7 UNL 1 -1.105 1.721 0.957 1.00 0.00 H HETATM 40 H8 UNL 1 -1.450 0.897 2.488 1.00 0.00 H HETATM 41 H9 UNL 1 0.737 0.086 2.647 1.00 0.00 H HETATM 42 H10 UNL 1 0.812 1.793 2.131 1.00 0.00 H HETATM 43 H11 UNL 1 0.675 0.899 -0.298 1.00 0.00 H HETATM 44 H12 UNL 1 2.375 2.996 0.716 1.00 0.00 H HETATM 45 H13 UNL 1 3.525 2.522 -0.660 1.00 0.00 H HETATM 46 H14 UNL 1 1.771 2.345 -0.815 1.00 0.00 H HETATM 47 H15 UNL 1 2.770 1.379 2.572 1.00 0.00 H HETATM 48 H16 UNL 1 3.818 0.019 2.126 1.00 0.00 H HETATM 49 H17 UNL 1 5.170 1.823 2.526 1.00 0.00 H HETATM 50 H18 UNL 1 4.253 2.950 1.505 1.00 0.00 H HETATM 51 H19 UNL 1 5.833 -1.697 -0.736 1.00 0.00 H HETATM 52 H20 UNL 1 5.396 -1.378 0.980 1.00 0.00 H HETATM 53 H21 UNL 1 6.791 -0.573 0.243 1.00 0.00 H HETATM 54 H22 UNL 1 5.331 -0.332 -2.374 1.00 0.00 H HETATM 55 H23 UNL 1 4.989 1.435 -2.248 1.00 0.00 H HETATM 56 H24 UNL 1 6.621 0.716 -1.754 1.00 0.00 H HETATM 57 H25 UNL 1 3.138 0.348 -1.539 1.00 0.00 H HETATM 58 H26 UNL 1 3.437 -1.797 0.593 1.00 0.00 H HETATM 59 H27 UNL 1 3.860 -1.928 -1.202 1.00 0.00 H HETATM 60 H28 UNL 1 1.639 -2.615 -1.099 1.00 0.00 H HETATM 61 H29 UNL 1 1.701 -0.909 -1.752 1.00 0.00 H HETATM 62 H30 UNL 1 1.838 -2.895 1.207 1.00 0.00 H HETATM 63 H31 UNL 1 1.962 -1.483 2.250 1.00 0.00 H HETATM 64 H32 UNL 1 0.363 -2.217 2.076 1.00 0.00 H HETATM 65 H33 UNL 1 -1.329 -2.917 1.183 1.00 0.00 H HETATM 66 H34 UNL 1 -1.433 -3.166 -0.565 1.00 0.00 H HETATM 67 H35 UNL 1 0.151 -3.349 0.177 1.00 0.00 H HETATM 68 H36 UNL 1 -0.224 -0.113 -1.830 1.00 0.00 H HETATM 69 H37 UNL 1 -0.062 -1.895 -1.958 1.00 0.00 H HETATM 70 H38 UNL 1 -2.075 -0.763 -3.012 1.00 0.00 H HETATM 71 H39 UNL 1 -2.256 -2.330 -2.229 1.00 0.00 H HETATM 72 H40 UNL 1 -3.638 -2.528 0.128 1.00 0.00 H HETATM 73 H41 UNL 1 -5.049 -1.579 -0.361 1.00 0.00 H HETATM 74 H42 UNL 1 -4.169 -2.536 -1.557 1.00 0.00 H HETATM 75 H43 UNL 1 -4.441 -0.424 -2.814 1.00 0.00 H HETATM 76 H44 UNL 1 -3.371 0.916 -2.367 1.00 0.00 H HETATM 77 H45 UNL 1 -5.972 0.151 -0.911 1.00 0.00 H HETATM 78 H46 UNL 1 -5.571 1.577 -1.874 1.00 0.00 H HETATM 79 H47 UNL 1 -5.419 2.056 1.872 1.00 0.00 H HETATM 80 H48 UNL 1 -5.958 3.175 0.518 1.00 0.00 H HETATM 81 H49 UNL 1 -6.657 1.542 0.679 1.00 0.00 H HETATM 82 H50 UNL 1 -4.479 3.446 -0.635 1.00 0.00 H CONECT 1 2 33 34 35 CONECT 2 3 30 36 CONECT 3 4 26 37 CONECT 4 5 22 38 CONECT 5 6 39 40 CONECT 6 7 41 42 CONECT 7 8 20 43 CONECT 8 9 10 17 CONECT 9 44 45 46 CONECT 10 11 47 48 CONECT 11 12 49 50 CONECT 12 13 13 14 CONECT 14 15 16 17 CONECT 15 51 52 53 CONECT 16 54 55 56 CONECT 17 18 57 CONECT 18 19 58 59 CONECT 19 20 60 61 CONECT 20 21 22 CONECT 21 62 63 64 CONECT 22 23 24 CONECT 23 65 66 67 CONECT 24 25 68 69 CONECT 25 26 70 71 CONECT 26 27 28 CONECT 27 72 73 74 CONECT 28 29 75 76 CONECT 29 30 77 78 CONECT 30 31 32 CONECT 31 79 80 81 CONECT 32 82 END