COMPND HMDB0115418 HETATM 1 C1 UNL 1 -15.914 4.538 -3.254 1.00 0.00 C HETATM 2 C2 UNL 1 -14.606 3.762 -3.338 1.00 0.00 C HETATM 3 C3 UNL 1 -13.620 4.289 -2.397 1.00 0.00 C HETATM 4 C4 UNL 1 -13.118 3.558 -1.415 1.00 0.00 C HETATM 5 C5 UNL 1 -13.534 2.113 -1.187 1.00 0.00 C HETATM 6 C6 UNL 1 -14.095 2.012 0.184 1.00 0.00 C HETATM 7 C7 UNL 1 -13.640 1.228 1.099 1.00 0.00 C HETATM 8 C8 UNL 1 -12.479 0.306 0.890 1.00 0.00 C HETATM 9 C9 UNL 1 -13.002 -1.096 1.162 1.00 0.00 C HETATM 10 C10 UNL 1 -12.472 -1.755 2.143 1.00 0.00 C HETATM 11 C11 UNL 1 -11.393 -1.314 3.059 1.00 0.00 C HETATM 12 C12 UNL 1 -10.306 -2.279 2.967 1.00 0.00 C HETATM 13 C13 UNL 1 -9.111 -1.994 2.600 1.00 0.00 C HETATM 14 C14 UNL 1 -8.642 -0.663 2.213 1.00 0.00 C HETATM 15 C15 UNL 1 -7.567 -0.294 3.156 1.00 0.00 C HETATM 16 C16 UNL 1 -6.322 -0.119 2.834 1.00 0.00 C HETATM 17 C17 UNL 1 -5.912 -0.305 1.399 1.00 0.00 C HETATM 18 C18 UNL 1 -4.901 -1.437 1.375 1.00 0.00 C HETATM 19 C19 UNL 1 -3.722 -1.230 0.898 1.00 0.00 C HETATM 20 C20 UNL 1 -3.147 -0.007 0.331 1.00 0.00 C HETATM 21 C21 UNL 1 -1.917 0.452 1.143 1.00 0.00 C HETATM 22 C22 UNL 1 -0.960 -0.662 1.150 1.00 0.00 C HETATM 23 O1 UNL 1 -0.961 -1.410 2.187 1.00 0.00 O HETATM 24 O2 UNL 1 -0.059 -1.009 0.175 1.00 0.00 O HETATM 25 C23 UNL 1 0.793 -2.147 0.351 1.00 0.00 C HETATM 26 C24 UNL 1 1.701 -2.418 -0.784 1.00 0.00 C HETATM 27 C25 UNL 1 2.374 -3.781 -0.648 1.00 0.00 C HETATM 28 O3 UNL 1 1.408 -4.722 -0.375 1.00 0.00 O HETATM 29 P1 UNL 1 2.004 -6.271 -0.213 1.00 0.00 P HETATM 30 O4 UNL 1 3.252 -6.352 0.638 1.00 0.00 O HETATM 31 O5 UNL 1 2.346 -6.999 -1.723 1.00 0.00 O HETATM 32 O6 UNL 1 0.867 -7.292 0.529 1.00 0.00 O HETATM 33 O7 UNL 1 2.636 -1.415 -1.087 1.00 0.00 O HETATM 34 C26 UNL 1 2.697 -0.776 -2.306 1.00 0.00 C HETATM 35 O8 UNL 1 1.829 -1.143 -3.152 1.00 0.00 O HETATM 36 C27 UNL 1 3.701 0.239 -2.573 1.00 0.00 C HETATM 37 C28 UNL 1 4.682 0.550 -1.510 1.00 0.00 C HETATM 38 C29 UNL 1 5.524 -0.646 -1.081 1.00 0.00 C HETATM 39 C30 UNL 1 6.519 -0.295 -0.074 1.00 0.00 C HETATM 40 C31 UNL 1 7.801 -0.466 -0.197 1.00 0.00 C HETATM 41 C32 UNL 1 8.372 -1.066 -1.439 1.00 0.00 C HETATM 42 C33 UNL 1 9.073 -2.332 -1.116 1.00 0.00 C HETATM 43 C34 UNL 1 10.318 -2.532 -1.380 1.00 0.00 C HETATM 44 C35 UNL 1 11.246 -1.598 -2.021 1.00 0.00 C HETATM 45 C36 UNL 1 12.413 -1.272 -1.181 1.00 0.00 C HETATM 46 C37 UNL 1 12.727 -0.077 -0.807 1.00 0.00 C HETATM 47 C38 UNL 1 11.966 1.148 -1.162 1.00 0.00 C HETATM 48 C39 UNL 1 12.836 2.084 -1.928 1.00 0.00 C HETATM 49 C40 UNL 1 13.117 3.281 -1.529 1.00 0.00 C HETATM 50 C41 UNL 1 12.611 3.861 -0.269 1.00 0.00 C HETATM 51 C42 UNL 1 13.775 4.216 0.582 1.00 0.00 C HETATM 52 C43 UNL 1 14.019 3.753 1.772 1.00 0.00 C HETATM 53 C44 UNL 1 13.130 2.790 2.425 1.00 0.00 C HETATM 54 C45 UNL 1 12.564 3.328 3.730 1.00 0.00 C HETATM 55 H1 UNL 1 -16.693 4.057 -3.903 1.00 0.00 H HETATM 56 H2 UNL 1 -16.265 4.512 -2.208 1.00 0.00 H HETATM 57 H3 UNL 1 -15.806 5.568 -3.600 1.00 0.00 H HETATM 58 H4 UNL 1 -14.718 2.692 -3.413 1.00 0.00 H HETATM 59 H5 UNL 1 -14.209 4.056 -4.387 1.00 0.00 H HETATM 60 H6 UNL 1 -13.252 5.327 -2.471 1.00 0.00 H HETATM 61 H7 UNL 1 -12.385 3.939 -0.715 1.00 0.00 H HETATM 62 H8 UNL 1 -14.322 1.781 -1.865 1.00 0.00 H HETATM 63 H9 UNL 1 -12.633 1.545 -1.392 1.00 0.00 H HETATM 64 H10 UNL 1 -14.963 2.678 0.384 1.00 0.00 H HETATM 65 H11 UNL 1 -14.143 1.242 2.097 1.00 0.00 H HETATM 66 H12 UNL 1 -11.612 0.573 1.467 1.00 0.00 H HETATM 67 H13 UNL 1 -12.236 0.270 -0.188 1.00 0.00 H HETATM 68 H14 UNL 1 -13.779 -1.521 0.563 1.00 0.00 H HETATM 69 H15 UNL 1 -12.852 -2.780 2.343 1.00 0.00 H HETATM 70 H16 UNL 1 -11.171 -0.268 3.101 1.00 0.00 H HETATM 71 H17 UNL 1 -11.862 -1.511 4.107 1.00 0.00 H HETATM 72 H18 UNL 1 -10.505 -3.346 3.228 1.00 0.00 H HETATM 73 H19 UNL 1 -8.309 -2.783 2.552 1.00 0.00 H HETATM 74 H20 UNL 1 -8.417 -0.564 1.142 1.00 0.00 H HETATM 75 H21 UNL 1 -9.431 0.130 2.379 1.00 0.00 H HETATM 76 H22 UNL 1 -7.865 -0.161 4.201 1.00 0.00 H HETATM 77 H23 UNL 1 -5.541 0.161 3.572 1.00 0.00 H HETATM 78 H24 UNL 1 -5.491 0.635 1.010 1.00 0.00 H HETATM 79 H25 UNL 1 -6.691 -0.616 0.721 1.00 0.00 H HETATM 80 H26 UNL 1 -5.201 -2.420 1.770 1.00 0.00 H HETATM 81 H27 UNL 1 -3.032 -2.108 0.916 1.00 0.00 H HETATM 82 H28 UNL 1 -3.812 0.814 0.108 1.00 0.00 H HETATM 83 H29 UNL 1 -2.732 -0.320 -0.687 1.00 0.00 H HETATM 84 H30 UNL 1 -1.505 1.369 0.669 1.00 0.00 H HETATM 85 H31 UNL 1 -2.296 0.703 2.149 1.00 0.00 H HETATM 86 H32 UNL 1 1.359 -2.070 1.307 1.00 0.00 H HETATM 87 H33 UNL 1 0.102 -3.021 0.457 1.00 0.00 H HETATM 88 H34 UNL 1 1.064 -2.537 -1.715 1.00 0.00 H HETATM 89 H35 UNL 1 3.054 -3.778 0.257 1.00 0.00 H HETATM 90 H36 UNL 1 3.029 -3.998 -1.504 1.00 0.00 H HETATM 91 H37 UNL 1 3.307 -7.242 -1.777 1.00 0.00 H HETATM 92 H38 UNL 1 0.971 -7.307 1.502 1.00 0.00 H HETATM 93 H39 UNL 1 3.142 1.195 -2.799 1.00 0.00 H HETATM 94 H40 UNL 1 4.248 0.037 -3.531 1.00 0.00 H HETATM 95 H41 UNL 1 4.225 1.065 -0.637 1.00 0.00 H HETATM 96 H42 UNL 1 5.417 1.277 -1.937 1.00 0.00 H HETATM 97 H43 UNL 1 4.774 -1.346 -0.581 1.00 0.00 H HETATM 98 H44 UNL 1 5.855 -1.128 -1.993 1.00 0.00 H HETATM 99 H45 UNL 1 6.177 0.155 0.880 1.00 0.00 H HETATM 100 H46 UNL 1 8.529 -0.188 0.587 1.00 0.00 H HETATM 101 H47 UNL 1 7.688 -1.138 -2.284 1.00 0.00 H HETATM 102 H48 UNL 1 9.148 -0.311 -1.774 1.00 0.00 H HETATM 103 H49 UNL 1 8.445 -3.121 -0.620 1.00 0.00 H HETATM 104 H50 UNL 1 10.731 -3.521 -1.092 1.00 0.00 H HETATM 105 H51 UNL 1 10.825 -0.758 -2.538 1.00 0.00 H HETATM 106 H52 UNL 1 11.699 -2.234 -2.891 1.00 0.00 H HETATM 107 H53 UNL 1 13.059 -2.122 -0.858 1.00 0.00 H HETATM 108 H54 UNL 1 13.636 0.046 -0.173 1.00 0.00 H HETATM 109 H55 UNL 1 11.575 1.546 -0.220 1.00 0.00 H HETATM 110 H56 UNL 1 11.094 0.969 -1.824 1.00 0.00 H HETATM 111 H57 UNL 1 13.226 1.659 -2.882 1.00 0.00 H HETATM 112 H58 UNL 1 13.781 3.898 -2.186 1.00 0.00 H HETATM 113 H59 UNL 1 11.788 3.374 0.213 1.00 0.00 H HETATM 114 H60 UNL 1 12.177 4.885 -0.585 1.00 0.00 H HETATM 115 H61 UNL 1 14.473 4.945 0.124 1.00 0.00 H HETATM 116 H62 UNL 1 14.926 4.121 2.268 1.00 0.00 H HETATM 117 H63 UNL 1 13.785 1.919 2.732 1.00 0.00 H HETATM 118 H64 UNL 1 12.325 2.368 1.839 1.00 0.00 H HETATM 119 H65 UNL 1 12.177 2.466 4.299 1.00 0.00 H HETATM 120 H66 UNL 1 13.332 3.924 4.245 1.00 0.00 H HETATM 121 H67 UNL 1 11.686 3.981 3.544 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 58 59 CONECT 3 4 4 60 CONECT 4 5 61 CONECT 5 6 62 63 CONECT 6 7 7 64 CONECT 7 8 65 CONECT 8 9 66 67 CONECT 9 10 10 68 CONECT 10 11 69 CONECT 11 12 70 71 CONECT 12 13 13 72 CONECT 13 14 73 CONECT 14 15 74 75 CONECT 15 16 16 76 CONECT 16 17 77 CONECT 17 18 78 79 CONECT 18 19 19 80 CONECT 19 20 81 CONECT 20 21 82 83 CONECT 21 22 84 85 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 86 87 CONECT 26 27 33 88 CONECT 27 28 89 90 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 91 CONECT 32 92 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 93 94 CONECT 37 38 95 96 CONECT 38 39 97 98 CONECT 39 40 40 99 CONECT 40 41 100 CONECT 41 42 101 102 CONECT 42 43 43 103 CONECT 43 44 104 CONECT 44 45 105 106 CONECT 45 46 46 107 CONECT 46 47 108 CONECT 47 48 109 110 CONECT 48 49 49 111 CONECT 49 50 112 CONECT 50 51 113 114 CONECT 51 52 52 115 CONECT 52 53 116 CONECT 53 54 117 118 CONECT 54 119 120 121 END