COMPND HMDB0115429 HETATM 1 C1 UNL 1 -14.560 -1.117 5.814 1.00 0.00 C HETATM 2 C2 UNL 1 -13.957 -0.271 4.708 1.00 0.00 C HETATM 3 C3 UNL 1 -14.803 -0.307 3.452 1.00 0.00 C HETATM 4 C4 UNL 1 -14.075 0.577 2.434 1.00 0.00 C HETATM 5 C5 UNL 1 -14.740 0.664 1.158 1.00 0.00 C HETATM 6 C6 UNL 1 -14.227 0.340 0.018 1.00 0.00 C HETATM 7 C7 UNL 1 -12.977 -0.152 -0.424 1.00 0.00 C HETATM 8 C8 UNL 1 -11.734 -0.323 0.282 1.00 0.00 C HETATM 9 C9 UNL 1 -10.983 0.933 0.691 1.00 0.00 C HETATM 10 C10 UNL 1 -10.615 1.677 -0.536 1.00 0.00 C HETATM 11 C11 UNL 1 -9.797 1.054 -1.571 1.00 0.00 C HETATM 12 C12 UNL 1 -8.397 0.642 -1.347 1.00 0.00 C HETATM 13 C13 UNL 1 -8.067 -0.348 -0.299 1.00 0.00 C HETATM 14 C14 UNL 1 -6.576 -0.677 -0.349 1.00 0.00 C HETATM 15 O1 UNL 1 -6.059 -1.441 0.490 1.00 0.00 O HETATM 16 O2 UNL 1 -5.804 -0.139 -1.317 1.00 0.00 O HETATM 17 C15 UNL 1 -4.470 -0.277 -1.599 1.00 0.00 C HETATM 18 C16 UNL 1 -3.779 1.093 -1.548 1.00 0.00 C HETATM 19 O3 UNL 1 -2.456 0.921 -1.945 1.00 0.00 O HETATM 20 C17 UNL 1 -1.465 1.858 -2.044 1.00 0.00 C HETATM 21 O4 UNL 1 -1.707 3.040 -1.730 1.00 0.00 O HETATM 22 C18 UNL 1 -0.084 1.520 -2.532 1.00 0.00 C HETATM 23 C19 UNL 1 -0.109 0.017 -2.775 1.00 0.00 C HETATM 24 C20 UNL 1 1.103 -0.543 -3.375 1.00 0.00 C HETATM 25 C21 UNL 1 2.389 -0.368 -2.741 1.00 0.00 C HETATM 26 C22 UNL 1 2.654 -0.924 -1.414 1.00 0.00 C HETATM 27 C23 UNL 1 1.923 -0.428 -0.238 1.00 0.00 C HETATM 28 C24 UNL 1 2.415 -1.185 0.988 1.00 0.00 C HETATM 29 C25 UNL 1 3.935 -1.029 1.075 1.00 0.00 C HETATM 30 C26 UNL 1 4.297 0.393 1.201 1.00 0.00 C HETATM 31 C27 UNL 1 5.697 0.799 1.140 1.00 0.00 C HETATM 32 C28 UNL 1 6.708 0.341 2.062 1.00 0.00 C HETATM 33 C29 UNL 1 7.096 -1.085 2.102 1.00 0.00 C HETATM 34 C30 UNL 1 7.567 -1.650 0.822 1.00 0.00 C HETATM 35 C31 UNL 1 8.667 -1.071 0.065 1.00 0.00 C HETATM 36 C32 UNL 1 10.049 -0.967 0.563 1.00 0.00 C HETATM 37 C33 UNL 1 10.301 -0.123 1.752 1.00 0.00 C HETATM 38 C34 UNL 1 11.807 -0.117 2.089 1.00 0.00 C HETATM 39 C35 UNL 1 12.562 0.459 0.952 1.00 0.00 C HETATM 40 C36 UNL 1 14.077 0.506 1.286 1.00 0.00 C HETATM 41 C37 UNL 1 14.718 1.112 0.092 1.00 0.00 C HETATM 42 C38 UNL 1 16.186 1.331 0.118 1.00 0.00 C HETATM 43 C39 UNL 1 17.075 0.162 0.271 1.00 0.00 C HETATM 44 C40 UNL 1 16.946 -0.616 1.537 1.00 0.00 C HETATM 45 C41 UNL 1 -4.181 -0.853 -2.988 1.00 0.00 C HETATM 46 O5 UNL 1 -4.728 0.021 -3.922 1.00 0.00 O HETATM 47 P1 UNL 1 -4.473 -0.484 -5.493 1.00 0.00 P HETATM 48 O6 UNL 1 -3.091 0.013 -5.906 1.00 0.00 O HETATM 49 O7 UNL 1 -5.606 0.265 -6.498 1.00 0.00 O HETATM 50 O8 UNL 1 -4.466 -2.158 -5.650 1.00 0.00 O HETATM 51 H1 UNL 1 -15.512 -0.643 6.138 1.00 0.00 H HETATM 52 H2 UNL 1 -13.820 -1.139 6.631 1.00 0.00 H HETATM 53 H3 UNL 1 -14.748 -2.126 5.361 1.00 0.00 H HETATM 54 H4 UNL 1 -12.931 -0.627 4.532 1.00 0.00 H HETATM 55 H5 UNL 1 -13.864 0.766 5.127 1.00 0.00 H HETATM 56 H6 UNL 1 -14.909 -1.328 3.146 1.00 0.00 H HETATM 57 H7 UNL 1 -15.800 0.110 3.690 1.00 0.00 H HETATM 58 H8 UNL 1 -14.168 1.576 2.910 1.00 0.00 H HETATM 59 H9 UNL 1 -13.002 0.370 2.472 1.00 0.00 H HETATM 60 H10 UNL 1 -15.800 1.046 1.120 1.00 0.00 H HETATM 61 H11 UNL 1 -14.980 0.494 -0.833 1.00 0.00 H HETATM 62 H12 UNL 1 -13.100 -1.105 -1.090 1.00 0.00 H HETATM 63 H13 UNL 1 -12.684 0.546 -1.304 1.00 0.00 H HETATM 64 H14 UNL 1 -10.994 -0.800 -0.443 1.00 0.00 H HETATM 65 H15 UNL 1 -11.731 -1.098 1.106 1.00 0.00 H HETATM 66 H16 UNL 1 -11.661 1.635 1.261 1.00 0.00 H HETATM 67 H17 UNL 1 -10.174 0.712 1.347 1.00 0.00 H HETATM 68 H18 UNL 1 -11.506 2.151 -1.021 1.00 0.00 H HETATM 69 H19 UNL 1 -10.035 2.597 -0.172 1.00 0.00 H HETATM 70 H20 UNL 1 -10.367 0.231 -2.128 1.00 0.00 H HETATM 71 H21 UNL 1 -9.736 1.836 -2.421 1.00 0.00 H HETATM 72 H22 UNL 1 -7.955 0.211 -2.317 1.00 0.00 H HETATM 73 H23 UNL 1 -7.722 1.559 -1.218 1.00 0.00 H HETATM 74 H24 UNL 1 -8.667 -1.241 -0.386 1.00 0.00 H HETATM 75 H25 UNL 1 -8.163 0.103 0.727 1.00 0.00 H HETATM 76 H26 UNL 1 -4.005 -0.964 -0.851 1.00 0.00 H HETATM 77 H27 UNL 1 -4.297 1.677 -2.370 1.00 0.00 H HETATM 78 H28 UNL 1 -3.960 1.574 -0.595 1.00 0.00 H HETATM 79 H29 UNL 1 0.016 2.002 -3.523 1.00 0.00 H HETATM 80 H30 UNL 1 0.687 1.833 -1.823 1.00 0.00 H HETATM 81 H31 UNL 1 -0.938 -0.063 -3.601 1.00 0.00 H HETATM 82 H32 UNL 1 -0.583 -0.483 -1.940 1.00 0.00 H HETATM 83 H33 UNL 1 0.895 -1.665 -3.559 1.00 0.00 H HETATM 84 H34 UNL 1 1.131 -0.123 -4.463 1.00 0.00 H HETATM 85 H35 UNL 1 3.189 -0.741 -3.494 1.00 0.00 H HETATM 86 H36 UNL 1 2.622 0.767 -2.754 1.00 0.00 H HETATM 87 H37 UNL 1 3.770 -0.673 -1.218 1.00 0.00 H HETATM 88 H38 UNL 1 2.717 -2.063 -1.425 1.00 0.00 H HETATM 89 H39 UNL 1 1.960 0.655 -0.159 1.00 0.00 H HETATM 90 H40 UNL 1 0.817 -0.671 -0.262 1.00 0.00 H HETATM 91 H41 UNL 1 2.148 -2.250 0.899 1.00 0.00 H HETATM 92 H42 UNL 1 2.002 -0.772 1.926 1.00 0.00 H HETATM 93 H43 UNL 1 4.385 -1.628 0.299 1.00 0.00 H HETATM 94 H44 UNL 1 4.142 -1.596 2.054 1.00 0.00 H HETATM 95 H45 UNL 1 3.716 1.049 0.469 1.00 0.00 H HETATM 96 H46 UNL 1 3.836 0.738 2.203 1.00 0.00 H HETATM 97 H47 UNL 1 6.071 0.551 0.076 1.00 0.00 H HETATM 98 H48 UNL 1 5.785 1.949 1.083 1.00 0.00 H HETATM 99 H49 UNL 1 7.633 1.014 2.067 1.00 0.00 H HETATM 100 H50 UNL 1 6.313 0.569 3.127 1.00 0.00 H HETATM 101 H51 UNL 1 6.206 -1.705 2.428 1.00 0.00 H HETATM 102 H52 UNL 1 7.801 -1.263 2.953 1.00 0.00 H HETATM 103 H53 UNL 1 6.685 -1.921 0.137 1.00 0.00 H HETATM 104 H54 UNL 1 7.912 -2.725 1.093 1.00 0.00 H HETATM 105 H55 UNL 1 8.737 -1.625 -0.950 1.00 0.00 H HETATM 106 H56 UNL 1 8.409 -0.023 -0.328 1.00 0.00 H HETATM 107 H57 UNL 1 10.517 -1.993 0.714 1.00 0.00 H HETATM 108 H58 UNL 1 10.660 -0.536 -0.295 1.00 0.00 H HETATM 109 H59 UNL 1 9.731 -0.339 2.642 1.00 0.00 H HETATM 110 H60 UNL 1 10.098 0.970 1.518 1.00 0.00 H HETATM 111 H61 UNL 1 12.145 -1.183 2.221 1.00 0.00 H HETATM 112 H62 UNL 1 11.962 0.394 3.045 1.00 0.00 H HETATM 113 H63 UNL 1 12.206 1.465 0.667 1.00 0.00 H HETATM 114 H64 UNL 1 12.479 -0.177 0.029 1.00 0.00 H HETATM 115 H65 UNL 1 14.341 -0.563 1.474 1.00 0.00 H HETATM 116 H66 UNL 1 14.162 1.131 2.180 1.00 0.00 H HETATM 117 H67 UNL 1 14.426 0.539 -0.836 1.00 0.00 H HETATM 118 H68 UNL 1 14.234 2.113 -0.062 1.00 0.00 H HETATM 119 H69 UNL 1 16.484 2.094 0.897 1.00 0.00 H HETATM 120 H70 UNL 1 16.445 1.855 -0.856 1.00 0.00 H HETATM 121 H71 UNL 1 18.153 0.502 0.213 1.00 0.00 H HETATM 122 H72 UNL 1 16.982 -0.517 -0.631 1.00 0.00 H HETATM 123 H73 UNL 1 16.446 -0.046 2.335 1.00 0.00 H HETATM 124 H74 UNL 1 17.963 -0.861 1.968 1.00 0.00 H HETATM 125 H75 UNL 1 16.424 -1.588 1.377 1.00 0.00 H HETATM 126 H76 UNL 1 -4.682 -1.833 -3.135 1.00 0.00 H HETATM 127 H77 UNL 1 -3.097 -1.017 -3.124 1.00 0.00 H HETATM 128 H78 UNL 1 -6.233 0.849 -6.004 1.00 0.00 H HETATM 129 H79 UNL 1 -3.802 -2.500 -4.996 1.00 0.00 H CONECT 1 2 51 52 53 CONECT 2 3 54 55 CONECT 3 4 56 57 CONECT 4 5 58 59 CONECT 5 6 6 60 CONECT 6 7 61 CONECT 7 8 62 63 CONECT 8 9 64 65 CONECT 9 10 66 67 CONECT 10 11 68 69 CONECT 11 12 70 71 CONECT 12 13 72 73 CONECT 13 14 74 75 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 45 76 CONECT 18 19 77 78 CONECT 19 20 CONECT 20 21 21 22 CONECT 22 23 79 80 CONECT 23 24 81 82 CONECT 24 25 83 84 CONECT 25 26 85 86 CONECT 26 27 87 88 CONECT 27 28 89 90 CONECT 28 29 91 92 CONECT 29 30 93 94 CONECT 30 31 95 96 CONECT 31 32 97 98 CONECT 32 33 99 100 CONECT 33 34 101 102 CONECT 34 35 103 104 CONECT 35 36 105 106 CONECT 36 37 107 108 CONECT 37 38 109 110 CONECT 38 39 111 112 CONECT 39 40 113 114 CONECT 40 41 115 116 CONECT 41 42 117 118 CONECT 42 43 119 120 CONECT 43 44 121 122 CONECT 44 123 124 125 CONECT 45 46 126 127 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 128 CONECT 50 129 END