COMPND HMDB0249215 HETATM 1 C1 UNL 1 0.395 -3.347 -2.028 1.00 0.00 C HETATM 2 N1 UNL 1 0.172 -2.302 -1.005 1.00 0.00 N HETATM 3 C2 UNL 1 1.157 -1.734 -0.302 1.00 0.00 C HETATM 4 C3 UNL 1 0.547 -0.812 0.544 1.00 0.00 C HETATM 5 C4 UNL 1 -0.790 -0.849 0.327 1.00 0.00 C HETATM 6 C5 UNL 1 -1.004 -1.792 -0.649 1.00 0.00 C HETATM 7 C6 UNL 1 -2.353 -2.143 -1.187 1.00 0.00 C HETATM 8 O1 UNL 1 -2.650 -3.459 -0.689 1.00 0.00 O HETATM 9 C7 UNL 1 -3.356 -3.349 0.482 1.00 0.00 C HETATM 10 C8 UNL 1 -3.691 -4.179 1.567 1.00 0.00 C HETATM 11 O2 UNL 1 -3.241 -5.483 1.552 1.00 0.00 O HETATM 12 C9 UNL 1 -4.452 -3.679 2.611 1.00 0.00 C HETATM 13 C10 UNL 1 -4.898 -2.356 2.609 1.00 0.00 C HETATM 14 C11 UNL 1 -4.564 -1.567 1.550 1.00 0.00 C HETATM 15 C12 UNL 1 -3.825 -2.097 0.560 1.00 0.00 C HETATM 16 C13 UNL 1 -3.429 -1.284 -0.631 1.00 0.00 C HETATM 17 C14 UNL 1 -4.618 -1.120 -1.496 1.00 0.00 C HETATM 18 C15 UNL 1 -5.034 0.304 -1.735 1.00 0.00 C HETATM 19 N2 UNL 1 -5.165 1.070 -0.530 1.00 0.00 N HETATM 20 C16 UNL 1 -4.938 2.460 -0.851 1.00 0.00 C HETATM 21 C17 UNL 1 -6.047 3.030 -1.710 1.00 0.00 C HETATM 22 C18 UNL 1 -7.433 3.055 -1.235 1.00 0.00 C HETATM 23 C19 UNL 1 -6.630 4.310 -1.179 1.00 0.00 C HETATM 24 C20 UNL 1 -4.237 0.688 0.503 1.00 0.00 C HETATM 25 C21 UNL 1 -4.975 -0.146 1.496 1.00 0.00 C HETATM 26 C22 UNL 1 -2.994 0.053 -0.084 1.00 0.00 C HETATM 27 O3 UNL 1 -2.524 0.854 -1.106 1.00 0.00 O HETATM 28 C23 UNL 1 -1.925 -0.074 0.951 1.00 0.00 C HETATM 29 C24 UNL 1 1.404 0.016 1.486 1.00 0.00 C HETATM 30 C25 UNL 1 2.535 0.415 0.649 1.00 0.00 C HETATM 31 O4 UNL 1 1.860 0.920 -0.525 1.00 0.00 O HETATM 32 C26 UNL 1 3.549 1.417 1.101 1.00 0.00 C HETATM 33 C27 UNL 1 4.139 2.091 -0.115 1.00 0.00 C HETATM 34 C28 UNL 1 4.222 1.166 -1.231 1.00 0.00 C HETATM 35 C29 UNL 1 4.656 1.576 -2.497 1.00 0.00 C HETATM 36 C30 UNL 1 4.617 0.667 -3.557 1.00 0.00 C HETATM 37 C31 UNL 1 4.151 -0.651 -3.390 1.00 0.00 C HETATM 38 O5 UNL 1 4.118 -1.540 -4.450 1.00 0.00 O HETATM 39 C32 UNL 1 3.723 -1.047 -2.131 1.00 0.00 C HETATM 40 C33 UNL 1 3.798 -0.119 -1.168 1.00 0.00 C HETATM 41 C34 UNL 1 3.351 -0.747 0.123 1.00 0.00 C HETATM 42 C35 UNL 1 4.466 -1.189 1.002 1.00 0.00 C HETATM 43 C36 UNL 1 4.544 -0.430 2.317 1.00 0.00 C HETATM 44 N3 UNL 1 4.562 0.929 1.979 1.00 0.00 N HETATM 45 C37 UNL 1 5.191 1.832 2.855 1.00 0.00 C HETATM 46 C38 UNL 1 6.679 1.702 2.983 1.00 0.00 C HETATM 47 C39 UNL 1 7.596 1.856 1.806 1.00 0.00 C HETATM 48 C40 UNL 1 7.454 2.990 2.719 1.00 0.00 C HETATM 49 C41 UNL 1 2.599 -1.946 -0.312 1.00 0.00 C HETATM 50 O6 UNL 1 3.194 -2.230 -1.588 1.00 0.00 O HETATM 51 H1 UNL 1 -0.471 -4.053 -2.034 1.00 0.00 H HETATM 52 H2 UNL 1 0.529 -2.917 -3.022 1.00 0.00 H HETATM 53 H3 UNL 1 1.279 -3.950 -1.749 1.00 0.00 H HETATM 54 H4 UNL 1 -2.400 -2.173 -2.275 1.00 0.00 H HETATM 55 H5 UNL 1 -2.696 -5.843 0.808 1.00 0.00 H HETATM 56 H6 UNL 1 -4.702 -4.337 3.444 1.00 0.00 H HETATM 57 H7 UNL 1 -5.487 -2.025 3.450 1.00 0.00 H HETATM 58 H8 UNL 1 -5.519 -1.696 -1.135 1.00 0.00 H HETATM 59 H9 UNL 1 -4.393 -1.567 -2.503 1.00 0.00 H HETATM 60 H10 UNL 1 -4.400 0.805 -2.496 1.00 0.00 H HETATM 61 H11 UNL 1 -6.059 0.262 -2.197 1.00 0.00 H HETATM 62 H12 UNL 1 -4.877 2.991 0.144 1.00 0.00 H HETATM 63 H13 UNL 1 -3.972 2.652 -1.331 1.00 0.00 H HETATM 64 H14 UNL 1 -5.843 3.020 -2.794 1.00 0.00 H HETATM 65 H15 UNL 1 -7.735 2.606 -0.273 1.00 0.00 H HETATM 66 H16 UNL 1 -8.231 3.049 -1.988 1.00 0.00 H HETATM 67 H17 UNL 1 -6.810 5.142 -1.891 1.00 0.00 H HETATM 68 H18 UNL 1 -6.350 4.660 -0.164 1.00 0.00 H HETATM 69 H19 UNL 1 -3.872 1.603 1.059 1.00 0.00 H HETATM 70 H20 UNL 1 -6.085 -0.165 1.293 1.00 0.00 H HETATM 71 H21 UNL 1 -4.903 0.250 2.547 1.00 0.00 H HETATM 72 H22 UNL 1 -1.572 0.627 -1.250 1.00 0.00 H HETATM 73 H23 UNL 1 -2.247 -0.559 1.892 1.00 0.00 H HETATM 74 H24 UNL 1 -1.530 0.955 1.143 1.00 0.00 H HETATM 75 H25 UNL 1 1.545 -0.608 2.351 1.00 0.00 H HETATM 76 H26 UNL 1 0.845 0.918 1.803 1.00 0.00 H HETATM 77 H27 UNL 1 1.116 1.512 -0.226 1.00 0.00 H HETATM 78 H28 UNL 1 2.988 2.247 1.661 1.00 0.00 H HETATM 79 H29 UNL 1 3.369 2.873 -0.426 1.00 0.00 H HETATM 80 H30 UNL 1 5.032 2.685 0.091 1.00 0.00 H HETATM 81 H31 UNL 1 5.017 2.555 -2.693 1.00 0.00 H HETATM 82 H32 UNL 1 4.959 0.992 -4.548 1.00 0.00 H HETATM 83 H33 UNL 1 3.786 -2.466 -4.312 1.00 0.00 H HETATM 84 H34 UNL 1 5.438 -0.972 0.479 1.00 0.00 H HETATM 85 H35 UNL 1 4.468 -2.293 1.173 1.00 0.00 H HETATM 86 H36 UNL 1 3.799 -0.764 3.066 1.00 0.00 H HETATM 87 H37 UNL 1 5.527 -0.659 2.832 1.00 0.00 H HETATM 88 H38 UNL 1 4.964 2.877 2.698 1.00 0.00 H HETATM 89 H39 UNL 1 4.793 1.608 3.895 1.00 0.00 H HETATM 90 H40 UNL 1 7.121 1.127 3.822 1.00 0.00 H HETATM 91 H41 UNL 1 8.553 1.258 1.814 1.00 0.00 H HETATM 92 H42 UNL 1 7.102 1.765 0.822 1.00 0.00 H HETATM 93 H43 UNL 1 8.297 3.264 3.371 1.00 0.00 H HETATM 94 H44 UNL 1 6.899 3.866 2.329 1.00 0.00 H HETATM 95 H45 UNL 1 2.819 -2.849 0.306 1.00 0.00 H CONECT 1 2 51 52 53 CONECT 2 3 6 CONECT 3 4 4 49 CONECT 4 5 29 CONECT 5 6 6 28 CONECT 6 7 CONECT 7 8 16 54 CONECT 8 9 CONECT 9 10 10 15 CONECT 10 11 12 CONECT 11 55 CONECT 12 13 13 56 CONECT 13 14 57 CONECT 14 15 15 25 CONECT 15 16 CONECT 16 17 26 CONECT 17 18 58 59 CONECT 18 19 60 61 CONECT 19 20 24 CONECT 20 21 62 63 CONECT 21 22 23 64 CONECT 22 23 65 66 CONECT 23 67 68 CONECT 24 25 26 69 CONECT 25 70 71 CONECT 26 27 28 CONECT 27 72 CONECT 28 73 74 CONECT 29 30 75 76 CONECT 30 31 32 41 CONECT 31 77 CONECT 32 33 44 78 CONECT 33 34 79 80 CONECT 34 35 35 40 CONECT 35 36 81 CONECT 36 37 37 82 CONECT 37 38 39 CONECT 38 83 CONECT 39 40 40 50 CONECT 40 41 CONECT 41 42 49 CONECT 42 43 84 85 CONECT 43 44 86 87 CONECT 44 45 CONECT 45 46 88 89 CONECT 46 47 48 90 CONECT 47 48 91 92 CONECT 48 93 94 CONECT 49 50 95 END