COMPND HMDB0033749 HETATM 1 C1 UNL 1 -11.033 2.088 -1.476 1.00 0.00 C HETATM 2 O1 UNL 1 -9.999 1.409 -2.117 1.00 0.00 O HETATM 3 C2 UNL 1 -8.855 0.944 -1.484 1.00 0.00 C HETATM 4 C3 UNL 1 -7.883 0.281 -2.202 1.00 0.00 C HETATM 5 C4 UNL 1 -6.726 -0.198 -1.596 1.00 0.00 C HETATM 6 C5 UNL 1 -6.507 -0.025 -0.245 1.00 0.00 C HETATM 7 C6 UNL 1 -5.265 -0.539 0.406 1.00 0.00 C HETATM 8 C7 UNL 1 -4.214 0.553 0.344 1.00 0.00 C HETATM 9 C8 UNL 1 -2.953 0.092 0.981 1.00 0.00 C HETATM 10 C9 UNL 1 -2.433 -1.158 0.738 1.00 0.00 C HETATM 11 C10 UNL 1 -1.253 -1.610 1.324 1.00 0.00 C HETATM 12 O2 UNL 1 -0.764 -2.869 1.058 1.00 0.00 O HETATM 13 C11 UNL 1 0.439 -3.085 0.455 1.00 0.00 C HETATM 14 C12 UNL 1 1.293 -2.080 -0.000 1.00 0.00 C HETATM 15 C13 UNL 1 2.499 -2.355 -0.602 1.00 0.00 C HETATM 16 C14 UNL 1 3.404 -1.301 -1.083 1.00 0.00 C HETATM 17 C15 UNL 1 4.379 -0.870 -0.018 1.00 0.00 C HETATM 18 C16 UNL 1 5.263 0.192 -0.562 1.00 0.00 C HETATM 19 C17 UNL 1 4.767 1.466 -0.810 1.00 0.00 C HETATM 20 C18 UNL 1 5.533 2.485 -1.311 1.00 0.00 C HETATM 21 O3 UNL 1 5.014 3.762 -1.554 1.00 0.00 O HETATM 22 C19 UNL 1 6.865 2.269 -1.593 1.00 0.00 C HETATM 23 O4 UNL 1 7.626 3.312 -2.099 1.00 0.00 O HETATM 24 C20 UNL 1 8.979 3.164 -2.407 1.00 0.00 C HETATM 25 C21 UNL 1 7.381 1.014 -1.356 1.00 0.00 C HETATM 26 C22 UNL 1 6.598 -0.004 -0.851 1.00 0.00 C HETATM 27 C23 UNL 1 7.259 -1.327 -0.631 1.00 0.00 C HETATM 28 C24 UNL 1 6.207 -2.394 -0.407 1.00 0.00 C HETATM 29 N1 UNL 1 5.181 -1.949 0.483 1.00 0.00 N HETATM 30 C25 UNL 1 5.733 -1.553 1.752 1.00 0.00 C HETATM 31 C26 UNL 1 2.855 -3.672 -0.750 1.00 0.00 C HETATM 32 C27 UNL 1 2.038 -4.709 -0.313 1.00 0.00 C HETATM 33 C28 UNL 1 0.834 -4.418 0.287 1.00 0.00 C HETATM 34 O5 UNL 1 0.003 -5.439 0.730 1.00 0.00 O HETATM 35 C29 UNL 1 -0.578 -0.768 2.184 1.00 0.00 C HETATM 36 O6 UNL 1 0.599 -1.215 2.773 1.00 0.00 O HETATM 37 C30 UNL 1 1.268 -0.336 3.649 1.00 0.00 C HETATM 38 C31 UNL 1 -1.097 0.487 2.430 1.00 0.00 C HETATM 39 C32 UNL 1 -2.257 0.897 1.837 1.00 0.00 C HETATM 40 C33 UNL 1 -2.785 2.244 2.122 1.00 0.00 C HETATM 41 C34 UNL 1 -4.307 2.067 2.237 1.00 0.00 C HETATM 42 N2 UNL 1 -4.756 1.746 0.898 1.00 0.00 N HETATM 43 C35 UNL 1 -4.475 2.932 0.077 1.00 0.00 C HETATM 44 C36 UNL 1 -7.479 0.638 0.476 1.00 0.00 C HETATM 45 C37 UNL 1 -8.639 1.117 -0.134 1.00 0.00 C HETATM 46 H1 UNL 1 -11.210 1.723 -0.459 1.00 0.00 H HETATM 47 H2 UNL 1 -11.948 1.970 -2.129 1.00 0.00 H HETATM 48 H3 UNL 1 -10.833 3.189 -1.475 1.00 0.00 H HETATM 49 H4 UNL 1 -8.047 0.142 -3.257 1.00 0.00 H HETATM 50 H5 UNL 1 -5.963 -0.721 -2.173 1.00 0.00 H HETATM 51 H6 UNL 1 -5.503 -0.775 1.462 1.00 0.00 H HETATM 52 H7 UNL 1 -4.946 -1.440 -0.127 1.00 0.00 H HETATM 53 H8 UNL 1 -3.996 0.733 -0.728 1.00 0.00 H HETATM 54 H9 UNL 1 -2.953 -1.831 0.066 1.00 0.00 H HETATM 55 H10 UNL 1 0.995 -1.042 0.114 1.00 0.00 H HETATM 56 H11 UNL 1 3.939 -1.676 -1.991 1.00 0.00 H HETATM 57 H12 UNL 1 2.868 -0.385 -1.419 1.00 0.00 H HETATM 58 H13 UNL 1 3.777 -0.482 0.833 1.00 0.00 H HETATM 59 H14 UNL 1 3.732 1.672 -0.602 1.00 0.00 H HETATM 60 H15 UNL 1 4.042 3.974 -1.364 1.00 0.00 H HETATM 61 H16 UNL 1 9.499 4.153 -2.449 1.00 0.00 H HETATM 62 H17 UNL 1 9.152 2.684 -3.402 1.00 0.00 H HETATM 63 H18 UNL 1 9.493 2.573 -1.636 1.00 0.00 H HETATM 64 H19 UNL 1 8.430 0.833 -1.575 1.00 0.00 H HETATM 65 H20 UNL 1 7.862 -1.604 -1.527 1.00 0.00 H HETATM 66 H21 UNL 1 7.947 -1.257 0.227 1.00 0.00 H HETATM 67 H22 UNL 1 6.665 -3.302 0.018 1.00 0.00 H HETATM 68 H23 UNL 1 5.802 -2.653 -1.400 1.00 0.00 H HETATM 69 H24 UNL 1 6.056 -2.482 2.301 1.00 0.00 H HETATM 70 H25 UNL 1 6.566 -0.849 1.672 1.00 0.00 H HETATM 71 H26 UNL 1 4.956 -1.085 2.393 1.00 0.00 H HETATM 72 H27 UNL 1 3.779 -3.929 -1.209 1.00 0.00 H HETATM 73 H28 UNL 1 2.325 -5.738 -0.433 1.00 0.00 H HETATM 74 H29 UNL 1 0.287 -6.396 0.609 1.00 0.00 H HETATM 75 H30 UNL 1 1.604 0.595 3.139 1.00 0.00 H HETATM 76 H31 UNL 1 2.128 -0.884 4.072 1.00 0.00 H HETATM 77 H32 UNL 1 0.590 -0.022 4.491 1.00 0.00 H HETATM 78 H33 UNL 1 -0.534 1.133 3.119 1.00 0.00 H HETATM 79 H34 UNL 1 -2.596 2.873 1.213 1.00 0.00 H HETATM 80 H35 UNL 1 -2.367 2.701 3.034 1.00 0.00 H HETATM 81 H36 UNL 1 -4.803 2.988 2.549 1.00 0.00 H HETATM 82 H37 UNL 1 -4.456 1.227 2.940 1.00 0.00 H HETATM 83 H38 UNL 1 -5.359 3.054 -0.593 1.00 0.00 H HETATM 84 H39 UNL 1 -4.443 3.842 0.708 1.00 0.00 H HETATM 85 H40 UNL 1 -3.604 2.799 -0.569 1.00 0.00 H HETATM 86 H41 UNL 1 -7.305 0.774 1.539 1.00 0.00 H HETATM 87 H42 UNL 1 -9.387 1.637 0.463 1.00 0.00 H CONECT 1 2 46 47 48 CONECT 2 3 CONECT 3 4 4 45 CONECT 4 5 49 CONECT 5 6 6 50 CONECT 6 7 44 CONECT 7 8 51 52 CONECT 8 9 42 53 CONECT 9 10 10 39 CONECT 10 11 54 CONECT 11 12 35 35 CONECT 12 13 CONECT 13 14 14 33 CONECT 14 15 55 CONECT 15 16 31 31 CONECT 16 17 56 57 CONECT 17 18 29 58 CONECT 18 19 19 26 CONECT 19 20 59 CONECT 20 21 22 22 CONECT 21 60 CONECT 22 23 25 CONECT 23 24 CONECT 24 61 62 63 CONECT 25 26 26 64 CONECT 26 27 CONECT 27 28 65 66 CONECT 28 29 67 68 CONECT 29 30 CONECT 30 69 70 71 CONECT 31 32 72 CONECT 32 33 33 73 CONECT 33 34 CONECT 34 74 CONECT 35 36 38 CONECT 36 37 CONECT 37 75 76 77 CONECT 38 39 39 78 CONECT 39 40 CONECT 40 41 79 80 CONECT 41 42 81 82 CONECT 42 43 CONECT 43 83 84 85 CONECT 44 45 45 86 CONECT 45 87 END