COMPND HMDB0029810 HETATM 1 C1 UNL 1 0.536 -2.403 3.870 1.00 0.00 C HETATM 2 C2 UNL 1 1.293 -3.252 2.922 1.00 0.00 C HETATM 3 C3 UNL 1 0.890 -3.224 1.507 1.00 0.00 C HETATM 4 C4 UNL 1 1.817 -4.235 0.730 1.00 0.00 C HETATM 5 C5 UNL 1 0.884 -1.971 0.740 1.00 0.00 C HETATM 6 N1 UNL 1 2.160 -1.276 0.670 1.00 0.00 N HETATM 7 C6 UNL 1 2.868 -1.100 -0.353 1.00 0.00 C HETATM 8 O1 UNL 1 2.418 -1.616 -1.587 1.00 0.00 O HETATM 9 C7 UNL 1 4.166 -0.385 -0.411 1.00 0.00 C HETATM 10 N2 UNL 1 4.429 0.173 0.885 1.00 0.00 N HETATM 11 C8 UNL 1 5.267 -1.277 -0.933 1.00 0.00 C HETATM 12 C9 UNL 1 6.534 -0.501 -0.974 1.00 0.00 C HETATM 13 C10 UNL 1 6.893 0.210 -2.079 1.00 0.00 C HETATM 14 C11 UNL 1 8.057 0.935 -2.171 1.00 0.00 C HETATM 15 C12 UNL 1 8.882 0.916 -1.058 1.00 0.00 C HETATM 16 O2 UNL 1 10.063 1.627 -1.096 1.00 0.00 O HETATM 17 S1 UNL 1 10.191 3.244 -0.646 1.00 0.00 S HETATM 18 O3 UNL 1 9.976 3.431 0.817 1.00 0.00 O HETATM 19 O4 UNL 1 11.574 3.733 -0.990 1.00 0.00 O HETATM 20 O5 UNL 1 9.087 4.197 -1.516 1.00 0.00 O HETATM 21 C13 UNL 1 8.557 0.208 0.087 1.00 0.00 C HETATM 22 C14 UNL 1 7.371 -0.513 0.140 1.00 0.00 C HETATM 23 C15 UNL 1 -0.229 -1.047 0.954 1.00 0.00 C HETATM 24 O6 UNL 1 -0.502 -0.289 2.072 1.00 0.00 O HETATM 25 N3 UNL 1 -1.132 -0.861 -0.010 1.00 0.00 N HETATM 26 C16 UNL 1 -2.251 0.060 0.182 1.00 0.00 C HETATM 27 C17 UNL 1 -2.332 1.052 -0.917 1.00 0.00 C HETATM 28 C18 UNL 1 -3.420 2.037 -0.816 1.00 0.00 C HETATM 29 C19 UNL 1 -3.272 3.180 -0.009 1.00 0.00 C HETATM 30 C20 UNL 1 -4.286 4.118 0.045 1.00 0.00 C HETATM 31 C21 UNL 1 -5.463 3.992 -0.666 1.00 0.00 C HETATM 32 O7 UNL 1 -6.500 4.882 -0.654 1.00 0.00 O HETATM 33 S2 UNL 1 -6.707 6.178 -1.697 1.00 0.00 S HETATM 34 O8 UNL 1 -6.077 5.989 -3.043 1.00 0.00 O HETATM 35 O9 UNL 1 -8.194 6.359 -1.929 1.00 0.00 O HETATM 36 O10 UNL 1 -6.161 7.601 -0.945 1.00 0.00 O HETATM 37 C22 UNL 1 -5.560 2.858 -1.440 1.00 0.00 C HETATM 38 C23 UNL 1 -4.607 1.879 -1.553 1.00 0.00 C HETATM 39 C24 UNL 1 -3.418 -0.783 0.435 1.00 0.00 C HETATM 40 O11 UNL 1 -3.262 -1.752 1.439 1.00 0.00 O HETATM 41 N4 UNL 1 -4.547 -0.736 -0.143 1.00 0.00 N HETATM 42 C25 UNL 1 -5.601 -1.628 0.210 1.00 0.00 C HETATM 43 C26 UNL 1 -6.820 -0.845 0.479 1.00 0.00 C HETATM 44 O12 UNL 1 -7.900 -1.417 0.749 1.00 0.00 O HETATM 45 O13 UNL 1 -6.783 0.527 0.436 1.00 0.00 O HETATM 46 C27 UNL 1 -5.829 -2.707 -0.823 1.00 0.00 C HETATM 47 C28 UNL 1 -6.924 -3.610 -0.295 1.00 0.00 C HETATM 48 O14 UNL 1 -6.158 -2.184 -2.066 1.00 0.00 O HETATM 49 H1 UNL 1 0.677 -2.860 4.916 1.00 0.00 H HETATM 50 H2 UNL 1 0.873 -1.377 4.009 1.00 0.00 H HETATM 51 H3 UNL 1 -0.533 -2.437 3.611 1.00 0.00 H HETATM 52 H4 UNL 1 2.410 -3.147 3.059 1.00 0.00 H HETATM 53 H5 UNL 1 1.129 -4.328 3.273 1.00 0.00 H HETATM 54 H6 UNL 1 -0.105 -3.755 1.432 1.00 0.00 H HETATM 55 H7 UNL 1 1.259 -4.577 -0.162 1.00 0.00 H HETATM 56 H8 UNL 1 1.980 -5.079 1.408 1.00 0.00 H HETATM 57 H9 UNL 1 2.706 -3.698 0.399 1.00 0.00 H HETATM 58 H10 UNL 1 0.761 -2.317 -0.378 1.00 0.00 H HETATM 59 H11 UNL 1 2.357 -2.609 -1.733 1.00 0.00 H HETATM 60 H12 UNL 1 4.056 0.487 -1.117 1.00 0.00 H HETATM 61 H13 UNL 1 4.834 1.115 0.907 1.00 0.00 H HETATM 62 H14 UNL 1 4.903 -0.450 1.550 1.00 0.00 H HETATM 63 H15 UNL 1 5.372 -2.208 -0.368 1.00 0.00 H HETATM 64 H16 UNL 1 4.979 -1.510 -2.001 1.00 0.00 H HETATM 65 H17 UNL 1 6.256 0.241 -2.969 1.00 0.00 H HETATM 66 H18 UNL 1 8.367 1.500 -3.024 1.00 0.00 H HETATM 67 H19 UNL 1 8.444 4.566 -0.883 1.00 0.00 H HETATM 68 H20 UNL 1 9.239 0.223 0.937 1.00 0.00 H HETATM 69 H21 UNL 1 7.158 -1.051 1.044 1.00 0.00 H HETATM 70 H22 UNL 1 -0.253 0.710 2.008 1.00 0.00 H HETATM 71 H23 UNL 1 -2.092 0.661 1.131 1.00 0.00 H HETATM 72 H24 UNL 1 -2.524 0.473 -1.863 1.00 0.00 H HETATM 73 H25 UNL 1 -1.357 1.570 -1.064 1.00 0.00 H HETATM 74 H26 UNL 1 -2.369 3.297 0.550 1.00 0.00 H HETATM 75 H27 UNL 1 -4.147 4.990 0.674 1.00 0.00 H HETATM 76 H28 UNL 1 -6.888 7.853 -0.326 1.00 0.00 H HETATM 77 H29 UNL 1 -6.499 2.740 -2.017 1.00 0.00 H HETATM 78 H30 UNL 1 -4.741 1.012 -2.197 1.00 0.00 H HETATM 79 H31 UNL 1 -2.655 -2.557 1.315 1.00 0.00 H HETATM 80 H32 UNL 1 -5.279 -2.191 1.139 1.00 0.00 H HETATM 81 H33 UNL 1 -6.013 1.065 0.845 1.00 0.00 H HETATM 82 H34 UNL 1 -4.904 -3.324 -0.884 1.00 0.00 H HETATM 83 H35 UNL 1 -6.733 -4.674 -0.562 1.00 0.00 H HETATM 84 H36 UNL 1 -7.932 -3.307 -0.629 1.00 0.00 H HETATM 85 H37 UNL 1 -6.900 -3.585 0.816 1.00 0.00 H HETATM 86 H38 UNL 1 -5.811 -1.245 -2.110 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 52 53 CONECT 3 4 5 54 CONECT 4 55 56 57 CONECT 5 6 23 58 CONECT 6 7 7 CONECT 7 8 9 CONECT 8 59 CONECT 9 10 11 60 CONECT 10 61 62 CONECT 11 12 63 64 CONECT 12 13 13 22 CONECT 13 14 65 CONECT 14 15 15 66 CONECT 15 16 21 CONECT 16 17 CONECT 17 18 18 19 19 CONECT 17 20 CONECT 20 67 CONECT 21 22 22 68 CONECT 22 69 CONECT 23 24 25 25 CONECT 24 70 CONECT 25 26 CONECT 26 27 39 71 CONECT 27 28 72 73 CONECT 28 29 29 38 CONECT 29 30 74 CONECT 30 31 31 75 CONECT 31 32 37 CONECT 32 33 CONECT 33 34 34 35 35 CONECT 33 36 CONECT 36 76 CONECT 37 38 38 77 CONECT 38 78 CONECT 39 40 41 41 CONECT 40 79 CONECT 41 42 CONECT 42 43 46 80 CONECT 43 44 44 45 CONECT 45 81 CONECT 46 47 48 82 CONECT 47 83 84 85 CONECT 48 86 END