@MOLECULE 71587223 42 44 1 SMALL USER_CHARGES @ATOM 1 F1 3.0623 4.7685 0.1207 F 1 noname -0.1645 2 F2 3.0605 4.6140 2.3541 F 1 noname -0.1645 3 F3 4.5018 3.3963 1.1490 F 1 noname -0.1645 4 F4 -2.5449 4.3724 0.2302 F 1 noname -0.1660 5 F5 -2.4965 4.1420 2.4567 F 1 noname -0.1660 6 F6 -0.6410 4.7327 1.3519 F 1 noname -0.1660 7 O1 3.4431 -1.2572 1.2837 O.3 1 noname -0.3866 8 N1 2.5844 -2.6841 -1.0377 N.3 1 noname -0.3111 9 N2 0.9236 3.1099 1.1262 N.2 1 noname -0.2003 10 C1 2.2283 -1.2407 -0.8999 C.3 1 noname 0.0371 11 C2 3.0141 -0.2374 -1.8305 C.3 1 noname -0.0348 12 C3 3.8253 -0.9449 -2.9402 C.3 1 noname -0.0505 13 C4 2.2111 -0.9365 0.6355 C.3 1 noname 0.0951 14 C5 4.6502 -2.1641 -2.4428 C.3 1 noname -0.0406 15 C6 4.0199 -2.9935 -1.2968 C.3 1 noname -0.0044 16 C7 1.7142 0.4483 0.9058 C.2 1 noname -0.0004 17 C8 0.3107 0.7603 0.9407 C.2 1 noname 0.0283 18 C9 2.6801 1.5007 1.0164 C.2 1 noname 0.0244 19 C10 -0.0601 2.1552 1.0726 C.2 1 noname 0.0415 20 C11 2.2583 2.8390 1.1086 C.2 1 noname 0.0499 21 C12 -0.7277 -0.2215 0.8257 C.2 1 noname -0.0318 22 C13 -1.4258 2.5677 1.1449 C.2 1 noname 0.0322 23 C14 -2.0903 0.1874 0.8913 C.2 1 noname -0.0459 24 C15 -2.4261 1.5600 1.0623 C.2 1 noname -0.0160 25 C16 3.2356 3.9209 1.1842 C.3 1 noname 0.4330 26 C17 -1.7825 3.9751 1.2982 C.3 1 noname 0.4182 27 H1 1.2013 -1.1526 -1.2638 H 1 noname 0.0495 28 H2 2.3126 0.4631 -2.2837 H 1 noname 0.0283 29 H3 3.7384 0.2716 -1.1946 H 1 noname 0.0283 30 H4 3.1519 -1.2623 -3.7364 H 1 noname 0.0267 31 H5 4.4888 -0.2269 -3.4224 H 1 noname 0.0267 32 H6 1.5345 -1.6522 1.1012 H 1 noname 0.0668 33 H7 4.8741 -2.8192 -3.2848 H 1 noname 0.0279 34 H8 5.6016 -1.8033 -2.0519 H 1 noname 0.0279 35 H9 4.1289 -4.0559 -1.5147 H 1 noname 0.0428 36 H10 4.5580 -2.7156 -0.3906 H 1 noname 0.0428 37 H11 2.2704 -3.1930 -0.2089 H 1 noname 0.1226 38 H12 3.6756 1.2788 1.0282 H 1 noname 0.0649 39 H13 3.3744 -1.0470 2.2384 H 1 noname 0.2109 40 H14 -0.4923 -1.2057 0.6978 H 1 noname 0.0629 41 H15 -2.8316 -0.5090 0.8150 H 1 noname 0.0623 42 H16 -3.4082 1.8274 1.1273 H 1 noname 0.0629 @BOND 1 1 25 1 2 2 25 1 3 3 25 1 4 4 26 1 5 5 26 1 6 6 26 1 7 13 7 1 8 7 39 1 9 8 10 1 10 8 15 1 11 8 37 1 12 9 19 1 13 9 20 2 14 10 11 1 15 10 13 1 16 10 27 1 17 11 12 1 18 11 28 1 19 11 29 1 20 12 14 1 21 12 30 1 22 12 31 1 23 13 16 1 24 13 32 1 25 14 15 1 26 14 33 1 27 14 34 1 28 15 35 1 29 15 36 1 30 16 17 1 31 16 18 2 32 17 19 2 33 17 21 1 34 18 20 1 35 18 38 1 36 19 22 1 37 20 25 1 38 21 23 2 39 21 40 1 40 22 24 2 41 22 26 1 42 23 24 1 43 23 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1