COMPND HMDB0015539 HETATM 1 C1 UNL 1 3.849 -3.994 -0.237 1.00 0.00 C HETATM 2 C2 UNL 1 5.274 -3.577 -0.370 1.00 0.00 C HETATM 3 C3 UNL 1 6.216 -4.262 0.407 1.00 0.00 C HETATM 4 C4 UNL 1 7.547 -3.966 0.264 1.00 0.00 C HETATM 5 C5 UNL 1 7.918 -3.005 -0.637 1.00 0.00 C HETATM 6 C6 UNL 1 6.983 -2.344 -1.387 1.00 0.00 C HETATM 7 C7 UNL 1 7.375 -1.290 -2.384 1.00 0.00 C HETATM 8 C8 UNL 1 5.603 -2.609 -1.278 1.00 0.00 C HETATM 9 O1 UNL 1 4.767 -1.899 -2.051 1.00 0.00 O HETATM 10 C9 UNL 1 4.262 -0.649 -1.953 1.00 0.00 C HETATM 11 C10 UNL 1 3.497 -0.303 -0.763 1.00 0.00 C HETATM 12 O2 UNL 1 3.423 -1.053 0.215 1.00 0.00 O HETATM 13 N1 UNL 1 2.798 0.973 -0.748 1.00 0.00 N HETATM 14 C11 UNL 1 2.023 1.303 0.445 1.00 0.00 C HETATM 15 C12 UNL 1 2.493 2.593 1.032 1.00 0.00 C HETATM 16 C13 UNL 1 2.399 3.760 0.153 1.00 0.00 C HETATM 17 C14 UNL 1 3.452 4.044 -0.691 1.00 0.00 C HETATM 18 C15 UNL 1 3.425 5.151 -1.540 1.00 0.00 C HETATM 19 C16 UNL 1 2.321 5.974 -1.530 1.00 0.00 C HETATM 20 C17 UNL 1 1.282 5.678 -0.686 1.00 0.00 C HETATM 21 C18 UNL 1 1.292 4.569 0.173 1.00 0.00 C HETATM 22 C19 UNL 1 0.550 1.293 0.062 1.00 0.00 C HETATM 23 O3 UNL 1 0.348 -0.017 -0.488 1.00 0.00 O HETATM 24 C20 UNL 1 -0.314 1.324 1.291 1.00 0.00 C HETATM 25 C21 UNL 1 -1.761 1.331 1.029 1.00 0.00 C HETATM 26 C22 UNL 1 -2.517 1.311 2.401 1.00 0.00 C HETATM 27 C23 UNL 1 -2.126 2.465 3.215 1.00 0.00 C HETATM 28 C24 UNL 1 -2.783 3.702 3.116 1.00 0.00 C HETATM 29 C25 UNL 1 -2.391 4.761 3.904 1.00 0.00 C HETATM 30 C26 UNL 1 -1.350 4.648 4.810 1.00 0.00 C HETATM 31 C27 UNL 1 -0.706 3.440 4.911 1.00 0.00 C HETATM 32 C28 UNL 1 -1.099 2.372 4.118 1.00 0.00 C HETATM 33 N2 UNL 1 -2.292 0.369 0.139 1.00 0.00 N HETATM 34 C29 UNL 1 -3.377 -0.519 0.280 1.00 0.00 C HETATM 35 O4 UNL 1 -4.026 -0.534 1.351 1.00 0.00 O HETATM 36 C30 UNL 1 -3.726 -1.418 -0.842 1.00 0.00 C HETATM 37 C31 UNL 1 -4.562 -0.652 -1.887 1.00 0.00 C HETATM 38 C32 UNL 1 -4.920 -1.585 -2.998 1.00 0.00 C HETATM 39 C33 UNL 1 -5.721 0.041 -1.272 1.00 0.00 C HETATM 40 N3 UNL 1 -4.382 -2.634 -0.473 1.00 0.00 N HETATM 41 C34 UNL 1 -5.535 -2.785 0.358 1.00 0.00 C HETATM 42 C35 UNL 1 -6.353 -4.014 0.145 1.00 0.00 C HETATM 43 C36 UNL 1 -6.064 -4.745 -1.121 1.00 0.00 C HETATM 44 N4 UNL 1 -4.651 -4.929 -1.353 1.00 0.00 N HETATM 45 C37 UNL 1 -3.784 -3.874 -0.955 1.00 0.00 C HETATM 46 O5 UNL 1 -2.522 -3.994 -1.013 1.00 0.00 O HETATM 47 H1 UNL 1 3.742 -5.090 -0.401 1.00 0.00 H HETATM 48 H2 UNL 1 3.208 -3.498 -0.959 1.00 0.00 H HETATM 49 H3 UNL 1 3.518 -3.716 0.796 1.00 0.00 H HETATM 50 H4 UNL 1 5.872 -5.018 1.113 1.00 0.00 H HETATM 51 H5 UNL 1 8.246 -4.526 0.891 1.00 0.00 H HETATM 52 H6 UNL 1 8.959 -2.757 -0.767 1.00 0.00 H HETATM 53 H7 UNL 1 8.344 -1.556 -2.882 1.00 0.00 H HETATM 54 H8 UNL 1 6.634 -1.227 -3.192 1.00 0.00 H HETATM 55 H9 UNL 1 7.479 -0.292 -1.904 1.00 0.00 H HETATM 56 H10 UNL 1 5.098 0.156 -1.991 1.00 0.00 H HETATM 57 H11 UNL 1 3.663 -0.430 -2.900 1.00 0.00 H HETATM 58 H12 UNL 1 2.885 1.574 -1.573 1.00 0.00 H HETATM 59 H13 UNL 1 2.164 0.510 1.187 1.00 0.00 H HETATM 60 H14 UNL 1 1.914 2.768 1.984 1.00 0.00 H HETATM 61 H15 UNL 1 3.541 2.411 1.393 1.00 0.00 H HETATM 62 H16 UNL 1 4.348 3.445 -0.753 1.00 0.00 H HETATM 63 H17 UNL 1 4.266 5.372 -2.206 1.00 0.00 H HETATM 64 H18 UNL 1 2.286 6.853 -2.195 1.00 0.00 H HETATM 65 H19 UNL 1 0.400 6.327 -0.668 1.00 0.00 H HETATM 66 H20 UNL 1 0.426 4.406 0.810 1.00 0.00 H HETATM 67 H21 UNL 1 0.327 2.016 -0.685 1.00 0.00 H HETATM 68 H22 UNL 1 0.596 0.061 -1.457 1.00 0.00 H HETATM 69 H23 UNL 1 0.020 0.523 1.993 1.00 0.00 H HETATM 70 H24 UNL 1 -0.053 2.292 1.818 1.00 0.00 H HETATM 71 H25 UNL 1 -2.127 2.342 0.660 1.00 0.00 H HETATM 72 H26 UNL 1 -3.590 1.458 2.148 1.00 0.00 H HETATM 73 H27 UNL 1 -2.339 0.371 2.874 1.00 0.00 H HETATM 74 H28 UNL 1 -3.609 3.843 2.415 1.00 0.00 H HETATM 75 H29 UNL 1 -2.924 5.704 3.795 1.00 0.00 H HETATM 76 H30 UNL 1 -1.052 5.511 5.432 1.00 0.00 H HETATM 77 H31 UNL 1 0.110 3.359 5.622 1.00 0.00 H HETATM 78 H32 UNL 1 -0.531 1.448 4.265 1.00 0.00 H HETATM 79 H33 UNL 1 -1.811 0.308 -0.827 1.00 0.00 H HETATM 80 H34 UNL 1 -2.776 -1.628 -1.423 1.00 0.00 H HETATM 81 H35 UNL 1 -3.845 0.101 -2.330 1.00 0.00 H HETATM 82 H36 UNL 1 -5.899 -2.108 -2.845 1.00 0.00 H HETATM 83 H37 UNL 1 -4.106 -2.311 -3.157 1.00 0.00 H HETATM 84 H38 UNL 1 -5.031 -1.010 -3.950 1.00 0.00 H HETATM 85 H39 UNL 1 -5.857 1.053 -1.771 1.00 0.00 H HETATM 86 H40 UNL 1 -6.652 -0.554 -1.456 1.00 0.00 H HETATM 87 H41 UNL 1 -5.554 0.241 -0.199 1.00 0.00 H HETATM 88 H42 UNL 1 -5.106 -2.893 1.415 1.00 0.00 H HETATM 89 H43 UNL 1 -6.219 -1.926 0.407 1.00 0.00 H HETATM 90 H44 UNL 1 -7.464 -3.792 0.151 1.00 0.00 H HETATM 91 H45 UNL 1 -6.232 -4.778 0.973 1.00 0.00 H HETATM 92 H46 UNL 1 -6.541 -4.225 -1.979 1.00 0.00 H HETATM 93 H47 UNL 1 -6.558 -5.759 -1.038 1.00 0.00 H HETATM 94 H48 UNL 1 -4.303 -5.810 -1.795 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 3 8 CONECT 3 4 50 CONECT 4 5 5 51 CONECT 5 6 52 CONECT 6 7 8 8 CONECT 7 53 54 55 CONECT 8 9 CONECT 9 10 CONECT 10 11 56 57 CONECT 11 12 12 13 CONECT 13 14 58 CONECT 14 15 22 59 CONECT 15 16 60 61 CONECT 16 17 17 21 CONECT 17 18 62 CONECT 18 19 19 63 CONECT 19 20 64 CONECT 20 21 21 65 CONECT 21 66 CONECT 22 23 24 67 CONECT 23 68 CONECT 24 25 69 70 CONECT 25 26 33 71 CONECT 26 27 72 73 CONECT 27 28 28 32 CONECT 28 29 74 CONECT 29 30 30 75 CONECT 30 31 76 CONECT 31 32 32 77 CONECT 32 78 CONECT 33 34 79 CONECT 34 35 35 36 CONECT 36 37 40 80 CONECT 37 38 39 81 CONECT 38 82 83 84 CONECT 39 85 86 87 CONECT 40 41 45 CONECT 41 42 88 89 CONECT 42 43 90 91 CONECT 43 44 92 93 CONECT 44 45 94 CONECT 45 46 46 END