COMPND HMDB0005037 HETATM 1 C1 UNL 1 4.005 1.038 0.269 1.00 0.00 C HETATM 2 N1 UNL 1 4.399 0.903 -1.094 1.00 0.00 N HETATM 3 S1 UNL 1 3.213 0.402 -2.190 1.00 0.00 S HETATM 4 O1 UNL 1 2.120 1.440 -2.321 1.00 0.00 O HETATM 5 O2 UNL 1 3.867 0.362 -3.569 1.00 0.00 O HETATM 6 C2 UNL 1 2.521 -1.179 -1.914 1.00 0.00 C HETATM 7 C3 UNL 1 1.845 -1.357 -0.614 1.00 0.00 C HETATM 8 C4 UNL 1 2.542 -1.866 0.459 1.00 0.00 C HETATM 9 C5 UNL 1 1.962 -2.055 1.695 1.00 0.00 C HETATM 10 C6 UNL 1 0.619 -1.711 1.842 1.00 0.00 C HETATM 11 N2 UNL 1 -0.175 -1.788 2.904 1.00 0.00 N HETATM 12 C7 UNL 1 -1.406 -1.348 2.604 1.00 0.00 C HETATM 13 C8 UNL 1 -1.390 -0.971 1.280 1.00 0.00 C HETATM 14 C9 UNL 1 -2.530 -0.420 0.508 1.00 0.00 C HETATM 15 C10 UNL 1 -2.294 1.068 0.371 1.00 0.00 C HETATM 16 N3 UNL 1 -3.329 1.740 -0.359 1.00 0.00 N HETATM 17 C11 UNL 1 -3.293 1.328 -1.745 1.00 0.00 C HETATM 18 C12 UNL 1 -4.645 1.537 0.210 1.00 0.00 C HETATM 19 C13 UNL 1 -0.116 -1.203 0.814 1.00 0.00 C HETATM 20 C14 UNL 1 0.515 -1.031 -0.414 1.00 0.00 C HETATM 21 H1 UNL 1 4.360 1.995 0.729 1.00 0.00 H HETATM 22 H2 UNL 1 2.903 0.977 0.381 1.00 0.00 H HETATM 23 H3 UNL 1 4.454 0.226 0.862 1.00 0.00 H HETATM 24 H4 UNL 1 5.315 0.441 -1.225 1.00 0.00 H HETATM 25 H5 UNL 1 3.319 -1.960 -2.065 1.00 0.00 H HETATM 26 H6 UNL 1 1.744 -1.441 -2.692 1.00 0.00 H HETATM 27 H7 UNL 1 3.584 -2.139 0.361 1.00 0.00 H HETATM 28 H8 UNL 1 2.547 -2.461 2.519 1.00 0.00 H HETATM 29 H9 UNL 1 0.123 -2.143 3.839 1.00 0.00 H HETATM 30 H10 UNL 1 -2.278 -1.290 3.276 1.00 0.00 H HETATM 31 H11 UNL 1 -3.445 -0.600 1.071 1.00 0.00 H HETATM 32 H12 UNL 1 -2.583 -0.894 -0.484 1.00 0.00 H HETATM 33 H13 UNL 1 -1.342 1.191 -0.199 1.00 0.00 H HETATM 34 H14 UNL 1 -2.143 1.561 1.343 1.00 0.00 H HETATM 35 H15 UNL 1 -3.929 0.454 -1.876 1.00 0.00 H HETATM 36 H16 UNL 1 -3.751 2.161 -2.333 1.00 0.00 H HETATM 37 H17 UNL 1 -2.260 1.226 -2.105 1.00 0.00 H HETATM 38 H18 UNL 1 -4.558 1.329 1.283 1.00 0.00 H HETATM 39 H19 UNL 1 -5.203 2.490 0.092 1.00 0.00 H HETATM 40 H20 UNL 1 -5.208 0.721 -0.288 1.00 0.00 H HETATM 41 H21 UNL 1 -0.078 -0.627 -1.225 1.00 0.00 H CONECT 1 2 21 22 23 CONECT 2 3 24 CONECT 3 4 4 5 5 CONECT 3 6 CONECT 6 7 25 26 CONECT 7 8 8 20 CONECT 8 9 27 CONECT 9 10 10 28 CONECT 10 11 19 CONECT 11 12 29 CONECT 12 13 13 30 CONECT 13 14 19 CONECT 14 15 31 32 CONECT 15 16 33 34 CONECT 16 17 18 CONECT 17 35 36 37 CONECT 18 38 39 40 CONECT 19 20 20 CONECT 20 41 END