@MOLECULE 71587644 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 6.0303 -0.3605 4.5862 S.3 1 noname 0.0799 2 F1 0.7350 2.5576 5.9338 F 1 noname -0.2392 3 F2 -2.0151 4.3958 2.5173 F 1 noname -0.2424 4 O1 4.0361 1.1392 4.9815 O.3 1 noname -0.1787 5 O2 -0.7571 -0.7154 5.4484 O.3 1 noname -0.3896 6 O3 4.2213 -2.1620 3.4299 O.2 1 noname -0.2618 7 O4 6.0932 2.1454 5.8423 O.2 1 noname -0.2332 8 O5 -4.0423 5.8389 6.7201 O.2 1 noname -0.3030 9 C1 2.0341 0.0302 4.0736 C.3 1 noname 0.0114 10 C2 1.5082 1.3993 3.5098 C.3 1 noname -0.0261 11 C3 -0.0144 1.6787 3.7811 C.3 1 noname 0.0032 12 C4 3.6052 0.2867 3.8473 C.3 1 noname 0.1558 13 C5 -0.2570 1.7717 5.3584 C.3 1 noname 0.1521 14 C6 2.1927 1.5385 2.1363 C.3 1 noname -0.0435 15 C7 1.5706 -0.1737 5.5518 C.3 1 noname -0.0148 16 C8 3.6280 1.0459 2.4388 C.3 1 noname -0.0053 17 C9 0.1159 0.3096 5.9098 C.3 1 noname 0.0902 18 C10 -1.6098 2.5199 5.7972 C.3 1 noname 0.0470 19 C11 -0.4756 2.9417 3.0500 C.3 1 noname -0.0114 20 C12 1.4408 -1.2319 3.3308 C.3 1 noname -0.0560 21 C13 -1.9451 3.2529 3.2728 C.3 1 noname 0.1230 22 C14 -2.1778 3.4432 4.7260 C.2 1 noname -0.0050 23 C15 4.4909 -1.0109 3.8360 C.2 1 noname 0.1901 24 C16 4.5433 2.2831 2.2785 C.3 1 noname -0.0592 25 C17 -2.6861 1.4993 6.2380 C.3 1 noname -0.0490 26 C18 -1.5312 3.2816 7.0767 C.2 1 noname -0.0375 27 C19 -2.8983 4.5380 5.0714 C.2 1 noname 0.0334 28 C20 5.4506 1.2344 5.2769 C.2 1 noname 0.1605 29 C21 -2.2211 4.4153 7.3250 C.2 1 noname 0.0176 30 C22 -3.1511 5.0202 6.4070 C.2 1 noname 0.0668 31 H1 1.9953 2.2385 4.0239 H 1 noname 0.0313 32 H2 -0.6062 0.8719 3.3391 H 1 noname 0.0341 33 H3 1.7191 0.8627 1.4242 H 1 noname 0.0273 34 H4 2.1556 2.5499 1.7317 H 1 noname 0.0273 35 H5 1.6828 -1.2226 5.8264 H 1 noname 0.0301 36 H6 2.2344 0.4522 6.1482 H 1 noname 0.0301 37 H7 3.8747 0.3681 1.6221 H 1 noname 0.0335 38 H8 0.0461 0.2898 6.9905 H 1 noname 0.0634 39 H9 -0.2848 2.8336 1.9823 H 1 noname 0.0303 40 H10 0.1062 3.7673 3.4598 H 1 noname 0.0303 41 H11 1.8491 -2.1399 3.7745 H 1 noname 0.0237 42 H12 0.3553 -1.2352 3.4305 H 1 noname 0.0237 43 H13 1.7085 -1.1913 2.2750 H 1 noname 0.0237 44 H14 -2.5792 2.4969 2.7965 H 1 noname 0.0709 45 H15 4.4432 2.6807 1.2685 H 1 noname 0.0234 46 H16 4.2520 3.0464 3.0000 H 1 noname 0.0234 47 H17 5.5794 1.9937 2.4540 H 1 noname 0.0234 48 H18 -3.5921 2.0301 6.5302 H 1 noname 0.0244 49 H19 -2.9100 0.8269 5.4098 H 1 noname 0.0244 50 H20 -2.3142 0.9219 7.0844 H 1 noname 0.0244 51 H21 -0.9365 2.9346 7.7881 H 1 noname 0.0587 52 H22 -0.4746 -1.5769 5.8203 H 1 noname 0.2105 53 H23 -3.2923 5.0614 4.3292 H 1 noname 0.0664 54 H24 -2.0778 4.8610 8.1973 H 1 noname 0.0660 @BOND 1 1 23 1 2 1 28 1 3 13 2 1 4 21 3 1 5 12 4 1 6 4 28 1 7 17 5 1 8 5 52 1 9 6 23 2 10 7 28 2 11 8 30 2 12 9 10 1 13 9 12 1 14 9 15 1 15 9 20 1 16 10 11 1 17 10 14 1 18 10 31 1 19 11 13 1 20 11 19 1 21 11 32 1 22 12 16 1 23 12 23 1 24 13 17 1 25 13 18 1 26 14 16 1 27 14 33 1 28 14 34 1 29 15 17 1 30 15 35 1 31 15 36 1 32 16 24 1 33 16 37 1 34 17 38 1 35 18 22 1 36 18 25 1 37 18 26 1 38 19 21 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 22 27 2 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 29 2 54 26 51 1 55 27 30 1 56 27 53 1 57 29 30 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1