COMPND HMDB0000054 HETATM 1 C1 UNL 1 -9.381 3.399 -0.124 1.00 0.00 C HETATM 2 C2 UNL 1 -8.393 2.718 0.011 1.00 0.00 C HETATM 3 C3 UNL 1 -7.236 1.922 0.168 1.00 0.00 C HETATM 4 C4 UNL 1 -6.355 1.895 -0.888 1.00 0.00 C HETATM 5 C5 UNL 1 -6.513 2.625 -2.170 1.00 0.00 C HETATM 6 C6 UNL 1 -5.222 1.021 -0.534 1.00 0.00 C HETATM 7 C7 UNL 1 -4.254 0.706 -1.350 1.00 0.00 C HETATM 8 C8 UNL 1 -3.141 -0.163 -1.018 1.00 0.00 C HETATM 9 N1 UNL 1 -1.859 0.108 -1.387 1.00 0.00 N HETATM 10 C9 UNL 1 -1.035 -0.961 -1.050 1.00 0.00 C HETATM 11 C10 UNL 1 0.330 -0.999 -1.512 1.00 0.00 C HETATM 12 C11 UNL 1 1.586 -0.897 -0.843 1.00 0.00 C HETATM 13 N2 UNL 1 2.319 0.294 -0.918 1.00 0.00 N HETATM 14 C12 UNL 1 3.508 0.153 -0.342 1.00 0.00 C HETATM 15 C13 UNL 1 4.665 1.032 -0.299 1.00 0.00 C HETATM 16 C14 UNL 1 4.750 2.274 0.005 1.00 0.00 C HETATM 17 N3 UNL 1 3.602 3.060 0.395 1.00 0.00 N HETATM 18 C15 UNL 1 4.030 4.393 0.625 1.00 0.00 C HETATM 19 O1 UNL 1 3.333 5.393 0.980 1.00 0.00 O HETATM 20 C16 UNL 1 5.451 4.427 0.377 1.00 0.00 C HETATM 21 C17 UNL 1 6.312 5.654 0.511 1.00 0.00 C HETATM 22 C18 UNL 1 5.882 3.180 0.011 1.00 0.00 C HETATM 23 C19 UNL 1 7.250 2.929 -0.321 1.00 0.00 C HETATM 24 C20 UNL 1 7.875 1.870 -0.668 1.00 0.00 C HETATM 25 C21 UNL 1 3.556 -1.126 0.124 1.00 0.00 C HETATM 26 C22 UNL 1 4.708 -1.727 0.862 1.00 0.00 C HETATM 27 C23 UNL 1 2.372 -1.815 -0.175 1.00 0.00 C HETATM 28 C24 UNL 1 2.232 -3.266 0.084 1.00 0.00 C HETATM 29 C25 UNL 1 2.780 -4.069 -1.095 1.00 0.00 C HETATM 30 C26 UNL 1 2.634 -5.512 -0.862 1.00 0.00 C HETATM 31 O2 UNL 1 1.576 -6.099 -1.025 1.00 0.00 O HETATM 32 O3 UNL 1 3.767 -6.230 -0.437 1.00 0.00 O HETATM 33 C27 UNL 1 -1.854 -1.870 -0.455 1.00 0.00 C HETATM 34 C28 UNL 1 -1.483 -3.153 0.153 1.00 0.00 C HETATM 35 C29 UNL 1 -0.968 -2.951 1.554 1.00 0.00 C HETATM 36 C30 UNL 1 -2.008 -2.404 2.452 1.00 0.00 C HETATM 37 O4 UNL 1 -2.831 -3.180 3.052 1.00 0.00 O HETATM 38 O5 UNL 1 -2.138 -1.054 2.673 1.00 0.00 O HETATM 39 C31 UNL 1 -3.175 -1.393 -0.433 1.00 0.00 C HETATM 40 C32 UNL 1 -4.325 -2.231 0.002 1.00 0.00 C HETATM 41 N4 UNL 1 -5.437 0.539 0.771 1.00 0.00 N HETATM 42 C33 UNL 1 -6.678 1.088 1.202 1.00 0.00 C HETATM 43 O6 UNL 1 -7.175 0.843 2.356 1.00 0.00 O HETATM 44 H1 UNL 1 -10.217 3.918 -0.149 1.00 0.00 H HETATM 45 H2 UNL 1 -9.005 3.972 -1.301 1.00 0.00 H HETATM 46 H3 UNL 1 -8.990 2.204 1.175 1.00 0.00 H HETATM 47 H4 UNL 1 -6.785 3.698 -1.968 1.00 0.00 H HETATM 48 H5 UNL 1 -5.508 2.710 -2.690 1.00 0.00 H HETATM 49 H6 UNL 1 -7.189 2.129 -2.887 1.00 0.00 H HETATM 50 H7 UNL 1 -4.298 1.136 -2.383 1.00 0.00 H HETATM 51 H8 UNL 1 -1.580 0.992 -1.841 1.00 0.00 H HETATM 52 H9 UNL 1 0.413 -2.049 -2.135 1.00 0.00 H HETATM 53 H10 UNL 1 0.375 -0.352 -2.510 1.00 0.00 H HETATM 54 H11 UNL 1 1.987 1.176 -1.350 1.00 0.00 H HETATM 55 H12 UNL 1 5.623 0.551 -0.586 1.00 0.00 H HETATM 56 H13 UNL 1 2.639 2.699 0.495 1.00 0.00 H HETATM 57 H14 UNL 1 6.971 5.777 -0.364 1.00 0.00 H HETATM 58 H15 UNL 1 6.918 5.552 1.445 1.00 0.00 H HETATM 59 H16 UNL 1 5.696 6.555 0.631 1.00 0.00 H HETATM 60 H17 UNL 1 7.953 3.826 -0.283 1.00 0.00 H HETATM 61 H18 UNL 1 7.539 0.898 -0.801 1.00 0.00 H HETATM 62 H19 UNL 1 8.977 1.958 -0.888 1.00 0.00 H HETATM 63 H20 UNL 1 5.434 -0.941 1.116 1.00 0.00 H HETATM 64 H21 UNL 1 4.378 -2.186 1.847 1.00 0.00 H HETATM 65 H22 UNL 1 5.261 -2.500 0.276 1.00 0.00 H HETATM 66 H23 UNL 1 2.944 -3.519 0.943 1.00 0.00 H HETATM 67 H24 UNL 1 1.290 -3.644 0.386 1.00 0.00 H HETATM 68 H25 UNL 1 2.277 -3.780 -2.008 1.00 0.00 H HETATM 69 H26 UNL 1 3.890 -3.873 -1.152 1.00 0.00 H HETATM 70 H27 UNL 1 4.661 -5.724 -0.302 1.00 0.00 H HETATM 71 H28 UNL 1 -2.387 -3.823 0.279 1.00 0.00 H HETATM 72 H29 UNL 1 -0.790 -3.739 -0.468 1.00 0.00 H HETATM 73 H30 UNL 1 -0.085 -2.252 1.604 1.00 0.00 H HETATM 74 H31 UNL 1 -0.684 -3.937 1.968 1.00 0.00 H HETATM 75 H32 UNL 1 -2.020 -0.302 2.034 1.00 0.00 H HETATM 76 H33 UNL 1 -4.207 -3.301 -0.396 1.00 0.00 H HETATM 77 H34 UNL 1 -4.500 -2.322 1.060 1.00 0.00 H HETATM 78 H35 UNL 1 -5.220 -1.880 -0.589 1.00 0.00 H HETATM 79 H36 UNL 1 -4.815 -0.053 1.351 1.00 0.00 H CONECT 1 2 2 44 45 CONECT 2 3 46 CONECT 3 4 4 42 CONECT 4 5 6 CONECT 5 47 48 49 CONECT 6 7 7 41 CONECT 7 8 50 CONECT 8 9 39 39 CONECT 9 10 51 CONECT 10 11 33 33 CONECT 11 12 52 53 CONECT 12 13 27 27 CONECT 13 14 54 CONECT 14 15 25 25 CONECT 15 16 16 55 CONECT 16 17 22 CONECT 17 18 56 CONECT 18 19 19 20 CONECT 20 21 22 22 CONECT 21 57 58 59 CONECT 22 23 CONECT 23 24 24 60 CONECT 24 61 62 CONECT 25 26 27 CONECT 26 63 64 65 CONECT 27 28 CONECT 28 29 66 67 CONECT 29 30 68 69 CONECT 30 31 31 32 CONECT 32 70 CONECT 33 34 39 CONECT 34 35 71 72 CONECT 35 36 73 74 CONECT 36 37 37 38 CONECT 38 75 CONECT 39 40 CONECT 40 76 77 78 CONECT 41 42 79 CONECT 42 43 43 END