COMPND HMDB0254805 HETATM 1 O1 UNL 1 8.421 2.685 0.130 1.00 0.00 O HETATM 2 C1 UNL 1 8.130 1.715 -0.614 1.00 0.00 C HETATM 3 O2 UNL 1 9.038 1.215 -1.529 1.00 0.00 O HETATM 4 C2 UNL 1 6.815 1.105 -0.515 1.00 0.00 C HETATM 5 C3 UNL 1 6.460 0.040 -1.314 1.00 0.00 C HETATM 6 C4 UNL 1 5.231 -0.547 -1.236 1.00 0.00 C HETATM 7 C5 UNL 1 4.249 -0.106 -0.339 1.00 0.00 C HETATM 8 N1 UNL 1 3.022 -0.805 -0.333 1.00 0.00 N HETATM 9 C6 UNL 1 1.853 -0.292 0.218 1.00 0.00 C HETATM 10 N2 UNL 1 1.779 0.911 0.782 1.00 0.00 N HETATM 11 C7 UNL 1 0.679 1.449 1.326 1.00 0.00 C HETATM 12 C8 UNL 1 -0.468 0.707 1.306 1.00 0.00 C HETATM 13 C9 UNL 1 -0.380 -0.557 0.710 1.00 0.00 C HETATM 14 N3 UNL 1 0.723 -1.073 0.175 1.00 0.00 N HETATM 15 C10 UNL 1 -1.544 -1.470 0.644 1.00 0.00 C HETATM 16 C11 UNL 1 -1.130 -2.774 0.735 1.00 0.00 C HETATM 17 C12 UNL 1 -2.145 -3.721 0.818 1.00 0.00 C HETATM 18 C13 UNL 1 -3.494 -3.373 0.811 1.00 0.00 C HETATM 19 CL1 UNL 1 -4.728 -4.617 0.913 1.00 0.00 CL HETATM 20 C14 UNL 1 -3.874 -2.066 0.718 1.00 0.00 C HETATM 21 C15 UNL 1 -2.873 -1.102 0.629 1.00 0.00 C HETATM 22 C16 UNL 1 -3.387 0.239 0.492 1.00 0.00 C HETATM 23 C17 UNL 1 -4.586 0.430 -0.266 1.00 0.00 C HETATM 24 C18 UNL 1 -5.204 1.681 -0.092 1.00 0.00 C HETATM 25 F1 UNL 1 -4.732 2.552 0.867 1.00 0.00 F HETATM 26 C19 UNL 1 -6.268 2.036 -0.869 1.00 0.00 C HETATM 27 C20 UNL 1 -6.769 1.184 -1.844 1.00 0.00 C HETATM 28 C21 UNL 1 -6.148 -0.029 -1.995 1.00 0.00 C HETATM 29 C22 UNL 1 -5.073 -0.396 -1.219 1.00 0.00 C HETATM 30 F2 UNL 1 -4.483 -1.582 -1.602 1.00 0.00 F HETATM 31 N4 UNL 1 -2.842 1.270 1.080 1.00 0.00 N HETATM 32 C23 UNL 1 -1.662 1.363 1.954 1.00 0.00 C HETATM 33 C24 UNL 1 4.588 0.949 0.460 1.00 0.00 C HETATM 34 C25 UNL 1 5.854 1.541 0.368 1.00 0.00 C HETATM 35 H1 UNL 1 10.028 1.115 -1.353 1.00 0.00 H HETATM 36 H2 UNL 1 7.224 -0.308 -2.016 1.00 0.00 H HETATM 37 H3 UNL 1 4.994 -1.386 -1.888 1.00 0.00 H HETATM 38 H4 UNL 1 3.010 -1.788 -0.779 1.00 0.00 H HETATM 39 H5 UNL 1 0.697 2.422 1.760 1.00 0.00 H HETATM 40 H6 UNL 1 -0.086 -2.979 0.733 1.00 0.00 H HETATM 41 H7 UNL 1 -1.867 -4.755 0.889 1.00 0.00 H HETATM 42 H8 UNL 1 -4.908 -1.703 0.760 1.00 0.00 H HETATM 43 H9 UNL 1 -6.741 3.004 -0.729 1.00 0.00 H HETATM 44 H10 UNL 1 -7.619 1.499 -2.443 1.00 0.00 H HETATM 45 H11 UNL 1 -6.556 -0.684 -2.766 1.00 0.00 H HETATM 46 H12 UNL 1 -1.388 2.423 2.032 1.00 0.00 H HETATM 47 H13 UNL 1 -1.852 0.865 2.921 1.00 0.00 H HETATM 48 H14 UNL 1 3.899 1.333 1.176 1.00 0.00 H HETATM 49 H15 UNL 1 6.112 2.382 1.010 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 3 35 CONECT 4 5 5 34 CONECT 5 6 36 CONECT 6 7 7 37 CONECT 7 8 33 CONECT 8 9 38 CONECT 9 10 10 14 CONECT 10 11 CONECT 11 12 12 39 CONECT 12 13 32 CONECT 13 14 14 15 CONECT 15 16 16 21 CONECT 16 17 40 CONECT 17 18 18 41 CONECT 18 19 20 CONECT 20 21 21 42 CONECT 21 22 CONECT 22 23 31 31 CONECT 23 24 24 29 CONECT 24 25 26 CONECT 26 27 27 43 CONECT 27 28 44 CONECT 28 29 29 45 CONECT 29 30 CONECT 31 32 CONECT 32 46 47 CONECT 33 34 34 48 CONECT 34 49 END