COMPND HMDB0249763 HETATM 1 C1 UNL 1 8.475 -2.919 -2.996 1.00 0.00 C HETATM 2 C2 UNL 1 8.450 -1.660 -2.114 1.00 0.00 C HETATM 3 C3 UNL 1 8.885 -2.031 -0.702 1.00 0.00 C HETATM 4 O1 UNL 1 7.136 -1.174 -2.102 1.00 0.00 O HETATM 5 N1 UNL 1 6.757 -0.093 -1.441 1.00 0.00 N HETATM 6 C4 UNL 1 5.921 0.028 -0.450 1.00 0.00 C HETATM 7 C5 UNL 1 5.274 -1.172 0.051 1.00 0.00 C HETATM 8 O2 UNL 1 5.716 -2.268 -0.562 1.00 0.00 O HETATM 9 N2 UNL 1 4.324 -1.303 1.020 1.00 0.00 N HETATM 10 C6 UNL 1 3.374 -1.442 1.988 1.00 0.00 C HETATM 11 C7 UNL 1 2.630 -0.357 2.634 1.00 0.00 C HETATM 12 O3 UNL 1 2.998 0.703 3.228 1.00 0.00 O HETATM 13 N3 UNL 1 1.412 -0.990 2.315 1.00 0.00 N HETATM 14 C8 UNL 1 -0.039 -1.014 2.417 1.00 0.00 C HETATM 15 C9 UNL 1 -0.556 -0.653 3.722 1.00 0.00 C HETATM 16 O4 UNL 1 -1.739 -0.595 4.056 1.00 0.00 O HETATM 17 O5 UNL 1 0.360 -0.324 4.753 1.00 0.00 O1- HETATM 18 C10 UNL 1 -0.802 -1.296 1.367 1.00 0.00 C HETATM 19 C11 UNL 1 -2.273 -1.329 1.501 1.00 0.00 C HETATM 20 N4 UNL 1 -3.021 -0.364 0.705 1.00 0.00 N1+ HETATM 21 C12 UNL 1 -3.386 -1.025 -0.517 1.00 0.00 C HETATM 22 C13 UNL 1 -4.822 -1.225 -0.797 1.00 0.00 C HETATM 23 N5 UNL 1 -5.656 -0.083 -0.961 1.00 0.00 N HETATM 24 C14 UNL 1 -7.043 -0.352 -1.191 1.00 0.00 C HETATM 25 O6 UNL 1 -7.501 -1.514 -1.240 1.00 0.00 O HETATM 26 C15 UNL 1 -7.961 0.747 -1.380 1.00 0.00 C HETATM 27 C16 UNL 1 -8.643 1.394 -0.379 1.00 0.00 C HETATM 28 C17 UNL 1 -9.504 2.431 -0.659 1.00 0.00 C HETATM 29 C18 UNL 1 -9.717 2.862 -1.941 1.00 0.00 C HETATM 30 O7 UNL 1 -10.571 3.900 -2.287 1.00 0.00 O HETATM 31 C19 UNL 1 -9.030 2.210 -2.946 1.00 0.00 C HETATM 32 O8 UNL 1 -9.193 2.591 -4.293 1.00 0.00 O HETATM 33 C20 UNL 1 -8.174 1.182 -2.703 1.00 0.00 C HETATM 34 CL1 UNL 1 -7.322 0.373 -3.998 1.00 0.00 CL HETATM 35 C21 UNL 1 -4.157 0.001 1.539 1.00 0.00 C HETATM 36 C22 UNL 1 -4.225 1.483 1.646 1.00 0.00 C HETATM 37 C23 UNL 1 -3.124 2.026 0.807 1.00 0.00 C HETATM 38 C24 UNL 1 -2.292 0.823 0.434 1.00 0.00 C HETATM 39 C25 UNL 1 -0.311 -1.591 -0.013 1.00 0.00 C HETATM 40 S1 UNL 1 1.506 -1.672 -0.151 1.00 0.00 S HETATM 41 C26 UNL 1 2.048 -2.076 1.536 1.00 0.00 C HETATM 42 C27 UNL 1 5.785 1.394 0.107 1.00 0.00 C HETATM 43 C28 UNL 1 6.443 2.469 -0.496 1.00 0.00 C HETATM 44 S2 UNL 1 6.071 3.751 0.566 1.00 0.00 S HETATM 45 C29 UNL 1 5.124 2.884 1.689 1.00 0.00 C HETATM 46 N6 UNL 1 4.493 3.391 2.894 1.00 0.00 N HETATM 47 N7 UNL 1 5.141 1.658 1.193 1.00 0.00 N HETATM 48 C30 UNL 1 9.348 -0.636 -2.695 1.00 0.00 C HETATM 49 O9 UNL 1 8.871 0.445 -3.088 1.00 0.00 O HETATM 50 O10 UNL 1 10.707 -0.869 -2.801 1.00 0.00 O HETATM 51 H1 UNL 1 8.912 -2.657 -3.997 1.00 0.00 H HETATM 52 H2 UNL 1 7.428 -3.273 -3.094 1.00 0.00 H HETATM 53 H3 UNL 1 9.088 -3.679 -2.478 1.00 0.00 H HETATM 54 H4 UNL 1 8.349 -1.335 0.001 1.00 0.00 H HETATM 55 H5 UNL 1 9.953 -1.937 -0.526 1.00 0.00 H HETATM 56 H6 UNL 1 8.446 -3.033 -0.518 1.00 0.00 H HETATM 57 H7 UNL 1 4.340 -2.658 0.860 1.00 0.00 H HETATM 58 H8 UNL 1 3.666 -2.173 2.872 1.00 0.00 H HETATM 59 H9 UNL 1 -2.656 -1.457 2.512 1.00 0.00 H HETATM 60 H10 UNL 1 -2.534 -2.390 1.056 1.00 0.00 H HETATM 61 H11 UNL 1 -2.975 -0.383 -1.354 1.00 0.00 H HETATM 62 H12 UNL 1 -2.817 -1.986 -0.632 1.00 0.00 H HETATM 63 H13 UNL 1 -5.327 -1.939 -0.104 1.00 0.00 H HETATM 64 H14 UNL 1 -4.870 -1.780 -1.795 1.00 0.00 H HETATM 65 H15 UNL 1 -5.361 0.910 -0.933 1.00 0.00 H HETATM 66 H16 UNL 1 -8.479 1.050 0.652 1.00 0.00 H HETATM 67 H17 UNL 1 -10.015 2.906 0.156 1.00 0.00 H HETATM 68 H18 UNL 1 -11.111 4.439 -1.649 1.00 0.00 H HETATM 69 H19 UNL 1 -9.808 3.351 -4.567 1.00 0.00 H HETATM 70 H20 UNL 1 -5.105 -0.479 1.235 1.00 0.00 H HETATM 71 H21 UNL 1 -4.017 -0.374 2.603 1.00 0.00 H HETATM 72 H22 UNL 1 -5.234 1.869 1.349 1.00 0.00 H HETATM 73 H23 UNL 1 -4.082 1.872 2.691 1.00 0.00 H HETATM 74 H24 UNL 1 -3.484 2.600 -0.077 1.00 0.00 H HETATM 75 H25 UNL 1 -2.477 2.752 1.381 1.00 0.00 H HETATM 76 H26 UNL 1 -2.038 0.970 -0.648 1.00 0.00 H HETATM 77 H27 UNL 1 -1.310 0.879 0.956 1.00 0.00 H HETATM 78 H28 UNL 1 -0.726 -0.961 -0.797 1.00 0.00 H HETATM 79 H29 UNL 1 -0.640 -2.655 -0.226 1.00 0.00 H HETATM 80 H30 UNL 1 1.846 -3.082 1.865 1.00 0.00 H HETATM 81 H31 UNL 1 7.046 2.470 -1.423 1.00 0.00 H HETATM 82 H32 UNL 1 4.630 2.804 3.739 1.00 0.00 H HETATM 83 H33 UNL 1 3.961 4.279 2.877 1.00 0.00 H HETATM 84 H34 UNL 1 11.212 -1.640 -2.419 1.00 0.00 H CONECT 1 2 51 52 53 CONECT 2 3 4 48 CONECT 3 54 55 56 CONECT 4 5 CONECT 5 6 6 CONECT 6 7 42 CONECT 7 8 8 9 CONECT 9 10 57 CONECT 10 11 41 58 CONECT 11 12 12 13 CONECT 13 14 41 CONECT 14 15 18 18 CONECT 15 16 16 17 CONECT 18 19 39 CONECT 19 20 59 60 CONECT 20 21 35 38 CONECT 21 22 61 62 CONECT 22 23 63 64 CONECT 23 24 65 CONECT 24 25 25 26 CONECT 26 27 27 33 CONECT 27 28 66 CONECT 28 29 29 67 CONECT 29 30 31 CONECT 30 68 CONECT 31 32 33 33 CONECT 32 69 CONECT 33 34 CONECT 35 36 70 71 CONECT 36 37 72 73 CONECT 37 38 74 75 CONECT 38 76 77 CONECT 39 40 78 79 CONECT 40 41 CONECT 41 80 CONECT 42 43 43 47 CONECT 43 44 81 CONECT 44 45 CONECT 45 46 47 47 CONECT 46 82 83 CONECT 48 49 49 50 CONECT 50 84 END