@MOLECULE 90311989 50 54 1 SMALL USER_CHARGES @ATOM 1 F1 4.8397 -7.6462 2.1936 F 1 noname -0.1590 2 F2 4.1095 -2.8591 2.9323 F 1 noname -0.1590 3 F3 7.4359 -5.0135 5.0763 F 1 noname -0.1611 4 O1 2.2217 2.8565 -0.3707 O.3 1 noname -0.3578 5 O2 -2.1984 1.1087 -0.2516 O.2 1 noname -0.2837 6 O3 -2.4301 -1.5104 -0.4758 O.3 1 noname -0.2614 7 O4 -1.1949 -3.7851 -0.1297 O.2 1 noname -0.2750 8 O5 1.0255 -5.1340 -0.2769 O.2 1 noname -0.2890 9 N1 -0.0805 1.9870 -0.4696 N.3 1 noname -0.0382 10 N2 0.9898 -0.4252 0.3022 N.3 1 noname -0.0014 11 N3 2.5035 -4.2635 1.2013 N.3 1 noname -0.0691 12 C1 -0.2740 2.8004 -1.6638 C.3 1 noname 0.0226 13 C2 1.9647 3.4221 -1.6855 C.3 1 noname 0.0613 14 C3 0.9766 2.6118 -2.5429 C.3 1 noname -0.0103 15 C4 -0.2683 4.3230 -1.4308 C.3 1 noname -0.0344 16 C5 1.2074 4.7477 -1.5462 C.3 1 noname -0.0251 17 C6 1.1722 2.0926 0.2820 C.3 1 noname 0.1310 18 C7 1.8458 0.7225 0.4634 C.3 1 noname 0.0483 19 C8 -0.9582 0.9549 -0.1926 C.2 1 noname 0.0482 20 C9 -0.3507 -0.3280 0.0145 C.2 1 noname 0.0349 21 C10 1.6130 -1.6440 0.4364 C.2 1 noname -0.0298 22 C11 -1.1152 -1.5110 -0.1569 C.2 1 noname 0.0700 23 C12 0.8790 -2.8471 0.2568 C.2 1 noname 0.0897 24 C13 -0.4954 -2.7520 -0.0137 C.2 1 noname 0.1328 25 C14 1.4804 -4.1474 0.3626 C.2 1 noname 0.0481 26 C15 3.2066 -5.4256 1.4651 C.3 1 noname 0.0339 27 C16 4.3205 -5.2832 2.4267 C.2 1 noname 0.0499 28 C17 5.0725 -6.4683 2.7160 C.2 1 noname 0.0629 29 C18 4.6664 -4.0390 3.0613 C.2 1 noname 0.0629 30 C19 6.1548 -6.3921 3.6316 C.2 1 noname 0.0408 31 C20 5.7386 -3.9807 3.9633 C.2 1 noname 0.0408 32 C21 6.4569 -5.1462 4.2302 C.2 1 noname 0.0553 33 H1 -1.1600 2.5196 -2.2396 H 1 noname 0.0474 34 H2 2.9126 3.5729 -2.2072 H 1 noname 0.0604 35 H3 0.8281 3.1143 -3.4987 H 1 noname 0.0309 36 H4 1.2637 1.5732 -2.7076 H 1 noname 0.0309 37 H5 -0.8494 4.8124 -2.2125 H 1 noname 0.0283 38 H6 -0.6891 4.5298 -0.4468 H 1 noname 0.0283 39 H7 1.3450 5.3415 -2.4498 H 1 noname 0.0293 40 H8 1.5462 5.3447 -0.6995 H 1 noname 0.0293 41 H9 1.0057 2.5116 1.2770 H 1 noname 0.0797 42 H10 2.3286 0.6814 1.4397 H 1 noname 0.0480 43 H11 2.6478 0.5974 -0.2641 H 1 noname 0.0480 44 H12 2.6238 -1.6925 0.6501 H 1 noname 0.0764 45 H13 -2.7505 -2.4341 -0.5426 H 1 noname 0.2184 46 H14 2.7457 -3.4554 1.6485 H 1 noname 0.1317 47 H15 2.5188 -6.1945 1.8171 H 1 noname 0.0485 48 H16 3.5466 -5.8937 0.5413 H 1 noname 0.0485 49 H17 6.7054 -7.2214 3.8540 H 1 noname 0.0684 50 H18 5.9887 -3.1017 4.4162 H 1 noname 0.0684 @BOND 1 1 28 1 2 2 29 1 3 3 32 1 4 4 13 1 5 4 17 1 6 5 19 2 7 6 22 1 8 6 45 1 9 7 24 2 10 8 25 2 11 9 12 1 12 9 17 1 13 9 19 1 14 10 18 1 15 10 20 1 16 10 21 1 17 11 25 1 18 11 26 1 19 11 46 1 20 12 14 1 21 12 15 1 22 12 33 1 23 13 14 1 24 13 16 1 25 13 34 1 26 14 35 1 27 14 36 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 17 18 1 34 17 41 1 35 18 42 1 36 18 43 1 37 19 20 1 38 20 22 2 39 21 23 2 40 21 44 1 41 22 24 1 42 23 24 1 43 23 25 1 44 26 27 1 45 26 47 1 46 26 48 1 47 27 28 2 48 27 29 1 49 28 30 1 50 29 31 2 51 30 32 2 52 30 49 1 53 31 32 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1