COMPND HMDB0061105 HETATM 1 C1 UNL 1 4.052 -1.402 1.649 1.00 0.00 C HETATM 2 N1 UNL 1 3.865 -0.649 0.382 1.00 0.00 N HETATM 3 C2 UNL 1 2.836 -1.140 -0.483 1.00 0.00 C HETATM 4 C3 UNL 1 1.465 -0.884 0.150 1.00 0.00 C HETATM 5 O1 UNL 1 0.458 -1.369 -0.711 1.00 0.00 O HETATM 6 C4 UNL 1 -0.880 -1.239 -0.337 1.00 0.00 C HETATM 7 C5 UNL 1 -1.911 -1.682 -1.123 1.00 0.00 C HETATM 8 C6 UNL 1 -3.247 -1.546 -0.738 1.00 0.00 C HETATM 9 C7 UNL 1 -3.568 -0.949 0.468 1.00 0.00 C HETATM 10 C8 UNL 1 -4.961 -0.781 0.886 1.00 0.00 C HETATM 11 C9 UNL 1 -5.519 0.561 0.496 1.00 0.00 C HETATM 12 S1 UNL 1 -7.247 0.687 1.038 1.00 0.00 S HETATM 13 C10 UNL 1 -7.909 0.993 -0.593 1.00 0.00 C HETATM 14 O2 UNL 1 -9.107 1.187 -0.915 1.00 0.00 O HETATM 15 N2 UNL 1 -6.791 0.966 -1.425 1.00 0.00 N HETATM 16 C11 UNL 1 -5.661 0.768 -0.955 1.00 0.00 C HETATM 17 O3 UNL 1 -4.481 0.733 -1.766 1.00 0.00 O HETATM 18 C12 UNL 1 -2.515 -0.513 1.239 1.00 0.00 C HETATM 19 C13 UNL 1 -1.212 -0.643 0.868 1.00 0.00 C HETATM 20 C14 UNL 1 4.714 0.458 0.156 1.00 0.00 C HETATM 21 N3 UNL 1 5.802 0.638 0.967 1.00 0.00 N HETATM 22 C15 UNL 1 6.671 1.632 0.834 1.00 0.00 C HETATM 23 C16 UNL 1 6.506 2.553 -0.160 1.00 0.00 C HETATM 24 C17 UNL 1 5.442 2.451 -1.021 1.00 0.00 C HETATM 25 C18 UNL 1 4.555 1.385 -0.837 1.00 0.00 C HETATM 26 O4 UNL 1 3.490 1.293 -1.704 1.00 0.00 O HETATM 27 H1 UNL 1 3.913 -2.486 1.442 1.00 0.00 H HETATM 28 H2 UNL 1 3.267 -1.018 2.337 1.00 0.00 H HETATM 29 H3 UNL 1 5.071 -1.246 2.041 1.00 0.00 H HETATM 30 H4 UNL 1 2.914 -2.282 -0.444 1.00 0.00 H HETATM 31 H5 UNL 1 2.844 -0.796 -1.502 1.00 0.00 H HETATM 32 H6 UNL 1 1.334 0.192 0.411 1.00 0.00 H HETATM 33 H7 UNL 1 1.463 -1.436 1.111 1.00 0.00 H HETATM 34 H8 UNL 1 -1.678 -2.153 -2.073 1.00 0.00 H HETATM 35 H9 UNL 1 -4.015 -1.925 -1.408 1.00 0.00 H HETATM 36 H10 UNL 1 -4.991 -0.838 1.991 1.00 0.00 H HETATM 37 H11 UNL 1 -5.626 -1.551 0.443 1.00 0.00 H HETATM 38 H12 UNL 1 -4.989 1.400 0.999 1.00 0.00 H HETATM 39 H13 UNL 1 -4.509 0.749 -2.756 1.00 0.00 H HETATM 40 H14 UNL 1 -2.746 -0.046 2.180 1.00 0.00 H HETATM 41 H15 UNL 1 -0.411 -0.277 1.522 1.00 0.00 H HETATM 42 H16 UNL 1 7.504 1.716 1.504 1.00 0.00 H HETATM 43 H17 UNL 1 7.211 3.389 -0.294 1.00 0.00 H HETATM 44 H18 UNL 1 5.308 3.176 -1.806 1.00 0.00 H HETATM 45 H19 UNL 1 3.287 1.921 -2.462 1.00 0.00 H CONECT 1 2 27 28 29 CONECT 2 3 20 CONECT 3 4 30 31 CONECT 4 5 32 33 CONECT 5 6 CONECT 6 7 7 19 CONECT 7 8 34 CONECT 8 9 9 35 CONECT 9 10 18 CONECT 10 11 36 37 CONECT 11 12 16 38 CONECT 12 13 CONECT 13 14 14 15 CONECT 15 16 16 CONECT 16 17 CONECT 17 39 CONECT 18 19 19 40 CONECT 19 41 CONECT 20 21 21 25 CONECT 21 22 CONECT 22 23 23 42 CONECT 23 24 43 CONECT 24 25 25 44 CONECT 25 26 CONECT 26 45 END