COMPND HMDB0005795 HETATM 1 O1 UNL 1 0.045 1.402 -2.589 1.00 0.00 O HETATM 2 C1 UNL 1 1.176 1.742 -2.230 1.00 0.00 C HETATM 3 C2 UNL 1 2.144 0.859 -1.607 1.00 0.00 C HETATM 4 O2 UNL 1 3.358 1.551 -1.401 1.00 0.00 O HETATM 5 C3 UNL 1 3.963 1.884 -0.227 1.00 0.00 C HETATM 6 O3 UNL 1 3.894 3.133 0.205 1.00 0.00 O HETATM 7 C4 UNL 1 4.692 0.921 0.577 1.00 0.00 C HETATM 8 C5 UNL 1 4.842 1.285 1.929 1.00 0.00 C HETATM 9 C6 UNL 1 5.633 0.579 2.802 1.00 0.00 C HETATM 10 O4 UNL 1 5.742 0.984 4.123 1.00 0.00 O HETATM 11 C7 UNL 1 6.308 -0.523 2.352 1.00 0.00 C HETATM 12 O5 UNL 1 7.107 -1.207 3.288 1.00 0.00 O HETATM 13 C8 UNL 1 6.206 -0.935 1.053 1.00 0.00 C HETATM 14 O6 UNL 1 6.926 -2.039 0.706 1.00 0.00 O HETATM 15 C9 UNL 1 5.379 -0.203 0.148 1.00 0.00 C HETATM 16 C10 UNL 1 5.361 -0.825 -1.182 1.00 0.00 C HETATM 17 C11 UNL 1 6.627 -0.765 -1.807 1.00 0.00 C HETATM 18 C12 UNL 1 6.804 -1.252 -3.075 1.00 0.00 C HETATM 19 O7 UNL 1 8.069 -1.187 -3.692 1.00 0.00 O HETATM 20 C13 UNL 1 5.740 -1.795 -3.716 1.00 0.00 C HETATM 21 O8 UNL 1 5.861 -2.302 -5.008 1.00 0.00 O HETATM 22 C14 UNL 1 4.477 -1.887 -3.154 1.00 0.00 C HETATM 23 O9 UNL 1 3.448 -2.457 -3.882 1.00 0.00 O HETATM 24 C15 UNL 1 4.275 -1.395 -1.852 1.00 0.00 C HETATM 25 C16 UNL 1 2.979 -1.705 -1.292 1.00 0.00 C HETATM 26 O10 UNL 1 2.389 -2.778 -1.797 1.00 0.00 O HETATM 27 O11 UNL 1 2.234 -1.112 -0.335 1.00 0.00 O HETATM 28 C17 UNL 1 1.722 0.224 -0.302 1.00 0.00 C HETATM 29 C18 UNL 1 0.259 0.249 0.026 1.00 0.00 C HETATM 30 O12 UNL 1 0.114 -0.543 1.182 1.00 0.00 O HETATM 31 C19 UNL 1 0.469 -1.750 1.651 1.00 0.00 C HETATM 32 O13 UNL 1 1.125 -1.583 2.801 1.00 0.00 O HETATM 33 C20 UNL 1 0.335 -3.149 1.260 1.00 0.00 C HETATM 34 C21 UNL 1 1.410 -3.989 1.484 1.00 0.00 C HETATM 35 C22 UNL 1 1.370 -5.331 1.177 1.00 0.00 C HETATM 36 O14 UNL 1 2.469 -6.160 1.411 1.00 0.00 O HETATM 37 C23 UNL 1 0.244 -5.876 0.635 1.00 0.00 C HETATM 38 O15 UNL 1 0.184 -7.223 0.319 1.00 0.00 O HETATM 39 C24 UNL 1 -0.826 -5.077 0.405 1.00 0.00 C HETATM 40 O16 UNL 1 -1.974 -5.642 -0.136 1.00 0.00 O HETATM 41 C25 UNL 1 -0.849 -3.734 0.684 1.00 0.00 C HETATM 42 C26 UNL 1 -2.053 -2.898 0.306 1.00 0.00 C HETATM 43 C27 UNL 1 -2.131 -2.929 -1.106 1.00 0.00 C HETATM 44 O17 UNL 1 -1.493 -3.933 -1.849 1.00 0.00 O HETATM 45 C28 UNL 1 -2.799 -2.024 -1.857 1.00 0.00 C HETATM 46 O18 UNL 1 -2.884 -2.053 -3.236 1.00 0.00 O HETATM 47 C29 UNL 1 -3.434 -1.006 -1.164 1.00 0.00 C HETATM 48 O19 UNL 1 -4.013 -0.078 -1.873 1.00 0.00 O HETATM 49 C30 UNL 1 -4.558 0.938 -1.306 1.00 0.00 C HETATM 50 O20 UNL 1 -5.105 1.795 -2.108 1.00 0.00 O HETATM 51 C31 UNL 1 -4.616 1.188 0.051 1.00 0.00 C HETATM 52 C32 UNL 1 -5.169 2.251 0.735 1.00 0.00 C HETATM 53 C33 UNL 1 -5.192 2.294 2.132 1.00 0.00 C HETATM 54 O21 UNL 1 -5.737 3.275 2.923 1.00 0.00 O HETATM 55 C34 UNL 1 -4.627 1.273 2.845 1.00 0.00 C HETATM 56 O22 UNL 1 -4.590 1.180 4.236 1.00 0.00 O HETATM 57 C35 UNL 1 -4.019 0.201 2.202 1.00 0.00 C HETATM 58 O23 UNL 1 -3.441 -0.719 2.917 1.00 0.00 O HETATM 59 C36 UNL 1 -2.835 -1.681 2.341 1.00 0.00 C HETATM 60 O24 UNL 1 -2.269 -2.553 3.174 1.00 0.00 O HETATM 61 C37 UNL 1 -2.719 -1.901 0.976 1.00 0.00 C HETATM 62 C38 UNL 1 -3.425 -0.920 0.200 1.00 0.00 C HETATM 63 C39 UNL 1 -4.013 0.162 0.829 1.00 0.00 C HETATM 64 C40 UNL 1 -5.323 3.721 0.308 1.00 0.00 C HETATM 65 C41 UNL 1 -4.301 4.452 -0.367 1.00 0.00 C HETATM 66 C42 UNL 1 -4.663 5.784 -0.646 1.00 0.00 C HETATM 67 C43 UNL 1 -5.868 6.351 -0.313 1.00 0.00 C HETATM 68 O25 UNL 1 -6.075 7.691 -0.660 1.00 0.00 O HETATM 69 C44 UNL 1 -6.793 5.578 0.337 1.00 0.00 C HETATM 70 O26 UNL 1 -8.011 6.145 0.677 1.00 0.00 O HETATM 71 C45 UNL 1 -6.536 4.249 0.658 1.00 0.00 C HETATM 72 O27 UNL 1 -7.500 3.500 1.313 1.00 0.00 O HETATM 73 C46 UNL 1 -2.980 3.972 -0.755 1.00 0.00 C HETATM 74 O28 UNL 1 -2.772 4.332 -2.021 1.00 0.00 O HETATM 75 O29 UNL 1 -1.970 3.304 -0.199 1.00 0.00 O HETATM 76 C47 UNL 1 -1.504 2.075 0.130 1.00 0.00 C HETATM 77 C48 UNL 1 -0.091 1.738 0.363 1.00 0.00 C HETATM 78 O30 UNL 1 0.260 1.814 1.743 1.00 0.00 O HETATM 79 H1 UNL 1 1.373 2.814 -2.439 1.00 0.00 H HETATM 80 H2 UNL 1 2.310 0.038 -2.388 1.00 0.00 H HETATM 81 H3 UNL 1 4.308 2.166 2.308 1.00 0.00 H HETATM 82 H4 UNL 1 6.308 0.500 4.800 1.00 0.00 H HETATM 83 H5 UNL 1 7.619 -2.024 2.998 1.00 0.00 H HETATM 84 H6 UNL 1 6.993 -2.507 -0.167 1.00 0.00 H HETATM 85 H7 UNL 1 7.509 -0.377 -1.327 1.00 0.00 H HETATM 86 H8 UNL 1 8.249 -1.519 -4.590 1.00 0.00 H HETATM 87 H9 UNL 1 6.706 -2.287 -5.495 1.00 0.00 H HETATM 88 H10 UNL 1 3.614 -2.802 -4.809 1.00 0.00 H HETATM 89 H11 UNL 1 2.277 0.731 0.505 1.00 0.00 H HETATM 90 H12 UNL 1 -0.300 -0.096 -0.848 1.00 0.00 H HETATM 91 H13 UNL 1 2.355 -3.654 1.918 1.00 0.00 H HETATM 92 H14 UNL 1 3.311 -5.752 1.815 1.00 0.00 H HETATM 93 H15 UNL 1 -0.601 -7.683 -0.077 1.00 0.00 H HETATM 94 H16 UNL 1 -2.827 -5.164 -0.245 1.00 0.00 H HETATM 95 H17 UNL 1 -1.487 -4.043 -2.803 1.00 0.00 H HETATM 96 H18 UNL 1 -2.485 -2.714 -3.836 1.00 0.00 H HETATM 97 H19 UNL 1 -5.779 3.350 3.876 1.00 0.00 H HETATM 98 H20 UNL 1 -4.976 1.860 4.854 1.00 0.00 H HETATM 99 H21 UNL 1 -3.923 6.393 -1.172 1.00 0.00 H HETATM 100 H22 UNL 1 -6.893 8.216 -0.480 1.00 0.00 H HETATM 101 H23 UNL 1 -8.263 7.093 0.478 1.00 0.00 H HETATM 102 H24 UNL 1 -8.362 3.918 1.556 1.00 0.00 H HETATM 103 H25 UNL 1 -1.858 1.241 -0.540 1.00 0.00 H HETATM 104 H26 UNL 1 -2.006 1.840 1.135 1.00 0.00 H HETATM 105 H27 UNL 1 0.587 2.418 -0.125 1.00 0.00 H HETATM 106 H28 UNL 1 -0.240 1.086 2.227 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 79 CONECT 3 4 28 80 CONECT 4 5 CONECT 5 6 6 7 CONECT 7 8 8 15 CONECT 8 9 81 CONECT 9 10 11 11 CONECT 10 82 CONECT 11 12 13 CONECT 12 83 CONECT 13 14 15 15 CONECT 14 84 CONECT 15 16 CONECT 16 17 17 24 CONECT 17 18 85 CONECT 18 19 20 20 CONECT 19 86 CONECT 20 21 22 CONECT 21 87 CONECT 22 23 24 24 CONECT 23 88 CONECT 24 25 CONECT 25 26 26 27 CONECT 27 28 CONECT 28 29 89 CONECT 29 30 77 90 CONECT 30 31 CONECT 31 32 32 33 CONECT 33 34 34 41 CONECT 34 35 91 CONECT 35 36 37 37 CONECT 36 92 CONECT 37 38 39 CONECT 38 93 CONECT 39 40 41 41 CONECT 40 94 CONECT 41 42 CONECT 42 43 43 61 CONECT 43 44 45 CONECT 44 95 CONECT 45 46 47 47 CONECT 46 96 CONECT 47 48 62 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 52 63 CONECT 52 53 64 CONECT 53 54 55 55 CONECT 54 97 CONECT 55 56 57 CONECT 56 98 CONECT 57 58 63 63 CONECT 58 59 CONECT 59 60 60 61 CONECT 61 62 62 CONECT 62 63 CONECT 64 65 65 71 CONECT 65 66 73 CONECT 66 67 67 99 CONECT 67 68 69 CONECT 68 100 CONECT 69 70 71 71 CONECT 70 101 CONECT 71 72 CONECT 72 102 CONECT 73 74 74 75 CONECT 75 76 CONECT 76 77 103 104 CONECT 77 78 105 CONECT 78 106 END