COMPND HMDB0000570 HETATM 1 C1 UNL 1 4.285 4.023 -0.825 1.00 0.00 C HETATM 2 C2 UNL 1 2.998 3.412 -0.351 1.00 0.00 C HETATM 3 C3 UNL 1 1.920 4.052 0.038 1.00 0.00 C HETATM 4 C4 UNL 1 1.529 5.468 0.106 1.00 0.00 C HETATM 5 C5 UNL 1 2.395 6.483 -0.512 1.00 0.00 C HETATM 6 C6 UNL 1 2.562 6.296 -1.978 1.00 0.00 C HETATM 7 O1 UNL 1 1.953 5.385 -2.552 1.00 0.00 O HETATM 8 O2 UNL 1 3.398 7.150 -2.667 1.00 0.00 O HETATM 9 C7 UNL 1 0.963 2.968 0.420 1.00 0.00 C HETATM 10 C8 UNL 1 -0.325 2.964 0.897 1.00 0.00 C HETATM 11 C9 UNL 1 -1.302 1.954 0.763 1.00 0.00 C HETATM 12 N1 UNL 1 -1.185 0.616 0.823 1.00 0.00 N HETATM 13 C10 UNL 1 -2.408 0.110 0.611 1.00 0.00 C HETATM 14 C11 UNL 1 -2.857 -1.223 0.527 1.00 0.00 C HETATM 15 C12 UNL 1 -2.218 -2.307 -0.041 1.00 0.00 C HETATM 16 N2 UNL 1 -0.848 -2.215 -0.122 1.00 0.00 N HETATM 17 C13 UNL 1 -0.360 -3.313 -0.703 1.00 0.00 C HETATM 18 C14 UNL 1 1.007 -3.369 -0.856 1.00 0.00 C HETATM 19 C15 UNL 1 1.954 -2.351 -0.621 1.00 0.00 C HETATM 20 N3 UNL 1 1.931 -1.050 -0.950 1.00 0.00 N HETATM 21 C16 UNL 1 3.058 -0.499 -0.476 1.00 0.00 C HETATM 22 C17 UNL 1 3.530 0.817 -0.506 1.00 0.00 C HETATM 23 C18 UNL 1 2.781 1.974 -0.239 1.00 0.00 C HETATM 24 N4 UNL 1 1.536 1.792 0.231 1.00 0.00 N HETATM 25 C19 UNL 1 3.829 -1.491 0.175 1.00 0.00 C HETATM 26 C20 UNL 1 5.177 -1.363 0.842 1.00 0.00 C HETATM 27 C21 UNL 1 6.323 -1.358 -0.095 1.00 0.00 C HETATM 28 C22 UNL 1 7.569 -1.220 0.735 1.00 0.00 C HETATM 29 O3 UNL 1 8.716 -1.191 0.200 1.00 0.00 O HETATM 30 O4 UNL 1 7.515 -1.121 2.115 1.00 0.00 O HETATM 31 C23 UNL 1 3.130 -2.670 0.085 1.00 0.00 C HETATM 32 C24 UNL 1 3.594 -3.996 0.635 1.00 0.00 C HETATM 33 C25 UNL 1 -1.476 -4.186 -1.026 1.00 0.00 C HETATM 34 C26 UNL 1 -1.401 -5.510 -1.681 1.00 0.00 C HETATM 35 C27 UNL 1 -2.581 -3.588 -0.632 1.00 0.00 C HETATM 36 C28 UNL 1 -3.941 -4.129 -0.798 1.00 0.00 C HETATM 37 C29 UNL 1 -4.572 -4.482 0.532 1.00 0.00 C HETATM 38 C30 UNL 1 -5.928 -5.015 0.390 1.00 0.00 C HETATM 39 O5 UNL 1 -6.569 -5.369 1.399 1.00 0.00 O HETATM 40 O6 UNL 1 -6.502 -5.128 -0.854 1.00 0.00 O HETATM 41 C31 UNL 1 -3.333 1.155 0.414 1.00 0.00 C HETATM 42 C32 UNL 1 -4.826 1.088 0.186 1.00 0.00 C HETATM 43 C33 UNL 1 -5.512 0.909 1.504 1.00 0.00 C HETATM 44 C34 UNL 1 -6.985 0.832 1.372 1.00 0.00 C HETATM 45 O7 UNL 1 -7.535 0.911 0.251 1.00 0.00 O HETATM 46 O8 UNL 1 -7.750 0.672 2.504 1.00 0.00 O HETATM 47 C35 UNL 1 -2.634 2.329 0.510 1.00 0.00 C HETATM 48 C36 UNL 1 -3.232 3.711 0.375 1.00 0.00 C HETATM 49 H1 UNL 1 4.606 4.886 -0.258 1.00 0.00 H HETATM 50 H2 UNL 1 5.079 3.229 -0.587 1.00 0.00 H HETATM 51 H3 UNL 1 4.339 4.103 -1.930 1.00 0.00 H HETATM 52 H4 UNL 1 1.346 5.792 1.178 1.00 0.00 H HETATM 53 H5 UNL 1 0.500 5.558 -0.345 1.00 0.00 H HETATM 54 H6 UNL 1 3.335 6.722 0.019 1.00 0.00 H HETATM 55 H7 UNL 1 1.849 7.509 -0.446 1.00 0.00 H HETATM 56 H8 UNL 1 3.205 7.369 -3.638 1.00 0.00 H HETATM 57 H9 UNL 1 -0.592 3.905 1.441 1.00 0.00 H HETATM 58 H10 UNL 1 -0.255 0.037 1.036 1.00 0.00 H HETATM 59 H11 UNL 1 -3.853 -1.514 0.930 1.00 0.00 H HETATM 60 H12 UNL 1 1.367 -4.374 -1.189 1.00 0.00 H HETATM 61 H13 UNL 1 1.132 -0.526 -1.534 1.00 0.00 H HETATM 62 H14 UNL 1 4.576 1.083 -0.731 1.00 0.00 H HETATM 63 H15 UNL 1 5.149 -0.421 1.433 1.00 0.00 H HETATM 64 H16 UNL 1 5.248 -2.175 1.590 1.00 0.00 H HETATM 65 H17 UNL 1 6.300 -0.494 -0.766 1.00 0.00 H HETATM 66 H18 UNL 1 6.393 -2.264 -0.732 1.00 0.00 H HETATM 67 H19 UNL 1 8.302 -1.244 2.719 1.00 0.00 H HETATM 68 H20 UNL 1 2.754 -4.682 0.648 1.00 0.00 H HETATM 69 H21 UNL 1 4.018 -3.784 1.640 1.00 0.00 H HETATM 70 H22 UNL 1 4.450 -4.356 0.006 1.00 0.00 H HETATM 71 H23 UNL 1 -1.628 -5.337 -2.775 1.00 0.00 H HETATM 72 H24 UNL 1 -0.422 -5.985 -1.543 1.00 0.00 H HETATM 73 H25 UNL 1 -2.237 -6.136 -1.288 1.00 0.00 H HETATM 74 H26 UNL 1 -3.951 -5.033 -1.435 1.00 0.00 H HETATM 75 H27 UNL 1 -4.568 -3.312 -1.223 1.00 0.00 H HETATM 76 H28 UNL 1 -4.469 -3.712 1.305 1.00 0.00 H HETATM 77 H29 UNL 1 -3.955 -5.359 0.922 1.00 0.00 H HETATM 78 H30 UNL 1 -6.074 -5.700 -1.587 1.00 0.00 H HETATM 79 H31 UNL 1 -4.995 0.156 -0.402 1.00 0.00 H HETATM 80 H32 UNL 1 -5.119 1.989 -0.349 1.00 0.00 H HETATM 81 H33 UNL 1 -5.207 0.002 2.053 1.00 0.00 H HETATM 82 H34 UNL 1 -5.267 1.827 2.115 1.00 0.00 H HETATM 83 H35 UNL 1 -8.567 1.256 2.629 1.00 0.00 H HETATM 84 H36 UNL 1 -2.445 4.448 0.177 1.00 0.00 H HETATM 85 H37 UNL 1 -3.815 3.956 1.291 1.00 0.00 H HETATM 86 H38 UNL 1 -3.901 3.656 -0.526 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 3 23 CONECT 3 4 9 CONECT 4 5 52 53 CONECT 5 6 54 55 CONECT 6 7 7 8 CONECT 8 56 CONECT 9 10 10 24 CONECT 10 11 57 CONECT 11 12 47 47 CONECT 12 13 58 CONECT 13 14 41 41 CONECT 14 15 15 59 CONECT 15 16 35 CONECT 16 17 17 CONECT 17 18 33 CONECT 18 19 19 60 CONECT 19 20 31 CONECT 20 21 61 CONECT 21 22 22 25 CONECT 22 23 62 CONECT 23 24 24 CONECT 25 26 31 31 CONECT 26 27 63 64 CONECT 27 28 65 66 CONECT 28 29 29 30 CONECT 30 67 CONECT 31 32 CONECT 32 68 69 70 CONECT 33 34 35 35 CONECT 34 71 72 73 CONECT 35 36 CONECT 36 37 74 75 CONECT 37 38 76 77 CONECT 38 39 39 40 CONECT 40 78 CONECT 41 42 47 CONECT 42 43 79 80 CONECT 43 44 81 82 CONECT 44 45 45 46 CONECT 46 83 CONECT 47 48 CONECT 48 84 85 86 END