COMPND HMDB0116161 HETATM 1 C1 UNL 1 2.992 -5.587 5.783 1.00 0.00 C HETATM 2 C2 UNL 1 2.652 -5.058 4.418 1.00 0.00 C HETATM 3 C3 UNL 1 3.916 -4.950 3.579 1.00 0.00 C HETATM 4 C4 UNL 1 2.024 -3.692 4.439 1.00 0.00 C HETATM 5 C5 UNL 1 0.732 -3.634 5.214 1.00 0.00 C HETATM 6 C6 UNL 1 -0.306 -4.562 4.647 1.00 0.00 C HETATM 7 C7 UNL 1 -1.583 -4.521 5.397 1.00 0.00 C HETATM 8 C8 UNL 1 -2.329 -3.274 5.570 1.00 0.00 C HETATM 9 C9 UNL 1 -2.883 -2.507 4.440 1.00 0.00 C HETATM 10 C10 UNL 1 -1.884 -1.961 3.504 1.00 0.00 C HETATM 11 C11 UNL 1 -2.515 -1.142 2.383 1.00 0.00 C HETATM 12 C12 UNL 1 -3.483 -1.917 1.547 1.00 0.00 C HETATM 13 C13 UNL 1 -4.081 -1.064 0.453 1.00 0.00 C HETATM 14 C14 UNL 1 -5.085 -1.830 -0.385 1.00 0.00 C HETATM 15 C15 UNL 1 -5.676 -0.944 -1.462 1.00 0.00 C HETATM 16 C16 UNL 1 -4.690 -0.422 -2.416 1.00 0.00 C HETATM 17 O1 UNL 1 -4.731 -0.897 -3.602 1.00 0.00 O HETATM 18 O2 UNL 1 -3.734 0.529 -2.139 1.00 0.00 O HETATM 19 C17 UNL 1 -2.851 0.961 -3.121 1.00 0.00 C HETATM 20 C18 UNL 1 -1.473 0.320 -2.843 1.00 0.00 C HETATM 21 O3 UNL 1 -0.604 0.821 -3.849 1.00 0.00 O HETATM 22 C19 UNL 1 0.729 0.391 -3.925 1.00 0.00 C HETATM 23 O4 UNL 1 1.055 -0.444 -3.069 1.00 0.00 O HETATM 24 C20 UNL 1 1.552 0.957 -4.970 1.00 0.00 C HETATM 25 C21 UNL 1 2.867 0.392 -5.313 1.00 0.00 C HETATM 26 C22 UNL 1 2.974 -0.961 -5.868 1.00 0.00 C HETATM 27 C23 UNL 1 2.599 -2.157 -5.109 1.00 0.00 C HETATM 28 C24 UNL 1 3.425 -2.443 -3.862 1.00 0.00 C HETATM 29 C25 UNL 1 4.860 -2.657 -4.185 1.00 0.00 C HETATM 30 C26 UNL 1 5.737 -2.963 -3.043 1.00 0.00 C HETATM 31 C27 UNL 1 5.699 -4.202 -2.290 1.00 0.00 C HETATM 32 C28 UNL 1 4.512 -4.728 -1.614 1.00 0.00 C HETATM 33 C29 UNL 1 3.859 -3.827 -0.603 1.00 0.00 C HETATM 34 C30 UNL 1 3.575 -5.594 -2.384 1.00 0.00 C HETATM 35 C31 UNL 1 -2.706 2.428 -3.292 1.00 0.00 C HETATM 36 O5 UNL 1 -3.854 3.092 -3.623 1.00 0.00 O HETATM 37 P1 UNL 1 -3.670 4.735 -3.819 1.00 0.00 P HETATM 38 O6 UNL 1 -3.418 5.480 -2.540 1.00 0.00 O HETATM 39 O7 UNL 1 -5.152 5.331 -4.438 1.00 0.00 O HETATM 40 O8 UNL 1 -2.489 5.158 -4.927 1.00 0.00 O HETATM 41 P2 UNL 1 -1.063 5.711 -4.275 1.00 0.00 P HETATM 42 O9 UNL 1 -0.472 6.703 -5.287 1.00 0.00 O HETATM 43 O10 UNL 1 0.104 4.465 -4.155 1.00 0.00 O HETATM 44 O11 UNL 1 -1.238 6.537 -2.837 1.00 0.00 O HETATM 45 C32 UNL 1 -0.643 5.923 -1.757 1.00 0.00 C HETATM 46 C33 UNL 1 -0.813 6.682 -0.478 1.00 0.00 C HETATM 47 O12 UNL 1 -0.198 6.016 0.582 1.00 0.00 O HETATM 48 C34 UNL 1 -0.328 6.995 1.572 1.00 0.00 C HETATM 49 N1 UNL 1 -0.016 6.585 2.885 1.00 0.00 N HETATM 50 C35 UNL 1 -0.710 5.507 3.366 1.00 0.00 C HETATM 51 C36 UNL 1 -0.488 5.025 4.634 1.00 0.00 C HETATM 52 C37 UNL 1 0.453 5.647 5.428 1.00 0.00 C HETATM 53 N2 UNL 1 0.696 5.156 6.754 1.00 0.00 N HETATM 54 N3 UNL 1 1.107 6.700 4.913 1.00 0.00 N HETATM 55 C38 UNL 1 0.892 7.172 3.677 1.00 0.00 C HETATM 56 O13 UNL 1 1.523 8.169 3.213 1.00 0.00 O HETATM 57 C39 UNL 1 0.388 8.131 0.970 1.00 0.00 C HETATM 58 O14 UNL 1 0.007 9.375 1.439 1.00 0.00 O HETATM 59 C40 UNL 1 -0.094 8.020 -0.489 1.00 0.00 C HETATM 60 O15 UNL 1 0.948 7.922 -1.383 1.00 0.00 O HETATM 61 H1 UNL 1 4.095 -5.649 5.865 1.00 0.00 H HETATM 62 H2 UNL 1 2.625 -4.956 6.615 1.00 0.00 H HETATM 63 H3 UNL 1 2.618 -6.641 5.891 1.00 0.00 H HETATM 64 H4 UNL 1 2.012 -5.800 3.889 1.00 0.00 H HETATM 65 H5 UNL 1 3.684 -4.581 2.566 1.00 0.00 H HETATM 66 H6 UNL 1 4.658 -4.260 4.029 1.00 0.00 H HETATM 67 H7 UNL 1 4.402 -5.939 3.480 1.00 0.00 H HETATM 68 H8 UNL 1 1.865 -3.377 3.396 1.00 0.00 H HETATM 69 H9 UNL 1 2.766 -3.001 4.912 1.00 0.00 H HETATM 70 H10 UNL 1 0.358 -2.591 5.180 1.00 0.00 H HETATM 71 H11 UNL 1 0.921 -3.873 6.284 1.00 0.00 H HETATM 72 H12 UNL 1 0.118 -5.624 4.901 1.00 0.00 H HETATM 73 H13 UNL 1 -0.348 -4.599 3.563 1.00 0.00 H HETATM 74 H14 UNL 1 -2.311 -5.314 4.993 1.00 0.00 H HETATM 75 H15 UNL 1 -1.354 -4.956 6.440 1.00 0.00 H HETATM 76 H16 UNL 1 -3.145 -3.487 6.353 1.00 0.00 H HETATM 77 H17 UNL 1 -1.640 -2.594 6.211 1.00 0.00 H HETATM 78 H18 UNL 1 -3.706 -3.081 3.908 1.00 0.00 H HETATM 79 H19 UNL 1 -3.492 -1.655 4.911 1.00 0.00 H HETATM 80 H20 UNL 1 -1.284 -1.190 4.088 1.00 0.00 H HETATM 81 H21 UNL 1 -1.132 -2.647 3.112 1.00 0.00 H HETATM 82 H22 UNL 1 -2.984 -0.234 2.827 1.00 0.00 H HETATM 83 H23 UNL 1 -1.677 -0.783 1.749 1.00 0.00 H HETATM 84 H24 UNL 1 -2.961 -2.810 1.116 1.00 0.00 H HETATM 85 H25 UNL 1 -4.312 -2.288 2.166 1.00 0.00 H HETATM 86 H26 UNL 1 -4.613 -0.224 0.920 1.00 0.00 H HETATM 87 H27 UNL 1 -3.254 -0.749 -0.215 1.00 0.00 H HETATM 88 H28 UNL 1 -4.590 -2.724 -0.813 1.00 0.00 H HETATM 89 H29 UNL 1 -5.926 -2.192 0.240 1.00 0.00 H HETATM 90 H30 UNL 1 -6.469 -1.532 -1.964 1.00 0.00 H HETATM 91 H31 UNL 1 -6.203 -0.065 -1.017 1.00 0.00 H HETATM 92 H32 UNL 1 -3.144 0.444 -4.091 1.00 0.00 H HETATM 93 H33 UNL 1 -1.530 -0.768 -2.836 1.00 0.00 H HETATM 94 H34 UNL 1 -1.090 0.718 -1.882 1.00 0.00 H HETATM 95 H35 UNL 1 0.909 1.017 -5.930 1.00 0.00 H HETATM 96 H36 UNL 1 1.680 2.090 -4.777 1.00 0.00 H HETATM 97 H37 UNL 1 3.349 1.088 -6.084 1.00 0.00 H HETATM 98 H38 UNL 1 3.562 0.557 -4.428 1.00 0.00 H HETATM 99 H39 UNL 1 4.055 -1.072 -6.236 1.00 0.00 H HETATM 100 H40 UNL 1 2.403 -0.954 -6.851 1.00 0.00 H HETATM 101 H41 UNL 1 2.855 -3.058 -5.782 1.00 0.00 H HETATM 102 H42 UNL 1 1.533 -2.306 -4.909 1.00 0.00 H HETATM 103 H43 UNL 1 2.963 -3.292 -3.388 1.00 0.00 H HETATM 104 H44 UNL 1 3.403 -1.592 -3.133 1.00 0.00 H HETATM 105 H45 UNL 1 4.905 -3.512 -4.942 1.00 0.00 H HETATM 106 H46 UNL 1 5.272 -1.801 -4.803 1.00 0.00 H HETATM 107 H47 UNL 1 5.733 -2.041 -2.323 1.00 0.00 H HETATM 108 H48 UNL 1 6.820 -2.824 -3.448 1.00 0.00 H HETATM 109 H49 UNL 1 6.516 -4.100 -1.478 1.00 0.00 H HETATM 110 H50 UNL 1 6.100 -5.033 -2.971 1.00 0.00 H HETATM 111 H51 UNL 1 4.996 -5.537 -0.857 1.00 0.00 H HETATM 112 H52 UNL 1 4.607 -3.599 0.188 1.00 0.00 H HETATM 113 H53 UNL 1 2.997 -4.417 -0.171 1.00 0.00 H HETATM 114 H54 UNL 1 3.394 -2.923 -1.017 1.00 0.00 H HETATM 115 H55 UNL 1 2.499 -5.324 -2.218 1.00 0.00 H HETATM 116 H56 UNL 1 3.684 -6.669 -2.152 1.00 0.00 H HETATM 117 H57 UNL 1 3.842 -5.503 -3.478 1.00 0.00 H HETATM 118 H58 UNL 1 -1.958 2.586 -4.123 1.00 0.00 H HETATM 119 H59 UNL 1 -2.267 2.838 -2.359 1.00 0.00 H HETATM 120 H60 UNL 1 -5.894 4.700 -4.264 1.00 0.00 H HETATM 121 H61 UNL 1 1.001 4.871 -4.249 1.00 0.00 H HETATM 122 H62 UNL 1 0.465 5.922 -1.979 1.00 0.00 H HETATM 123 H63 UNL 1 -0.912 4.881 -1.592 1.00 0.00 H HETATM 124 H64 UNL 1 -1.881 6.794 -0.195 1.00 0.00 H HETATM 125 H65 UNL 1 -1.428 7.262 1.556 1.00 0.00 H HETATM 126 H66 UNL 1 -1.460 4.999 2.750 1.00 0.00 H HETATM 127 H67 UNL 1 -1.021 4.173 5.043 1.00 0.00 H HETATM 128 H68 UNL 1 1.473 4.536 7.004 1.00 0.00 H HETATM 129 H69 UNL 1 0.040 5.445 7.534 1.00 0.00 H HETATM 130 H70 UNL 1 1.479 8.065 0.905 1.00 0.00 H HETATM 131 H71 UNL 1 0.654 10.080 1.268 1.00 0.00 H HETATM 132 H72 UNL 1 -0.783 8.858 -0.722 1.00 0.00 H HETATM 133 H73 UNL 1 1.068 8.792 -1.864 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 4 64 CONECT 3 65 66 67 CONECT 4 5 68 69 CONECT 5 6 70 71 CONECT 6 7 72 73 CONECT 7 8 74 75 CONECT 8 9 76 77 CONECT 9 10 78 79 CONECT 10 11 80 81 CONECT 11 12 82 83 CONECT 12 13 84 85 CONECT 13 14 86 87 CONECT 14 15 88 89 CONECT 15 16 90 91 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 35 92 CONECT 20 21 93 94 CONECT 21 22 CONECT 22 23 23 24 CONECT 24 25 95 96 CONECT 25 26 97 98 CONECT 26 27 99 100 CONECT 27 28 101 102 CONECT 28 29 103 104 CONECT 29 30 105 106 CONECT 30 31 107 108 CONECT 31 32 109 110 CONECT 32 33 34 111 CONECT 33 112 113 114 CONECT 34 115 116 117 CONECT 35 36 118 119 CONECT 36 37 CONECT 37 38 38 39 40 CONECT 39 120 CONECT 40 41 CONECT 41 42 42 43 44 CONECT 43 121 CONECT 44 45 CONECT 45 46 122 123 CONECT 46 47 59 124 CONECT 47 48 CONECT 48 49 57 125 CONECT 49 50 55 CONECT 50 51 51 126 CONECT 51 52 127 CONECT 52 53 54 54 CONECT 53 128 129 CONECT 54 55 CONECT 55 56 56 CONECT 57 58 59 130 CONECT 58 131 CONECT 59 60 132 CONECT 60 133 END