COMPND HMDB0030574 HETATM 1 O1 UNL 1 6.771 3.733 2.366 1.00 0.00 O HETATM 2 C1 UNL 1 6.683 2.887 1.460 1.00 0.00 C HETATM 3 C2 UNL 1 5.385 2.538 0.788 1.00 0.00 C HETATM 4 C3 UNL 1 5.235 1.029 0.983 1.00 0.00 C HETATM 5 C4 UNL 1 3.930 0.637 0.407 1.00 0.00 C HETATM 6 C5 UNL 1 3.813 0.560 -0.965 1.00 0.00 C HETATM 7 C6 UNL 1 2.620 0.201 -1.551 1.00 0.00 C HETATM 8 C7 UNL 1 1.502 -0.092 -0.782 1.00 0.00 C HETATM 9 O2 UNL 1 0.369 -0.437 -1.465 1.00 0.00 O HETATM 10 C8 UNL 1 -0.857 -0.768 -0.967 1.00 0.00 C HETATM 11 C9 UNL 1 -1.786 0.268 -0.783 1.00 0.00 C HETATM 12 O3 UNL 1 -1.388 1.544 -1.123 1.00 0.00 O HETATM 13 C10 UNL 1 -3.032 0.067 -0.297 1.00 0.00 C HETATM 14 C11 UNL 1 -4.041 1.060 -0.034 1.00 0.00 C HETATM 15 O4 UNL 1 -5.193 0.525 0.423 1.00 0.00 O HETATM 16 C12 UNL 1 -4.180 2.451 -0.114 1.00 0.00 C HETATM 17 C13 UNL 1 -3.489 3.486 -0.441 1.00 0.00 C HETATM 18 C14 UNL 1 -3.988 4.883 -0.401 1.00 0.00 C HETATM 19 C15 UNL 1 -5.241 5.229 -0.019 1.00 0.00 C HETATM 20 C16 UNL 1 -5.676 6.564 0.012 1.00 0.00 C HETATM 21 C17 UNL 1 -4.823 7.575 -0.352 1.00 0.00 C HETATM 22 O5 UNL 1 -5.198 8.915 -0.341 1.00 0.00 O HETATM 23 C18 UNL 1 -3.554 7.228 -0.740 1.00 0.00 C HETATM 24 C19 UNL 1 -3.128 5.913 -0.770 1.00 0.00 C HETATM 25 C20 UNL 1 -3.350 -1.273 0.018 1.00 0.00 C HETATM 26 O6 UNL 1 -4.631 -1.504 0.519 1.00 0.00 O HETATM 27 C21 UNL 1 -2.477 -2.326 -0.143 1.00 0.00 C HETATM 28 C22 UNL 1 -2.970 -3.644 0.219 1.00 0.00 C HETATM 29 O7 UNL 1 -4.090 -3.905 -0.589 1.00 0.00 O HETATM 30 C23 UNL 1 -4.373 -5.231 -0.748 1.00 0.00 C HETATM 31 C24 UNL 1 -5.845 -5.292 -1.196 1.00 0.00 C HETATM 32 O8 UNL 1 -6.261 -6.607 -1.393 1.00 0.00 O HETATM 33 C25 UNL 1 -4.200 -5.933 0.575 1.00 0.00 C HETATM 34 O9 UNL 1 -4.948 -5.245 1.525 1.00 0.00 O HETATM 35 C26 UNL 1 -2.726 -5.960 0.900 1.00 0.00 C HETATM 36 O10 UNL 1 -2.494 -5.953 2.272 1.00 0.00 O HETATM 37 C27 UNL 1 -2.011 -4.776 0.215 1.00 0.00 C HETATM 38 O11 UNL 1 -1.629 -5.228 -1.043 1.00 0.00 O HETATM 39 C28 UNL 1 -1.238 -2.040 -0.637 1.00 0.00 C HETATM 40 O12 UNL 1 -0.331 -3.053 -0.813 1.00 0.00 O HETATM 41 C29 UNL 1 1.627 -0.013 0.577 1.00 0.00 C HETATM 42 C30 UNL 1 2.818 0.345 1.165 1.00 0.00 C HETATM 43 O13 UNL 1 6.322 0.402 0.394 1.00 0.00 O HETATM 44 C31 UNL 1 7.594 0.891 0.447 1.00 0.00 C HETATM 45 C32 UNL 1 8.700 0.187 -0.011 1.00 0.00 C HETATM 46 C33 UNL 1 9.960 0.711 0.061 1.00 0.00 C HETATM 47 O14 UNL 1 11.082 0.012 -0.397 1.00 0.00 O HETATM 48 C34 UNL 1 10.186 1.954 0.587 1.00 0.00 C HETATM 49 C35 UNL 1 9.100 2.711 1.066 1.00 0.00 C HETATM 50 O15 UNL 1 9.337 3.954 1.588 1.00 0.00 O HETATM 51 C36 UNL 1 7.861 2.161 0.980 1.00 0.00 C HETATM 52 H1 UNL 1 4.544 3.090 1.258 1.00 0.00 H HETATM 53 H2 UNL 1 5.468 2.723 -0.281 1.00 0.00 H HETATM 54 H3 UNL 1 5.265 0.803 2.073 1.00 0.00 H HETATM 55 H4 UNL 1 4.695 0.791 -1.574 1.00 0.00 H HETATM 56 H5 UNL 1 2.580 0.154 -2.649 1.00 0.00 H HETATM 57 H6 UNL 1 -0.500 1.771 -1.483 1.00 0.00 H HETATM 58 H7 UNL 1 -5.241 2.794 0.211 1.00 0.00 H HETATM 59 H8 UNL 1 -2.494 3.360 -0.754 1.00 0.00 H HETATM 60 H9 UNL 1 -5.983 4.499 0.286 1.00 0.00 H HETATM 61 H10 UNL 1 -6.688 6.792 0.326 1.00 0.00 H HETATM 62 H11 UNL 1 -5.088 9.513 0.454 1.00 0.00 H HETATM 63 H12 UNL 1 -2.866 8.011 -1.031 1.00 0.00 H HETATM 64 H13 UNL 1 -2.129 5.648 -1.076 1.00 0.00 H HETATM 65 H14 UNL 1 -4.968 -2.389 0.829 1.00 0.00 H HETATM 66 H15 UNL 1 -3.368 -3.563 1.262 1.00 0.00 H HETATM 67 H16 UNL 1 -3.831 -5.740 -1.572 1.00 0.00 H HETATM 68 H17 UNL 1 -5.945 -4.749 -2.158 1.00 0.00 H HETATM 69 H18 UNL 1 -6.484 -4.739 -0.475 1.00 0.00 H HETATM 70 H19 UNL 1 -7.063 -6.748 -0.830 1.00 0.00 H HETATM 71 H20 UNL 1 -4.629 -6.961 0.508 1.00 0.00 H HETATM 72 H21 UNL 1 -4.586 -5.299 2.430 1.00 0.00 H HETATM 73 H22 UNL 1 -2.304 -6.883 0.467 1.00 0.00 H HETATM 74 H23 UNL 1 -1.574 -6.304 2.408 1.00 0.00 H HETATM 75 H24 UNL 1 -1.169 -4.550 0.885 1.00 0.00 H HETATM 76 H25 UNL 1 -0.932 -5.903 -0.920 1.00 0.00 H HETATM 77 H26 UNL 1 0.595 -2.884 -1.174 1.00 0.00 H HETATM 78 H27 UNL 1 0.729 -0.250 1.162 1.00 0.00 H HETATM 79 H28 UNL 1 2.882 0.398 2.238 1.00 0.00 H HETATM 80 H29 UNL 1 8.563 -0.791 -0.430 1.00 0.00 H HETATM 81 H30 UNL 1 10.931 -0.911 -0.790 1.00 0.00 H HETATM 82 H31 UNL 1 11.163 2.396 0.659 1.00 0.00 H HETATM 83 H32 UNL 1 8.682 4.581 1.933 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 51 CONECT 3 4 52 53 CONECT 4 5 43 54 CONECT 5 6 6 42 CONECT 6 7 55 CONECT 7 8 8 56 CONECT 8 9 41 CONECT 9 10 CONECT 10 11 11 39 CONECT 11 12 13 CONECT 12 57 CONECT 13 14 25 25 CONECT 14 15 15 16 CONECT 16 17 17 58 CONECT 17 18 59 CONECT 18 19 19 24 CONECT 19 20 60 CONECT 20 21 21 61 CONECT 21 22 23 CONECT 22 62 CONECT 23 24 24 63 CONECT 24 64 CONECT 25 26 27 CONECT 26 65 CONECT 27 28 39 39 CONECT 28 29 37 66 CONECT 29 30 CONECT 30 31 33 67 CONECT 31 32 68 69 CONECT 32 70 CONECT 33 34 35 71 CONECT 34 72 CONECT 35 36 37 73 CONECT 36 74 CONECT 37 38 75 CONECT 38 76 CONECT 39 40 CONECT 40 77 CONECT 41 42 42 78 CONECT 42 79 CONECT 43 44 CONECT 44 45 45 51 CONECT 45 46 80 CONECT 46 47 48 48 CONECT 47 81 CONECT 48 49 82 CONECT 49 50 51 51 CONECT 50 83 END