COMPND HMDB0041594 HETATM 1 O1 UNL 1 8.788 -1.610 -0.594 1.00 0.00 O HETATM 2 C1 UNL 1 7.415 -1.765 -0.709 1.00 0.00 C HETATM 3 C2 UNL 1 6.833 -0.414 -1.084 1.00 0.00 C HETATM 4 O2 UNL 1 5.477 -0.413 -1.232 1.00 0.00 O HETATM 5 C3 UNL 1 4.731 0.022 -0.161 1.00 0.00 C HETATM 6 O3 UNL 1 3.564 -0.725 -0.024 1.00 0.00 O HETATM 7 C4 UNL 1 2.476 0.104 -0.256 1.00 0.00 C HETATM 8 C5 UNL 1 1.163 -0.690 -0.129 1.00 0.00 C HETATM 9 O4 UNL 1 0.127 0.184 -0.376 1.00 0.00 O HETATM 10 C6 UNL 1 -1.082 -0.545 -0.382 1.00 0.00 C HETATM 11 O5 UNL 1 -2.185 0.149 -0.371 1.00 0.00 O HETATM 12 C7 UNL 1 -3.297 0.799 -0.299 1.00 0.00 C HETATM 13 C8 UNL 1 -3.488 1.778 -1.327 1.00 0.00 C HETATM 14 C9 UNL 1 -4.617 2.537 -1.395 1.00 0.00 C HETATM 15 C10 UNL 1 -4.823 3.493 -2.385 1.00 0.00 C HETATM 16 O6 UNL 1 -3.838 3.676 -3.336 1.00 0.00 O HETATM 17 C11 UNL 1 -5.978 4.241 -2.423 1.00 0.00 C HETATM 18 C12 UNL 1 -6.960 4.048 -1.462 1.00 0.00 C HETATM 19 O7 UNL 1 -8.098 4.835 -1.558 1.00 0.00 O HETATM 20 C13 UNL 1 -6.729 3.108 -0.508 1.00 0.00 C HETATM 21 C14 UNL 1 -5.583 2.333 -0.432 1.00 0.00 C HETATM 22 O8 UNL 1 -5.384 1.444 0.484 1.00 0.00 O1+ HETATM 23 C15 UNL 1 -4.305 0.669 0.611 1.00 0.00 C HETATM 24 C16 UNL 1 -4.308 -0.283 1.746 1.00 0.00 C HETATM 25 C17 UNL 1 -3.224 -0.862 2.315 1.00 0.00 C HETATM 26 C18 UNL 1 -3.369 -1.827 3.327 1.00 0.00 C HETATM 27 O9 UNL 1 -2.223 -2.388 3.873 1.00 0.00 O HETATM 28 C19 UNL 1 -4.592 -2.233 3.795 1.00 0.00 C HETATM 29 O10 UNL 1 -4.718 -3.188 4.796 1.00 0.00 O HETATM 30 C20 UNL 1 -5.692 -1.638 3.213 1.00 0.00 C HETATM 31 O11 UNL 1 -6.942 -2.039 3.679 1.00 0.00 O HETATM 32 C21 UNL 1 -5.565 -0.697 2.225 1.00 0.00 C HETATM 33 C22 UNL 1 -1.005 -1.318 -1.730 1.00 0.00 C HETATM 34 O12 UNL 1 -2.260 -1.809 -2.056 1.00 0.00 O HETATM 35 C23 UNL 1 0.009 -2.400 -1.589 1.00 0.00 C HETATM 36 O13 UNL 1 0.285 -2.956 -2.856 1.00 0.00 O HETATM 37 C24 UNL 1 1.287 -1.834 -1.077 1.00 0.00 C HETATM 38 O14 UNL 1 1.963 -2.878 -0.406 1.00 0.00 O HETATM 39 C25 UNL 1 5.476 0.104 1.143 1.00 0.00 C HETATM 40 O15 UNL 1 4.612 0.763 2.052 1.00 0.00 O HETATM 41 C26 UNL 1 6.709 0.940 1.046 1.00 0.00 C HETATM 42 O16 UNL 1 7.563 0.639 2.121 1.00 0.00 O HETATM 43 C27 UNL 1 7.391 0.715 -0.257 1.00 0.00 C HETATM 44 O17 UNL 1 7.351 1.924 -0.989 1.00 0.00 O HETATM 45 H1 UNL 1 9.132 -1.212 -1.431 1.00 0.00 H HETATM 46 H2 UNL 1 6.945 -2.243 0.146 1.00 0.00 H HETATM 47 H3 UNL 1 7.259 -2.462 -1.582 1.00 0.00 H HETATM 48 H4 UNL 1 7.248 -0.227 -2.128 1.00 0.00 H HETATM 49 H5 UNL 1 4.423 1.070 -0.413 1.00 0.00 H HETATM 50 H6 UNL 1 2.581 0.501 -1.291 1.00 0.00 H HETATM 51 H7 UNL 1 2.473 0.961 0.425 1.00 0.00 H HETATM 52 H8 UNL 1 1.162 -1.074 0.920 1.00 0.00 H HETATM 53 H9 UNL 1 -0.898 -1.357 0.364 1.00 0.00 H HETATM 54 H10 UNL 1 -2.734 1.938 -2.078 1.00 0.00 H HETATM 55 H11 UNL 1 -3.982 4.367 -4.055 1.00 0.00 H HETATM 56 H12 UNL 1 -6.117 4.989 -3.214 1.00 0.00 H HETATM 57 H13 UNL 1 -8.916 4.582 -2.075 1.00 0.00 H HETATM 58 H14 UNL 1 -7.487 2.942 0.252 1.00 0.00 H HETATM 59 H15 UNL 1 -2.256 -0.542 2.013 1.00 0.00 H HETATM 60 H16 UNL 1 -2.246 -3.073 4.588 1.00 0.00 H HETATM 61 H17 UNL 1 -5.665 -3.441 5.093 1.00 0.00 H HETATM 62 H18 UNL 1 -7.749 -1.617 3.267 1.00 0.00 H HETATM 63 H19 UNL 1 -6.446 -0.257 1.797 1.00 0.00 H HETATM 64 H20 UNL 1 -0.648 -0.589 -2.471 1.00 0.00 H HETATM 65 H21 UNL 1 -2.653 -1.346 -2.841 1.00 0.00 H HETATM 66 H22 UNL 1 -0.317 -3.217 -0.911 1.00 0.00 H HETATM 67 H23 UNL 1 -0.506 -3.423 -3.222 1.00 0.00 H HETATM 68 H24 UNL 1 1.979 -1.578 -1.933 1.00 0.00 H HETATM 69 H25 UNL 1 1.418 -3.169 0.366 1.00 0.00 H HETATM 70 H26 UNL 1 5.636 -0.896 1.609 1.00 0.00 H HETATM 71 H27 UNL 1 5.028 0.811 2.950 1.00 0.00 H HETATM 72 H28 UNL 1 6.394 2.019 1.169 1.00 0.00 H HETATM 73 H29 UNL 1 8.329 1.285 2.086 1.00 0.00 H HETATM 74 H30 UNL 1 8.472 0.549 -0.058 1.00 0.00 H HETATM 75 H31 UNL 1 7.189 1.714 -1.930 1.00 0.00 H CONECT 1 2 45 CONECT 2 3 46 47 CONECT 3 4 43 48 CONECT 4 5 CONECT 5 6 39 49 CONECT 6 7 CONECT 7 8 50 51 CONECT 8 9 37 52 CONECT 9 10 CONECT 10 11 33 53 CONECT 11 12 CONECT 12 13 13 23 CONECT 13 14 54 CONECT 14 15 15 21 CONECT 15 16 17 CONECT 16 55 CONECT 17 18 18 56 CONECT 18 19 20 CONECT 19 57 CONECT 20 21 21 58 CONECT 21 22 CONECT 22 23 23 CONECT 23 24 CONECT 24 25 25 32 CONECT 25 26 59 CONECT 26 27 28 28 CONECT 27 60 CONECT 28 29 30 CONECT 29 61 CONECT 30 31 32 32 CONECT 31 62 CONECT 32 63 CONECT 33 34 35 64 CONECT 34 65 CONECT 35 36 37 66 CONECT 36 67 CONECT 37 38 68 CONECT 38 69 CONECT 39 40 41 70 CONECT 40 71 CONECT 41 42 43 72 CONECT 42 73 CONECT 43 44 74 CONECT 44 75 END