COMPND HMDB0249379 HETATM 1 O1 UNL 1 8.883 0.935 -2.492 1.00 0.00 O HETATM 2 C1 UNL 1 8.100 1.013 -1.485 1.00 0.00 C HETATM 3 C2 UNL 1 8.418 1.849 -0.444 1.00 0.00 C HETATM 4 C3 UNL 1 7.579 1.934 0.636 1.00 0.00 C HETATM 5 C4 UNL 1 6.412 1.187 0.695 1.00 0.00 C HETATM 6 C5 UNL 1 5.548 1.245 1.759 1.00 0.00 C HETATM 7 C6 UNL 1 4.402 0.484 1.770 1.00 0.00 C HETATM 8 C7 UNL 1 4.108 -0.341 0.721 1.00 0.00 C HETATM 9 O2 UNL 1 2.977 -1.128 0.672 1.00 0.00 O HETATM 10 C8 UNL 1 2.014 -1.159 1.695 1.00 0.00 C HETATM 11 C9 UNL 1 0.908 -2.119 1.328 1.00 0.00 C HETATM 12 C10 UNL 1 0.202 -1.745 0.038 1.00 0.00 C HETATM 13 C11 UNL 1 -0.400 -0.393 0.194 1.00 0.00 C HETATM 14 N1 UNL 1 -1.102 0.126 -0.928 1.00 0.00 N HETATM 15 C12 UNL 1 -1.605 1.428 -0.659 1.00 0.00 C HETATM 16 C13 UNL 1 -3.047 1.460 -0.177 1.00 0.00 C HETATM 17 N2 UNL 1 -3.755 0.277 -0.609 1.00 0.00 N HETATM 18 C14 UNL 1 -4.765 -0.295 0.186 1.00 0.00 C HETATM 19 C15 UNL 1 -4.506 -1.533 0.728 1.00 0.00 C HETATM 20 C16 UNL 1 -5.380 -2.231 1.546 1.00 0.00 C HETATM 21 C17 UNL 1 -6.585 -1.614 1.816 1.00 0.00 C HETATM 22 C18 UNL 1 -6.863 -0.355 1.271 1.00 0.00 C HETATM 23 S1 UNL 1 -8.208 0.682 1.377 1.00 0.00 S HETATM 24 C19 UNL 1 -7.654 1.962 0.398 1.00 0.00 C HETATM 25 C20 UNL 1 -6.413 1.537 0.011 1.00 0.00 C HETATM 26 C21 UNL 1 -5.999 0.330 0.466 1.00 0.00 C HETATM 27 C22 UNL 1 -3.337 -0.260 -1.899 1.00 0.00 C HETATM 28 C23 UNL 1 -1.909 -0.769 -1.658 1.00 0.00 C HETATM 29 C24 UNL 1 4.996 -0.382 -0.340 1.00 0.00 C HETATM 30 C25 UNL 1 6.155 0.368 -0.386 1.00 0.00 C HETATM 31 N3 UNL 1 6.983 0.295 -1.433 1.00 0.00 N HETATM 32 H1 UNL 1 9.322 2.426 -0.493 1.00 0.00 H HETATM 33 H2 UNL 1 7.814 2.583 1.458 1.00 0.00 H HETATM 34 H3 UNL 1 5.775 1.893 2.587 1.00 0.00 H HETATM 35 H4 UNL 1 3.696 0.507 2.598 1.00 0.00 H HETATM 36 H5 UNL 1 1.667 -0.161 1.972 1.00 0.00 H HETATM 37 H6 UNL 1 2.529 -1.618 2.592 1.00 0.00 H HETATM 38 H7 UNL 1 1.230 -3.160 1.340 1.00 0.00 H HETATM 39 H8 UNL 1 0.123 -2.016 2.134 1.00 0.00 H HETATM 40 H9 UNL 1 0.984 -1.784 -0.753 1.00 0.00 H HETATM 41 H10 UNL 1 -0.523 -2.554 -0.153 1.00 0.00 H HETATM 42 H11 UNL 1 -1.012 -0.381 1.128 1.00 0.00 H HETATM 43 H12 UNL 1 0.456 0.309 0.427 1.00 0.00 H HETATM 44 H13 UNL 1 -1.461 2.091 -1.524 1.00 0.00 H HETATM 45 H14 UNL 1 -0.999 1.872 0.167 1.00 0.00 H HETATM 46 H15 UNL 1 -3.496 2.348 -0.653 1.00 0.00 H HETATM 47 H16 UNL 1 -3.103 1.594 0.916 1.00 0.00 H HETATM 48 H17 UNL 1 -3.567 -2.031 0.528 1.00 0.00 H HETATM 49 H18 UNL 1 -5.120 -3.192 1.938 1.00 0.00 H HETATM 50 H19 UNL 1 -7.295 -2.116 2.445 1.00 0.00 H HETATM 51 H20 UNL 1 -8.149 2.914 0.125 1.00 0.00 H HETATM 52 H21 UNL 1 -5.823 2.210 -0.659 1.00 0.00 H HETATM 53 H22 UNL 1 -3.315 0.593 -2.623 1.00 0.00 H HETATM 54 H23 UNL 1 -3.959 -1.086 -2.246 1.00 0.00 H HETATM 55 H24 UNL 1 -1.465 -0.860 -2.687 1.00 0.00 H HETATM 56 H25 UNL 1 -1.997 -1.800 -1.270 1.00 0.00 H HETATM 57 H26 UNL 1 4.800 -1.029 -1.204 1.00 0.00 H HETATM 58 H27 UNL 1 6.730 -0.341 -2.215 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 31 CONECT 3 4 4 32 CONECT 4 5 33 CONECT 5 6 6 30 CONECT 6 7 34 CONECT 7 8 8 35 CONECT 8 9 29 CONECT 9 10 CONECT 10 11 36 37 CONECT 11 12 38 39 CONECT 12 13 40 41 CONECT 13 14 42 43 CONECT 14 15 28 CONECT 15 16 44 45 CONECT 16 17 46 47 CONECT 17 18 27 CONECT 18 19 19 26 CONECT 19 20 48 CONECT 20 21 21 49 CONECT 21 22 50 CONECT 22 23 26 26 CONECT 23 24 CONECT 24 25 25 51 CONECT 25 26 52 CONECT 27 28 53 54 CONECT 28 55 56 CONECT 29 30 30 57 CONECT 30 31 CONECT 31 58 END