COMPND HMDB0253077 HETATM 1 C1 UNL 1 2.794 4.702 -0.544 1.00 0.00 C HETATM 2 C2 UNL 1 2.296 3.283 -0.490 1.00 0.00 C HETATM 3 C3 UNL 1 3.104 2.267 -0.708 1.00 0.00 C HETATM 4 C4 UNL 1 4.562 2.315 -1.018 1.00 0.00 C HETATM 5 C5 UNL 1 5.275 1.714 0.199 1.00 0.00 C HETATM 6 C6 UNL 1 4.964 2.576 1.367 1.00 0.00 C HETATM 7 O1 UNL 1 3.837 2.512 1.906 1.00 0.00 O HETATM 8 O2 UNL 1 5.940 3.438 1.835 1.00 0.00 O HETATM 9 C7 UNL 1 2.227 1.056 -0.593 1.00 0.00 C HETATM 10 C8 UNL 1 2.585 -0.241 -0.784 1.00 0.00 C HETATM 11 C9 UNL 1 1.995 -1.435 -0.412 1.00 0.00 C HETATM 12 N1 UNL 1 0.726 -1.590 -0.048 1.00 0.00 N HETATM 13 C10 UNL 1 0.487 -2.891 0.199 1.00 0.00 C HETATM 14 C11 UNL 1 -0.787 -3.344 0.617 1.00 0.00 C HETATM 15 C12 UNL 1 -1.876 -2.515 0.895 1.00 0.00 C HETATM 16 N2 UNL 1 -1.954 -1.298 1.452 1.00 0.00 N HETATM 17 C13 UNL 1 -3.223 -0.870 1.333 1.00 0.00 C HETATM 18 C14 UNL 1 -3.729 0.456 1.579 1.00 0.00 C HETATM 19 C15 UNL 1 -3.012 1.620 1.135 1.00 0.00 C HETATM 20 N3 UNL 1 -1.692 1.832 1.179 1.00 0.00 N HETATM 21 C16 UNL 1 -1.418 2.940 0.465 1.00 0.00 C HETATM 22 C17 UNL 1 -0.210 3.519 0.072 1.00 0.00 C HETATM 23 C18 UNL 1 0.970 2.809 -0.238 1.00 0.00 C HETATM 24 N4 UNL 1 0.989 1.466 -0.314 1.00 0.00 N HETATM 25 C19 UNL 1 -2.632 3.463 -0.035 1.00 0.00 C HETATM 26 C20 UNL 1 -2.841 4.722 -0.826 1.00 0.00 C HETATM 27 C21 UNL 1 -3.609 2.649 0.379 1.00 0.00 C HETATM 28 C22 UNL 1 -5.096 2.782 0.162 1.00 0.00 C HETATM 29 C23 UNL 1 -5.506 3.613 -0.977 1.00 0.00 C HETATM 30 O3 UNL 1 -5.595 3.280 1.382 1.00 0.00 O HETATM 31 C24 UNL 1 -3.985 -1.867 0.694 1.00 0.00 C HETATM 32 C25 UNL 1 -5.472 -1.799 0.428 1.00 0.00 C HETATM 33 C26 UNL 1 -3.166 -2.884 0.417 1.00 0.00 C HETATM 34 C27 UNL 1 -3.529 -4.178 -0.223 1.00 0.00 C HETATM 35 C28 UNL 1 -4.779 -4.227 -0.992 1.00 0.00 C HETATM 36 O4 UNL 1 -3.493 -5.218 0.736 1.00 0.00 O HETATM 37 C29 UNL 1 1.707 -3.607 -0.028 1.00 0.00 C HETATM 38 C30 UNL 1 1.980 -5.081 0.109 1.00 0.00 C HETATM 39 C31 UNL 1 2.658 -2.775 -0.400 1.00 0.00 C HETATM 40 C32 UNL 1 4.056 -3.116 -0.751 1.00 0.00 C HETATM 41 C33 UNL 1 5.081 -2.578 0.197 1.00 0.00 C HETATM 42 C34 UNL 1 6.445 -2.970 -0.266 1.00 0.00 C HETATM 43 O5 UNL 1 6.937 -4.105 -0.071 1.00 0.00 O HETATM 44 O6 UNL 1 7.171 -2.000 -0.942 1.00 0.00 O HETATM 45 H1 UNL 1 3.030 4.910 -1.627 1.00 0.00 H HETATM 46 H2 UNL 1 2.032 5.386 -0.156 1.00 0.00 H HETATM 47 H3 UNL 1 3.747 4.738 -0.010 1.00 0.00 H HETATM 48 H4 UNL 1 4.844 3.362 -1.135 1.00 0.00 H HETATM 49 H5 UNL 1 4.832 1.684 -1.898 1.00 0.00 H HETATM 50 H6 UNL 1 4.736 0.740 0.399 1.00 0.00 H HETATM 51 H7 UNL 1 6.351 1.595 0.049 1.00 0.00 H HETATM 52 H8 UNL 1 6.622 3.829 1.171 1.00 0.00 H HETATM 53 H9 UNL 1 3.547 -0.344 -1.379 1.00 0.00 H HETATM 54 H10 UNL 1 -0.828 -4.423 0.677 1.00 0.00 H HETATM 55 H11 UNL 1 -1.109 -0.807 1.994 1.00 0.00 H HETATM 56 H12 UNL 1 -4.678 0.567 2.051 1.00 0.00 H HETATM 57 H13 UNL 1 -0.924 1.274 1.765 1.00 0.00 H HETATM 58 H14 UNL 1 -0.082 4.590 -0.053 1.00 0.00 H HETATM 59 H15 UNL 1 -1.804 5.175 -1.007 1.00 0.00 H HETATM 60 H16 UNL 1 -3.347 5.509 -0.238 1.00 0.00 H HETATM 61 H17 UNL 1 -3.213 4.561 -1.842 1.00 0.00 H HETATM 62 H18 UNL 1 -5.504 1.745 0.106 1.00 0.00 H HETATM 63 H19 UNL 1 -5.081 3.302 -1.954 1.00 0.00 H HETATM 64 H20 UNL 1 -5.366 4.684 -0.824 1.00 0.00 H HETATM 65 H21 UNL 1 -6.652 3.505 -1.048 1.00 0.00 H HETATM 66 H22 UNL 1 -5.546 4.280 1.349 1.00 0.00 H HETATM 67 H23 UNL 1 -5.852 -1.036 1.194 1.00 0.00 H HETATM 68 H24 UNL 1 -5.709 -1.327 -0.535 1.00 0.00 H HETATM 69 H25 UNL 1 -5.921 -2.772 0.635 1.00 0.00 H HETATM 70 H26 UNL 1 -2.683 -4.461 -0.930 1.00 0.00 H HETATM 71 H27 UNL 1 -5.571 -4.768 -0.401 1.00 0.00 H HETATM 72 H28 UNL 1 -4.647 -4.952 -1.891 1.00 0.00 H HETATM 73 H29 UNL 1 -5.115 -3.320 -1.491 1.00 0.00 H HETATM 74 H30 UNL 1 -3.909 -6.039 0.353 1.00 0.00 H HETATM 75 H31 UNL 1 1.004 -5.637 0.142 1.00 0.00 H HETATM 76 H32 UNL 1 2.436 -5.205 1.124 1.00 0.00 H HETATM 77 H33 UNL 1 2.660 -5.457 -0.652 1.00 0.00 H HETATM 78 H34 UNL 1 4.272 -2.627 -1.748 1.00 0.00 H HETATM 79 H35 UNL 1 4.181 -4.189 -0.948 1.00 0.00 H HETATM 80 H36 UNL 1 5.030 -1.491 0.331 1.00 0.00 H HETATM 81 H37 UNL 1 4.860 -3.058 1.191 1.00 0.00 H HETATM 82 H38 UNL 1 8.175 -1.946 -0.847 1.00 0.00 H CONECT 1 2 45 46 47 CONECT 2 3 3 23 CONECT 3 4 9 CONECT 4 5 48 49 CONECT 5 6 50 51 CONECT 6 7 7 8 CONECT 8 52 CONECT 9 10 10 24 CONECT 10 11 53 CONECT 11 12 12 39 CONECT 12 13 CONECT 13 14 14 37 CONECT 14 15 54 CONECT 15 16 33 33 CONECT 16 17 55 CONECT 17 18 31 31 CONECT 18 19 19 56 CONECT 19 20 27 CONECT 20 21 57 CONECT 21 22 22 25 CONECT 22 23 58 CONECT 23 24 24 CONECT 25 26 27 27 CONECT 26 59 60 61 CONECT 27 28 CONECT 28 29 30 62 CONECT 29 63 64 65 CONECT 30 66 CONECT 31 32 33 CONECT 32 67 68 69 CONECT 33 34 CONECT 34 35 36 70 CONECT 35 71 72 73 CONECT 36 74 CONECT 37 38 39 39 CONECT 38 75 76 77 CONECT 39 40 CONECT 40 41 78 79 CONECT 41 42 80 81 CONECT 42 43 43 44 CONECT 44 82 END