COMPND HMDB0038411 HETATM 1 C1 UNL 1 7.284 -0.444 2.089 1.00 0.00 C HETATM 2 S1 UNL 1 6.806 1.238 2.275 1.00 0.00 S HETATM 3 O1 UNL 1 6.176 1.519 3.612 1.00 0.00 O HETATM 4 O2 UNL 1 7.983 2.152 2.093 1.00 0.00 O HETATM 5 C2 UNL 1 5.596 1.627 1.033 1.00 0.00 C HETATM 6 C3 UNL 1 4.378 0.714 1.212 1.00 0.00 C HETATM 7 C4 UNL 1 3.393 1.098 0.128 1.00 0.00 C HETATM 8 C5 UNL 1 2.137 0.252 0.202 1.00 0.00 C HETATM 9 C6 UNL 1 1.229 0.736 -0.941 1.00 0.00 C HETATM 10 C7 UNL 1 -0.045 -0.036 -0.968 1.00 0.00 C HETATM 11 C8 UNL 1 -0.997 0.324 -2.010 1.00 0.00 C HETATM 12 N1 UNL 1 -0.835 1.249 -2.888 1.00 0.00 N HETATM 13 O3 UNL 1 0.317 1.994 -2.895 1.00 0.00 O HETATM 14 S2 UNL 1 0.267 3.686 -3.070 1.00 0.00 S HETATM 15 O4 UNL 1 0.985 4.057 -4.335 1.00 0.00 O HETATM 16 O5 UNL 1 0.889 4.304 -1.859 1.00 0.00 O HETATM 17 O6 UNL 1 -1.314 4.236 -3.204 1.00 0.00 O HETATM 18 S3 UNL 1 -2.541 -0.614 -2.063 1.00 0.00 S HETATM 19 C9 UNL 1 -2.598 -1.852 -0.741 1.00 0.00 C HETATM 20 O7 UNL 1 -2.657 -1.274 0.521 1.00 0.00 O HETATM 21 C10 UNL 1 -3.928 -1.328 1.059 1.00 0.00 C HETATM 22 C11 UNL 1 -4.057 -0.409 2.244 1.00 0.00 C HETATM 23 O8 UNL 1 -5.371 -0.502 2.754 1.00 0.00 O HETATM 24 C12 UNL 1 -4.917 -0.925 0.003 1.00 0.00 C HETATM 25 O9 UNL 1 -6.211 -0.756 0.530 1.00 0.00 O HETATM 26 C13 UNL 1 -5.023 -2.087 -0.978 1.00 0.00 C HETATM 27 O10 UNL 1 -5.987 -3.013 -0.545 1.00 0.00 O HETATM 28 C14 UNL 1 -3.705 -2.809 -1.030 1.00 0.00 C HETATM 29 O11 UNL 1 -3.685 -3.938 -0.216 1.00 0.00 O HETATM 30 H1 UNL 1 6.588 -1.022 1.438 1.00 0.00 H HETATM 31 H2 UNL 1 7.325 -0.902 3.112 1.00 0.00 H HETATM 32 H3 UNL 1 8.279 -0.499 1.592 1.00 0.00 H HETATM 33 H4 UNL 1 5.311 2.678 1.045 1.00 0.00 H HETATM 34 H5 UNL 1 6.091 1.405 0.045 1.00 0.00 H HETATM 35 H6 UNL 1 3.980 0.939 2.221 1.00 0.00 H HETATM 36 H7 UNL 1 4.663 -0.342 1.186 1.00 0.00 H HETATM 37 H8 UNL 1 3.842 0.963 -0.867 1.00 0.00 H HETATM 38 H9 UNL 1 3.128 2.163 0.287 1.00 0.00 H HETATM 39 H10 UNL 1 1.644 0.487 1.171 1.00 0.00 H HETATM 40 H11 UNL 1 2.379 -0.822 0.089 1.00 0.00 H HETATM 41 H12 UNL 1 1.067 1.820 -0.703 1.00 0.00 H HETATM 42 H13 UNL 1 1.808 0.557 -1.853 1.00 0.00 H HETATM 43 H14 UNL 1 0.240 -1.115 -1.140 1.00 0.00 H HETATM 44 H15 UNL 1 -0.495 -0.026 0.048 1.00 0.00 H HETATM 45 H16 UNL 1 -1.861 4.037 -2.412 1.00 0.00 H HETATM 46 H17 UNL 1 -1.620 -2.409 -0.770 1.00 0.00 H HETATM 47 H18 UNL 1 -4.204 -2.354 1.425 1.00 0.00 H HETATM 48 H19 UNL 1 -3.901 0.628 1.914 1.00 0.00 H HETATM 49 H20 UNL 1 -3.310 -0.626 3.033 1.00 0.00 H HETATM 50 H21 UNL 1 -5.541 -1.410 3.058 1.00 0.00 H HETATM 51 H22 UNL 1 -4.625 0.017 -0.485 1.00 0.00 H HETATM 52 H23 UNL 1 -6.832 -0.701 -0.227 1.00 0.00 H HETATM 53 H24 UNL 1 -5.317 -1.644 -1.954 1.00 0.00 H HETATM 54 H25 UNL 1 -5.859 -3.825 -1.115 1.00 0.00 H HETATM 55 H26 UNL 1 -3.561 -3.167 -2.077 1.00 0.00 H HETATM 56 H27 UNL 1 -2.789 -4.030 0.208 1.00 0.00 H CONECT 1 2 30 31 32 CONECT 2 3 3 4 4 CONECT 2 5 CONECT 5 6 33 34 CONECT 6 7 35 36 CONECT 7 8 37 38 CONECT 8 9 39 40 CONECT 9 10 41 42 CONECT 10 11 43 44 CONECT 11 12 12 18 CONECT 12 13 CONECT 13 14 CONECT 14 15 15 16 16 CONECT 14 17 CONECT 17 45 CONECT 18 19 CONECT 19 20 28 46 CONECT 20 21 CONECT 21 22 24 47 CONECT 22 23 48 49 CONECT 23 50 CONECT 24 25 26 51 CONECT 25 52 CONECT 26 27 28 53 CONECT 27 54 CONECT 28 29 55 CONECT 29 56 END