COMPND HMDB0000619 HETATM 1 C1 UNL 1 4.561 -0.581 2.143 1.00 0.00 C HETATM 2 C2 UNL 1 3.701 -0.861 0.889 1.00 0.00 C HETATM 3 C3 UNL 1 4.443 -1.520 -0.173 1.00 0.00 C HETATM 4 C4 UNL 1 5.669 -0.854 -0.691 1.00 0.00 C HETATM 5 C5 UNL 1 5.474 0.465 -1.262 1.00 0.00 C HETATM 6 O1 UNL 1 5.864 1.542 -0.691 1.00 0.00 O HETATM 7 O2 UNL 1 4.839 0.603 -2.485 1.00 0.00 O HETATM 8 C6 UNL 1 2.656 0.100 0.788 1.00 0.00 C HETATM 9 C7 UNL 1 2.826 1.555 0.667 1.00 0.00 C HETATM 10 C8 UNL 1 1.373 2.090 0.585 1.00 0.00 C HETATM 11 C9 UNL 1 0.541 0.882 0.522 1.00 0.00 C HETATM 12 C10 UNL 1 -0.784 0.983 -0.125 1.00 0.00 C HETATM 13 C11 UNL 1 -1.392 -0.423 -0.002 1.00 0.00 C HETATM 14 C12 UNL 1 -0.497 -1.408 -0.699 1.00 0.00 C HETATM 15 C13 UNL 1 0.866 -1.486 -0.043 1.00 0.00 C HETATM 16 O3 UNL 1 0.822 -2.017 1.217 1.00 0.00 O HETATM 17 C14 UNL 1 1.488 -0.133 -0.150 1.00 0.00 C HETATM 18 C15 UNL 1 1.746 0.268 -1.555 1.00 0.00 C HETATM 19 C16 UNL 1 -2.804 -0.484 -0.415 1.00 0.00 C HETATM 20 C17 UNL 1 -3.011 -1.369 -1.648 1.00 0.00 C HETATM 21 C18 UNL 1 -3.625 -1.097 0.696 1.00 0.00 C HETATM 22 C19 UNL 1 -4.992 -1.349 0.170 1.00 0.00 C HETATM 23 C20 UNL 1 -5.683 -0.128 -0.356 1.00 0.00 C HETATM 24 O4 UNL 1 -6.395 0.445 0.701 1.00 0.00 O HETATM 25 C21 UNL 1 -4.832 0.870 -1.023 1.00 0.00 C HETATM 26 C22 UNL 1 -3.384 0.871 -0.714 1.00 0.00 C HETATM 27 C23 UNL 1 -3.082 1.794 0.450 1.00 0.00 C HETATM 28 C24 UNL 1 -1.615 1.943 0.720 1.00 0.00 C HETATM 29 O5 UNL 1 -1.414 1.681 2.078 1.00 0.00 O HETATM 30 H1 UNL 1 3.823 -0.281 2.918 1.00 0.00 H HETATM 31 H2 UNL 1 5.059 -1.486 2.496 1.00 0.00 H HETATM 32 H3 UNL 1 5.219 0.285 1.979 1.00 0.00 H HETATM 33 H4 UNL 1 3.112 -1.819 1.359 1.00 0.00 H HETATM 34 H5 UNL 1 3.841 -1.827 -1.062 1.00 0.00 H HETATM 35 H6 UNL 1 4.831 -2.559 0.173 1.00 0.00 H HETATM 36 H7 UNL 1 6.114 -1.489 -1.533 1.00 0.00 H HETATM 37 H8 UNL 1 6.510 -0.878 0.061 1.00 0.00 H HETATM 38 H9 UNL 1 5.020 1.411 -3.089 1.00 0.00 H HETATM 39 H10 UNL 1 2.090 0.018 1.834 1.00 0.00 H HETATM 40 H11 UNL 1 3.345 1.992 -0.158 1.00 0.00 H HETATM 41 H12 UNL 1 3.300 1.949 1.608 1.00 0.00 H HETATM 42 H13 UNL 1 1.250 2.812 -0.218 1.00 0.00 H HETATM 43 H14 UNL 1 1.154 2.625 1.548 1.00 0.00 H HETATM 44 H15 UNL 1 0.382 0.491 1.554 1.00 0.00 H HETATM 45 H16 UNL 1 -0.813 1.335 -1.158 1.00 0.00 H HETATM 46 H17 UNL 1 -1.292 -0.649 1.102 1.00 0.00 H HETATM 47 H18 UNL 1 -0.351 -1.244 -1.764 1.00 0.00 H HETATM 48 H19 UNL 1 -0.954 -2.421 -0.569 1.00 0.00 H HETATM 49 H20 UNL 1 1.473 -2.181 -0.674 1.00 0.00 H HETATM 50 H21 UNL 1 0.365 -1.509 1.906 1.00 0.00 H HETATM 51 H22 UNL 1 2.311 1.192 -1.640 1.00 0.00 H HETATM 52 H23 UNL 1 0.745 0.444 -2.035 1.00 0.00 H HETATM 53 H24 UNL 1 2.201 -0.569 -2.119 1.00 0.00 H HETATM 54 H25 UNL 1 -2.270 -1.132 -2.440 1.00 0.00 H HETATM 55 H26 UNL 1 -2.970 -2.434 -1.343 1.00 0.00 H HETATM 56 H27 UNL 1 -4.008 -1.146 -2.102 1.00 0.00 H HETATM 57 H28 UNL 1 -3.159 -2.067 0.942 1.00 0.00 H HETATM 58 H29 UNL 1 -3.609 -0.493 1.619 1.00 0.00 H HETATM 59 H30 UNL 1 -4.931 -2.170 -0.576 1.00 0.00 H HETATM 60 H31 UNL 1 -5.597 -1.783 1.021 1.00 0.00 H HETATM 61 H32 UNL 1 -6.476 -0.505 -1.064 1.00 0.00 H HETATM 62 H33 UNL 1 -6.411 -0.101 1.508 1.00 0.00 H HETATM 63 H34 UNL 1 -5.227 1.902 -0.790 1.00 0.00 H HETATM 64 H35 UNL 1 -4.946 0.792 -2.139 1.00 0.00 H HETATM 65 H36 UNL 1 -2.803 1.279 -1.577 1.00 0.00 H HETATM 66 H37 UNL 1 -3.452 2.811 0.125 1.00 0.00 H HETATM 67 H38 UNL 1 -3.677 1.549 1.349 1.00 0.00 H HETATM 68 H39 UNL 1 -1.228 2.961 0.509 1.00 0.00 H HETATM 69 H40 UNL 1 -1.330 2.513 2.615 1.00 0.00 H CONECT 1 2 30 31 32 CONECT 2 3 8 33 CONECT 3 4 34 35 CONECT 4 5 36 37 CONECT 5 6 6 7 CONECT 7 38 CONECT 8 9 17 39 CONECT 9 10 40 41 CONECT 10 11 42 43 CONECT 11 12 17 44 CONECT 12 13 28 45 CONECT 13 14 19 46 CONECT 14 15 47 48 CONECT 15 16 17 49 CONECT 16 50 CONECT 17 18 CONECT 18 51 52 53 CONECT 19 20 21 26 CONECT 20 54 55 56 CONECT 21 22 57 58 CONECT 22 23 59 60 CONECT 23 24 25 61 CONECT 24 62 CONECT 25 26 63 64 CONECT 26 27 65 CONECT 27 28 66 67 CONECT 28 29 68 CONECT 29 69 END