COMPND HMDB0029513 HETATM 1 O1 UNL 1 -1.330 0.338 -2.381 1.00 0.00 O HETATM 2 C1 UNL 1 -1.461 -0.163 -1.237 1.00 0.00 C HETATM 3 O2 UNL 1 -0.863 0.514 -0.186 1.00 0.00 O HETATM 4 C2 UNL 1 -0.144 1.711 -0.412 1.00 0.00 C HETATM 5 C3 UNL 1 -0.851 2.862 0.231 1.00 0.00 C HETATM 6 O3 UNL 1 -2.094 2.855 0.408 1.00 0.00 O HETATM 7 C4 UNL 1 -0.114 4.047 0.682 1.00 0.00 C HETATM 8 C5 UNL 1 -0.623 5.301 0.654 1.00 0.00 C HETATM 9 O4 UNL 1 -1.885 5.562 0.190 1.00 0.00 O HETATM 10 C6 UNL 1 0.201 6.337 1.122 1.00 0.00 C HETATM 11 C7 UNL 1 1.471 6.130 1.594 1.00 0.00 C HETATM 12 O5 UNL 1 2.264 7.174 2.051 1.00 0.00 O HETATM 13 C8 UNL 1 1.959 4.844 1.609 1.00 0.00 C HETATM 14 C9 UNL 1 1.162 3.816 1.153 1.00 0.00 C HETATM 15 O6 UNL 1 1.577 2.496 1.135 1.00 0.00 O HETATM 16 C10 UNL 1 1.274 1.631 0.060 1.00 0.00 C HETATM 17 C11 UNL 1 1.645 0.224 0.453 1.00 0.00 C HETATM 18 C12 UNL 1 1.320 -0.291 1.690 1.00 0.00 C HETATM 19 C13 UNL 1 1.668 -1.595 2.042 1.00 0.00 C HETATM 20 O7 UNL 1 1.332 -2.094 3.291 1.00 0.00 O HETATM 21 C14 UNL 1 2.348 -2.417 1.173 1.00 0.00 C HETATM 22 O8 UNL 1 2.696 -3.730 1.534 1.00 0.00 O HETATM 23 C15 UNL 1 2.674 -1.905 -0.063 1.00 0.00 C HETATM 24 O9 UNL 1 3.361 -2.739 -0.937 1.00 0.00 O HETATM 25 S1 UNL 1 2.581 -3.765 -2.039 1.00 0.00 S HETATM 26 O10 UNL 1 1.114 -3.472 -2.076 1.00 0.00 O HETATM 27 O11 UNL 1 2.788 -5.210 -1.730 1.00 0.00 O HETATM 28 O12 UNL 1 3.292 -3.483 -3.555 1.00 0.00 O HETATM 29 C16 UNL 1 2.326 -0.613 -0.405 1.00 0.00 C HETATM 30 C17 UNL 1 -2.214 -1.409 -1.028 1.00 0.00 C HETATM 31 C18 UNL 1 -2.789 -2.042 -2.107 1.00 0.00 C HETATM 32 C19 UNL 1 -3.508 -3.215 -1.969 1.00 0.00 C HETATM 33 O13 UNL 1 -4.094 -3.867 -3.048 1.00 0.00 O HETATM 34 C20 UNL 1 -3.662 -3.779 -0.727 1.00 0.00 C HETATM 35 O14 UNL 1 -4.372 -4.956 -0.520 1.00 0.00 O HETATM 36 C21 UNL 1 -3.086 -3.144 0.359 1.00 0.00 C HETATM 37 O15 UNL 1 -3.234 -3.702 1.615 1.00 0.00 O HETATM 38 C22 UNL 1 -2.378 -1.985 0.206 1.00 0.00 C HETATM 39 H1 UNL 1 -0.186 1.924 -1.500 1.00 0.00 H HETATM 40 H2 UNL 1 -2.498 4.891 -0.167 1.00 0.00 H HETATM 41 H3 UNL 1 -0.230 7.330 1.089 1.00 0.00 H HETATM 42 H4 UNL 1 2.194 7.400 3.039 1.00 0.00 H HETATM 43 H5 UNL 1 2.956 4.658 1.976 1.00 0.00 H HETATM 44 H6 UNL 1 1.925 1.958 -0.796 1.00 0.00 H HETATM 45 H7 UNL 1 0.783 0.353 2.380 1.00 0.00 H HETATM 46 H8 UNL 1 0.833 -1.521 3.957 1.00 0.00 H HETATM 47 H9 UNL 1 3.196 -4.330 0.892 1.00 0.00 H HETATM 48 H10 UNL 1 4.286 -3.514 -3.399 1.00 0.00 H HETATM 49 H11 UNL 1 2.584 -0.209 -1.381 1.00 0.00 H HETATM 50 H12 UNL 1 -2.684 -1.624 -3.091 1.00 0.00 H HETATM 51 H13 UNL 1 -3.968 -3.430 -3.974 1.00 0.00 H HETATM 52 H14 UNL 1 -4.800 -5.430 -1.308 1.00 0.00 H HETATM 53 H15 UNL 1 -2.814 -3.238 2.404 1.00 0.00 H HETATM 54 H16 UNL 1 -1.927 -1.487 1.049 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 30 CONECT 3 4 CONECT 4 5 16 39 CONECT 5 6 6 7 CONECT 7 8 8 14 CONECT 8 9 10 CONECT 9 40 CONECT 10 11 11 41 CONECT 11 12 13 CONECT 12 42 CONECT 13 14 14 43 CONECT 14 15 CONECT 15 16 CONECT 16 17 44 CONECT 17 18 18 29 CONECT 18 19 45 CONECT 19 20 21 21 CONECT 20 46 CONECT 21 22 23 CONECT 22 47 CONECT 23 24 29 29 CONECT 24 25 CONECT 25 26 26 27 27 CONECT 25 28 CONECT 28 48 CONECT 29 49 CONECT 30 31 31 38 CONECT 31 32 50 CONECT 32 33 34 34 CONECT 33 51 CONECT 34 35 36 CONECT 35 52 CONECT 36 37 38 38 CONECT 37 53 CONECT 38 54 END