COMPND HMDB0253861 HETATM 1 C1 UNL 1 -2.060 3.704 -0.239 1.00 0.00 C HETATM 2 C2 UNL 1 -0.756 3.815 0.431 1.00 0.00 C HETATM 3 C3 UNL 1 0.022 4.939 0.281 1.00 0.00 C HETATM 4 N1 UNL 1 1.201 5.085 0.862 1.00 0.00 N1+ HETATM 5 O1 UNL 1 1.994 6.191 0.730 1.00 0.00 O1- HETATM 6 C4 UNL 1 1.661 4.079 1.639 1.00 0.00 C HETATM 7 C5 UNL 1 0.930 2.925 1.831 1.00 0.00 C HETATM 8 C6 UNL 1 -0.298 2.793 1.215 1.00 0.00 C HETATM 9 C7 UNL 1 -1.050 1.526 1.455 1.00 0.00 C HETATM 10 C8 UNL 1 -1.004 0.626 0.255 1.00 0.00 C HETATM 11 C9 UNL 1 0.365 0.223 -0.144 1.00 0.00 C HETATM 12 C10 UNL 1 0.958 -0.931 0.314 1.00 0.00 C HETATM 13 C11 UNL 1 2.246 -1.317 -0.047 1.00 0.00 C HETATM 14 C12 UNL 1 2.988 -0.523 -0.905 1.00 0.00 C HETATM 15 C13 UNL 1 4.342 -0.974 -1.252 1.00 0.00 C HETATM 16 O2 UNL 1 4.252 -2.336 -1.620 1.00 0.00 O HETATM 17 C14 UNL 1 5.213 -0.902 -0.038 1.00 0.00 C HETATM 18 F1 UNL 1 5.316 0.364 0.491 1.00 0.00 F HETATM 19 F2 UNL 1 6.512 -1.311 -0.383 1.00 0.00 F HETATM 20 F3 UNL 1 4.777 -1.836 0.876 1.00 0.00 F HETATM 21 C15 UNL 1 4.977 -0.264 -2.412 1.00 0.00 C HETATM 22 F4 UNL 1 6.245 -0.847 -2.572 1.00 0.00 F HETATM 23 F5 UNL 1 5.239 1.068 -2.082 1.00 0.00 F HETATM 24 F6 UNL 1 4.312 -0.417 -3.586 1.00 0.00 F HETATM 25 C16 UNL 1 2.411 0.632 -1.372 1.00 0.00 C HETATM 26 C17 UNL 1 1.135 1.002 -1.008 1.00 0.00 C HETATM 27 C18 UNL 1 -1.857 -0.582 0.517 1.00 0.00 C HETATM 28 C19 UNL 1 -2.034 -1.142 1.749 1.00 0.00 C HETATM 29 C20 UNL 1 -2.807 -2.260 1.966 1.00 0.00 C HETATM 30 C21 UNL 1 -3.433 -2.846 0.895 1.00 0.00 C HETATM 31 O3 UNL 1 -4.207 -3.960 1.072 1.00 0.00 O HETATM 32 C22 UNL 1 -4.506 -4.650 2.238 1.00 0.00 C HETATM 33 F7 UNL 1 -3.955 -5.941 2.233 1.00 0.00 F HETATM 34 F8 UNL 1 -5.892 -4.809 2.332 1.00 0.00 F HETATM 35 C23 UNL 1 -3.288 -2.310 -0.411 1.00 0.00 C HETATM 36 O4 UNL 1 -3.947 -2.954 -1.429 1.00 0.00 O HETATM 37 C24 UNL 1 -3.933 -2.599 -2.765 1.00 0.00 C HETATM 38 F9 UNL 1 -5.232 -2.340 -3.202 1.00 0.00 F HETATM 39 F10 UNL 1 -3.481 -3.627 -3.585 1.00 0.00 F HETATM 40 C25 UNL 1 -2.507 -1.197 -0.560 1.00 0.00 C HETATM 41 H1 UNL 1 -1.905 3.457 -1.310 1.00 0.00 H HETATM 42 H2 UNL 1 -2.775 3.038 0.275 1.00 0.00 H HETATM 43 H3 UNL 1 -2.575 4.711 -0.241 1.00 0.00 H HETATM 44 H4 UNL 1 -0.348 5.740 -0.342 1.00 0.00 H HETATM 45 H5 UNL 1 2.623 4.147 2.141 1.00 0.00 H HETATM 46 H6 UNL 1 1.339 2.145 2.464 1.00 0.00 H HETATM 47 H7 UNL 1 -2.086 1.751 1.770 1.00 0.00 H HETATM 48 H8 UNL 1 -0.582 0.979 2.314 1.00 0.00 H HETATM 49 H9 UNL 1 -1.510 1.194 -0.570 1.00 0.00 H HETATM 50 H10 UNL 1 0.409 -1.593 0.999 1.00 0.00 H HETATM 51 H11 UNL 1 2.630 -2.259 0.366 1.00 0.00 H HETATM 52 H12 UNL 1 4.552 -2.510 -2.529 1.00 0.00 H HETATM 53 H13 UNL 1 2.974 1.250 -2.038 1.00 0.00 H HETATM 54 H14 UNL 1 0.678 1.918 -1.378 1.00 0.00 H HETATM 55 H15 UNL 1 -1.550 -0.707 2.632 1.00 0.00 H HETATM 56 H16 UNL 1 -2.915 -2.673 2.987 1.00 0.00 H HETATM 57 H17 UNL 1 -4.175 -4.190 3.173 1.00 0.00 H HETATM 58 H18 UNL 1 -3.271 -1.751 -2.939 1.00 0.00 H HETATM 59 H19 UNL 1 -2.360 -0.736 -1.548 1.00 0.00 H CONECT 1 2 41 42 43 CONECT 2 3 3 8 CONECT 3 4 44 CONECT 4 5 6 6 CONECT 6 7 45 CONECT 7 8 8 46 CONECT 8 9 CONECT 9 10 47 48 CONECT 10 11 27 49 CONECT 11 12 12 26 CONECT 12 13 50 CONECT 13 14 14 51 CONECT 14 15 25 CONECT 15 16 17 21 CONECT 16 52 CONECT 17 18 19 20 CONECT 21 22 23 24 CONECT 25 26 26 53 CONECT 26 54 CONECT 27 28 28 40 CONECT 28 29 55 CONECT 29 30 30 56 CONECT 30 31 35 CONECT 31 32 CONECT 32 33 34 57 CONECT 35 36 40 40 CONECT 36 37 CONECT 37 38 39 58 CONECT 40 59 END