COMPND HMDB0300896 HETATM 1 C1 UNL 1 12.658 0.685 5.233 1.00 0.00 C HETATM 2 C2 UNL 1 12.071 0.382 3.868 1.00 0.00 C HETATM 3 C3 UNL 1 11.720 1.370 3.076 1.00 0.00 C HETATM 4 C4 UNL 1 11.135 1.107 1.716 1.00 0.00 C HETATM 5 C5 UNL 1 12.028 1.713 0.666 1.00 0.00 C HETATM 6 C6 UNL 1 11.495 1.476 -0.720 1.00 0.00 C HETATM 7 C7 UNL 1 11.364 -0.001 -1.036 1.00 0.00 C HETATM 8 C8 UNL 1 10.931 -0.156 -2.434 1.00 0.00 C HETATM 9 C9 UNL 1 9.788 -0.753 -2.743 1.00 0.00 C HETATM 10 C10 UNL 1 9.423 -0.879 -4.132 1.00 0.00 C HETATM 11 O1 UNL 1 10.289 -0.372 -4.958 1.00 0.00 O HETATM 12 S1 UNL 1 8.012 -1.603 -4.781 1.00 0.00 S HETATM 13 C11 UNL 1 6.740 -2.174 -3.718 1.00 0.00 C HETATM 14 C12 UNL 1 7.083 -3.323 -2.797 1.00 0.00 C HETATM 15 N1 UNL 1 5.891 -3.733 -2.112 1.00 0.00 N HETATM 16 C13 UNL 1 5.047 -2.966 -1.281 1.00 0.00 C HETATM 17 O2 UNL 1 5.298 -1.768 -1.051 1.00 0.00 O HETATM 18 C14 UNL 1 3.829 -3.573 -0.664 1.00 0.00 C HETATM 19 C15 UNL 1 2.937 -2.519 -0.085 1.00 0.00 C HETATM 20 N2 UNL 1 2.519 -1.569 -1.110 1.00 0.00 N HETATM 21 C16 UNL 1 1.597 -0.509 -0.800 1.00 0.00 C HETATM 22 O3 UNL 1 1.150 -0.425 0.359 1.00 0.00 O HETATM 23 C17 UNL 1 1.227 0.434 -1.893 1.00 0.00 C HETATM 24 O4 UNL 1 2.175 0.313 -2.940 1.00 0.00 O HETATM 25 C18 UNL 1 -0.125 0.178 -2.489 1.00 0.00 C HETATM 26 C19 UNL 1 -0.250 -1.201 -3.085 1.00 0.00 C HETATM 27 C20 UNL 1 -0.224 1.145 -3.688 1.00 0.00 C HETATM 28 C21 UNL 1 -1.239 0.511 -1.518 1.00 0.00 C HETATM 29 O5 UNL 1 -2.463 0.265 -2.091 1.00 0.00 O HETATM 30 P1 UNL 1 -3.777 0.614 -1.159 1.00 0.00 P HETATM 31 O6 UNL 1 -4.881 -0.362 -1.567 1.00 0.00 O HETATM 32 O7 UNL 1 -4.286 2.212 -1.444 1.00 0.00 O HETATM 33 O8 UNL 1 -3.459 0.484 0.471 1.00 0.00 O HETATM 34 P2 UNL 1 -4.022 1.778 1.362 1.00 0.00 P HETATM 35 O9 UNL 1 -3.811 3.068 0.554 1.00 0.00 O HETATM 36 O10 UNL 1 -3.126 1.961 2.795 1.00 0.00 O HETATM 37 O11 UNL 1 -5.633 1.732 1.766 1.00 0.00 O HETATM 38 C22 UNL 1 -6.235 0.509 1.757 1.00 0.00 C HETATM 39 C23 UNL 1 -7.709 0.566 2.107 1.00 0.00 C HETATM 40 O12 UNL 1 -7.863 1.065 3.377 1.00 0.00 O HETATM 41 C24 UNL 1 -9.135 1.706 3.379 1.00 0.00 C HETATM 42 N3 UNL 1 -10.127 0.660 3.343 1.00 0.00 N HETATM 43 C25 UNL 1 -9.935 -0.644 3.717 1.00 0.00 C HETATM 44 N4 UNL 1 -11.065 -1.338 3.562 1.00 0.00 N HETATM 45 C26 UNL 1 -12.011 -0.533 3.096 1.00 0.00 C HETATM 46 C27 UNL 1 -13.348 -0.768 2.773 1.00 0.00 C HETATM 47 N5 UNL 1 -13.924 -2.056 2.925 1.00 0.00 N HETATM 48 N6 UNL 1 -14.044 0.289 2.319 1.00 0.00 N HETATM 49 C28 UNL 1 -13.461 1.504 2.189 1.00 0.00 C HETATM 50 N7 UNL 1 -12.178 1.720 2.501 1.00 0.00 N HETATM 51 C29 UNL 1 -11.415 0.716 2.961 1.00 0.00 C HETATM 52 C30 UNL 1 -9.005 2.525 2.141 1.00 0.00 C HETATM 53 O13 UNL 1 -10.142 3.102 1.657 1.00 0.00 O HETATM 54 C31 UNL 1 -8.451 1.489 1.161 1.00 0.00 C HETATM 55 O14 UNL 1 -9.540 0.892 0.540 1.00 0.00 O HETATM 56 P3 UNL 1 -9.524 1.161 -1.132 1.00 0.00 P HETATM 57 O15 UNL 1 -8.391 0.421 -1.810 1.00 0.00 O HETATM 58 O16 UNL 1 -10.960 0.535 -1.763 1.00 0.00 O HETATM 59 O17 UNL 1 -9.388 2.792 -1.506 1.00 0.00 O HETATM 60 H1 UNL 1 11.905 0.486 6.018 1.00 0.00 H HETATM 61 H2 UNL 1 12.985 1.743 5.211 1.00 0.00 H HETATM 62 H3 UNL 1 13.502 -0.032 5.359 1.00 0.00 H HETATM 63 H4 UNL 1 11.967 -0.643 3.601 1.00 0.00 H HETATM 64 H5 UNL 1 11.835 2.412 3.367 1.00 0.00 H HETATM 65 H6 UNL 1 11.064 -0.002 1.586 1.00 0.00 H HETATM 66 H7 UNL 1 10.107 1.519 1.655 1.00 0.00 H HETATM 67 H8 UNL 1 13.039 1.212 0.695 1.00 0.00 H HETATM 68 H9 UNL 1 12.190 2.795 0.853 1.00 0.00 H HETATM 69 H10 UNL 1 10.513 1.986 -0.853 1.00 0.00 H HETATM 70 H11 UNL 1 12.183 1.957 -1.474 1.00 0.00 H HETATM 71 H12 UNL 1 12.403 -0.442 -0.927 1.00 0.00 H HETATM 72 H13 UNL 1 10.735 -0.522 -0.319 1.00 0.00 H HETATM 73 H14 UNL 1 11.536 0.211 -3.267 1.00 0.00 H HETATM 74 H15 UNL 1 9.133 -1.134 -1.975 1.00 0.00 H HETATM 75 H16 UNL 1 6.319 -1.368 -3.041 1.00 0.00 H HETATM 76 H17 UNL 1 5.872 -2.546 -4.347 1.00 0.00 H HETATM 77 H18 UNL 1 7.515 -4.184 -3.394 1.00 0.00 H HETATM 78 H19 UNL 1 7.890 -3.081 -2.073 1.00 0.00 H HETATM 79 H20 UNL 1 5.631 -4.773 -2.276 1.00 0.00 H HETATM 80 H21 UNL 1 4.133 -4.293 0.127 1.00 0.00 H HETATM 81 H22 UNL 1 3.229 -4.145 -1.409 1.00 0.00 H HETATM 82 H23 UNL 1 2.112 -2.928 0.498 1.00 0.00 H HETATM 83 H24 UNL 1 3.569 -1.908 0.619 1.00 0.00 H HETATM 84 H25 UNL 1 2.908 -1.693 -2.062 1.00 0.00 H HETATM 85 H26 UNL 1 1.298 1.468 -1.522 1.00 0.00 H HETATM 86 H27 UNL 1 1.960 -0.511 -3.445 1.00 0.00 H HETATM 87 H28 UNL 1 -1.281 -1.595 -3.097 1.00 0.00 H HETATM 88 H29 UNL 1 0.131 -1.261 -4.135 1.00 0.00 H HETATM 89 H30 UNL 1 0.326 -1.921 -2.431 1.00 0.00 H HETATM 90 H31 UNL 1 0.633 0.967 -4.370 1.00 0.00 H HETATM 91 H32 UNL 1 -0.137 2.167 -3.296 1.00 0.00 H HETATM 92 H33 UNL 1 -1.144 0.954 -4.279 1.00 0.00 H HETATM 93 H34 UNL 1 -1.122 -0.006 -0.550 1.00 0.00 H HETATM 94 H35 UNL 1 -1.185 1.623 -1.361 1.00 0.00 H HETATM 95 H36 UNL 1 -4.681 2.252 -2.357 1.00 0.00 H HETATM 96 H37 UNL 1 -3.615 1.490 3.517 1.00 0.00 H HETATM 97 H38 UNL 1 -5.783 -0.178 2.534 1.00 0.00 H HETATM 98 H39 UNL 1 -6.056 -0.002 0.801 1.00 0.00 H HETATM 99 H40 UNL 1 -8.127 -0.444 1.937 1.00 0.00 H HETATM 100 H41 UNL 1 -9.185 2.311 4.319 1.00 0.00 H HETATM 101 H42 UNL 1 -8.967 -1.021 4.088 1.00 0.00 H HETATM 102 H43 UNL 1 -14.788 -2.279 2.393 1.00 0.00 H HETATM 103 H44 UNL 1 -13.536 -2.800 3.541 1.00 0.00 H HETATM 104 H45 UNL 1 -14.049 2.344 1.814 1.00 0.00 H HETATM 105 H46 UNL 1 -8.211 3.290 2.348 1.00 0.00 H HETATM 106 H47 UNL 1 -10.021 4.022 1.293 1.00 0.00 H HETATM 107 H48 UNL 1 -7.759 2.001 0.461 1.00 0.00 H HETATM 108 H49 UNL 1 -10.895 0.543 -2.751 1.00 0.00 H HETATM 109 H50 UNL 1 -9.341 2.875 -2.485 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 3 63 CONECT 3 4 64 CONECT 4 5 65 66 CONECT 5 6 67 68 CONECT 6 7 69 70 CONECT 7 8 71 72 CONECT 8 9 9 73 CONECT 9 10 74 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 75 76 CONECT 14 15 77 78 CONECT 15 16 79 CONECT 16 17 17 18 CONECT 18 19 80 81 CONECT 19 20 82 83 CONECT 20 21 84 CONECT 21 22 22 23 CONECT 23 24 25 85 CONECT 24 86 CONECT 25 26 27 28 CONECT 26 87 88 89 CONECT 27 90 91 92 CONECT 28 29 93 94 CONECT 29 30 CONECT 30 31 31 32 33 CONECT 32 95 CONECT 33 34 CONECT 34 35 35 36 37 CONECT 36 96 CONECT 37 38 CONECT 38 39 97 98 CONECT 39 40 54 99 CONECT 40 41 CONECT 41 42 52 100 CONECT 42 43 51 CONECT 43 44 44 101 CONECT 44 45 CONECT 45 46 46 51 CONECT 46 47 48 CONECT 47 102 103 CONECT 48 49 49 CONECT 49 50 104 CONECT 50 51 51 CONECT 52 53 54 105 CONECT 53 106 CONECT 54 55 107 CONECT 55 56 CONECT 56 57 57 58 59 CONECT 58 108 CONECT 59 109 END