COMPND HMDB0001206 HETATM 1 C1 UNL 1 11.565 0.217 0.011 1.00 0.00 C HETATM 2 C2 UNL 1 12.377 -1.020 0.074 1.00 0.00 C HETATM 3 O1 UNL 1 13.615 -0.819 0.162 1.00 0.00 O HETATM 4 S1 UNL 1 11.822 -2.665 0.040 1.00 0.00 S HETATM 5 C3 UNL 1 10.105 -3.022 0.037 1.00 0.00 C HETATM 6 C4 UNL 1 9.347 -2.761 1.288 1.00 0.00 C HETATM 7 N1 UNL 1 9.183 -1.421 1.726 1.00 0.00 N HETATM 8 C5 UNL 1 8.446 -0.483 0.949 1.00 0.00 C HETATM 9 O2 UNL 1 7.955 -0.857 -0.138 1.00 0.00 O HETATM 10 C6 UNL 1 8.254 0.900 1.405 1.00 0.00 C HETATM 11 C7 UNL 1 7.441 1.660 0.367 1.00 0.00 C HETATM 12 N2 UNL 1 6.147 1.023 0.195 1.00 0.00 N HETATM 13 C8 UNL 1 5.168 1.507 -0.702 1.00 0.00 C HETATM 14 O3 UNL 1 5.507 2.555 -1.360 1.00 0.00 O HETATM 15 C9 UNL 1 3.849 0.931 -0.935 1.00 0.00 C HETATM 16 O4 UNL 1 3.194 1.642 -1.946 1.00 0.00 O HETATM 17 C10 UNL 1 2.934 0.877 0.242 1.00 0.00 C HETATM 18 C11 UNL 1 3.431 0.071 1.409 1.00 0.00 C HETATM 19 C12 UNL 1 2.724 2.299 0.785 1.00 0.00 C HETATM 20 C13 UNL 1 1.557 0.356 -0.121 1.00 0.00 C HETATM 21 O5 UNL 1 0.927 1.135 -1.062 1.00 0.00 O HETATM 22 P1 UNL 1 -0.597 0.417 -1.354 1.00 0.00 P HETATM 23 O6 UNL 1 -0.984 0.829 -2.776 1.00 0.00 O HETATM 24 O7 UNL 1 -0.511 -1.254 -1.333 1.00 0.00 O HETATM 25 O8 UNL 1 -1.769 1.036 -0.320 1.00 0.00 O HETATM 26 P2 UNL 1 -2.037 0.088 1.029 1.00 0.00 P HETATM 27 O9 UNL 1 -1.382 -1.289 0.883 1.00 0.00 O HETATM 28 O10 UNL 1 -1.242 0.832 2.350 1.00 0.00 O HETATM 29 O11 UNL 1 -3.653 -0.170 1.358 1.00 0.00 O HETATM 30 C14 UNL 1 -4.497 0.507 0.482 1.00 0.00 C HETATM 31 C15 UNL 1 -5.951 0.259 0.798 1.00 0.00 C HETATM 32 O12 UNL 1 -6.714 0.961 -0.110 1.00 0.00 O HETATM 33 C16 UNL 1 -7.851 0.210 -0.373 1.00 0.00 C HETATM 34 N3 UNL 1 -8.452 0.667 -1.590 1.00 0.00 N HETATM 35 C17 UNL 1 -7.874 0.763 -2.799 1.00 0.00 C HETATM 36 N4 UNL 1 -8.746 1.234 -3.704 1.00 0.00 N HETATM 37 C18 UNL 1 -9.916 1.446 -3.059 1.00 0.00 C HETATM 38 C19 UNL 1 -11.122 1.919 -3.525 1.00 0.00 C HETATM 39 N5 UNL 1 -11.275 2.276 -4.899 1.00 0.00 N HETATM 40 N6 UNL 1 -12.118 2.021 -2.629 1.00 0.00 N HETATM 41 C20 UNL 1 -11.938 1.676 -1.341 1.00 0.00 C HETATM 42 N7 UNL 1 -10.762 1.214 -0.883 1.00 0.00 N HETATM 43 C21 UNL 1 -9.730 1.091 -1.735 1.00 0.00 C HETATM 44 C22 UNL 1 -7.256 -1.189 -0.505 1.00 0.00 C HETATM 45 O13 UNL 1 -8.231 -2.156 -0.396 1.00 0.00 O HETATM 46 C23 UNL 1 -6.324 -1.186 0.715 1.00 0.00 C HETATM 47 O14 UNL 1 -7.021 -1.519 1.875 1.00 0.00 O HETATM 48 P3 UNL 1 -6.360 -2.806 2.705 1.00 0.00 P HETATM 49 O15 UNL 1 -5.538 -2.241 3.866 1.00 0.00 O HETATM 50 O16 UNL 1 -5.386 -3.788 1.751 1.00 0.00 O HETATM 51 O17 UNL 1 -7.625 -3.691 3.402 1.00 0.00 O HETATM 52 H1 UNL 1 10.716 0.049 -0.677 1.00 0.00 H HETATM 53 H2 UNL 1 11.166 0.464 1.004 1.00 0.00 H HETATM 54 H3 UNL 1 12.183 1.087 -0.355 1.00 0.00 H HETATM 55 H4 UNL 1 9.617 -2.361 -0.764 1.00 0.00 H HETATM 56 H5 UNL 1 9.877 -4.096 -0.250 1.00 0.00 H HETATM 57 H6 UNL 1 9.833 -3.373 2.117 1.00 0.00 H HETATM 58 H7 UNL 1 8.330 -3.269 1.144 1.00 0.00 H HETATM 59 H8 UNL 1 9.604 -1.103 2.630 1.00 0.00 H HETATM 60 H9 UNL 1 7.644 0.909 2.364 1.00 0.00 H HETATM 61 H10 UNL 1 9.169 1.465 1.625 1.00 0.00 H HETATM 62 H11 UNL 1 7.999 1.708 -0.574 1.00 0.00 H HETATM 63 H12 UNL 1 7.232 2.664 0.812 1.00 0.00 H HETATM 64 H13 UNL 1 5.924 0.169 0.749 1.00 0.00 H HETATM 65 H14 UNL 1 3.975 -0.103 -1.320 1.00 0.00 H HETATM 66 H15 UNL 1 3.580 2.520 -2.120 1.00 0.00 H HETATM 67 H16 UNL 1 4.051 0.657 2.120 1.00 0.00 H HETATM 68 H17 UNL 1 2.508 -0.180 2.021 1.00 0.00 H HETATM 69 H18 UNL 1 3.841 -0.914 1.139 1.00 0.00 H HETATM 70 H19 UNL 1 1.936 2.214 1.539 1.00 0.00 H HETATM 71 H20 UNL 1 3.676 2.675 1.210 1.00 0.00 H HETATM 72 H21 UNL 1 2.437 2.959 -0.068 1.00 0.00 H HETATM 73 H22 UNL 1 1.725 -0.643 -0.585 1.00 0.00 H HETATM 74 H23 UNL 1 0.959 0.319 0.787 1.00 0.00 H HETATM 75 H24 UNL 1 -0.135 -1.568 -2.210 1.00 0.00 H HETATM 76 H25 UNL 1 -1.759 1.568 2.714 1.00 0.00 H HETATM 77 H26 UNL 1 -4.299 0.089 -0.529 1.00 0.00 H HETATM 78 H27 UNL 1 -4.263 1.588 0.420 1.00 0.00 H HETATM 79 H28 UNL 1 -6.155 0.679 1.804 1.00 0.00 H HETATM 80 H29 UNL 1 -8.518 0.249 0.492 1.00 0.00 H HETATM 81 H30 UNL 1 -6.843 0.490 -2.985 1.00 0.00 H HETATM 82 H31 UNL 1 -10.814 1.654 -5.600 1.00 0.00 H HETATM 83 H32 UNL 1 -11.823 3.119 -5.207 1.00 0.00 H HETATM 84 H33 UNL 1 -12.787 1.783 -0.662 1.00 0.00 H HETATM 85 H34 UNL 1 -6.621 -1.281 -1.388 1.00 0.00 H HETATM 86 H35 UNL 1 -7.854 -2.978 0.029 1.00 0.00 H HETATM 87 H36 UNL 1 -5.448 -1.840 0.548 1.00 0.00 H HETATM 88 H37 UNL 1 -5.192 -4.617 2.237 1.00 0.00 H HETATM 89 H38 UNL 1 -8.153 -3.032 3.934 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 55 56 CONECT 6 7 57 58 CONECT 7 8 59 CONECT 8 9 9 10 CONECT 10 11 60 61 CONECT 11 12 62 63 CONECT 12 13 64 CONECT 13 14 14 15 CONECT 15 16 17 65 CONECT 16 66 CONECT 17 18 19 20 CONECT 18 67 68 69 CONECT 19 70 71 72 CONECT 20 21 73 74 CONECT 21 22 CONECT 22 23 23 24 25 CONECT 24 75 CONECT 25 26 CONECT 26 27 27 28 29 CONECT 28 76 CONECT 29 30 CONECT 30 31 77 78 CONECT 31 32 46 79 CONECT 32 33 CONECT 33 34 44 80 CONECT 34 35 43 CONECT 35 36 36 81 CONECT 36 37 CONECT 37 38 38 43 CONECT 38 39 40 CONECT 39 82 83 CONECT 40 41 41 CONECT 41 42 84 CONECT 42 43 43 CONECT 44 45 46 85 CONECT 45 86 CONECT 46 47 87 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 88 CONECT 51 89 END