COMPND HMDB0040917 HETATM 1 C1 UNL 1 6.975 -0.142 2.059 1.00 0.00 C HETATM 2 C2 UNL 1 6.624 0.961 1.507 1.00 0.00 C HETATM 3 C3 UNL 1 6.173 1.012 0.119 1.00 0.00 C HETATM 4 C4 UNL 1 5.801 2.115 -0.494 1.00 0.00 C HETATM 5 C5 UNL 1 5.796 3.479 0.160 1.00 0.00 C HETATM 6 C6 UNL 1 5.422 1.830 -1.867 1.00 0.00 C HETATM 7 C7 UNL 1 4.006 2.073 -2.220 1.00 0.00 C HETATM 8 C8 UNL 1 2.963 1.276 -1.570 1.00 0.00 C HETATM 9 N1 UNL 1 2.283 0.315 -2.220 1.00 0.00 N HETATM 10 C9 UNL 1 1.345 -0.278 -1.453 1.00 0.00 C HETATM 11 C10 UNL 1 0.479 -1.352 -1.938 1.00 0.00 C HETATM 12 C11 UNL 1 -0.976 -1.088 -1.696 1.00 0.00 C HETATM 13 N2 UNL 1 -1.849 -0.108 -1.706 1.00 0.00 N HETATM 14 C12 UNL 1 -3.104 -0.582 -1.357 1.00 0.00 C HETATM 15 C13 UNL 1 -4.258 0.324 -1.245 1.00 0.00 C HETATM 16 C14 UNL 1 -4.551 0.834 0.100 1.00 0.00 C HETATM 17 N3 UNL 1 -3.900 1.942 0.614 1.00 0.00 N HETATM 18 C15 UNL 1 -4.294 2.148 1.889 1.00 0.00 C HETATM 19 C16 UNL 1 -3.774 3.247 2.693 1.00 0.00 C HETATM 20 O1 UNL 1 -4.117 3.458 3.869 1.00 0.00 O HETATM 21 C17 UNL 1 -5.204 1.188 2.231 1.00 0.00 C HETATM 22 C18 UNL 1 -5.908 1.020 3.521 1.00 0.00 C HETATM 23 C19 UNL 1 -5.350 0.379 1.098 1.00 0.00 C HETATM 24 C20 UNL 1 -6.307 -0.735 1.055 1.00 0.00 C HETATM 25 C21 UNL 1 -7.582 -0.359 0.317 1.00 0.00 C HETATM 26 O2 UNL 1 -8.408 -1.477 0.334 1.00 0.00 O HETATM 27 C22 UNL 1 -2.928 -1.913 -1.139 1.00 0.00 C HETATM 28 C23 UNL 1 -3.993 -2.898 -0.781 1.00 0.00 C HETATM 29 C24 UNL 1 -1.583 -2.272 -1.343 1.00 0.00 C HETATM 30 C25 UNL 1 -0.609 -3.355 -1.322 1.00 0.00 C HETATM 31 O3 UNL 1 -0.875 -4.546 -1.124 1.00 0.00 O HETATM 32 C26 UNL 1 0.752 -2.747 -1.585 1.00 0.00 C HETATM 33 C27 UNL 1 1.272 -3.542 -2.768 1.00 0.00 C HETATM 34 O4 UNL 1 1.362 -2.915 -3.855 1.00 0.00 O HETATM 35 O5 UNL 1 1.633 -4.852 -2.710 1.00 0.00 O HETATM 36 C28 UNL 1 1.397 0.323 -0.206 1.00 0.00 C HETATM 37 C29 UNL 1 0.578 0.028 0.962 1.00 0.00 C HETATM 38 C30 UNL 1 0.984 -1.192 1.758 1.00 0.00 C HETATM 39 C31 UNL 1 2.377 -1.091 2.256 1.00 0.00 C HETATM 40 O6 UNL 1 2.766 -0.356 3.192 1.00 0.00 O HETATM 41 O7 UNL 1 3.310 -1.916 1.584 1.00 0.00 O HETATM 42 C32 UNL 1 2.416 1.288 -0.316 1.00 0.00 C HETATM 43 C33 UNL 1 2.775 2.174 0.814 1.00 0.00 C HETATM 44 N4 UNL 1 5.698 0.410 -2.048 1.00 0.00 N HETATM 45 C34 UNL 1 6.129 -0.101 -0.798 1.00 0.00 C HETATM 46 O8 UNL 1 6.411 -1.327 -0.585 1.00 0.00 O HETATM 47 H1 UNL 1 7.306 -0.103 3.098 1.00 0.00 H HETATM 48 H2 UNL 1 6.933 -1.099 1.608 1.00 0.00 H HETATM 49 H3 UNL 1 6.649 1.920 2.062 1.00 0.00 H HETATM 50 H4 UNL 1 5.494 3.356 1.218 1.00 0.00 H HETATM 51 H5 UNL 1 6.817 3.890 0.037 1.00 0.00 H HETATM 52 H6 UNL 1 5.078 4.163 -0.334 1.00 0.00 H HETATM 53 H7 UNL 1 6.116 2.408 -2.569 1.00 0.00 H HETATM 54 H8 UNL 1 3.784 3.185 -2.051 1.00 0.00 H HETATM 55 H9 UNL 1 3.944 2.009 -3.342 1.00 0.00 H HETATM 56 H10 UNL 1 2.481 0.063 -3.237 1.00 0.00 H HETATM 57 H11 UNL 1 0.520 -1.325 -3.096 1.00 0.00 H HETATM 58 H12 UNL 1 -1.682 0.894 -1.932 1.00 0.00 H HETATM 59 H13 UNL 1 -5.186 -0.148 -1.714 1.00 0.00 H HETATM 60 H14 UNL 1 -4.099 1.208 -1.938 1.00 0.00 H HETATM 61 H15 UNL 1 -3.219 2.500 0.063 1.00 0.00 H HETATM 62 H16 UNL 1 -3.052 3.930 2.269 1.00 0.00 H HETATM 63 H17 UNL 1 -5.673 1.794 4.246 1.00 0.00 H HETATM 64 H18 UNL 1 -7.005 1.087 3.275 1.00 0.00 H HETATM 65 H19 UNL 1 -5.680 0.028 3.992 1.00 0.00 H HETATM 66 H20 UNL 1 -6.593 -0.991 2.113 1.00 0.00 H HETATM 67 H21 UNL 1 -5.952 -1.652 0.620 1.00 0.00 H HETATM 68 H22 UNL 1 -8.137 0.425 0.909 1.00 0.00 H HETATM 69 H23 UNL 1 -7.403 -0.060 -0.711 1.00 0.00 H HETATM 70 H24 UNL 1 -8.386 -1.881 -0.566 1.00 0.00 H HETATM 71 H25 UNL 1 -3.696 -3.892 -1.231 1.00 0.00 H HETATM 72 H26 UNL 1 -4.053 -3.060 0.301 1.00 0.00 H HETATM 73 H27 UNL 1 -4.946 -2.640 -1.276 1.00 0.00 H HETATM 74 H28 UNL 1 1.475 -2.957 -0.802 1.00 0.00 H HETATM 75 H29 UNL 1 1.272 -5.615 -3.263 1.00 0.00 H HETATM 76 H30 UNL 1 0.661 0.878 1.701 1.00 0.00 H HETATM 77 H31 UNL 1 -0.518 0.008 0.738 1.00 0.00 H HETATM 78 H32 UNL 1 0.331 -1.270 2.688 1.00 0.00 H HETATM 79 H33 UNL 1 0.806 -2.103 1.213 1.00 0.00 H HETATM 80 H34 UNL 1 3.269 -2.928 1.782 1.00 0.00 H HETATM 81 H35 UNL 1 1.917 2.344 1.514 1.00 0.00 H HETATM 82 H36 UNL 1 3.679 1.849 1.367 1.00 0.00 H HETATM 83 H37 UNL 1 3.004 3.209 0.418 1.00 0.00 H HETATM 84 H38 UNL 1 5.589 -0.103 -2.951 1.00 0.00 H CONECT 1 2 2 47 48 CONECT 2 3 49 CONECT 3 4 4 45 CONECT 4 5 6 CONECT 5 50 51 52 CONECT 6 7 44 53 CONECT 7 8 54 55 CONECT 8 9 42 42 CONECT 9 10 56 CONECT 10 11 36 36 CONECT 11 12 32 57 CONECT 12 13 29 29 CONECT 13 14 58 CONECT 14 15 27 27 CONECT 15 16 59 60 CONECT 16 17 23 23 CONECT 17 18 61 CONECT 18 19 21 21 CONECT 19 20 20 62 CONECT 21 22 23 CONECT 22 63 64 65 CONECT 23 24 CONECT 24 25 66 67 CONECT 25 26 68 69 CONECT 26 70 CONECT 27 28 29 CONECT 28 71 72 73 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 74 CONECT 33 34 34 35 CONECT 35 75 CONECT 36 37 42 CONECT 37 38 76 77 CONECT 38 39 78 79 CONECT 39 40 40 41 CONECT 41 80 CONECT 42 43 CONECT 43 81 82 83 CONECT 44 45 84 CONECT 45 46 46 END