COMPND HMDB0015351 HETATM 1 C1 UNL 1 -1.731 -2.371 2.665 1.00 0.00 C HETATM 2 O1 UNL 1 -2.463 -2.672 1.543 1.00 0.00 O HETATM 3 C2 UNL 1 -1.700 -2.816 0.389 1.00 0.00 C HETATM 4 C3 UNL 1 -1.730 -4.247 -0.084 1.00 0.00 C HETATM 5 C4 UNL 1 -0.891 -5.169 0.382 1.00 0.00 C HETATM 6 O2 UNL 1 0.386 -4.845 0.631 1.00 0.00 O HETATM 7 C5 UNL 1 1.587 -4.954 0.000 1.00 0.00 C HETATM 8 C6 UNL 1 2.211 -6.297 0.333 1.00 0.00 C HETATM 9 O3 UNL 1 1.598 -4.862 -1.409 1.00 0.00 O HETATM 10 C7 UNL 1 1.784 -3.508 -1.665 1.00 0.00 C HETATM 11 C8 UNL 1 1.402 -2.882 -2.828 1.00 0.00 C HETATM 12 C9 UNL 1 0.748 -3.562 -3.976 1.00 0.00 C HETATM 13 C10 UNL 1 1.645 -1.523 -2.954 1.00 0.00 C HETATM 14 O4 UNL 1 1.284 -0.922 -4.058 1.00 0.00 O HETATM 15 C11 UNL 1 2.275 -0.883 -1.858 1.00 0.00 C HETATM 16 C12 UNL 1 2.498 0.478 -2.011 1.00 0.00 C HETATM 17 O5 UNL 1 2.078 1.048 -3.242 1.00 0.00 O HETATM 18 C13 UNL 1 3.107 1.318 -1.044 1.00 0.00 C HETATM 19 C14 UNL 1 3.493 0.689 0.113 1.00 0.00 C HETATM 20 C15 UNL 1 3.268 -0.673 0.264 1.00 0.00 C HETATM 21 N1 UNL 1 3.796 -0.932 1.520 1.00 0.00 N HETATM 22 C16 UNL 1 4.289 0.061 2.111 1.00 0.00 C HETATM 23 C17 UNL 1 4.908 0.170 3.362 1.00 0.00 C HETATM 24 C18 UNL 1 5.391 1.373 3.803 1.00 0.00 C HETATM 25 C19 UNL 1 6.054 1.560 5.114 1.00 0.00 C HETATM 26 C20 UNL 1 5.238 2.439 2.966 1.00 0.00 C HETATM 27 C21 UNL 1 4.628 2.249 1.774 1.00 0.00 C HETATM 28 N2 UNL 1 4.135 1.085 1.297 1.00 0.00 N HETATM 29 C22 UNL 1 2.661 -1.506 -0.690 1.00 0.00 C HETATM 30 C23 UNL 1 2.403 -2.861 -0.600 1.00 0.00 C HETATM 31 C24 UNL 1 2.607 -3.896 0.364 1.00 0.00 C HETATM 32 O6 UNL 1 3.332 -4.182 1.363 1.00 0.00 O HETATM 33 N3 UNL 1 3.106 2.641 -1.566 1.00 0.00 N HETATM 34 C25 UNL 1 2.916 3.793 -1.081 1.00 0.00 C HETATM 35 O7 UNL 1 3.504 4.949 -1.676 1.00 0.00 O HETATM 36 C26 UNL 1 2.114 4.110 0.093 1.00 0.00 C HETATM 37 C27 UNL 1 2.334 5.399 0.834 1.00 0.00 C HETATM 38 C28 UNL 1 1.184 3.308 0.568 1.00 0.00 C HETATM 39 C29 UNL 1 0.395 2.404 -0.229 1.00 0.00 C HETATM 40 C30 UNL 1 -0.286 2.799 -1.265 1.00 0.00 C HETATM 41 C31 UNL 1 -1.209 3.928 -1.262 1.00 0.00 C HETATM 42 C32 UNL 1 -1.160 4.857 -0.112 1.00 0.00 C HETATM 43 C33 UNL 1 -2.618 3.305 -1.343 1.00 0.00 C HETATM 44 O8 UNL 1 -3.565 4.295 -1.521 1.00 0.00 O HETATM 45 C34 UNL 1 -2.903 2.384 -0.197 1.00 0.00 C HETATM 46 C35 UNL 1 -4.292 2.504 0.369 1.00 0.00 C HETATM 47 C36 UNL 1 -2.589 0.938 -0.457 1.00 0.00 C HETATM 48 O9 UNL 1 -2.130 0.379 0.737 1.00 0.00 O HETATM 49 C37 UNL 1 -3.742 0.108 -0.916 1.00 0.00 C HETATM 50 C38 UNL 1 -3.951 0.128 -2.394 1.00 0.00 C HETATM 51 C39 UNL 1 -3.577 -1.317 -0.394 1.00 0.00 C HETATM 52 O10 UNL 1 -3.947 -1.273 0.961 1.00 0.00 O HETATM 53 C40 UNL 1 -5.090 -1.830 1.487 1.00 0.00 C HETATM 54 C41 UNL 1 -5.331 -1.693 2.950 1.00 0.00 C HETATM 55 O11 UNL 1 -5.876 -2.427 0.721 1.00 0.00 O HETATM 56 C42 UNL 1 -2.234 -1.910 -0.666 1.00 0.00 C HETATM 57 C43 UNL 1 -2.357 -2.672 -1.991 1.00 0.00 C HETATM 58 H1 UNL 1 -2.462 -2.281 3.508 1.00 0.00 H HETATM 59 H2 UNL 1 -1.198 -1.425 2.581 1.00 0.00 H HETATM 60 H3 UNL 1 -1.080 -3.227 2.941 1.00 0.00 H HETATM 61 H4 UNL 1 -0.637 -2.638 0.657 1.00 0.00 H HETATM 62 H5 UNL 1 -2.485 -4.476 -0.826 1.00 0.00 H HETATM 63 H6 UNL 1 -1.383 -6.155 0.516 1.00 0.00 H HETATM 64 H7 UNL 1 1.728 -7.046 -0.357 1.00 0.00 H HETATM 65 H8 UNL 1 1.878 -6.558 1.358 1.00 0.00 H HETATM 66 H9 UNL 1 3.313 -6.290 0.215 1.00 0.00 H HETATM 67 H10 UNL 1 0.155 -2.831 -4.558 1.00 0.00 H HETATM 68 H11 UNL 1 1.548 -3.931 -4.683 1.00 0.00 H HETATM 69 H12 UNL 1 0.160 -4.447 -3.675 1.00 0.00 H HETATM 70 H13 UNL 1 1.188 -0.216 -4.620 1.00 0.00 H HETATM 71 H14 UNL 1 2.174 2.003 -3.491 1.00 0.00 H HETATM 72 H15 UNL 1 5.011 -0.700 3.997 1.00 0.00 H HETATM 73 H16 UNL 1 5.360 1.878 5.912 1.00 0.00 H HETATM 74 H17 UNL 1 6.837 2.314 5.002 1.00 0.00 H HETATM 75 H18 UNL 1 6.540 0.590 5.360 1.00 0.00 H HETATM 76 H19 UNL 1 5.598 3.402 3.263 1.00 0.00 H HETATM 77 H20 UNL 1 4.536 3.106 1.120 1.00 0.00 H HETATM 78 H21 UNL 1 3.093 5.257 -2.534 1.00 0.00 H HETATM 79 H22 UNL 1 3.439 5.574 0.936 1.00 0.00 H HETATM 80 H23 UNL 1 1.901 5.352 1.850 1.00 0.00 H HETATM 81 H24 UNL 1 1.941 6.264 0.263 1.00 0.00 H HETATM 82 H25 UNL 1 1.023 3.325 1.653 1.00 0.00 H HETATM 83 H26 UNL 1 0.347 1.314 0.036 1.00 0.00 H HETATM 84 H27 UNL 1 -0.158 2.227 -2.212 1.00 0.00 H HETATM 85 H28 UNL 1 -1.148 4.546 -2.192 1.00 0.00 H HETATM 86 H29 UNL 1 -0.339 5.619 -0.190 1.00 0.00 H HETATM 87 H30 UNL 1 -2.146 5.388 0.042 1.00 0.00 H HETATM 88 H31 UNL 1 -0.993 4.314 0.836 1.00 0.00 H HETATM 89 H32 UNL 1 -2.605 2.686 -2.275 1.00 0.00 H HETATM 90 H33 UNL 1 -3.920 4.551 -0.652 1.00 0.00 H HETATM 91 H34 UNL 1 -2.216 2.717 0.637 1.00 0.00 H HETATM 92 H35 UNL 1 -4.395 1.684 1.123 1.00 0.00 H HETATM 93 H36 UNL 1 -5.068 2.454 -0.399 1.00 0.00 H HETATM 94 H37 UNL 1 -4.392 3.443 0.989 1.00 0.00 H HETATM 95 H38 UNL 1 -1.784 0.803 -1.207 1.00 0.00 H HETATM 96 H39 UNL 1 -2.433 0.868 1.538 1.00 0.00 H HETATM 97 H40 UNL 1 -4.718 0.450 -0.458 1.00 0.00 H HETATM 98 H41 UNL 1 -3.022 0.353 -2.962 1.00 0.00 H HETATM 99 H42 UNL 1 -4.407 -0.833 -2.699 1.00 0.00 H HETATM 100 H43 UNL 1 -4.707 0.908 -2.649 1.00 0.00 H HETATM 101 H44 UNL 1 -4.405 -1.888 -0.902 1.00 0.00 H HETATM 102 H45 UNL 1 -4.733 -0.856 3.367 1.00 0.00 H HETATM 103 H46 UNL 1 -6.400 -1.461 3.129 1.00 0.00 H HETATM 104 H47 UNL 1 -4.998 -2.614 3.445 1.00 0.00 H HETATM 105 H48 UNL 1 -1.437 -1.139 -0.877 1.00 0.00 H HETATM 106 H49 UNL 1 -1.482 -3.336 -2.155 1.00 0.00 H HETATM 107 H50 UNL 1 -2.274 -1.909 -2.813 1.00 0.00 H HETATM 108 H51 UNL 1 -3.333 -3.148 -2.117 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 CONECT 3 4 56 61 CONECT 4 5 5 62 CONECT 5 6 63 CONECT 6 7 CONECT 7 8 9 31 CONECT 8 64 65 66 CONECT 9 10 CONECT 10 11 11 30 CONECT 11 12 13 CONECT 12 67 68 69 CONECT 13 14 15 15 CONECT 14 70 CONECT 15 16 29 CONECT 16 17 18 18 CONECT 17 71 CONECT 18 19 33 CONECT 19 20 20 28 CONECT 20 21 29 CONECT 21 22 22 CONECT 22 23 28 CONECT 23 24 24 72 CONECT 24 25 26 CONECT 25 73 74 75 CONECT 26 27 27 76 CONECT 27 28 77 CONECT 29 30 30 CONECT 30 31 CONECT 31 32 32 CONECT 33 34 34 CONECT 34 35 36 CONECT 35 78 CONECT 36 37 38 38 CONECT 37 79 80 81 CONECT 38 39 82 CONECT 39 40 40 83 CONECT 40 41 84 CONECT 41 42 43 85 CONECT 42 86 87 88 CONECT 43 44 45 89 CONECT 44 90 CONECT 45 46 47 91 CONECT 46 92 93 94 CONECT 47 48 49 95 CONECT 48 96 CONECT 49 50 51 97 CONECT 50 98 99 100 CONECT 51 52 56 101 CONECT 52 53 CONECT 53 54 55 55 CONECT 54 102 103 104 CONECT 56 57 105 CONECT 57 106 107 108 END