@MOLECULE 91667976 61 62 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5009 -1.0360 -0.0499 F 1 noname -0.2057 2 F2 1.6069 -0.2094 -0.4349 F 1 noname -0.2057 3 O1 2.6894 3.3766 1.2185 O.2 1 noname -0.2979 4 O2 -5.1884 2.0840 0.9740 O.3 1 noname -0.3930 5 O3 7.0978 6.1151 -6.7694 O.3 1 noname -0.2189 6 O4 5.8737 4.3197 -7.2265 O.2 1 noname -0.2559 7 C1 -0.2179 1.5061 0.1308 C.3 1 noname 0.0530 8 C2 0.2719 0.7283 1.4011 C.3 1 noname 0.0422 9 C3 0.3428 0.0388 0.0308 C.3 1 noname 0.2584 10 C4 0.7163 2.7560 -0.0170 C.3 1 noname 0.0295 11 C5 1.4985 1.4730 1.9497 C.3 1 noname 0.0157 12 C6 -1.6867 1.6234 -0.4238 C.3 1 noname -0.0382 13 C7 1.7101 2.6054 1.0466 C.2 1 noname 0.1357 14 C8 1.3201 2.7779 -1.4597 C.3 1 noname -0.0427 15 C9 -2.8201 1.8558 0.5920 C.3 1 noname -0.0262 16 C10 2.2461 3.9363 -1.8514 C.3 1 noname -0.0526 17 C11 -4.2343 1.7253 -0.0211 C.3 1 noname 0.0541 18 C12 2.8801 3.6407 -3.1987 C.3 1 noname -0.0532 19 C13 -4.5445 0.2816 -0.4795 C.3 1 noname -0.0270 20 C14 3.9319 4.7218 -3.3729 C.3 1 noname -0.0528 21 C15 -5.8165 0.1403 -1.3140 C.3 1 noname -0.0508 22 C16 4.4821 4.4035 -4.7431 C.3 1 noname -0.0439 23 C17 -5.9260 -1.3018 -1.7858 C.3 1 noname -0.0534 24 C18 5.4285 5.5172 -5.1665 C.3 1 noname 0.0335 25 C19 -7.2909 -1.4069 -2.4545 C.3 1 noname -0.0561 26 C20 -7.4699 -2.8295 -2.9738 C.3 1 noname -0.0654 27 C21 6.1142 5.2675 -6.4394 C.2 1 noname 0.1348 28 H1 -0.3732 0.1755 2.1250 H 1 noname 0.0377 29 H2 0.1723 3.6996 0.1176 H 1 noname 0.0390 30 H3 1.3751 1.8190 2.9815 H 1 noname 0.0351 31 H4 2.3403 0.7868 1.9115 H 1 noname 0.0351 32 H5 -1.7482 2.3998 -1.1880 H 1 noname 0.0276 33 H6 -1.9224 0.7158 -0.9534 H 1 noname 0.0276 34 H7 1.8641 1.8300 -1.6017 H 1 noname 0.0274 35 H8 0.5018 2.7974 -2.1795 H 1 noname 0.0274 36 H9 -2.7085 2.8425 1.0414 H 1 noname 0.0293 37 H10 -2.7542 1.1158 1.3896 H 1 noname 0.0293 38 H11 3.0269 4.0476 -1.0990 H 1 noname 0.0267 39 H12 1.7092 4.8847 -1.8661 H 1 noname 0.0267 40 H13 -4.2884 2.4318 -0.8562 H 1 noname 0.0600 41 H14 3.3643 2.6646 -3.1661 H 1 noname 0.0266 42 H15 2.1549 3.6214 -4.0122 H 1 noname 0.0266 43 H16 -3.6966 -0.1117 -1.0403 H 1 noname 0.0293 44 H17 -4.6089 -0.3695 0.3923 H 1 noname 0.0293 45 H18 4.7157 4.5898 -2.6270 H 1 noname 0.0267 46 H19 3.5275 5.7340 -3.3657 H 1 noname 0.0267 47 H20 -5.0303 3.0079 1.2602 H 1 noname 0.2104 48 H21 -6.6828 0.3887 -0.7008 H 1 noname 0.0267 49 H22 -5.7994 0.7965 -2.1841 H 1 noname 0.0267 50 H23 3.6613 4.3331 -5.4569 H 1 noname 0.0272 51 H24 4.9774 3.4326 -4.7579 H 1 noname 0.0272 52 H25 -5.8908 -1.9694 -0.9249 H 1 noname 0.0266 53 H26 -5.1111 -1.5876 -2.4509 H 1 noname 0.0266 54 H27 4.8795 6.4568 -5.2278 H 1 noname 0.0372 55 H28 6.2098 5.6704 -4.4221 H 1 noname 0.0372 56 H29 -8.0706 -1.1854 -1.7257 H 1 noname 0.0264 57 H30 -7.3424 -0.7184 -3.2979 H 1 noname 0.0264 58 H31 -8.4434 -2.9205 -3.4557 H 1 noname 0.0230 59 H32 -7.4096 -3.5305 -2.1413 H 1 noname 0.0230 60 H33 -6.6847 -3.0542 -3.6957 H 1 noname 0.0230 61 H34 7.5820 5.9461 -7.6042 H 1 noname 0.2213 @BOND 1 1 9 1 2 2 9 1 3 3 13 2 4 17 4 1 5 4 47 1 6 5 27 1 7 5 61 1 8 6 27 2 9 7 8 1 10 7 9 1 11 7 10 1 12 7 12 1 13 8 9 1 14 8 11 1 15 8 28 1 16 10 13 1 17 10 14 1 18 10 29 1 19 11 13 1 20 11 30 1 21 11 31 1 22 12 15 1 23 12 32 1 24 12 33 1 25 14 16 1 26 14 34 1 27 14 35 1 28 15 17 1 29 15 36 1 30 15 37 1 31 16 18 1 32 16 38 1 33 16 39 1 34 17 19 1 35 17 40 1 36 18 20 1 37 18 41 1 38 18 42 1 39 19 21 1 40 19 43 1 41 19 44 1 42 20 22 1 43 20 45 1 44 20 46 1 45 21 23 1 46 21 48 1 47 21 49 1 48 22 24 1 49 22 50 1 50 22 51 1 51 23 25 1 52 23 52 1 53 23 53 1 54 24 27 1 55 24 54 1 56 24 55 1 57 25 26 1 58 25 56 1 59 25 57 1 60 26 58 1 61 26 59 1 62 26 60 1 @SUBSTRUCTURE 1 noname 1