COMPND HMDB0260206 HETATM 1 C1 UNL 1 2.246 7.212 -1.799 1.00 0.00 C HETATM 2 O1 UNL 1 1.271 6.875 -0.861 1.00 0.00 O HETATM 3 C2 UNL 1 0.503 5.730 -0.911 1.00 0.00 C HETATM 4 C3 UNL 1 0.679 4.811 -1.961 1.00 0.00 C HETATM 5 C4 UNL 1 -0.078 3.671 -2.021 1.00 0.00 C HETATM 6 C5 UNL 1 -1.017 3.403 -1.067 1.00 0.00 C HETATM 7 C6 UNL 1 -1.827 2.141 -1.131 1.00 0.00 C HETATM 8 C7 UNL 1 -1.069 1.131 -0.315 1.00 0.00 C HETATM 9 N1 UNL 1 0.275 0.898 -0.804 1.00 0.00 N HETATM 10 C8 UNL 1 1.466 1.155 -0.073 1.00 0.00 C HETATM 11 O2 UNL 1 1.361 1.608 1.089 1.00 0.00 O HETATM 12 C9 UNL 1 2.769 0.869 -0.729 1.00 0.00 C HETATM 13 C10 UNL 1 2.908 1.817 -1.913 1.00 0.00 C HETATM 14 N2 UNL 1 3.908 1.100 0.113 1.00 0.00 N HETATM 15 C11 UNL 1 4.861 0.072 0.286 1.00 0.00 C HETATM 16 O3 UNL 1 4.669 -1.020 -0.311 1.00 0.00 O HETATM 17 C12 UNL 1 6.063 0.264 1.149 1.00 0.00 C HETATM 18 N3 UNL 1 6.881 -0.945 1.161 1.00 0.00 N HETATM 19 C13 UNL 1 8.013 -0.677 1.979 1.00 0.00 C HETATM 20 C14 UNL 1 8.903 -1.867 2.251 1.00 0.00 C HETATM 21 O4 UNL 1 8.147 -3.037 2.401 1.00 0.00 O HETATM 22 C15 UNL 1 6.839 -2.729 2.775 1.00 0.00 C HETATM 23 C16 UNL 1 6.157 -2.078 1.627 1.00 0.00 C HETATM 24 C17 UNL 1 -1.837 -0.133 -0.255 1.00 0.00 C HETATM 25 O5 UNL 1 -1.274 -1.260 -0.453 1.00 0.00 O HETATM 26 N4 UNL 1 -3.218 -0.113 0.022 1.00 0.00 N HETATM 27 C18 UNL 1 -3.948 -1.410 0.082 1.00 0.00 C HETATM 28 C19 UNL 1 -4.806 -1.318 1.316 1.00 0.00 C HETATM 29 C20 UNL 1 -5.610 -2.516 1.521 1.00 0.00 C HETATM 30 C21 UNL 1 -5.052 -3.594 2.182 1.00 0.00 C HETATM 31 C22 UNL 1 -5.773 -4.747 2.431 1.00 0.00 C HETATM 32 C23 UNL 1 -7.106 -4.873 2.023 1.00 0.00 C HETATM 33 C24 UNL 1 -7.642 -3.779 1.362 1.00 0.00 C HETATM 34 C25 UNL 1 -6.933 -2.628 1.110 1.00 0.00 C HETATM 35 C26 UNL 1 -4.710 -1.550 -1.152 1.00 0.00 C HETATM 36 O6 UNL 1 -4.916 -0.552 -1.852 1.00 0.00 O HETATM 37 C27 UNL 1 -5.273 -2.824 -1.664 1.00 0.00 C HETATM 38 C28 UNL 1 -6.488 -2.716 -2.566 1.00 0.00 C HETATM 39 C29 UNL 1 -4.281 -3.820 -2.113 1.00 0.00 C HETATM 40 O7 UNL 1 -5.107 -4.021 -1.027 1.00 0.00 O HETATM 41 C30 UNL 1 -1.217 4.269 -0.034 1.00 0.00 C HETATM 42 C31 UNL 1 -0.454 5.421 0.028 1.00 0.00 C HETATM 43 H1 UNL 1 2.979 7.885 -1.308 1.00 0.00 H HETATM 44 H2 UNL 1 2.844 6.316 -2.092 1.00 0.00 H HETATM 45 H3 UNL 1 1.814 7.667 -2.694 1.00 0.00 H HETATM 46 H4 UNL 1 1.414 4.997 -2.729 1.00 0.00 H HETATM 47 H5 UNL 1 0.102 2.992 -2.867 1.00 0.00 H HETATM 48 H6 UNL 1 -1.989 1.868 -2.167 1.00 0.00 H HETATM 49 H7 UNL 1 -2.823 2.311 -0.665 1.00 0.00 H HETATM 50 H8 UNL 1 -0.981 1.578 0.724 1.00 0.00 H HETATM 51 H9 UNL 1 0.346 0.512 -1.763 1.00 0.00 H HETATM 52 H10 UNL 1 2.800 -0.159 -1.137 1.00 0.00 H HETATM 53 H11 UNL 1 2.830 2.855 -1.560 1.00 0.00 H HETATM 54 H12 UNL 1 2.189 1.559 -2.727 1.00 0.00 H HETATM 55 H13 UNL 1 3.932 1.677 -2.327 1.00 0.00 H HETATM 56 H14 UNL 1 4.003 2.021 0.578 1.00 0.00 H HETATM 57 H15 UNL 1 5.813 0.607 2.169 1.00 0.00 H HETATM 58 H16 UNL 1 6.686 1.059 0.700 1.00 0.00 H HETATM 59 H17 UNL 1 8.627 0.122 1.470 1.00 0.00 H HETATM 60 H18 UNL 1 7.714 -0.256 2.957 1.00 0.00 H HETATM 61 H19 UNL 1 9.565 -1.659 3.108 1.00 0.00 H HETATM 62 H20 UNL 1 9.542 -2.014 1.359 1.00 0.00 H HETATM 63 H21 UNL 1 6.792 -2.147 3.716 1.00 0.00 H HETATM 64 H22 UNL 1 6.348 -3.703 2.961 1.00 0.00 H HETATM 65 H23 UNL 1 6.159 -2.820 0.772 1.00 0.00 H HETATM 66 H24 UNL 1 5.079 -1.866 1.816 1.00 0.00 H HETATM 67 H25 UNL 1 -3.762 0.744 0.184 1.00 0.00 H HETATM 68 H26 UNL 1 -3.157 -2.189 0.170 1.00 0.00 H HETATM 69 H27 UNL 1 -5.445 -0.403 1.279 1.00 0.00 H HETATM 70 H28 UNL 1 -4.146 -1.214 2.229 1.00 0.00 H HETATM 71 H29 UNL 1 -4.007 -3.529 2.520 1.00 0.00 H HETATM 72 H30 UNL 1 -5.353 -5.611 2.957 1.00 0.00 H HETATM 73 H31 UNL 1 -7.632 -5.776 2.231 1.00 0.00 H HETATM 74 H32 UNL 1 -8.691 -3.884 1.047 1.00 0.00 H HETATM 75 H33 UNL 1 -7.363 -1.789 0.602 1.00 0.00 H HETATM 76 H34 UNL 1 -6.979 -1.741 -2.494 1.00 0.00 H HETATM 77 H35 UNL 1 -6.141 -2.882 -3.624 1.00 0.00 H HETATM 78 H36 UNL 1 -7.217 -3.552 -2.394 1.00 0.00 H HETATM 79 H37 UNL 1 -4.451 -4.319 -3.080 1.00 0.00 H HETATM 80 H38 UNL 1 -3.193 -3.749 -1.855 1.00 0.00 H HETATM 81 H39 UNL 1 -1.947 4.111 0.759 1.00 0.00 H HETATM 82 H40 UNL 1 -0.587 6.143 0.850 1.00 0.00 H CONECT 1 2 43 44 45 CONECT 2 3 CONECT 3 4 4 42 CONECT 4 5 46 CONECT 5 6 6 47 CONECT 6 7 41 CONECT 7 8 48 49 CONECT 8 9 24 50 CONECT 9 10 51 CONECT 10 11 11 12 CONECT 12 13 14 52 CONECT 13 53 54 55 CONECT 14 15 56 CONECT 15 16 16 17 CONECT 17 18 57 58 CONECT 18 19 23 CONECT 19 20 59 60 CONECT 20 21 61 62 CONECT 21 22 CONECT 22 23 63 64 CONECT 23 65 66 CONECT 24 25 25 26 CONECT 26 27 67 CONECT 27 28 35 68 CONECT 28 29 69 70 CONECT 29 30 30 34 CONECT 30 31 71 CONECT 31 32 32 72 CONECT 32 33 73 CONECT 33 34 34 74 CONECT 34 75 CONECT 35 36 36 37 CONECT 37 38 39 40 CONECT 38 76 77 78 CONECT 39 40 79 80 CONECT 41 42 42 81 CONECT 42 82 END