COMPND HMDB0014837 HETATM 1 C1 UNL 1 -2.031 -0.129 3.183 1.00 0.00 C HETATM 2 O1 UNL 1 -2.063 0.141 1.908 1.00 0.00 O HETATM 3 C2 UNL 1 -1.169 0.405 0.997 1.00 0.00 C HETATM 4 C3 UNL 1 -0.154 -0.743 0.898 1.00 0.00 C HETATM 5 C4 UNL 1 0.895 -0.528 1.923 1.00 0.00 C HETATM 6 C5 UNL 1 1.796 -1.644 2.279 1.00 0.00 C HETATM 7 O2 UNL 1 2.612 -2.234 1.370 1.00 0.00 O HETATM 8 C6 UNL 1 2.356 -2.971 0.279 1.00 0.00 C HETATM 9 O3 UNL 1 1.165 -3.223 -0.033 1.00 0.00 O HETATM 10 C7 UNL 1 3.443 -3.510 -0.590 1.00 0.00 C HETATM 11 C8 UNL 1 4.766 -3.260 -0.326 1.00 0.00 C HETATM 12 N1 UNL 1 5.772 -3.729 -1.080 1.00 0.00 N HETATM 13 C9 UNL 1 5.463 -4.483 -2.147 1.00 0.00 C HETATM 14 C10 UNL 1 4.154 -4.799 -2.505 1.00 0.00 C HETATM 15 BR1 UNL 1 3.776 -5.876 -4.028 1.00 0.00 BR HETATM 16 C11 UNL 1 3.143 -4.283 -1.684 1.00 0.00 C HETATM 17 C12 UNL 1 1.672 0.743 1.553 1.00 0.00 C HETATM 18 N2 UNL 1 0.722 1.843 1.754 1.00 0.00 N HETATM 19 C13 UNL 1 1.419 3.059 1.322 1.00 0.00 C HETATM 20 C14 UNL 1 -0.417 1.672 0.920 1.00 0.00 C HETATM 21 C15 UNL 1 -1.287 2.909 0.866 1.00 0.00 C HETATM 22 C16 UNL 1 -2.121 2.832 -0.377 1.00 0.00 C HETATM 23 C17 UNL 1 -2.718 3.697 -1.228 1.00 0.00 C HETATM 24 N3 UNL 1 -3.333 3.036 -2.229 1.00 0.00 N HETATM 25 C18 UNL 1 -4.061 3.629 -3.308 1.00 0.00 C HETATM 26 C19 UNL 1 -3.120 1.727 -2.008 1.00 0.00 C HETATM 27 C20 UNL 1 -3.460 0.534 -2.635 1.00 0.00 C HETATM 28 C21 UNL 1 -3.057 -0.694 -2.118 1.00 0.00 C HETATM 29 C22 UNL 1 -2.295 -0.797 -0.946 1.00 0.00 C HETATM 30 C23 UNL 1 -1.966 0.386 -0.333 1.00 0.00 C HETATM 31 C24 UNL 1 -2.366 1.576 -0.855 1.00 0.00 C HETATM 32 H1 UNL 1 -3.131 -0.225 3.528 1.00 0.00 H HETATM 33 H2 UNL 1 -1.667 -1.149 3.492 1.00 0.00 H HETATM 34 H3 UNL 1 -1.644 0.683 3.831 1.00 0.00 H HETATM 35 H4 UNL 1 -0.664 -1.704 1.134 1.00 0.00 H HETATM 36 H5 UNL 1 0.289 -0.733 -0.143 1.00 0.00 H HETATM 37 H6 UNL 1 0.348 -0.267 2.898 1.00 0.00 H HETATM 38 H7 UNL 1 2.478 -1.274 3.128 1.00 0.00 H HETATM 39 H8 UNL 1 1.159 -2.399 2.853 1.00 0.00 H HETATM 40 H9 UNL 1 5.007 -2.655 0.529 1.00 0.00 H HETATM 41 H10 UNL 1 6.227 -4.899 -2.803 1.00 0.00 H HETATM 42 H11 UNL 1 2.121 -4.495 -1.916 1.00 0.00 H HETATM 43 H12 UNL 1 2.509 0.922 2.242 1.00 0.00 H HETATM 44 H13 UNL 1 1.908 0.675 0.492 1.00 0.00 H HETATM 45 H14 UNL 1 1.285 3.231 0.237 1.00 0.00 H HETATM 46 H15 UNL 1 1.072 3.942 1.920 1.00 0.00 H HETATM 47 H16 UNL 1 2.512 2.989 1.514 1.00 0.00 H HETATM 48 H17 UNL 1 0.037 1.654 -0.140 1.00 0.00 H HETATM 49 H18 UNL 1 -0.639 3.795 0.739 1.00 0.00 H HETATM 50 H19 UNL 1 -1.883 3.082 1.780 1.00 0.00 H HETATM 51 H20 UNL 1 -2.697 4.788 -1.104 1.00 0.00 H HETATM 52 H21 UNL 1 -3.770 4.716 -3.375 1.00 0.00 H HETATM 53 H22 UNL 1 -3.862 3.125 -4.280 1.00 0.00 H HETATM 54 H23 UNL 1 -5.161 3.646 -3.142 1.00 0.00 H HETATM 55 H24 UNL 1 -4.054 0.611 -3.548 1.00 0.00 H HETATM 56 H25 UNL 1 -3.332 -1.613 -2.624 1.00 0.00 H HETATM 57 H26 UNL 1 -1.982 -1.732 -0.542 1.00 0.00 H CONECT 1 2 32 33 34 CONECT 2 3 CONECT 3 4 20 30 CONECT 4 5 35 36 CONECT 5 6 17 37 CONECT 6 7 38 39 CONECT 7 8 CONECT 8 9 9 10 CONECT 10 11 11 16 CONECT 11 12 40 CONECT 12 13 13 CONECT 13 14 41 CONECT 14 15 16 16 CONECT 16 42 CONECT 17 18 43 44 CONECT 18 19 20 CONECT 19 45 46 47 CONECT 20 21 48 CONECT 21 22 49 50 CONECT 22 23 23 31 CONECT 23 24 51 CONECT 24 25 26 CONECT 25 52 53 54 CONECT 26 27 27 31 CONECT 27 28 55 CONECT 28 29 29 56 CONECT 29 30 57 CONECT 30 31 31 END