COMPND HMDB0248021 HETATM 1 C1 UNL 1 -2.618 2.814 -3.117 1.00 0.00 C HETATM 2 C2 UNL 1 -2.620 1.884 -1.950 1.00 0.00 C HETATM 3 C3 UNL 1 -3.724 1.281 -1.403 1.00 0.00 C HETATM 4 C4 UNL 1 -4.772 0.747 -0.917 1.00 0.00 C HETATM 5 C5 UNL 1 -6.127 1.078 -1.168 1.00 0.00 C HETATM 6 C6 UNL 1 -7.168 0.421 -0.609 1.00 0.00 C HETATM 7 C7 UNL 1 -6.815 -0.693 0.294 1.00 0.00 C HETATM 8 C8 UNL 1 -8.448 1.027 -0.789 1.00 0.00 C HETATM 9 C9 UNL 1 -9.660 0.804 -0.573 1.00 0.00 C HETATM 10 C10 UNL 1 -10.629 -0.066 -0.098 1.00 0.00 C HETATM 11 C11 UNL 1 -11.928 0.417 0.064 1.00 0.00 C HETATM 12 C12 UNL 1 -12.293 1.816 -0.269 1.00 0.00 C HETATM 13 C13 UNL 1 -12.862 -0.486 0.720 1.00 0.00 C HETATM 14 O1 UNL 1 -14.067 -0.419 0.360 1.00 0.00 O HETATM 15 C14 UNL 1 -12.385 -1.433 1.760 1.00 0.00 C HETATM 16 C15 UNL 1 -11.066 -2.071 1.343 1.00 0.00 C HETATM 17 C16 UNL 1 -10.658 -1.554 0.006 1.00 0.00 C HETATM 18 C17 UNL 1 -9.487 -2.258 -0.537 1.00 0.00 C HETATM 19 C18 UNL 1 -11.809 -1.995 -0.997 1.00 0.00 C HETATM 20 C19 UNL 1 -1.359 1.522 -1.546 1.00 0.00 C HETATM 21 C20 UNL 1 -0.245 2.044 -2.283 1.00 0.00 C HETATM 22 C21 UNL 1 1.024 1.830 -1.982 1.00 0.00 C HETATM 23 C22 UNL 1 1.451 1.073 -0.880 1.00 0.00 C HETATM 24 C23 UNL 1 2.697 0.820 -0.560 1.00 0.00 C HETATM 25 C24 UNL 1 3.800 1.320 -1.382 1.00 0.00 C HETATM 26 C25 UNL 1 2.966 0.098 0.672 1.00 0.00 C HETATM 27 C26 UNL 1 4.062 -0.258 1.237 1.00 0.00 C HETATM 28 C27 UNL 1 5.412 -0.071 0.866 1.00 0.00 C HETATM 29 C28 UNL 1 6.446 -0.518 1.639 1.00 0.00 C HETATM 30 C29 UNL 1 6.105 -1.210 2.898 1.00 0.00 C HETATM 31 C30 UNL 1 7.801 -0.322 1.175 1.00 0.00 C HETATM 32 C31 UNL 1 8.887 -0.662 1.799 1.00 0.00 C HETATM 33 C32 UNL 1 10.260 -0.467 1.328 1.00 0.00 C HETATM 34 C33 UNL 1 11.259 -0.844 2.096 1.00 0.00 C HETATM 35 C34 UNL 1 10.963 -1.477 3.440 1.00 0.00 C HETATM 36 C35 UNL 1 12.652 -0.654 1.718 1.00 0.00 C HETATM 37 O2 UNL 1 13.578 -1.325 2.212 1.00 0.00 O HETATM 38 C36 UNL 1 12.888 0.413 0.675 1.00 0.00 C HETATM 39 O3 UNL 1 14.187 0.436 0.264 1.00 0.00 O HETATM 40 C37 UNL 1 11.958 -0.000 -0.461 1.00 0.00 C HETATM 41 C38 UNL 1 10.513 0.045 -0.025 1.00 0.00 C HETATM 42 C39 UNL 1 9.800 -0.966 -0.965 1.00 0.00 C HETATM 43 C40 UNL 1 9.977 1.407 -0.331 1.00 0.00 C HETATM 44 H1 UNL 1 -3.676 3.111 -3.370 1.00 0.00 H HETATM 45 H2 UNL 1 -2.110 3.760 -2.934 1.00 0.00 H HETATM 46 H3 UNL 1 -2.216 2.357 -4.027 1.00 0.00 H HETATM 47 H4 UNL 1 -4.577 2.114 -2.196 1.00 0.00 H HETATM 48 H5 UNL 1 -4.596 -0.162 -0.272 1.00 0.00 H HETATM 49 H6 UNL 1 -6.342 1.918 -1.863 1.00 0.00 H HETATM 50 H7 UNL 1 -7.646 -0.868 1.044 1.00 0.00 H HETATM 51 H8 UNL 1 -6.668 -1.637 -0.231 1.00 0.00 H HETATM 52 H9 UNL 1 -5.944 -0.405 0.967 1.00 0.00 H HETATM 53 H10 UNL 1 -8.272 2.104 -1.309 1.00 0.00 H HETATM 54 H11 UNL 1 -10.260 1.806 -0.996 1.00 0.00 H HETATM 55 H12 UNL 1 -13.333 2.005 0.068 1.00 0.00 H HETATM 56 H13 UNL 1 -12.221 1.990 -1.368 1.00 0.00 H HETATM 57 H14 UNL 1 -11.661 2.572 0.235 1.00 0.00 H HETATM 58 H15 UNL 1 -13.137 -2.225 1.853 1.00 0.00 H HETATM 59 H16 UNL 1 -12.286 -0.895 2.719 1.00 0.00 H HETATM 60 H17 UNL 1 -11.240 -3.188 1.206 1.00 0.00 H HETATM 61 H18 UNL 1 -10.341 -1.938 2.123 1.00 0.00 H HETATM 62 H19 UNL 1 -9.838 -3.211 -1.082 1.00 0.00 H HETATM 63 H20 UNL 1 -8.907 -1.667 -1.267 1.00 0.00 H HETATM 64 H21 UNL 1 -8.796 -2.678 0.224 1.00 0.00 H HETATM 65 H22 UNL 1 -12.543 -2.528 -0.407 1.00 0.00 H HETATM 66 H23 UNL 1 -11.344 -2.659 -1.766 1.00 0.00 H HETATM 67 H24 UNL 1 -12.214 -1.108 -1.474 1.00 0.00 H HETATM 68 H25 UNL 1 -1.286 0.866 -0.702 1.00 0.00 H HETATM 69 H26 UNL 1 -0.475 2.672 -3.172 1.00 0.00 H HETATM 70 H27 UNL 1 1.737 2.309 -2.712 1.00 0.00 H HETATM 71 H28 UNL 1 0.678 0.649 -0.211 1.00 0.00 H HETATM 72 H29 UNL 1 3.408 1.667 -2.397 1.00 0.00 H HETATM 73 H30 UNL 1 4.459 0.455 -1.736 1.00 0.00 H HETATM 74 H31 UNL 1 4.379 2.147 -1.017 1.00 0.00 H HETATM 75 H32 UNL 1 1.993 -0.185 1.202 1.00 0.00 H HETATM 76 H33 UNL 1 3.906 -0.820 2.211 1.00 0.00 H HETATM 77 H34 UNL 1 5.705 0.455 -0.022 1.00 0.00 H HETATM 78 H35 UNL 1 6.945 -1.655 3.444 1.00 0.00 H HETATM 79 H36 UNL 1 5.510 -0.475 3.521 1.00 0.00 H HETATM 80 H37 UNL 1 5.378 -2.049 2.740 1.00 0.00 H HETATM 81 H38 UNL 1 7.930 0.166 0.200 1.00 0.00 H HETATM 82 H39 UNL 1 8.734 -1.157 2.770 1.00 0.00 H HETATM 83 H40 UNL 1 10.266 -0.906 4.039 1.00 0.00 H HETATM 84 H41 UNL 1 10.625 -2.519 3.251 1.00 0.00 H HETATM 85 H42 UNL 1 11.924 -1.544 3.973 1.00 0.00 H HETATM 86 H43 UNL 1 12.516 1.354 1.098 1.00 0.00 H HETATM 87 H44 UNL 1 14.832 0.484 1.001 1.00 0.00 H HETATM 88 H45 UNL 1 12.176 0.580 -1.355 1.00 0.00 H HETATM 89 H46 UNL 1 12.257 -1.066 -0.683 1.00 0.00 H HETATM 90 H47 UNL 1 9.196 -0.422 -1.717 1.00 0.00 H HETATM 91 H48 UNL 1 9.215 -1.707 -0.396 1.00 0.00 H HETATM 92 H49 UNL 1 10.565 -1.549 -1.519 1.00 0.00 H HETATM 93 H50 UNL 1 9.347 1.396 -1.281 1.00 0.00 H HETATM 94 H51 UNL 1 10.821 2.103 -0.630 1.00 0.00 H HETATM 95 H52 UNL 1 9.477 1.899 0.503 1.00 0.00 H CONECT 1 2 44 45 46 CONECT 2 3 20 20 CONECT 3 4 4 47 CONECT 4 5 48 CONECT 5 6 6 49 CONECT 6 7 8 CONECT 7 50 51 52 CONECT 8 9 9 53 CONECT 9 10 54 CONECT 10 11 11 17 CONECT 11 12 13 CONECT 12 55 56 57 CONECT 13 14 14 15 CONECT 15 16 58 59 CONECT 16 17 60 61 CONECT 17 18 19 CONECT 18 62 63 64 CONECT 19 65 66 67 CONECT 20 21 68 CONECT 21 22 22 69 CONECT 22 23 70 CONECT 23 24 24 71 CONECT 24 25 26 CONECT 25 72 73 74 CONECT 26 27 27 75 CONECT 27 28 76 CONECT 28 29 29 77 CONECT 29 30 31 CONECT 30 78 79 80 CONECT 31 32 32 81 CONECT 32 33 82 CONECT 33 34 34 41 CONECT 34 35 36 CONECT 35 83 84 85 CONECT 36 37 37 38 CONECT 38 39 40 86 CONECT 39 87 CONECT 40 41 88 89 CONECT 41 42 43 CONECT 42 90 91 92 CONECT 43 93 94 95 END