COMPND HMDB0030632 HETATM 1 O1 UNL 1 3.101 3.632 1.204 1.00 0.00 O HETATM 2 C1 UNL 1 2.092 3.888 0.513 1.00 0.00 C HETATM 3 O2 UNL 1 1.529 2.827 -0.193 1.00 0.00 O HETATM 4 C2 UNL 1 2.035 1.502 -0.176 1.00 0.00 C HETATM 5 C3 UNL 1 2.764 1.277 -1.507 1.00 0.00 C HETATM 6 O3 UNL 1 4.115 1.691 -1.418 1.00 0.00 O HETATM 7 C4 UNL 1 5.166 0.738 -1.460 1.00 0.00 C HETATM 8 O4 UNL 1 6.272 1.224 -1.762 1.00 0.00 O HETATM 9 C5 UNL 1 4.979 -0.714 -1.174 1.00 0.00 C HETATM 10 C6 UNL 1 3.881 -1.290 -0.582 1.00 0.00 C HETATM 11 C7 UNL 1 3.799 -2.674 -0.512 1.00 0.00 C HETATM 12 C8 UNL 1 4.838 -3.442 -1.013 1.00 0.00 C HETATM 13 O5 UNL 1 4.866 -4.836 -0.948 1.00 0.00 O HETATM 14 C9 UNL 1 5.980 -2.877 -1.618 1.00 0.00 C HETATM 15 O6 UNL 1 7.018 -3.637 -2.123 1.00 0.00 O HETATM 16 C10 UNL 1 6.001 -1.502 -1.677 1.00 0.00 C HETATM 17 O7 UNL 1 7.130 -0.909 -2.285 1.00 0.00 O HETATM 18 C11 UNL 1 2.561 -3.420 -0.137 1.00 0.00 C HETATM 19 C12 UNL 1 1.666 -3.040 0.880 1.00 0.00 C HETATM 20 C13 UNL 1 0.578 -3.830 1.242 1.00 0.00 C HETATM 21 C14 UNL 1 0.336 -5.002 0.608 1.00 0.00 C HETATM 22 O8 UNL 1 -0.764 -5.805 0.973 1.00 0.00 O HETATM 23 C15 UNL 1 1.155 -5.410 -0.386 1.00 0.00 C HETATM 24 O9 UNL 1 0.885 -6.596 -1.013 1.00 0.00 O HETATM 25 C16 UNL 1 2.231 -4.646 -0.751 1.00 0.00 C HETATM 26 O10 UNL 1 2.994 -5.114 -1.783 1.00 0.00 O HETATM 27 C17 UNL 1 1.635 -1.709 1.538 1.00 0.00 C HETATM 28 O11 UNL 1 1.837 -1.864 2.848 1.00 0.00 O HETATM 29 O12 UNL 1 1.455 -0.437 1.147 1.00 0.00 O HETATM 30 C18 UNL 1 1.046 0.419 0.169 1.00 0.00 C HETATM 31 C19 UNL 1 -0.408 0.835 0.154 1.00 0.00 C HETATM 32 O13 UNL 1 -1.298 -0.182 -0.119 1.00 0.00 O HETATM 33 C20 UNL 1 -2.026 -0.837 -1.017 1.00 0.00 C HETATM 34 O14 UNL 1 -1.338 -1.664 -1.821 1.00 0.00 O HETATM 35 C21 UNL 1 -3.462 -0.861 -1.329 1.00 0.00 C HETATM 36 C22 UNL 1 -3.863 -1.032 -2.633 1.00 0.00 C HETATM 37 C23 UNL 1 -5.186 -1.148 -3.011 1.00 0.00 C HETATM 38 O15 UNL 1 -5.555 -1.321 -4.343 1.00 0.00 O HETATM 39 C24 UNL 1 -6.194 -1.094 -2.071 1.00 0.00 C HETATM 40 O16 UNL 1 -7.522 -1.210 -2.433 1.00 0.00 O HETATM 41 C25 UNL 1 -5.838 -0.916 -0.713 1.00 0.00 C HETATM 42 O17 UNL 1 -6.823 -0.858 0.244 1.00 0.00 O HETATM 43 C26 UNL 1 -4.544 -0.807 -0.382 1.00 0.00 C HETATM 44 C27 UNL 1 -4.117 -0.535 1.036 1.00 0.00 C HETATM 45 C28 UNL 1 -4.389 -1.442 2.016 1.00 0.00 C HETATM 46 O18 UNL 1 -5.400 -2.380 1.736 1.00 0.00 O HETATM 47 C29 UNL 1 -3.736 -1.464 3.216 1.00 0.00 C HETATM 48 O19 UNL 1 -4.040 -2.369 4.158 1.00 0.00 O HETATM 49 C30 UNL 1 -2.766 -0.505 3.378 1.00 0.00 C HETATM 50 O20 UNL 1 -2.036 -0.462 4.593 1.00 0.00 O HETATM 51 C31 UNL 1 -2.499 0.410 2.379 1.00 0.00 C HETATM 52 C32 UNL 1 -3.140 0.484 1.173 1.00 0.00 C HETATM 53 C33 UNL 1 -2.882 1.582 0.317 1.00 0.00 C HETATM 54 O21 UNL 1 -3.258 2.052 -0.818 1.00 0.00 O HETATM 55 O22 UNL 1 -1.938 2.498 0.813 1.00 0.00 O HETATM 56 C34 UNL 1 -0.725 1.754 1.286 1.00 0.00 C HETATM 57 C35 UNL 1 -1.245 1.201 2.583 1.00 0.00 C HETATM 58 O23 UNL 1 -0.304 0.311 3.158 1.00 0.00 O HETATM 59 C36 UNL 1 1.476 5.209 0.401 1.00 0.00 C HETATM 60 C37 UNL 1 1.931 6.312 1.094 1.00 0.00 C HETATM 61 C38 UNL 1 1.329 7.571 0.957 1.00 0.00 C HETATM 62 O24 UNL 1 1.862 8.625 1.700 1.00 0.00 O HETATM 63 C39 UNL 1 0.267 7.750 0.131 1.00 0.00 C HETATM 64 O25 UNL 1 -0.360 8.986 -0.033 1.00 0.00 O HETATM 65 C40 UNL 1 -0.216 6.639 -0.586 1.00 0.00 C HETATM 66 O26 UNL 1 -1.289 6.849 -1.414 1.00 0.00 O HETATM 67 C41 UNL 1 0.398 5.425 -0.427 1.00 0.00 C HETATM 68 H1 UNL 1 2.858 1.534 0.565 1.00 0.00 H HETATM 69 H2 UNL 1 2.572 0.324 -1.956 1.00 0.00 H HETATM 70 H3 UNL 1 2.322 2.029 -2.247 1.00 0.00 H HETATM 71 H4 UNL 1 3.186 -0.675 -0.009 1.00 0.00 H HETATM 72 H5 UNL 1 5.595 -5.403 -1.279 1.00 0.00 H HETATM 73 H6 UNL 1 7.148 -4.601 -2.157 1.00 0.00 H HETATM 74 H7 UNL 1 7.842 -1.521 -2.633 1.00 0.00 H HETATM 75 H8 UNL 1 -0.103 -3.567 2.064 1.00 0.00 H HETATM 76 H9 UNL 1 -0.942 -6.674 0.479 1.00 0.00 H HETATM 77 H10 UNL 1 1.433 -6.967 -1.749 1.00 0.00 H HETATM 78 H11 UNL 1 2.921 -5.914 -2.342 1.00 0.00 H HETATM 79 H12 UNL 1 1.088 -0.214 -0.860 1.00 0.00 H HETATM 80 H13 UNL 1 -0.400 1.593 -0.755 1.00 0.00 H HETATM 81 H14 UNL 1 -3.152 -1.092 -3.472 1.00 0.00 H HETATM 82 H15 UNL 1 -6.499 -1.407 -4.649 1.00 0.00 H HETATM 83 H16 UNL 1 -8.259 -1.172 -1.755 1.00 0.00 H HETATM 84 H17 UNL 1 -7.791 -0.921 0.170 1.00 0.00 H HETATM 85 H18 UNL 1 -5.620 -3.054 2.431 1.00 0.00 H HETATM 86 H19 UNL 1 -4.700 -3.085 4.156 1.00 0.00 H HETATM 87 H20 UNL 1 -2.210 -1.105 5.328 1.00 0.00 H HETATM 88 H21 UNL 1 -0.013 2.562 1.452 1.00 0.00 H HETATM 89 H22 UNL 1 -1.400 1.999 3.329 1.00 0.00 H HETATM 90 H23 UNL 1 -0.578 -0.628 2.925 1.00 0.00 H HETATM 91 H24 UNL 1 2.764 6.203 1.753 1.00 0.00 H HETATM 92 H25 UNL 1 1.517 9.542 1.680 1.00 0.00 H HETATM 93 H26 UNL 1 -0.025 9.774 0.473 1.00 0.00 H HETATM 94 H27 UNL 1 -1.641 6.052 -1.942 1.00 0.00 H HETATM 95 H28 UNL 1 0.040 4.541 -0.978 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 59 CONECT 3 4 CONECT 4 5 30 68 CONECT 5 6 69 70 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 16 CONECT 10 11 71 CONECT 11 12 12 18 CONECT 12 13 14 CONECT 13 72 CONECT 14 15 16 16 CONECT 15 73 CONECT 16 17 CONECT 17 74 CONECT 18 19 19 25 CONECT 19 20 27 CONECT 20 21 21 75 CONECT 21 22 23 CONECT 22 76 CONECT 23 24 25 25 CONECT 24 77 CONECT 25 26 CONECT 26 78 CONECT 27 28 28 29 CONECT 29 30 CONECT 30 31 79 CONECT 31 32 56 80 CONECT 32 33 CONECT 33 34 34 35 CONECT 35 36 36 43 CONECT 36 37 81 CONECT 37 38 39 39 CONECT 38 82 CONECT 39 40 41 CONECT 40 83 CONECT 41 42 43 43 CONECT 42 84 CONECT 43 44 CONECT 44 45 45 52 CONECT 45 46 47 CONECT 46 85 CONECT 47 48 49 49 CONECT 48 86 CONECT 49 50 51 CONECT 50 87 CONECT 51 52 52 57 CONECT 52 53 CONECT 53 54 54 55 CONECT 55 56 CONECT 56 57 88 CONECT 57 58 89 CONECT 58 90 CONECT 59 60 60 67 CONECT 60 61 91 CONECT 61 62 63 63 CONECT 62 92 CONECT 63 64 65 CONECT 64 93 CONECT 65 66 67 67 CONECT 66 94 CONECT 67 95 END