COMPND HMDB0242439 HETATM 1 C1 UNL 1 0.663 2.982 0.580 1.00 0.00 C HETATM 2 C2 UNL 1 0.565 1.896 -0.430 1.00 0.00 C HETATM 3 C3 UNL 1 1.949 1.379 -0.719 1.00 0.00 C HETATM 4 C4 UNL 1 2.716 0.837 0.423 1.00 0.00 C HETATM 5 C5 UNL 1 4.064 0.398 -0.087 1.00 0.00 C HETATM 6 O1 UNL 1 4.309 0.542 -1.302 1.00 0.00 O HETATM 7 N1 UNL 1 5.010 -0.162 0.808 1.00 0.00 N HETATM 8 C6 UNL 1 6.321 -0.607 0.384 1.00 0.00 C HETATM 9 C7 UNL 1 7.369 0.255 1.031 1.00 0.00 C HETATM 10 C8 UNL 1 8.755 -0.110 0.674 1.00 0.00 C HETATM 11 C9 UNL 1 9.434 0.398 -0.416 1.00 0.00 C HETATM 12 C10 UNL 1 10.722 -0.000 -0.657 1.00 0.00 C HETATM 13 C11 UNL 1 11.360 -0.902 0.170 1.00 0.00 C HETATM 14 O2 UNL 1 12.661 -1.320 -0.052 1.00 0.00 O HETATM 15 C12 UNL 1 10.699 -1.430 1.275 1.00 0.00 C HETATM 16 O3 UNL 1 11.316 -2.337 2.121 1.00 0.00 O HETATM 17 C13 UNL 1 9.409 -1.006 1.482 1.00 0.00 C HETATM 18 C14 UNL 1 6.489 -2.050 0.617 1.00 0.00 C HETATM 19 O4 UNL 1 5.584 -2.765 1.141 1.00 0.00 O HETATM 20 O5 UNL 1 7.650 -2.711 0.275 1.00 0.00 O HETATM 21 C15 UNL 1 -0.484 0.912 -0.376 1.00 0.00 C HETATM 22 C16 UNL 1 -0.719 0.035 0.786 1.00 0.00 C HETATM 23 C17 UNL 1 -1.707 -0.977 0.156 1.00 0.00 C HETATM 24 C18 UNL 1 -2.329 -0.268 -0.995 1.00 0.00 C HETATM 25 C19 UNL 1 -3.799 -0.320 -1.108 1.00 0.00 C HETATM 26 C20 UNL 1 -4.220 -1.681 -1.587 1.00 0.00 C HETATM 27 C21 UNL 1 -5.310 -2.283 -0.766 1.00 0.00 C HETATM 28 C22 UNL 1 -6.384 -1.339 -0.362 1.00 0.00 C HETATM 29 C23 UNL 1 -7.138 -2.015 0.791 1.00 0.00 C HETATM 30 C24 UNL 1 -8.449 -1.301 0.907 1.00 0.00 C HETATM 31 O6 UNL 1 -9.220 -1.837 1.934 1.00 0.00 O HETATM 32 C25 UNL 1 -8.150 0.159 1.086 1.00 0.00 C HETATM 33 C26 UNL 1 -6.683 0.469 1.228 1.00 0.00 C HETATM 34 C27 UNL 1 -5.937 0.051 -0.021 1.00 0.00 C HETATM 35 C28 UNL 1 -6.242 0.963 -1.178 1.00 0.00 C HETATM 36 C29 UNL 1 -4.418 0.067 0.193 1.00 0.00 C HETATM 37 C30 UNL 1 -3.891 1.343 0.702 1.00 0.00 C HETATM 38 C31 UNL 1 -2.790 2.010 -0.077 1.00 0.00 C HETATM 39 O7 UNL 1 -2.245 2.955 0.788 1.00 0.00 O HETATM 40 C32 UNL 1 -1.869 1.210 -0.848 1.00 0.00 C HETATM 41 C33 UNL 1 -1.726 1.707 -2.286 1.00 0.00 C HETATM 42 H1 UNL 1 0.313 2.751 1.591 1.00 0.00 H HETATM 43 H2 UNL 1 0.190 3.926 0.245 1.00 0.00 H HETATM 44 H3 UNL 1 1.754 3.297 0.733 1.00 0.00 H HETATM 45 H4 UNL 1 0.366 2.486 -1.449 1.00 0.00 H HETATM 46 H5 UNL 1 1.786 0.513 -1.435 1.00 0.00 H HETATM 47 H6 UNL 1 2.587 2.150 -1.210 1.00 0.00 H HETATM 48 H7 UNL 1 2.843 1.560 1.263 1.00 0.00 H HETATM 49 H8 UNL 1 2.319 -0.079 0.900 1.00 0.00 H HETATM 50 H9 UNL 1 4.768 -0.265 1.818 1.00 0.00 H HETATM 51 H10 UNL 1 6.406 -0.433 -0.710 1.00 0.00 H HETATM 52 H11 UNL 1 7.299 0.273 2.138 1.00 0.00 H HETATM 53 H12 UNL 1 7.142 1.317 0.721 1.00 0.00 H HETATM 54 H13 UNL 1 8.925 1.107 -1.061 1.00 0.00 H HETATM 55 H14 UNL 1 11.256 0.402 -1.516 1.00 0.00 H HETATM 56 H15 UNL 1 13.148 -0.940 -0.851 1.00 0.00 H HETATM 57 H16 UNL 1 10.784 -2.684 2.906 1.00 0.00 H HETATM 58 H17 UNL 1 8.911 -1.434 2.358 1.00 0.00 H HETATM 59 H18 UNL 1 7.739 -3.454 -0.385 1.00 0.00 H HETATM 60 H19 UNL 1 -0.159 0.126 -1.204 1.00 0.00 H HETATM 61 H20 UNL 1 0.112 -0.482 1.243 1.00 0.00 H HETATM 62 H21 UNL 1 -1.284 0.514 1.617 1.00 0.00 H HETATM 63 H22 UNL 1 -2.362 -1.400 0.904 1.00 0.00 H HETATM 64 H23 UNL 1 -1.035 -1.820 -0.183 1.00 0.00 H HETATM 65 H24 UNL 1 -1.885 -0.691 -1.937 1.00 0.00 H HETATM 66 H25 UNL 1 -4.120 0.422 -1.865 1.00 0.00 H HETATM 67 H26 UNL 1 -3.363 -2.405 -1.605 1.00 0.00 H HETATM 68 H27 UNL 1 -4.560 -1.645 -2.660 1.00 0.00 H HETATM 69 H28 UNL 1 -4.941 -2.806 0.145 1.00 0.00 H HETATM 70 H29 UNL 1 -5.776 -3.099 -1.393 1.00 0.00 H HETATM 71 H30 UNL 1 -7.123 -1.295 -1.214 1.00 0.00 H HETATM 72 H31 UNL 1 -7.273 -3.080 0.442 1.00 0.00 H HETATM 73 H32 UNL 1 -6.543 -2.063 1.700 1.00 0.00 H HETATM 74 H33 UNL 1 -8.997 -1.489 -0.061 1.00 0.00 H HETATM 75 H34 UNL 1 -9.884 -2.480 1.566 1.00 0.00 H HETATM 76 H35 UNL 1 -8.576 0.786 0.294 1.00 0.00 H HETATM 77 H36 UNL 1 -8.625 0.454 2.067 1.00 0.00 H HETATM 78 H37 UNL 1 -6.259 -0.083 2.099 1.00 0.00 H HETATM 79 H38 UNL 1 -6.594 1.537 1.472 1.00 0.00 H HETATM 80 H39 UNL 1 -5.557 1.832 -1.249 1.00 0.00 H HETATM 81 H40 UNL 1 -6.139 0.432 -2.165 1.00 0.00 H HETATM 82 H41 UNL 1 -7.267 1.392 -1.143 1.00 0.00 H HETATM 83 H42 UNL 1 -4.269 -0.717 0.986 1.00 0.00 H HETATM 84 H43 UNL 1 -4.768 2.055 0.792 1.00 0.00 H HETATM 85 H44 UNL 1 -3.553 1.260 1.780 1.00 0.00 H HETATM 86 H45 UNL 1 -3.354 2.670 -0.819 1.00 0.00 H HETATM 87 H46 UNL 1 -2.514 2.858 1.715 1.00 0.00 H HETATM 88 H47 UNL 1 -2.721 1.603 -2.753 1.00 0.00 H HETATM 89 H48 UNL 1 -1.521 2.815 -2.272 1.00 0.00 H HETATM 90 H49 UNL 1 -0.961 1.160 -2.847 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 21 45 CONECT 3 4 46 47 CONECT 4 5 48 49 CONECT 5 6 6 7 CONECT 7 8 50 CONECT 8 9 18 51 CONECT 9 10 52 53 CONECT 10 11 11 17 CONECT 11 12 54 CONECT 12 13 13 55 CONECT 13 14 15 CONECT 14 56 CONECT 15 16 17 17 CONECT 16 57 CONECT 17 58 CONECT 18 19 19 20 CONECT 20 59 CONECT 21 22 40 60 CONECT 22 23 61 62 CONECT 23 24 63 64 CONECT 24 25 40 65 CONECT 25 26 36 66 CONECT 26 27 67 68 CONECT 27 28 69 70 CONECT 28 29 34 71 CONECT 29 30 72 73 CONECT 30 31 32 74 CONECT 31 75 CONECT 32 33 76 77 CONECT 33 34 78 79 CONECT 34 35 36 CONECT 35 80 81 82 CONECT 36 37 83 CONECT 37 38 84 85 CONECT 38 39 40 86 CONECT 39 87 CONECT 40 41 CONECT 41 88 89 90 END