COMPND HMDB0002865 HETATM 1 C1 UNL 1 -7.510 4.602 0.458 1.00 0.00 C HETATM 2 C2 UNL 1 -6.835 3.214 0.573 1.00 0.00 C HETATM 3 C3 UNL 1 -6.621 2.717 -0.821 1.00 0.00 C HETATM 4 C4 UNL 1 -8.022 2.660 -1.461 1.00 0.00 C HETATM 5 C5 UNL 1 -6.076 1.266 -0.865 1.00 0.00 C HETATM 6 N1 UNL 1 -7.020 0.366 -0.232 1.00 0.00 N HETATM 7 C6 UNL 1 -6.898 -0.922 0.242 1.00 0.00 C HETATM 8 O1 UNL 1 -7.603 -1.821 -0.391 1.00 0.00 O HETATM 9 C7 UNL 1 -6.084 -1.452 1.368 1.00 0.00 C HETATM 10 C8 UNL 1 -6.469 -0.879 2.706 1.00 0.00 C HETATM 11 C9 UNL 1 -7.915 -1.248 2.949 1.00 0.00 C HETATM 12 C10 UNL 1 -8.951 -0.452 2.567 1.00 0.00 C HETATM 13 C11 UNL 1 -10.239 -0.849 2.832 1.00 0.00 C HETATM 14 C12 UNL 1 -10.554 -2.046 3.484 1.00 0.00 C HETATM 15 O2 UNL 1 -11.872 -2.392 3.723 1.00 0.00 O HETATM 16 C13 UNL 1 -9.483 -2.838 3.860 1.00 0.00 C HETATM 17 C14 UNL 1 -8.200 -2.422 3.585 1.00 0.00 C HETATM 18 N2 UNL 1 -4.692 -1.495 1.078 1.00 0.00 N HETATM 19 C15 UNL 1 -3.583 -1.482 1.913 1.00 0.00 C HETATM 20 O3 UNL 1 -2.646 -2.349 1.700 1.00 0.00 O HETATM 21 C16 UNL 1 -3.298 -0.590 3.059 1.00 0.00 C HETATM 22 N3 UNL 1 -2.997 -1.457 4.198 1.00 0.00 N HETATM 23 C17 UNL 1 -2.074 0.279 2.844 1.00 0.00 C HETATM 24 S1 UNL 1 -0.730 -0.624 2.039 1.00 0.00 S HETATM 25 S2 UNL 1 0.967 0.568 1.762 1.00 0.00 S HETATM 26 C18 UNL 1 2.124 -0.080 0.487 1.00 0.00 C HETATM 27 C19 UNL 1 2.907 1.014 -0.094 1.00 0.00 C HETATM 28 C20 UNL 1 3.931 0.773 -1.090 1.00 0.00 C HETATM 29 O4 UNL 1 4.242 1.783 -1.888 1.00 0.00 O HETATM 30 N4 UNL 1 4.679 -0.382 -1.371 1.00 0.00 N HETATM 31 C21 UNL 1 4.662 -1.732 -0.852 1.00 0.00 C HETATM 32 C22 UNL 1 4.909 -2.579 -2.108 1.00 0.00 C HETATM 33 C23 UNL 1 5.397 -1.623 -3.176 1.00 0.00 C HETATM 34 C24 UNL 1 5.788 -0.418 -2.366 1.00 0.00 C HETATM 35 C25 UNL 1 7.094 -0.639 -1.749 1.00 0.00 C HETATM 36 O5 UNL 1 8.002 -1.093 -2.550 1.00 0.00 O HETATM 37 N5 UNL 1 7.483 -0.422 -0.421 1.00 0.00 N HETATM 38 C26 UNL 1 8.872 -0.726 0.013 1.00 0.00 C HETATM 39 C27 UNL 1 9.574 0.622 -0.103 1.00 0.00 C HETATM 40 C28 UNL 1 11.013 0.605 0.261 1.00 0.00 C HETATM 41 C29 UNL 1 11.582 2.030 0.093 1.00 0.00 C HETATM 42 C30 UNL 1 11.842 -0.313 -0.584 1.00 0.00 C HETATM 43 C31 UNL 1 8.821 -1.281 1.349 1.00 0.00 C HETATM 44 O6 UNL 1 7.712 -1.283 1.987 1.00 0.00 O HETATM 45 N6 UNL 1 9.934 -1.826 2.000 1.00 0.00 N HETATM 46 C32 UNL 1 9.783 -2.339 3.370 1.00 0.00 C HETATM 47 C33 UNL 1 9.348 -1.198 4.222 1.00 0.00 C HETATM 48 N7 UNL 1 9.092 -1.348 5.614 1.00 0.00 N HETATM 49 O7 UNL 1 9.192 -0.057 3.732 1.00 0.00 O HETATM 50 N8 UNL 1 2.096 2.184 -0.451 1.00 0.00 N HETATM 51 C34 UNL 1 1.318 2.411 -1.568 1.00 0.00 C HETATM 52 O8 UNL 1 1.677 3.424 -2.322 1.00 0.00 O HETATM 53 C35 UNL 1 0.124 1.737 -2.110 1.00 0.00 C HETATM 54 C36 UNL 1 0.356 1.201 -3.484 1.00 0.00 C HETATM 55 C37 UNL 1 1.338 0.174 -3.688 1.00 0.00 C HETATM 56 N9 UNL 1 1.821 -0.026 -5.044 1.00 0.00 N HETATM 57 O9 UNL 1 1.848 -0.584 -2.849 1.00 0.00 O HETATM 58 N10 UNL 1 -1.046 2.613 -2.071 1.00 0.00 N HETATM 59 C38 UNL 1 -2.335 2.248 -2.523 1.00 0.00 C HETATM 60 O10 UNL 1 -3.029 2.996 -3.252 1.00 0.00 O HETATM 61 C39 UNL 1 -2.914 0.899 -2.114 1.00 0.00 C HETATM 62 C40 UNL 1 -3.681 0.420 -3.263 1.00 0.00 C HETATM 63 C41 UNL 1 -4.278 -0.937 -3.012 1.00 0.00 C HETATM 64 C42 UNL 1 -5.056 -1.384 -4.204 1.00 0.00 C HETATM 65 N11 UNL 1 -5.707 -2.636 -4.161 1.00 0.00 N HETATM 66 O11 UNL 1 -5.165 -0.699 -5.252 1.00 0.00 O HETATM 67 N12 UNL 1 -3.475 1.055 -0.828 1.00 0.00 N HETATM 68 C43 UNL 1 -4.734 1.279 -0.276 1.00 0.00 C HETATM 69 O12 UNL 1 -4.794 1.557 1.008 1.00 0.00 O HETATM 70 H1 UNL 1 -8.366 4.541 -0.248 1.00 0.00 H HETATM 71 H2 UNL 1 -7.942 4.781 1.484 1.00 0.00 H HETATM 72 H3 UNL 1 -6.786 5.389 0.219 1.00 0.00 H HETATM 73 H4 UNL 1 -7.535 2.599 1.166 1.00 0.00 H HETATM 74 H5 UNL 1 -5.885 3.459 1.108 1.00 0.00 H HETATM 75 H6 UNL 1 -6.002 3.372 -1.436 1.00 0.00 H HETATM 76 H7 UNL 1 -8.121 1.738 -2.051 1.00 0.00 H HETATM 77 H8 UNL 1 -8.768 2.596 -0.627 1.00 0.00 H HETATM 78 H9 UNL 1 -8.145 3.564 -2.053 1.00 0.00 H HETATM 79 H10 UNL 1 -6.057 1.100 -1.978 1.00 0.00 H HETATM 80 H11 UNL 1 -8.018 0.791 -0.138 1.00 0.00 H HETATM 81 H12 UNL 1 -6.372 -2.565 1.497 1.00 0.00 H HETATM 82 H13 UNL 1 -6.365 0.222 2.770 1.00 0.00 H HETATM 83 H14 UNL 1 -5.904 -1.366 3.520 1.00 0.00 H HETATM 84 H15 UNL 1 -8.764 0.469 2.071 1.00 0.00 H HETATM 85 H16 UNL 1 -11.105 -0.243 2.541 1.00 0.00 H HETATM 86 H17 UNL 1 -12.468 -2.916 3.119 1.00 0.00 H HETATM 87 H18 UNL 1 -9.691 -3.763 4.362 1.00 0.00 H HETATM 88 H19 UNL 1 -7.352 -3.064 3.893 1.00 0.00 H HETATM 89 H20 UNL 1 -4.448 -1.557 0.032 1.00 0.00 H HETATM 90 H21 UNL 1 -4.109 0.120 3.300 1.00 0.00 H HETATM 91 H22 UNL 1 -3.119 -2.458 3.993 1.00 0.00 H HETATM 92 H23 UNL 1 -3.375 -1.128 5.091 1.00 0.00 H HETATM 93 H24 UNL 1 -2.308 1.213 2.301 1.00 0.00 H HETATM 94 H25 UNL 1 -1.676 0.583 3.861 1.00 0.00 H HETATM 95 H26 UNL 1 1.639 -0.798 -0.178 1.00 0.00 H HETATM 96 H27 UNL 1 2.833 -0.689 1.138 1.00 0.00 H HETATM 97 H28 UNL 1 3.527 1.421 0.828 1.00 0.00 H HETATM 98 H29 UNL 1 5.494 -1.935 -0.157 1.00 0.00 H HETATM 99 H30 UNL 1 3.693 -2.040 -0.402 1.00 0.00 H HETATM 100 H31 UNL 1 3.951 -2.993 -2.477 1.00 0.00 H HETATM 101 H32 UNL 1 5.631 -3.394 -1.906 1.00 0.00 H HETATM 102 H33 UNL 1 6.300 -2.040 -3.654 1.00 0.00 H HETATM 103 H34 UNL 1 4.609 -1.382 -3.929 1.00 0.00 H HETATM 104 H35 UNL 1 5.765 0.525 -2.962 1.00 0.00 H HETATM 105 H36 UNL 1 6.836 -0.049 0.282 1.00 0.00 H HETATM 106 H37 UNL 1 9.297 -1.420 -0.712 1.00 0.00 H HETATM 107 H38 UNL 1 9.010 1.311 0.581 1.00 0.00 H HETATM 108 H39 UNL 1 9.444 0.938 -1.157 1.00 0.00 H HETATM 109 H40 UNL 1 11.202 0.380 1.330 1.00 0.00 H HETATM 110 H41 UNL 1 12.629 2.075 0.394 1.00 0.00 H HETATM 111 H42 UNL 1 11.521 2.324 -0.988 1.00 0.00 H HETATM 112 H43 UNL 1 10.937 2.714 0.661 1.00 0.00 H HETATM 113 H44 UNL 1 11.213 -0.960 -1.246 1.00 0.00 H HETATM 114 H45 UNL 1 12.464 0.288 -1.265 1.00 0.00 H HETATM 115 H46 UNL 1 12.542 -0.901 0.038 1.00 0.00 H HETATM 116 H47 UNL 1 10.886 -1.912 1.568 1.00 0.00 H HETATM 117 H48 UNL 1 9.042 -3.150 3.401 1.00 0.00 H HETATM 118 H49 UNL 1 10.742 -2.731 3.740 1.00 0.00 H HETATM 119 H50 UNL 1 8.083 -1.315 5.894 1.00 0.00 H HETATM 120 H51 UNL 1 9.877 -1.479 6.262 1.00 0.00 H HETATM 121 H52 UNL 1 2.106 2.993 0.268 1.00 0.00 H HETATM 122 H53 UNL 1 -0.156 0.841 -1.465 1.00 0.00 H HETATM 123 H54 UNL 1 -0.670 0.909 -3.893 1.00 0.00 H HETATM 124 H55 UNL 1 0.623 2.055 -4.199 1.00 0.00 H HETATM 125 H56 UNL 1 1.990 -1.000 -5.380 1.00 0.00 H HETATM 126 H57 UNL 1 2.005 0.767 -5.689 1.00 0.00 H HETATM 127 H58 UNL 1 -0.912 3.570 -1.685 1.00 0.00 H HETATM 128 H59 UNL 1 -1.975 0.234 -2.074 1.00 0.00 H HETATM 129 H60 UNL 1 -4.471 1.079 -3.656 1.00 0.00 H HETATM 130 H61 UNL 1 -2.969 0.358 -4.162 1.00 0.00 H HETATM 131 H62 UNL 1 -3.471 -1.687 -2.769 1.00 0.00 H HETATM 132 H63 UNL 1 -4.964 -0.968 -2.166 1.00 0.00 H HETATM 133 H64 UNL 1 -6.720 -2.677 -4.004 1.00 0.00 H HETATM 134 H65 UNL 1 -5.152 -3.504 -4.293 1.00 0.00 H HETATM 135 H66 UNL 1 -2.691 0.997 -0.051 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 73 74 CONECT 3 4 5 75 CONECT 4 76 77 78 CONECT 5 6 68 79 CONECT 6 7 80 CONECT 7 8 8 9 CONECT 9 10 18 81 CONECT 10 11 82 83 CONECT 11 12 12 17 CONECT 12 13 84 CONECT 13 14 14 85 CONECT 14 15 16 CONECT 15 86 CONECT 16 17 17 87 CONECT 17 88 CONECT 18 19 89 CONECT 19 20 20 21 CONECT 21 22 23 90 CONECT 22 91 92 CONECT 23 24 93 94 CONECT 24 25 CONECT 25 26 CONECT 26 27 95 96 CONECT 27 28 50 97 CONECT 28 29 29 30 CONECT 30 31 34 CONECT 31 32 98 99 CONECT 32 33 100 101 CONECT 33 34 102 103 CONECT 34 35 104 CONECT 35 36 36 37 CONECT 37 38 105 CONECT 38 39 43 106 CONECT 39 40 107 108 CONECT 40 41 42 109 CONECT 41 110 111 112 CONECT 42 113 114 115 CONECT 43 44 44 45 CONECT 45 46 116 CONECT 46 47 117 118 CONECT 47 48 49 49 CONECT 48 119 120 CONECT 50 51 121 CONECT 51 52 52 53 CONECT 53 54 58 122 CONECT 54 55 123 124 CONECT 55 56 57 57 CONECT 56 125 126 CONECT 58 59 127 CONECT 59 60 60 61 CONECT 61 62 67 128 CONECT 62 63 129 130 CONECT 63 64 131 132 CONECT 64 65 66 66 CONECT 65 133 134 CONECT 67 68 135 CONECT 68 69 69 END