COMPND HMDB0037980 HETATM 1 O1 UNL 1 6.997 1.487 -2.439 1.00 0.00 O HETATM 2 C1 UNL 1 6.946 2.466 -1.444 1.00 0.00 C HETATM 3 C2 UNL 1 5.554 2.965 -1.287 1.00 0.00 C HETATM 4 O2 UNL 1 4.655 1.956 -0.934 1.00 0.00 O HETATM 5 C3 UNL 1 3.333 2.478 -0.924 1.00 0.00 C HETATM 6 O3 UNL 1 2.480 1.360 -0.793 1.00 0.00 O HETATM 7 C4 UNL 1 2.311 0.517 -1.884 1.00 0.00 C HETATM 8 C5 UNL 1 2.961 0.665 -3.084 1.00 0.00 C HETATM 9 C6 UNL 1 2.758 -0.215 -4.143 1.00 0.00 C HETATM 10 O4 UNL 1 3.434 -0.011 -5.308 1.00 0.00 O HETATM 11 C7 UNL 1 1.889 -1.251 -3.979 1.00 0.00 C HETATM 12 C8 UNL 1 1.217 -1.410 -2.748 1.00 0.00 C HETATM 13 O5 UNL 1 0.390 -2.377 -2.558 1.00 0.00 O1+ HETATM 14 C9 UNL 1 -0.292 -2.617 -1.457 1.00 0.00 C HETATM 15 C10 UNL 1 -1.171 -3.783 -1.485 1.00 0.00 C HETATM 16 C11 UNL 1 -1.044 -4.652 -2.575 1.00 0.00 C HETATM 17 C12 UNL 1 -1.821 -5.753 -2.733 1.00 0.00 C HETATM 18 C13 UNL 1 -2.785 -6.046 -1.788 1.00 0.00 C HETATM 19 O6 UNL 1 -3.587 -7.166 -1.934 1.00 0.00 O HETATM 20 C14 UNL 1 -2.939 -5.206 -0.694 1.00 0.00 C HETATM 21 O7 UNL 1 -3.910 -5.530 0.226 1.00 0.00 O HETATM 22 C15 UNL 1 -2.131 -4.082 -0.553 1.00 0.00 C HETATM 23 C16 UNL 1 -0.139 -1.773 -0.362 1.00 0.00 C HETATM 24 O8 UNL 1 -0.835 -2.002 0.778 1.00 0.00 O HETATM 25 C17 UNL 1 -0.876 -1.218 1.957 1.00 0.00 C HETATM 26 O9 UNL 1 -0.419 -1.786 3.081 1.00 0.00 O HETATM 27 C18 UNL 1 -1.164 -2.322 4.044 1.00 0.00 C HETATM 28 C19 UNL 1 -0.374 -2.326 5.340 1.00 0.00 C HETATM 29 O10 UNL 1 0.024 -1.079 5.759 1.00 0.00 O HETATM 30 C20 UNL 1 -2.550 -1.743 4.250 1.00 0.00 C HETATM 31 O11 UNL 1 -2.539 -0.462 4.775 1.00 0.00 O HETATM 32 C21 UNL 1 -3.120 -1.632 2.833 1.00 0.00 C HETATM 33 O12 UNL 1 -4.463 -1.296 2.853 1.00 0.00 O HETATM 34 C22 UNL 1 -2.268 -0.624 2.123 1.00 0.00 C HETATM 35 O13 UNL 1 -2.788 -0.314 0.858 1.00 0.00 O HETATM 36 C23 UNL 1 -3.083 1.031 0.682 1.00 0.00 C HETATM 37 O14 UNL 1 -2.191 1.615 -0.226 1.00 0.00 O HETATM 38 C24 UNL 1 -2.662 1.559 -1.525 1.00 0.00 C HETATM 39 C25 UNL 1 -3.803 2.542 -1.722 1.00 0.00 C HETATM 40 O15 UNL 1 -3.205 3.789 -1.981 1.00 0.00 O HETATM 41 C26 UNL 1 -4.585 2.616 -0.443 1.00 0.00 C HETATM 42 O16 UNL 1 -5.925 2.867 -0.818 1.00 0.00 O HETATM 43 C27 UNL 1 -4.483 1.284 0.265 1.00 0.00 C HETATM 44 O17 UNL 1 -5.394 1.294 1.309 1.00 0.00 O HETATM 45 C28 UNL 1 0.737 -0.718 -0.502 1.00 0.00 C HETATM 46 C29 UNL 1 1.425 -0.534 -1.711 1.00 0.00 C HETATM 47 C30 UNL 1 3.131 3.533 0.097 1.00 0.00 C HETATM 48 O18 UNL 1 2.705 4.705 -0.541 1.00 0.00 O HETATM 49 C31 UNL 1 4.449 3.850 0.768 1.00 0.00 C HETATM 50 O19 UNL 1 4.806 2.804 1.618 1.00 0.00 O HETATM 51 C32 UNL 1 5.533 4.083 -0.268 1.00 0.00 C HETATM 52 O20 UNL 1 5.465 5.309 -0.886 1.00 0.00 O HETATM 53 H1 UNL 1 7.896 1.048 -2.402 1.00 0.00 H HETATM 54 H2 UNL 1 7.666 3.258 -1.710 1.00 0.00 H HETATM 55 H3 UNL 1 7.331 1.998 -0.505 1.00 0.00 H HETATM 56 H4 UNL 1 5.205 3.392 -2.245 1.00 0.00 H HETATM 57 H5 UNL 1 3.217 2.898 -1.944 1.00 0.00 H HETATM 58 H6 UNL 1 3.643 1.477 -3.206 1.00 0.00 H HETATM 59 H7 UNL 1 4.346 -0.448 -5.436 1.00 0.00 H HETATM 60 H8 UNL 1 1.700 -1.953 -4.758 1.00 0.00 H HETATM 61 H9 UNL 1 -0.301 -4.466 -3.343 1.00 0.00 H HETATM 62 H10 UNL 1 -1.692 -6.414 -3.600 1.00 0.00 H HETATM 63 H11 UNL 1 -3.426 -7.753 -2.754 1.00 0.00 H HETATM 64 H12 UNL 1 -4.093 -4.982 1.060 1.00 0.00 H HETATM 65 H13 UNL 1 -2.280 -3.452 0.288 1.00 0.00 H HETATM 66 H14 UNL 1 -0.216 -0.310 1.747 1.00 0.00 H HETATM 67 H15 UNL 1 -1.342 -3.408 3.828 1.00 0.00 H HETATM 68 H16 UNL 1 0.538 -2.944 5.235 1.00 0.00 H HETATM 69 H17 UNL 1 -1.019 -2.854 6.094 1.00 0.00 H HETATM 70 H18 UNL 1 -0.045 -1.054 6.751 1.00 0.00 H HETATM 71 H19 UNL 1 -3.135 -2.461 4.859 1.00 0.00 H HETATM 72 H20 UNL 1 -1.702 0.015 4.689 1.00 0.00 H HETATM 73 H21 UNL 1 -3.052 -2.649 2.404 1.00 0.00 H HETATM 74 H22 UNL 1 -5.039 -1.821 2.281 1.00 0.00 H HETATM 75 H23 UNL 1 -2.172 0.269 2.752 1.00 0.00 H HETATM 76 H24 UNL 1 -2.876 1.545 1.638 1.00 0.00 H HETATM 77 H25 UNL 1 -2.943 0.527 -1.859 1.00 0.00 H HETATM 78 H26 UNL 1 -1.838 1.884 -2.188 1.00 0.00 H HETATM 79 H27 UNL 1 -4.366 2.250 -2.602 1.00 0.00 H HETATM 80 H28 UNL 1 -3.362 4.060 -2.925 1.00 0.00 H HETATM 81 H29 UNL 1 -4.247 3.431 0.233 1.00 0.00 H HETATM 82 H30 UNL 1 -6.134 3.817 -0.638 1.00 0.00 H HETATM 83 H31 UNL 1 -4.872 0.538 -0.465 1.00 0.00 H HETATM 84 H32 UNL 1 -5.102 2.061 1.897 1.00 0.00 H HETATM 85 H33 UNL 1 0.954 -0.003 0.252 1.00 0.00 H HETATM 86 H34 UNL 1 2.396 3.232 0.887 1.00 0.00 H HETATM 87 H35 UNL 1 2.316 5.347 0.125 1.00 0.00 H HETATM 88 H36 UNL 1 4.379 4.767 1.381 1.00 0.00 H HETATM 89 H37 UNL 1 4.614 3.051 2.537 1.00 0.00 H HETATM 90 H38 UNL 1 6.502 4.048 0.278 1.00 0.00 H HETATM 91 H39 UNL 1 5.897 5.207 -1.788 1.00 0.00 H CONECT 1 2 53 CONECT 2 3 54 55 CONECT 3 4 51 56 CONECT 4 5 CONECT 5 6 47 57 CONECT 6 7 CONECT 7 8 8 46 CONECT 8 9 58 CONECT 9 10 11 11 CONECT 10 59 CONECT 11 12 60 CONECT 12 13 13 46 CONECT 13 14 CONECT 14 15 23 23 CONECT 15 16 16 22 CONECT 16 17 61 CONECT 17 18 18 62 CONECT 18 19 20 CONECT 19 63 CONECT 20 21 22 22 CONECT 21 64 CONECT 22 65 CONECT 23 24 45 CONECT 24 25 CONECT 25 26 34 66 CONECT 26 27 CONECT 27 28 30 67 CONECT 28 29 68 69 CONECT 29 70 CONECT 30 31 32 71 CONECT 31 72 CONECT 32 33 34 73 CONECT 33 74 CONECT 34 35 75 CONECT 35 36 CONECT 36 37 43 76 CONECT 37 38 CONECT 38 39 77 78 CONECT 39 40 41 79 CONECT 40 80 CONECT 41 42 43 81 CONECT 42 82 CONECT 43 44 83 CONECT 44 84 CONECT 45 46 46 85 CONECT 47 48 49 86 CONECT 48 87 CONECT 49 50 51 88 CONECT 50 89 CONECT 51 52 90 CONECT 52 91 END