COMPND HMDB0030609 HETATM 1 O1 UNL 1 1.119 -4.605 -2.389 1.00 0.00 O HETATM 2 C1 UNL 1 1.412 -3.771 -1.539 1.00 0.00 C HETATM 3 C2 UNL 1 2.713 -3.779 -0.786 1.00 0.00 C HETATM 4 C3 UNL 1 3.250 -2.376 -0.921 1.00 0.00 C HETATM 5 C4 UNL 1 4.633 -2.210 -0.481 1.00 0.00 C HETATM 6 C5 UNL 1 5.200 -0.964 -0.448 1.00 0.00 C HETATM 7 C6 UNL 1 6.501 -0.789 -0.003 1.00 0.00 C HETATM 8 C7 UNL 1 7.252 -1.872 0.415 1.00 0.00 C HETATM 9 O2 UNL 1 8.550 -1.695 0.859 1.00 0.00 O HETATM 10 C8 UNL 1 6.680 -3.128 0.381 1.00 0.00 C HETATM 11 O3 UNL 1 7.410 -4.225 0.795 1.00 0.00 O HETATM 12 C9 UNL 1 5.362 -3.299 -0.072 1.00 0.00 C HETATM 13 O4 UNL 1 2.367 -1.513 -0.266 1.00 0.00 O HETATM 14 C10 UNL 1 0.997 -1.571 -0.570 1.00 0.00 C HETATM 15 C11 UNL 1 0.481 -2.693 -1.210 1.00 0.00 C HETATM 16 C12 UNL 1 -0.850 -2.779 -1.525 1.00 0.00 C HETATM 17 O5 UNL 1 -1.428 -3.856 -2.152 1.00 0.00 O HETATM 18 C13 UNL 1 -1.644 -1.678 -1.166 1.00 0.00 C HETATM 19 C14 UNL 1 -1.175 -0.574 -0.543 1.00 0.00 C HETATM 20 O6 UNL 1 -1.992 0.464 -0.198 1.00 0.00 O HETATM 21 C15 UNL 1 -3.341 0.692 -0.358 1.00 0.00 C HETATM 22 O7 UNL 1 -3.846 0.044 -1.456 1.00 0.00 O HETATM 23 C16 UNL 1 -5.205 -0.059 -1.547 1.00 0.00 C HETATM 24 C17 UNL 1 -5.936 1.173 -1.980 1.00 0.00 C HETATM 25 O8 UNL 1 -5.790 2.262 -1.160 1.00 0.00 O HETATM 26 C18 UNL 1 -5.888 -0.621 -0.322 1.00 0.00 C HETATM 27 O9 UNL 1 -6.761 0.309 0.257 1.00 0.00 O HETATM 28 C19 UNL 1 -4.838 -0.959 0.709 1.00 0.00 C HETATM 29 O10 UNL 1 -5.506 -1.196 1.928 1.00 0.00 O HETATM 30 C20 UNL 1 -4.044 0.320 0.936 1.00 0.00 C HETATM 31 O11 UNL 1 -3.126 0.026 1.948 1.00 0.00 O HETATM 32 C21 UNL 1 0.210 -0.489 -0.219 1.00 0.00 C HETATM 33 C22 UNL 1 0.727 0.618 0.553 1.00 0.00 C HETATM 34 C23 UNL 1 1.598 0.427 1.714 1.00 0.00 C HETATM 35 O12 UNL 1 2.260 -0.579 2.009 1.00 0.00 O HETATM 36 C24 UNL 1 1.680 1.593 2.638 1.00 0.00 C HETATM 37 C25 UNL 1 2.004 1.491 3.970 1.00 0.00 C HETATM 38 O13 UNL 1 2.274 0.273 4.530 1.00 0.00 O HETATM 39 C26 UNL 1 2.064 2.642 4.788 1.00 0.00 C HETATM 40 C27 UNL 1 1.795 3.871 4.246 1.00 0.00 C HETATM 41 O14 UNL 1 1.844 5.043 5.039 1.00 0.00 O HETATM 42 C28 UNL 1 1.472 3.969 2.917 1.00 0.00 C HETATM 43 C29 UNL 1 1.410 2.830 2.096 1.00 0.00 C HETATM 44 O15 UNL 1 1.083 2.959 0.758 1.00 0.00 O HETATM 45 C30 UNL 1 0.990 1.917 -0.152 1.00 0.00 C HETATM 46 C31 UNL 1 0.099 2.196 -1.252 1.00 0.00 C HETATM 47 C32 UNL 1 0.277 1.507 -2.454 1.00 0.00 C HETATM 48 C33 UNL 1 -0.537 1.795 -3.524 1.00 0.00 C HETATM 49 C34 UNL 1 -1.530 2.753 -3.435 1.00 0.00 C HETATM 50 O16 UNL 1 -2.299 2.967 -4.583 1.00 0.00 O HETATM 51 C35 UNL 1 -1.704 3.426 -2.260 1.00 0.00 C HETATM 52 C36 UNL 1 -0.893 3.149 -1.173 1.00 0.00 C HETATM 53 H1 UNL 1 3.351 -4.537 -1.294 1.00 0.00 H HETATM 54 H2 UNL 1 2.516 -4.059 0.258 1.00 0.00 H HETATM 55 H3 UNL 1 3.184 -2.146 -2.020 1.00 0.00 H HETATM 56 H4 UNL 1 4.653 -0.081 -0.771 1.00 0.00 H HETATM 57 H5 UNL 1 6.964 0.186 0.032 1.00 0.00 H HETATM 58 H6 UNL 1 9.073 -2.500 1.160 1.00 0.00 H HETATM 59 H7 UNL 1 7.088 -5.165 0.814 1.00 0.00 H HETATM 60 H8 UNL 1 4.998 -4.322 -0.066 1.00 0.00 H HETATM 61 H9 UNL 1 -0.982 -4.668 -2.428 1.00 0.00 H HETATM 62 H10 UNL 1 -2.691 -1.801 -1.431 1.00 0.00 H HETATM 63 H11 UNL 1 -3.455 1.821 -0.528 1.00 0.00 H HETATM 64 H12 UNL 1 -5.395 -0.826 -2.367 1.00 0.00 H HETATM 65 H13 UNL 1 -7.021 0.907 -2.008 1.00 0.00 H HETATM 66 H14 UNL 1 -5.670 1.491 -3.012 1.00 0.00 H HETATM 67 H15 UNL 1 -6.652 2.461 -0.667 1.00 0.00 H HETATM 68 H16 UNL 1 -6.448 -1.565 -0.530 1.00 0.00 H HETATM 69 H17 UNL 1 -7.275 -0.212 0.944 1.00 0.00 H HETATM 70 H18 UNL 1 -4.194 -1.796 0.430 1.00 0.00 H HETATM 71 H19 UNL 1 -4.895 -1.555 2.602 1.00 0.00 H HETATM 72 H20 UNL 1 -4.699 1.114 1.292 1.00 0.00 H HETATM 73 H21 UNL 1 -2.582 -0.770 1.769 1.00 0.00 H HETATM 74 H22 UNL 1 -0.296 0.969 1.143 1.00 0.00 H HETATM 75 H23 UNL 1 2.260 -0.597 4.107 1.00 0.00 H HETATM 76 H24 UNL 1 2.314 2.552 5.821 1.00 0.00 H HETATM 77 H25 UNL 1 1.023 5.381 5.527 1.00 0.00 H HETATM 78 H26 UNL 1 1.256 4.914 2.459 1.00 0.00 H HETATM 79 H27 UNL 1 2.077 1.840 -0.595 1.00 0.00 H HETATM 80 H28 UNL 1 1.059 0.769 -2.475 1.00 0.00 H HETATM 81 H29 UNL 1 -0.346 1.227 -4.427 1.00 0.00 H HETATM 82 H30 UNL 1 -3.032 3.638 -4.603 1.00 0.00 H HETATM 83 H31 UNL 1 -2.482 4.170 -2.214 1.00 0.00 H HETATM 84 H32 UNL 1 -1.081 3.718 -0.266 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 15 CONECT 3 4 53 54 CONECT 4 5 13 55 CONECT 5 6 6 12 CONECT 6 7 56 CONECT 7 8 8 57 CONECT 8 9 10 CONECT 9 58 CONECT 10 11 12 12 CONECT 11 59 CONECT 12 60 CONECT 13 14 CONECT 14 15 15 32 CONECT 15 16 CONECT 16 17 18 18 CONECT 17 61 CONECT 18 19 62 CONECT 19 20 32 32 CONECT 20 21 CONECT 21 22 30 63 CONECT 22 23 CONECT 23 24 26 64 CONECT 24 25 65 66 CONECT 25 67 CONECT 26 27 28 68 CONECT 27 69 CONECT 28 29 30 70 CONECT 29 71 CONECT 30 31 72 CONECT 31 73 CONECT 32 33 CONECT 33 34 45 74 CONECT 34 35 35 36 CONECT 36 37 37 43 CONECT 37 38 39 CONECT 38 75 CONECT 39 40 40 76 CONECT 40 41 42 CONECT 41 77 CONECT 42 43 43 78 CONECT 43 44 CONECT 44 45 CONECT 45 46 79 CONECT 46 47 47 52 CONECT 47 48 80 CONECT 48 49 49 81 CONECT 49 50 51 CONECT 50 82 CONECT 51 52 52 83 CONECT 52 84 END