COMPND HMDB0015360 HETATM 1 C1 UNL 1 -1.218 -2.267 -6.392 1.00 0.00 C HETATM 2 C2 UNL 1 -0.908 -1.446 -5.202 1.00 0.00 C HETATM 3 O1 UNL 1 0.016 -0.576 -5.293 1.00 0.00 O HETATM 4 O2 UNL 1 -1.601 -1.615 -4.019 1.00 0.00 O HETATM 5 C3 UNL 1 -1.298 -0.826 -2.880 1.00 0.00 C HETATM 6 C4 UNL 1 -2.488 0.078 -2.607 1.00 0.00 C HETATM 7 O3 UNL 1 -2.213 1.224 -2.881 1.00 0.00 O HETATM 8 C5 UNL 1 -3.875 -0.083 -2.100 1.00 0.00 C HETATM 9 C6 UNL 1 -4.724 -0.784 -3.102 1.00 0.00 C HETATM 10 C7 UNL 1 -4.432 1.378 -2.323 1.00 0.00 C HETATM 11 O4 UNL 1 -4.421 1.686 -3.654 1.00 0.00 O HETATM 12 C8 UNL 1 -5.814 1.490 -1.805 1.00 0.00 C HETATM 13 C9 UNL 1 -6.273 0.643 -0.712 1.00 0.00 C HETATM 14 O5 UNL 1 -7.277 -0.319 -0.976 1.00 0.00 O HETATM 15 C10 UNL 1 -6.334 -1.295 -0.656 1.00 0.00 C HETATM 16 C11 UNL 1 -5.382 -0.358 -0.085 1.00 0.00 C HETATM 17 O6 UNL 1 -5.361 -0.179 1.321 1.00 0.00 O HETATM 18 C12 UNL 1 -6.446 -0.226 2.128 1.00 0.00 C HETATM 19 C13 UNL 1 -6.399 -0.043 3.609 1.00 0.00 C HETATM 20 O7 UNL 1 -7.550 -0.433 1.622 1.00 0.00 O HETATM 21 C14 UNL 1 -3.946 -0.286 -0.667 1.00 0.00 C HETATM 22 C15 UNL 1 -2.989 -0.834 0.266 1.00 0.00 C HETATM 23 O8 UNL 1 -2.018 0.246 0.457 1.00 0.00 O HETATM 24 C16 UNL 1 -1.913 1.048 1.534 1.00 0.00 C HETATM 25 O9 UNL 1 -2.719 0.829 2.480 1.00 0.00 O HETATM 26 C17 UNL 1 -0.980 2.133 1.717 1.00 0.00 C HETATM 27 C18 UNL 1 -0.965 2.839 2.890 1.00 0.00 C HETATM 28 C19 UNL 1 -0.092 3.925 3.072 1.00 0.00 C HETATM 29 C20 UNL 1 0.754 4.281 2.067 1.00 0.00 C HETATM 30 C21 UNL 1 0.752 3.582 0.882 1.00 0.00 C HETATM 31 C22 UNL 1 -0.121 2.506 0.716 1.00 0.00 C HETATM 32 C23 UNL 1 -2.222 -2.049 0.316 1.00 0.00 C HETATM 33 O10 UNL 1 -2.916 -3.120 0.885 1.00 0.00 O HETATM 34 C24 UNL 1 -0.939 -1.940 1.119 1.00 0.00 C HETATM 35 C25 UNL 1 0.312 -1.731 0.325 1.00 0.00 C HETATM 36 O11 UNL 1 1.155 -0.699 0.861 1.00 0.00 O HETATM 37 C26 UNL 1 2.445 -0.920 1.309 1.00 0.00 C HETATM 38 O12 UNL 1 2.848 -2.132 1.211 1.00 0.00 O HETATM 39 C27 UNL 1 3.359 0.095 1.873 1.00 0.00 C HETATM 40 O13 UNL 1 2.754 1.320 1.897 1.00 0.00 O HETATM 41 C28 UNL 1 4.655 0.182 1.090 1.00 0.00 C HETATM 42 N1 UNL 1 5.575 1.130 1.670 1.00 0.00 N HETATM 43 C29 UNL 1 5.982 2.317 1.010 1.00 0.00 C HETATM 44 O14 UNL 1 5.507 2.534 -0.132 1.00 0.00 O HETATM 45 C30 UNL 1 6.910 3.271 1.596 1.00 0.00 C HETATM 46 C31 UNL 1 7.506 3.114 2.818 1.00 0.00 C HETATM 47 C32 UNL 1 8.392 4.061 3.331 1.00 0.00 C HETATM 48 C33 UNL 1 8.701 5.188 2.627 1.00 0.00 C HETATM 49 C34 UNL 1 8.113 5.365 1.397 1.00 0.00 C HETATM 50 C35 UNL 1 7.234 4.423 0.893 1.00 0.00 C HETATM 51 C36 UNL 1 5.344 -1.123 1.017 1.00 0.00 C HETATM 52 C37 UNL 1 6.078 -1.589 2.079 1.00 0.00 C HETATM 53 C38 UNL 1 6.719 -2.803 2.015 1.00 0.00 C HETATM 54 C39 UNL 1 6.640 -3.579 0.886 1.00 0.00 C HETATM 55 C40 UNL 1 5.914 -3.135 -0.185 1.00 0.00 C HETATM 56 C41 UNL 1 5.265 -1.901 -0.111 1.00 0.00 C HETATM 57 C42 UNL 1 0.050 -1.317 -1.108 1.00 0.00 C HETATM 58 C43 UNL 1 1.033 -0.542 -1.889 1.00 0.00 C HETATM 59 C44 UNL 1 -1.097 -1.652 -1.704 1.00 0.00 C HETATM 60 C45 UNL 1 -1.829 -2.747 -0.974 1.00 0.00 C HETATM 61 C46 UNL 1 -2.953 -3.369 -1.695 1.00 0.00 C HETATM 62 C47 UNL 1 -0.881 -3.888 -0.714 1.00 0.00 C HETATM 63 H1 UNL 1 -1.458 -3.317 -6.144 1.00 0.00 H HETATM 64 H2 UNL 1 -0.326 -2.254 -7.084 1.00 0.00 H HETATM 65 H3 UNL 1 -2.040 -1.779 -6.980 1.00 0.00 H HETATM 66 H4 UNL 1 -0.494 -0.153 -3.151 1.00 0.00 H HETATM 67 H5 UNL 1 -4.309 -0.377 -4.112 1.00 0.00 H HETATM 68 H6 UNL 1 -4.588 -1.845 -3.277 1.00 0.00 H HETATM 69 H7 UNL 1 -5.768 -0.429 -3.211 1.00 0.00 H HETATM 70 H8 UNL 1 -3.723 2.017 -1.759 1.00 0.00 H HETATM 71 H9 UNL 1 -5.338 1.858 -4.008 1.00 0.00 H HETATM 72 H10 UNL 1 -6.539 1.354 -2.669 1.00 0.00 H HETATM 73 H11 UNL 1 -5.955 2.601 -1.590 1.00 0.00 H HETATM 74 H12 UNL 1 -6.770 1.301 0.074 1.00 0.00 H HETATM 75 H13 UNL 1 -6.869 -1.958 0.101 1.00 0.00 H HETATM 76 H14 UNL 1 -6.072 -1.987 -1.470 1.00 0.00 H HETATM 77 H15 UNL 1 -7.200 -0.659 4.061 1.00 0.00 H HETATM 78 H16 UNL 1 -5.434 -0.472 3.999 1.00 0.00 H HETATM 79 H17 UNL 1 -6.419 1.014 3.907 1.00 0.00 H HETATM 80 H18 UNL 1 -3.864 0.876 -0.363 1.00 0.00 H HETATM 81 H19 UNL 1 -3.495 -0.748 1.255 1.00 0.00 H HETATM 82 H20 UNL 1 -1.605 2.618 3.735 1.00 0.00 H HETATM 83 H21 UNL 1 -0.065 4.496 3.990 1.00 0.00 H HETATM 84 H22 UNL 1 1.443 5.131 2.196 1.00 0.00 H HETATM 85 H23 UNL 1 1.439 3.902 0.116 1.00 0.00 H HETATM 86 H24 UNL 1 -0.067 2.003 -0.240 1.00 0.00 H HETATM 87 H25 UNL 1 -2.860 -3.023 1.881 1.00 0.00 H HETATM 88 H26 UNL 1 -0.767 -2.834 1.775 1.00 0.00 H HETATM 89 H27 UNL 1 -0.952 -1.139 1.890 1.00 0.00 H HETATM 90 H28 UNL 1 0.983 -2.614 0.388 1.00 0.00 H HETATM 91 H29 UNL 1 3.666 -0.200 2.918 1.00 0.00 H HETATM 92 H30 UNL 1 3.321 1.959 2.401 1.00 0.00 H HETATM 93 H31 UNL 1 4.381 0.570 0.073 1.00 0.00 H HETATM 94 H32 UNL 1 5.976 0.953 2.625 1.00 0.00 H HETATM 95 H33 UNL 1 7.305 2.257 3.410 1.00 0.00 H HETATM 96 H34 UNL 1 8.865 3.924 4.313 1.00 0.00 H HETATM 97 H35 UNL 1 9.398 5.940 3.021 1.00 0.00 H HETATM 98 H36 UNL 1 8.375 6.269 0.857 1.00 0.00 H HETATM 99 H37 UNL 1 6.783 4.583 -0.078 1.00 0.00 H HETATM 100 H38 UNL 1 6.192 -1.037 3.009 1.00 0.00 H HETATM 101 H39 UNL 1 7.305 -3.192 2.838 1.00 0.00 H HETATM 102 H40 UNL 1 7.150 -4.552 0.828 1.00 0.00 H HETATM 103 H41 UNL 1 5.868 -3.761 -1.054 1.00 0.00 H HETATM 104 H42 UNL 1 4.707 -1.607 -0.989 1.00 0.00 H HETATM 105 H43 UNL 1 1.285 -1.004 -2.881 1.00 0.00 H HETATM 106 H44 UNL 1 0.897 0.541 -1.908 1.00 0.00 H HETATM 107 H45 UNL 1 2.012 -0.673 -1.322 1.00 0.00 H HETATM 108 H46 UNL 1 -3.896 -2.940 -1.302 1.00 0.00 H HETATM 109 H47 UNL 1 -2.862 -3.362 -2.798 1.00 0.00 H HETATM 110 H48 UNL 1 -3.084 -4.475 -1.469 1.00 0.00 H HETATM 111 H49 UNL 1 0.049 -3.799 -1.351 1.00 0.00 H HETATM 112 H50 UNL 1 -0.729 -4.174 0.314 1.00 0.00 H HETATM 113 H51 UNL 1 -1.274 -4.880 -1.152 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 59 66 CONECT 6 7 7 8 CONECT 8 9 10 21 CONECT 9 67 68 69 CONECT 10 11 12 70 CONECT 11 71 CONECT 12 13 72 73 CONECT 13 14 16 74 CONECT 14 15 CONECT 15 16 75 76 CONECT 16 17 21 CONECT 17 18 CONECT 18 19 20 20 CONECT 19 77 78 79 CONECT 21 22 80 CONECT 22 23 32 81 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 27 31 CONECT 27 28 82 CONECT 28 29 29 83 CONECT 29 30 84 CONECT 30 31 31 85 CONECT 31 86 CONECT 32 33 34 60 CONECT 33 87 CONECT 34 35 88 89 CONECT 35 36 57 90 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 41 91 CONECT 40 92 CONECT 41 42 51 93 CONECT 42 43 94 CONECT 43 44 44 45 CONECT 45 46 46 50 CONECT 46 47 95 CONECT 47 48 48 96 CONECT 48 49 97 CONECT 49 50 50 98 CONECT 50 99 CONECT 51 52 52 56 CONECT 52 53 100 CONECT 53 54 54 101 CONECT 54 55 102 CONECT 55 56 56 103 CONECT 56 104 CONECT 57 58 59 59 CONECT 58 105 106 107 CONECT 59 60 CONECT 60 61 62 CONECT 61 108 109 110 CONECT 62 111 112 113 END