COMPND HMDB0112324 HETATM 1 C1 UNL 1 0.720 -1.569 -4.549 1.00 0.00 C HETATM 2 C2 UNL 1 1.971 -2.405 -4.496 1.00 0.00 C HETATM 3 C3 UNL 1 1.732 -3.771 -3.950 1.00 0.00 C HETATM 4 C4 UNL 1 1.202 -3.678 -2.524 1.00 0.00 C HETATM 5 C5 UNL 1 0.964 -5.081 -1.992 1.00 0.00 C HETATM 6 C6 UNL 1 0.462 -5.111 -0.614 1.00 0.00 C HETATM 7 C7 UNL 1 -0.678 -5.648 -0.210 1.00 0.00 C HETATM 8 C8 UNL 1 -1.610 -6.296 -1.088 1.00 0.00 C HETATM 9 C9 UNL 1 -2.961 -5.899 -1.309 1.00 0.00 C HETATM 10 C10 UNL 1 -3.623 -4.900 -0.878 1.00 0.00 C HETATM 11 C11 UNL 1 -3.071 -3.851 0.006 1.00 0.00 C HETATM 12 C12 UNL 1 -3.328 -2.505 -0.680 1.00 0.00 C HETATM 13 C13 UNL 1 -4.005 -1.561 -0.105 1.00 0.00 C HETATM 14 C14 UNL 1 -4.583 -1.644 1.215 1.00 0.00 C HETATM 15 C15 UNL 1 -4.050 -0.543 2.145 1.00 0.00 C HETATM 16 C16 UNL 1 -4.441 0.818 1.676 1.00 0.00 C HETATM 17 C17 UNL 1 -3.825 1.845 2.635 1.00 0.00 C HETATM 18 C18 UNL 1 -2.369 1.832 2.595 1.00 0.00 C HETATM 19 O1 UNL 1 -1.813 2.762 1.912 1.00 0.00 O HETATM 20 O2 UNL 1 -1.525 0.943 3.199 1.00 0.00 O HETATM 21 C19 UNL 1 -0.092 1.084 3.049 1.00 0.00 C HETATM 22 C20 UNL 1 0.336 -0.103 2.232 1.00 0.00 C HETATM 23 O3 UNL 1 1.729 -0.090 1.922 1.00 0.00 O HETATM 24 C21 UNL 1 2.238 -1.158 1.149 1.00 0.00 C HETATM 25 O4 UNL 1 1.376 -2.025 0.831 1.00 0.00 O HETATM 26 C22 UNL 1 3.649 -1.266 0.736 1.00 0.00 C HETATM 27 C23 UNL 1 4.527 -0.139 1.149 1.00 0.00 C HETATM 28 C24 UNL 1 4.098 1.196 0.679 1.00 0.00 C HETATM 29 C25 UNL 1 3.943 1.347 -0.819 1.00 0.00 C HETATM 30 C26 UNL 1 3.499 2.771 -1.029 1.00 0.00 C HETATM 31 C27 UNL 1 3.209 3.165 -2.431 1.00 0.00 C HETATM 32 C28 UNL 1 2.082 2.263 -2.923 1.00 0.00 C HETATM 33 C29 UNL 1 1.646 2.664 -4.338 1.00 0.00 C HETATM 34 C30 UNL 1 2.733 2.608 -5.340 1.00 0.00 C HETATM 35 C31 UNL 1 2.335 2.966 -6.708 1.00 0.00 C HETATM 36 C32 UNL 1 1.861 4.306 -7.061 1.00 0.00 C HETATM 37 C33 UNL 1 0.657 4.877 -6.422 1.00 0.00 C HETATM 38 C34 UNL 1 -0.602 4.066 -6.567 1.00 0.00 C HETATM 39 C35 UNL 1 -1.718 4.788 -5.853 1.00 0.00 C HETATM 40 C36 UNL 1 0.493 1.081 4.435 1.00 0.00 C HETATM 41 O5 UNL 1 0.257 -0.084 5.115 1.00 0.00 O HETATM 42 P1 UNL 1 0.855 -0.133 6.669 1.00 0.00 P HETATM 43 O6 UNL 1 1.775 1.039 6.883 1.00 0.00 O HETATM 44 O7 UNL 1 1.738 -1.548 6.966 1.00 0.00 O HETATM 45 O8 UNL 1 -0.367 -0.064 7.840 1.00 0.00 O HETATM 46 C37 UNL 1 -1.610 -0.332 7.299 1.00 0.00 C HETATM 47 C38 UNL 1 -2.706 -0.282 8.346 1.00 0.00 C HETATM 48 N1 UNL 1 -2.479 -1.235 9.401 1.00 0.00 N HETATM 49 C39 UNL 1 -4.022 -0.585 7.721 1.00 0.00 C HETATM 50 O9 UNL 1 -4.450 0.166 6.789 1.00 0.00 O HETATM 51 O10 UNL 1 -4.758 -1.665 8.152 1.00 0.00 O HETATM 52 H1 UNL 1 -0.172 -2.170 -4.829 1.00 0.00 H HETATM 53 H2 UNL 1 0.520 -1.093 -3.572 1.00 0.00 H HETATM 54 H3 UNL 1 0.803 -0.743 -5.295 1.00 0.00 H HETATM 55 H4 UNL 1 2.731 -1.921 -3.848 1.00 0.00 H HETATM 56 H5 UNL 1 2.399 -2.447 -5.518 1.00 0.00 H HETATM 57 H6 UNL 1 2.714 -4.312 -3.926 1.00 0.00 H HETATM 58 H7 UNL 1 1.003 -4.348 -4.579 1.00 0.00 H HETATM 59 H8 UNL 1 0.234 -3.149 -2.576 1.00 0.00 H HETATM 60 H9 UNL 1 1.962 -3.147 -1.913 1.00 0.00 H HETATM 61 H10 UNL 1 2.013 -5.532 -1.946 1.00 0.00 H HETATM 62 H11 UNL 1 0.448 -5.670 -2.734 1.00 0.00 H HETATM 63 H12 UNL 1 1.091 -4.646 0.191 1.00 0.00 H HETATM 64 H13 UNL 1 -0.882 -5.605 0.907 1.00 0.00 H HETATM 65 H14 UNL 1 -1.156 -6.505 -2.107 1.00 0.00 H HETATM 66 H15 UNL 1 -1.632 -7.409 -0.690 1.00 0.00 H HETATM 67 H16 UNL 1 -3.559 -6.595 -1.991 1.00 0.00 H HETATM 68 H17 UNL 1 -4.704 -4.740 -1.147 1.00 0.00 H HETATM 69 H18 UNL 1 -3.652 -3.873 0.913 1.00 0.00 H HETATM 70 H19 UNL 1 -1.993 -3.830 0.135 1.00 0.00 H HETATM 71 H20 UNL 1 -2.905 -2.389 -1.691 1.00 0.00 H HETATM 72 H21 UNL 1 -4.148 -0.626 -0.674 1.00 0.00 H HETATM 73 H22 UNL 1 -5.697 -1.433 1.090 1.00 0.00 H HETATM 74 H23 UNL 1 -4.419 -2.567 1.757 1.00 0.00 H HETATM 75 H24 UNL 1 -4.467 -0.726 3.153 1.00 0.00 H HETATM 76 H25 UNL 1 -2.947 -0.622 2.233 1.00 0.00 H HETATM 77 H26 UNL 1 -4.112 1.046 0.655 1.00 0.00 H HETATM 78 H27 UNL 1 -5.553 0.931 1.813 1.00 0.00 H HETATM 79 H28 UNL 1 -4.274 2.827 2.382 1.00 0.00 H HETATM 80 H29 UNL 1 -4.193 1.598 3.655 1.00 0.00 H HETATM 81 H30 UNL 1 0.107 1.999 2.462 1.00 0.00 H HETATM 82 H31 UNL 1 0.003 -1.062 2.658 1.00 0.00 H HETATM 83 H32 UNL 1 -0.159 -0.013 1.218 1.00 0.00 H HETATM 84 H33 UNL 1 3.747 -1.520 -0.352 1.00 0.00 H HETATM 85 H34 UNL 1 4.049 -2.193 1.255 1.00 0.00 H HETATM 86 H35 UNL 1 5.574 -0.399 0.885 1.00 0.00 H HETATM 87 H36 UNL 1 4.525 -0.110 2.273 1.00 0.00 H HETATM 88 H37 UNL 1 4.931 1.918 0.945 1.00 0.00 H HETATM 89 H38 UNL 1 3.210 1.578 1.218 1.00 0.00 H HETATM 90 H39 UNL 1 4.902 1.195 -1.350 1.00 0.00 H HETATM 91 H40 UNL 1 3.177 0.679 -1.232 1.00 0.00 H HETATM 92 H41 UNL 1 4.294 3.402 -0.550 1.00 0.00 H HETATM 93 H42 UNL 1 2.599 2.920 -0.362 1.00 0.00 H HETATM 94 H43 UNL 1 2.895 4.220 -2.508 1.00 0.00 H HETATM 95 H44 UNL 1 4.127 3.064 -3.039 1.00 0.00 H HETATM 96 H45 UNL 1 1.217 2.438 -2.267 1.00 0.00 H HETATM 97 H46 UNL 1 2.369 1.209 -2.981 1.00 0.00 H HETATM 98 H47 UNL 1 1.077 3.591 -4.277 1.00 0.00 H HETATM 99 H48 UNL 1 0.893 1.879 -4.628 1.00 0.00 H HETATM 100 H49 UNL 1 3.613 3.256 -5.063 1.00 0.00 H HETATM 101 H50 UNL 1 3.180 1.566 -5.288 1.00 0.00 H HETATM 102 H51 UNL 1 3.260 2.774 -7.363 1.00 0.00 H HETATM 103 H52 UNL 1 1.615 2.157 -7.082 1.00 0.00 H HETATM 104 H53 UNL 1 2.705 5.033 -6.860 1.00 0.00 H HETATM 105 H54 UNL 1 1.719 4.403 -8.181 1.00 0.00 H HETATM 106 H55 UNL 1 0.798 5.368 -5.453 1.00 0.00 H HETATM 107 H56 UNL 1 0.413 5.809 -7.101 1.00 0.00 H HETATM 108 H57 UNL 1 -0.818 3.961 -7.659 1.00 0.00 H HETATM 109 H58 UNL 1 -0.534 3.050 -6.176 1.00 0.00 H HETATM 110 H59 UNL 1 -1.824 5.830 -6.172 1.00 0.00 H HETATM 111 H60 UNL 1 -1.483 4.786 -4.753 1.00 0.00 H HETATM 112 H61 UNL 1 -2.683 4.220 -5.924 1.00 0.00 H HETATM 113 H62 UNL 1 0.224 1.990 5.009 1.00 0.00 H HETATM 114 H63 UNL 1 1.611 1.152 4.304 1.00 0.00 H HETATM 115 H64 UNL 1 1.265 -2.360 6.715 1.00 0.00 H HETATM 116 H65 UNL 1 -1.825 0.537 6.610 1.00 0.00 H HETATM 117 H66 UNL 1 -1.700 -1.270 6.748 1.00 0.00 H HETATM 118 H67 UNL 1 -2.802 0.727 8.782 1.00 0.00 H HETATM 119 H68 UNL 1 -3.319 -1.194 10.026 1.00 0.00 H HETATM 120 H69 UNL 1 -2.429 -2.215 9.060 1.00 0.00 H HETATM 121 H70 UNL 1 -5.183 -2.309 7.469 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 55 56 CONECT 3 4 57 58 CONECT 4 5 59 60 CONECT 5 6 61 62 CONECT 6 7 7 63 CONECT 7 8 64 CONECT 8 9 65 66 CONECT 9 10 10 67 CONECT 10 11 68 CONECT 11 12 69 70 CONECT 12 13 13 71 CONECT 13 14 72 CONECT 14 15 73 74 CONECT 15 16 75 76 CONECT 16 17 77 78 CONECT 17 18 79 80 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 40 81 CONECT 22 23 82 83 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 84 85 CONECT 27 28 86 87 CONECT 28 29 88 89 CONECT 29 30 90 91 CONECT 30 31 92 93 CONECT 31 32 94 95 CONECT 32 33 96 97 CONECT 33 34 98 99 CONECT 34 35 100 101 CONECT 35 36 102 103 CONECT 36 37 104 105 CONECT 37 38 106 107 CONECT 38 39 108 109 CONECT 39 110 111 112 CONECT 40 41 113 114 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 115 CONECT 45 46 CONECT 46 47 116 117 CONECT 47 48 49 118 CONECT 48 119 120 CONECT 49 50 50 51 CONECT 51 121 END