COMPND HMDB0014681 HETATM 1 C1 UNL 1 -8.366 2.864 -1.477 1.00 0.00 C HETATM 2 C2 UNL 1 -7.397 1.893 -2.083 1.00 0.00 C HETATM 3 C3 UNL 1 -6.128 1.826 -1.249 1.00 0.00 C HETATM 4 O1 UNL 1 -5.616 3.146 -1.263 1.00 0.00 O HETATM 5 C4 UNL 1 -5.152 0.960 -2.017 1.00 0.00 C HETATM 6 C5 UNL 1 -4.134 0.518 -0.979 1.00 0.00 C HETATM 7 C6 UNL 1 -4.929 -0.305 0.010 1.00 0.00 C HETATM 8 N1 UNL 1 -5.498 0.668 0.872 1.00 0.00 N HETATM 9 C7 UNL 1 -4.867 1.181 1.964 1.00 0.00 C HETATM 10 C8 UNL 1 -3.348 1.283 2.022 1.00 0.00 C HETATM 11 C9 UNL 1 -2.700 -0.006 1.768 1.00 0.00 C HETATM 12 C10 UNL 1 -2.097 -0.534 0.691 1.00 0.00 C HETATM 13 N2 UNL 1 -1.787 -1.832 0.959 1.00 0.00 N HETATM 14 C11 UNL 1 -2.164 -2.177 2.195 1.00 0.00 C HETATM 15 C12 UNL 1 -2.073 -3.353 2.934 1.00 0.00 C HETATM 16 C13 UNL 1 -2.556 -3.426 4.219 1.00 0.00 C HETATM 17 C14 UNL 1 -3.137 -2.311 4.776 1.00 0.00 C HETATM 18 C15 UNL 1 -3.212 -1.164 4.020 1.00 0.00 C HETATM 19 C16 UNL 1 -2.733 -1.062 2.720 1.00 0.00 C HETATM 20 C17 UNL 1 -1.796 0.047 -0.656 1.00 0.00 C HETATM 21 C18 UNL 1 -1.508 1.525 -0.569 1.00 0.00 C HETATM 22 O2 UNL 1 -0.844 1.933 0.389 1.00 0.00 O HETATM 23 O3 UNL 1 -1.962 2.386 -1.513 1.00 0.00 O HETATM 24 C19 UNL 1 -1.646 3.777 -1.360 1.00 0.00 C HETATM 25 C20 UNL 1 -0.442 -0.375 -1.172 1.00 0.00 C HETATM 26 C21 UNL 1 0.456 -1.051 -0.386 1.00 0.00 C HETATM 27 C22 UNL 1 1.743 -1.381 -0.832 1.00 0.00 C HETATM 28 C23 UNL 1 2.106 -1.009 -2.095 1.00 0.00 C HETATM 29 C24 UNL 1 1.209 -0.316 -2.907 1.00 0.00 C HETATM 30 C25 UNL 1 -0.061 -0.004 -2.435 1.00 0.00 C HETATM 31 O4 UNL 1 -0.939 0.683 -3.236 1.00 0.00 O HETATM 32 C26 UNL 1 -0.550 1.067 -4.537 1.00 0.00 C HETATM 33 N3 UNL 1 3.428 -1.459 -2.347 1.00 0.00 N HETATM 34 C27 UNL 1 4.041 -1.558 -3.601 1.00 0.00 C HETATM 35 O5 UNL 1 3.448 -1.242 -4.650 1.00 0.00 O HETATM 36 C28 UNL 1 4.009 -1.798 -1.073 1.00 0.00 C HETATM 37 C29 UNL 1 5.065 -0.863 -0.620 1.00 0.00 C HETATM 38 O6 UNL 1 6.176 -1.632 -0.245 1.00 0.00 O HETATM 39 C30 UNL 1 5.433 0.004 -1.804 1.00 0.00 C HETATM 40 O7 UNL 1 6.589 -0.077 -2.298 1.00 0.00 O HETATM 41 O8 UNL 1 4.499 0.875 -2.329 1.00 0.00 O HETATM 42 C31 UNL 1 4.771 1.722 -3.432 1.00 0.00 C HETATM 43 C32 UNL 1 4.530 0.005 0.478 1.00 0.00 C HETATM 44 O9 UNL 1 5.222 1.161 0.725 1.00 0.00 O HETATM 45 C33 UNL 1 4.821 2.464 0.525 1.00 0.00 C HETATM 46 C34 UNL 1 5.633 3.664 0.816 1.00 0.00 C HETATM 47 O10 UNL 1 3.684 2.621 0.064 1.00 0.00 O HETATM 48 C35 UNL 1 4.167 -0.863 1.649 1.00 0.00 C HETATM 49 C36 UNL 1 3.730 0.012 2.801 1.00 0.00 C HETATM 50 C37 UNL 1 4.745 0.953 3.330 1.00 0.00 C HETATM 51 C38 UNL 1 5.331 -1.661 2.129 1.00 0.00 C HETATM 52 C39 UNL 1 5.098 -2.789 2.768 1.00 0.00 C HETATM 53 C40 UNL 1 3.724 -3.254 3.005 1.00 0.00 C HETATM 54 N4 UNL 1 2.776 -2.883 2.030 1.00 0.00 N HETATM 55 C41 UNL 1 2.437 -3.975 1.193 1.00 0.00 C HETATM 56 C42 UNL 1 2.548 -3.562 -0.228 1.00 0.00 C HETATM 57 C43 UNL 1 2.889 -2.104 -0.157 1.00 0.00 C HETATM 58 C44 UNL 1 2.987 -1.720 1.262 1.00 0.00 C HETATM 59 C45 UNL 1 -2.949 -0.201 -1.577 1.00 0.00 C HETATM 60 C46 UNL 1 -6.422 1.461 0.137 1.00 0.00 C HETATM 61 H1 UNL 1 -9.130 3.124 -2.246 1.00 0.00 H HETATM 62 H2 UNL 1 -7.837 3.813 -1.235 1.00 0.00 H HETATM 63 H3 UNL 1 -8.832 2.494 -0.561 1.00 0.00 H HETATM 64 H4 UNL 1 -7.112 2.257 -3.092 1.00 0.00 H HETATM 65 H5 UNL 1 -7.856 0.896 -2.219 1.00 0.00 H HETATM 66 H6 UNL 1 -5.366 3.405 -2.186 1.00 0.00 H HETATM 67 H7 UNL 1 -4.659 1.575 -2.801 1.00 0.00 H HETATM 68 H8 UNL 1 -5.663 0.069 -2.419 1.00 0.00 H HETATM 69 H9 UNL 1 -3.768 1.455 -0.558 1.00 0.00 H HETATM 70 H10 UNL 1 -4.436 -1.163 0.431 1.00 0.00 H HETATM 71 H11 UNL 1 -5.828 -0.765 -0.525 1.00 0.00 H HETATM 72 H12 UNL 1 -5.213 2.244 2.152 1.00 0.00 H HETATM 73 H13 UNL 1 -5.178 0.638 2.883 1.00 0.00 H HETATM 74 H14 UNL 1 -3.176 1.556 3.109 1.00 0.00 H HETATM 75 H15 UNL 1 -2.977 2.177 1.544 1.00 0.00 H HETATM 76 H16 UNL 1 -1.353 -2.576 0.332 1.00 0.00 H HETATM 77 H17 UNL 1 -1.610 -4.204 2.458 1.00 0.00 H HETATM 78 H18 UNL 1 -2.465 -4.351 4.752 1.00 0.00 H HETATM 79 H19 UNL 1 -3.538 -2.315 5.797 1.00 0.00 H HETATM 80 H20 UNL 1 -3.673 -0.304 4.487 1.00 0.00 H HETATM 81 H21 UNL 1 -1.957 4.037 -0.307 1.00 0.00 H HETATM 82 H22 UNL 1 -2.179 4.422 -2.057 1.00 0.00 H HETATM 83 H23 UNL 1 -0.538 3.922 -1.359 1.00 0.00 H HETATM 84 H24 UNL 1 0.277 -1.311 0.640 1.00 0.00 H HETATM 85 H25 UNL 1 1.455 -0.003 -3.902 1.00 0.00 H HETATM 86 H26 UNL 1 -1.382 1.545 -5.092 1.00 0.00 H HETATM 87 H27 UNL 1 0.352 1.740 -4.506 1.00 0.00 H HETATM 88 H28 UNL 1 -0.242 0.150 -5.077 1.00 0.00 H HETATM 89 H29 UNL 1 5.056 -1.917 -3.672 1.00 0.00 H HETATM 90 H30 UNL 1 4.527 -2.797 -1.280 1.00 0.00 H HETATM 91 H31 UNL 1 6.329 -2.292 -0.960 1.00 0.00 H HETATM 92 H32 UNL 1 4.812 2.760 -3.040 1.00 0.00 H HETATM 93 H33 UNL 1 3.922 1.642 -4.130 1.00 0.00 H HETATM 94 H34 UNL 1 5.753 1.497 -3.900 1.00 0.00 H HETATM 95 H35 UNL 1 3.518 0.349 0.071 1.00 0.00 H HETATM 96 H36 UNL 1 6.639 3.304 1.123 1.00 0.00 H HETATM 97 H37 UNL 1 5.237 4.286 1.616 1.00 0.00 H HETATM 98 H38 UNL 1 5.784 4.210 -0.138 1.00 0.00 H HETATM 99 H39 UNL 1 3.316 -0.622 3.645 1.00 0.00 H HETATM 100 H40 UNL 1 2.826 0.630 2.515 1.00 0.00 H HETATM 101 H41 UNL 1 5.746 0.907 2.910 1.00 0.00 H HETATM 102 H42 UNL 1 4.400 2.023 3.294 1.00 0.00 H HETATM 103 H43 UNL 1 4.846 0.789 4.461 1.00 0.00 H HETATM 104 H44 UNL 1 6.365 -1.362 1.994 1.00 0.00 H HETATM 105 H45 UNL 1 5.980 -3.366 3.114 1.00 0.00 H HETATM 106 H46 UNL 1 3.785 -4.384 3.018 1.00 0.00 H HETATM 107 H47 UNL 1 3.385 -3.032 4.064 1.00 0.00 H HETATM 108 H48 UNL 1 1.419 -4.356 1.432 1.00 0.00 H HETATM 109 H49 UNL 1 3.114 -4.857 1.354 1.00 0.00 H HETATM 110 H50 UNL 1 3.315 -4.128 -0.800 1.00 0.00 H HETATM 111 H51 UNL 1 1.570 -3.740 -0.730 1.00 0.00 H HETATM 112 H52 UNL 1 2.089 -1.052 1.477 1.00 0.00 H HETATM 113 H53 UNL 1 -2.835 0.204 -2.563 1.00 0.00 H HETATM 114 H54 UNL 1 -3.266 -1.275 -1.556 1.00 0.00 H HETATM 115 H55 UNL 1 -6.620 2.386 0.747 1.00 0.00 H HETATM 116 H56 UNL 1 -7.413 0.915 0.171 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 64 65 CONECT 3 4 5 60 CONECT 4 66 CONECT 5 6 67 68 CONECT 6 7 59 69 CONECT 7 8 70 71 CONECT 8 9 60 CONECT 9 10 72 73 CONECT 10 11 74 75 CONECT 11 12 12 19 CONECT 12 13 20 CONECT 13 14 76 CONECT 14 15 15 19 CONECT 15 16 77 CONECT 16 17 17 78 CONECT 17 18 79 CONECT 18 19 19 80 CONECT 20 21 25 59 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 81 82 83 CONECT 25 26 26 30 CONECT 26 27 84 CONECT 27 28 28 57 CONECT 28 29 33 CONECT 29 30 30 85 CONECT 30 31 CONECT 31 32 CONECT 32 86 87 88 CONECT 33 34 36 CONECT 34 35 35 89 CONECT 36 37 57 90 CONECT 37 38 39 43 CONECT 38 91 CONECT 39 40 40 41 CONECT 41 42 CONECT 42 92 93 94 CONECT 43 44 48 95 CONECT 44 45 CONECT 45 46 47 47 CONECT 46 96 97 98 CONECT 48 49 51 58 CONECT 49 50 99 100 CONECT 50 101 102 103 CONECT 51 52 52 104 CONECT 52 53 105 CONECT 53 54 106 107 CONECT 54 55 58 CONECT 55 56 108 109 CONECT 56 57 110 111 CONECT 57 58 CONECT 58 112 CONECT 59 113 114 CONECT 60 115 116 END