COMPND HMDB0259604 HETATM 1 C1 UNL 1 5.281 1.261 0.839 1.00 0.00 C HETATM 2 S1 UNL 1 5.494 0.777 -0.840 1.00 0.00 S HETATM 3 O1 UNL 1 6.950 0.469 -1.043 1.00 0.00 O HETATM 4 O2 UNL 1 5.134 1.969 -1.697 1.00 0.00 O HETATM 5 N1 UNL 1 4.535 -0.587 -1.224 1.00 0.00 N HETATM 6 C2 UNL 1 3.115 -0.608 -1.158 1.00 0.00 C HETATM 7 C3 UNL 1 2.361 -0.113 -0.133 1.00 0.00 C HETATM 8 C4 UNL 1 0.974 -0.163 -0.123 1.00 0.00 C HETATM 9 C5 UNL 1 0.305 -0.730 -1.179 1.00 0.00 C HETATM 10 N2 UNL 1 -1.100 -0.818 -1.242 1.00 0.00 N HETATM 11 C6 UNL 1 -1.973 -0.342 -0.244 1.00 0.00 C HETATM 12 C7 UNL 1 -2.475 0.939 -0.244 1.00 0.00 C HETATM 13 C8 UNL 1 -2.124 1.818 -1.254 1.00 0.00 C HETATM 14 C9 UNL 1 -2.602 3.123 -1.303 1.00 0.00 C HETATM 15 C10 UNL 1 -3.454 3.534 -0.298 1.00 0.00 C HETATM 16 C11 UNL 1 -3.828 2.697 0.722 1.00 0.00 C HETATM 17 C12 UNL 1 -3.337 1.409 0.741 1.00 0.00 C HETATM 18 N3 UNL 1 -3.673 0.544 1.721 1.00 0.00 N HETATM 19 C13 UNL 1 -3.200 -0.714 1.750 1.00 0.00 C HETATM 20 C14 UNL 1 -3.569 -1.566 2.771 1.00 0.00 C HETATM 21 C15 UNL 1 -3.110 -2.865 2.845 1.00 0.00 C HETATM 22 C16 UNL 1 -2.254 -3.348 1.875 1.00 0.00 C HETATM 23 C17 UNL 1 -1.889 -2.494 0.858 1.00 0.00 C HETATM 24 C18 UNL 1 -2.345 -1.186 0.777 1.00 0.00 C HETATM 25 C19 UNL 1 1.043 -1.237 -2.225 1.00 0.00 C HETATM 26 C20 UNL 1 2.421 -1.184 -2.228 1.00 0.00 C HETATM 27 H1 UNL 1 4.515 2.050 0.984 1.00 0.00 H HETATM 28 H2 UNL 1 5.131 0.374 1.487 1.00 0.00 H HETATM 29 H3 UNL 1 6.244 1.717 1.216 1.00 0.00 H HETATM 30 H4 UNL 1 5.021 -1.481 -1.534 1.00 0.00 H HETATM 31 H5 UNL 1 2.869 0.334 0.702 1.00 0.00 H HETATM 32 H6 UNL 1 0.441 0.247 0.718 1.00 0.00 H HETATM 33 H7 UNL 1 -1.574 -1.265 -2.079 1.00 0.00 H HETATM 34 H8 UNL 1 -1.453 1.437 -2.012 1.00 0.00 H HETATM 35 H9 UNL 1 -2.287 3.754 -2.119 1.00 0.00 H HETATM 36 H10 UNL 1 -3.804 4.570 -0.378 1.00 0.00 H HETATM 37 H11 UNL 1 -4.496 3.053 1.489 1.00 0.00 H HETATM 38 H12 UNL 1 -4.244 -1.160 3.522 1.00 0.00 H HETATM 39 H13 UNL 1 -3.415 -3.514 3.656 1.00 0.00 H HETATM 40 H14 UNL 1 -1.885 -4.381 1.926 1.00 0.00 H HETATM 41 H15 UNL 1 -1.222 -2.860 0.097 1.00 0.00 H HETATM 42 H16 UNL 1 0.530 -1.686 -3.063 1.00 0.00 H HETATM 43 H17 UNL 1 2.950 -1.596 -3.075 1.00 0.00 H CONECT 1 2 27 28 29 CONECT 2 3 3 4 4 CONECT 2 5 CONECT 5 6 30 CONECT 6 7 7 26 CONECT 7 8 31 CONECT 8 9 9 32 CONECT 9 10 25 CONECT 10 11 33 CONECT 11 12 24 24 CONECT 12 13 13 17 CONECT 13 14 34 CONECT 14 15 15 35 CONECT 15 16 36 CONECT 16 17 17 37 CONECT 17 18 CONECT 18 19 19 CONECT 19 20 24 CONECT 20 21 21 38 CONECT 21 22 39 CONECT 22 23 23 40 CONECT 23 24 41 CONECT 25 26 26 42 CONECT 26 43 END