@MOLECULE 57339444 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 3.4187 1.4863 -8.8796 S.3 1 noname -0.2207 2 F1 5.5350 -1.5775 -7.5650 F 1 noname -0.1649 3 O1 6.1139 3.8166 -4.6078 O.3 1 noname -0.3621 4 O2 9.9070 4.5090 -3.1005 O.3 1 noname -0.3874 5 O3 8.3075 2.2806 -2.1750 O.3 1 noname -0.3871 6 O4 8.0433 6.5119 -4.4088 O.3 1 noname -0.3874 7 O5 6.2461 3.3493 -7.3988 O.3 1 noname -0.3934 8 C1 8.5335 4.3469 -3.4222 C.3 1 noname 0.1113 9 C2 8.1907 2.8387 -3.4755 C.3 1 noname 0.1129 10 C3 8.2089 5.1365 -4.7204 C.3 1 noname 0.1110 11 C4 6.7278 2.6343 -4.0026 C.3 1 noname 0.1117 12 C5 6.9535 4.6223 -5.4791 C.3 1 noname 0.1101 13 C6 6.4459 1.4973 -4.9375 C.2 1 noname -0.0441 14 C7 7.3921 3.7845 -6.6819 C.3 1 noname 0.0721 15 C8 5.0801 1.1851 -5.2286 C.2 1 noname -0.0313 16 C9 7.4788 0.7523 -5.6058 C.2 1 noname -0.0370 17 C10 4.7742 0.1448 -6.1539 C.2 1 noname 0.0015 18 C11 7.1983 -0.3059 -6.5075 C.2 1 noname -0.0055 19 C12 5.8320 -0.6003 -6.7592 C.2 1 noname 0.0226 20 C13 3.3633 -0.1157 -6.4834 C.3 1 noname 0.0705 21 C14 3.1093 0.0419 -7.9132 C.2 1 noname 0.0219 22 C15 2.6983 -0.9847 -8.7734 C.2 1 noname -0.0160 23 C16 2.6795 -0.6176 -10.1300 C.2 1 noname -0.0167 24 C17 3.1040 0.7112 -10.4181 C.2 1 noname 0.0071 25 C18 2.2879 -1.4921 -11.1838 C.2 1 noname -0.0410 26 C19 3.2200 1.2298 -11.7359 C.2 1 noname -0.0249 27 C20 2.3727 -0.9894 -12.5165 C.2 1 noname -0.0549 28 C21 2.8409 0.3389 -12.7809 C.2 1 noname -0.0507 29 H1 7.9499 4.7883 -2.6144 H 1 noname 0.0657 30 H2 8.8661 2.3739 -4.1936 H 1 noname 0.0659 31 H3 9.0485 5.0128 -5.4044 H 1 noname 0.0657 32 H4 6.1893 2.4541 -3.0655 H 1 noname 0.0683 33 H5 6.3972 5.4746 -5.8692 H 1 noname 0.0656 34 H6 7.9546 2.9177 -6.3352 H 1 noname 0.0591 35 H7 8.0216 4.3886 -7.3353 H 1 noname 0.0591 36 H8 10.1241 5.4641 -3.0668 H 1 noname 0.2106 37 H9 8.0904 1.3255 -2.2087 H 1 noname 0.2107 38 H10 8.8700 6.8591 -4.0134 H 1 noname 0.2106 39 H11 4.3283 1.7048 -4.7756 H 1 noname 0.0630 40 H12 8.4527 0.9948 -5.4238 H 1 noname 0.0627 41 H13 7.9469 -0.8336 -6.9565 H 1 noname 0.0653 42 H14 2.7269 0.5697 -5.9236 H 1 noname 0.0375 43 H15 3.1284 -1.1572 -6.2637 H 1 noname 0.0375 44 H16 6.5271 2.8127 -8.1692 H 1 noname 0.2101 45 H17 2.4364 -1.9142 -8.4450 H 1 noname 0.0640 46 H18 1.9601 -2.4391 -10.9935 H 1 noname 0.0629 47 H19 3.5523 2.1762 -11.9212 H 1 noname 0.0637 48 H20 2.0950 -1.5866 -13.2954 H 1 noname 0.0622 49 H21 2.9047 0.6566 -13.7480 H 1 noname 0.0623 @BOND 1 1 21 1 2 1 24 1 3 2 19 1 4 3 11 1 5 3 12 1 6 8 4 1 7 4 36 1 8 9 5 1 9 5 37 1 10 10 6 1 11 6 38 1 12 7 14 1 13 7 44 1 14 8 9 1 15 8 10 1 16 8 29 1 17 9 11 1 18 9 30 1 19 10 12 1 20 10 31 1 21 11 13 1 22 11 32 1 23 12 14 1 24 12 33 1 25 13 15 2 26 13 16 1 27 14 34 1 28 14 35 1 29 15 17 1 30 15 39 1 31 16 18 2 32 16 40 1 33 17 19 2 34 17 20 1 35 18 19 1 36 18 41 1 37 20 21 1 38 20 42 1 39 20 43 1 40 21 22 2 41 22 23 1 42 22 45 1 43 23 24 1 44 23 25 2 45 24 26 2 46 25 27 1 47 25 46 1 48 26 28 1 49 26 47 1 50 27 28 2 51 27 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1