COMPND HMDB0038858 HETATM 1 O1 UNL 1 2.918 1.500 2.136 1.00 0.00 O HETATM 2 C1 UNL 1 3.357 1.504 0.973 1.00 0.00 C HETATM 3 O2 UNL 1 3.088 0.407 0.208 1.00 0.00 O HETATM 4 C2 UNL 1 2.362 -0.696 0.649 1.00 0.00 C HETATM 5 C3 UNL 1 3.151 -1.945 0.818 1.00 0.00 C HETATM 6 C4 UNL 1 2.290 -3.002 1.405 1.00 0.00 C HETATM 7 C5 UNL 1 2.846 -4.067 2.083 1.00 0.00 C HETATM 8 O3 UNL 1 4.220 -4.174 2.236 1.00 0.00 O HETATM 9 C6 UNL 1 2.056 -5.069 2.635 1.00 0.00 C HETATM 10 C7 UNL 1 0.678 -5.026 2.520 1.00 0.00 C HETATM 11 O4 UNL 1 -0.102 -6.033 3.075 1.00 0.00 O HETATM 12 C8 UNL 1 0.143 -3.943 1.834 1.00 0.00 C HETATM 13 C9 UNL 1 0.919 -2.941 1.281 1.00 0.00 C HETATM 14 O5 UNL 1 0.324 -1.898 0.615 1.00 0.00 O HETATM 15 C10 UNL 1 1.012 -0.829 0.024 1.00 0.00 C HETATM 16 C11 UNL 1 0.948 -1.013 -1.426 1.00 0.00 C HETATM 17 C12 UNL 1 2.122 -0.997 -2.140 1.00 0.00 C HETATM 18 C13 UNL 1 2.065 -1.207 -3.502 1.00 0.00 C HETATM 19 O6 UNL 1 3.250 -1.192 -4.226 1.00 0.00 O HETATM 20 C14 UNL 1 0.832 -1.424 -4.092 1.00 0.00 C HETATM 21 O7 UNL 1 0.832 -1.633 -5.481 1.00 0.00 O HETATM 22 C15 UNL 1 -0.334 -1.437 -3.368 1.00 0.00 C HETATM 23 C16 UNL 1 -0.308 -1.225 -1.983 1.00 0.00 C HETATM 24 C17 UNL 1 -1.722 -1.292 -1.555 1.00 0.00 C HETATM 25 C18 UNL 1 -2.248 -0.175 -0.779 1.00 0.00 C HETATM 26 C19 UNL 1 -2.520 -0.012 0.679 1.00 0.00 C HETATM 27 O8 UNL 1 -2.871 1.326 1.005 1.00 0.00 O HETATM 28 C20 UNL 1 -4.184 1.673 1.214 1.00 0.00 C HETATM 29 C21 UNL 1 -4.749 2.830 0.724 1.00 0.00 C HETATM 30 C22 UNL 1 -6.063 3.094 0.982 1.00 0.00 C HETATM 31 O9 UNL 1 -6.625 4.260 0.485 1.00 0.00 O HETATM 32 C23 UNL 1 -6.819 2.223 1.719 1.00 0.00 C HETATM 33 C24 UNL 1 -6.254 1.045 2.221 1.00 0.00 C HETATM 34 O10 UNL 1 -7.030 0.176 2.964 1.00 0.00 O HETATM 35 C25 UNL 1 -4.949 0.773 1.971 1.00 0.00 C HETATM 36 C26 UNL 1 -4.207 -0.427 2.421 1.00 0.00 C HETATM 37 C27 UNL 1 -3.531 -1.021 1.174 1.00 0.00 C HETATM 38 O11 UNL 1 -4.505 -1.322 0.257 1.00 0.00 O HETATM 39 C28 UNL 1 -2.584 0.840 -1.610 1.00 0.00 C HETATM 40 C29 UNL 1 -2.293 0.412 -2.988 1.00 0.00 C HETATM 41 O12 UNL 1 -1.986 1.040 -4.005 1.00 0.00 O HETATM 42 C30 UNL 1 -2.465 -1.078 -2.884 1.00 0.00 C HETATM 43 O13 UNL 1 -3.762 -1.489 -2.858 1.00 0.00 O HETATM 44 O14 UNL 1 -1.623 -1.642 -3.818 1.00 0.00 O HETATM 45 C31 UNL 1 4.122 2.657 0.489 1.00 0.00 C HETATM 46 C32 UNL 1 4.382 3.759 1.266 1.00 0.00 C HETATM 47 C33 UNL 1 5.097 4.842 0.803 1.00 0.00 C HETATM 48 O15 UNL 1 5.348 5.947 1.610 1.00 0.00 O HETATM 49 C34 UNL 1 5.576 4.821 -0.502 1.00 0.00 C HETATM 50 O16 UNL 1 6.288 5.931 -0.922 1.00 0.00 O HETATM 51 C35 UNL 1 5.336 3.731 -1.316 1.00 0.00 C HETATM 52 O17 UNL 1 5.809 3.699 -2.618 1.00 0.00 O HETATM 53 C36 UNL 1 4.603 2.658 -0.794 1.00 0.00 C HETATM 54 H1 UNL 1 2.093 -0.429 1.739 1.00 0.00 H HETATM 55 H2 UNL 1 3.922 -1.708 1.620 1.00 0.00 H HETATM 56 H3 UNL 1 3.732 -2.301 -0.036 1.00 0.00 H HETATM 57 H4 UNL 1 4.846 -3.496 1.868 1.00 0.00 H HETATM 58 H5 UNL 1 2.475 -5.909 3.167 1.00 0.00 H HETATM 59 H6 UNL 1 -0.304 -6.838 2.464 1.00 0.00 H HETATM 60 H7 UNL 1 -0.937 -3.931 1.758 1.00 0.00 H HETATM 61 H8 UNL 1 0.466 0.114 0.315 1.00 0.00 H HETATM 62 H9 UNL 1 3.104 -0.822 -1.696 1.00 0.00 H HETATM 63 H10 UNL 1 3.335 -1.329 -5.206 1.00 0.00 H HETATM 64 H11 UNL 1 -0.057 -1.797 -5.942 1.00 0.00 H HETATM 65 H12 UNL 1 -1.984 -2.263 -1.104 1.00 0.00 H HETATM 66 H13 UNL 1 -1.598 -0.214 1.230 1.00 0.00 H HETATM 67 H14 UNL 1 -4.147 3.536 0.131 1.00 0.00 H HETATM 68 H15 UNL 1 -6.623 5.119 0.996 1.00 0.00 H HETATM 69 H16 UNL 1 -7.867 2.414 1.937 1.00 0.00 H HETATM 70 H17 UNL 1 -6.647 -0.661 3.329 1.00 0.00 H HETATM 71 H18 UNL 1 -3.380 -0.144 3.117 1.00 0.00 H HETATM 72 H19 UNL 1 -4.799 -1.213 2.876 1.00 0.00 H HETATM 73 H20 UNL 1 -3.031 -1.958 1.490 1.00 0.00 H HETATM 74 H21 UNL 1 -5.351 -1.472 0.752 1.00 0.00 H HETATM 75 H22 UNL 1 -2.990 1.805 -1.367 1.00 0.00 H HETATM 76 H23 UNL 1 -3.844 -2.342 -2.360 1.00 0.00 H HETATM 77 H24 UNL 1 4.018 3.799 2.290 1.00 0.00 H HETATM 78 H25 UNL 1 5.867 6.726 1.270 1.00 0.00 H HETATM 79 H26 UNL 1 6.699 6.082 -1.817 1.00 0.00 H HETATM 80 H27 UNL 1 6.334 4.481 -2.975 1.00 0.00 H HETATM 81 H28 UNL 1 4.427 1.812 -1.457 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 45 CONECT 3 4 CONECT 4 5 15 54 CONECT 5 6 55 56 CONECT 6 7 7 13 CONECT 7 8 9 CONECT 8 57 CONECT 9 10 10 58 CONECT 10 11 12 CONECT 11 59 CONECT 12 13 13 60 CONECT 13 14 CONECT 14 15 CONECT 15 16 61 CONECT 16 17 17 23 CONECT 17 18 62 CONECT 18 19 20 20 CONECT 19 63 CONECT 20 21 22 CONECT 21 64 CONECT 22 23 23 44 CONECT 23 24 CONECT 24 25 42 65 CONECT 25 26 39 39 CONECT 26 27 37 66 CONECT 27 28 CONECT 28 29 29 35 CONECT 29 30 67 CONECT 30 31 32 32 CONECT 31 68 CONECT 32 33 69 CONECT 33 34 35 35 CONECT 34 70 CONECT 35 36 CONECT 36 37 71 72 CONECT 37 38 73 CONECT 38 74 CONECT 39 40 75 CONECT 40 41 41 42 CONECT 42 43 44 CONECT 43 76 CONECT 45 46 46 53 CONECT 46 47 77 CONECT 47 48 49 49 CONECT 48 78 CONECT 49 50 51 CONECT 50 79 CONECT 51 52 53 53 CONECT 52 80 CONECT 53 81 END