@MOLECULE 71586796 51 54 1 SMALL USER_CHARGES @ATOM 1 F1 6.6189 4.9519 -2.0991 F 1 noname -0.1641 2 F2 5.3460 3.3977 -3.1291 F 1 noname -0.1641 3 F3 7.4308 3.4124 -3.4766 F 1 noname -0.1641 4 O1 7.0186 -0.2512 -0.2928 O.2 1 noname -0.2927 5 O2 6.2958 2.5726 -0.2367 O.3 1 noname -0.1293 6 O3 9.3014 -5.5514 -9.1996 O.3 1 noname -0.2769 7 O4 5.5001 3.3588 1.7749 O.2 1 noname -0.2505 8 C1 8.5351 -0.7167 -2.1020 C.3 1 noname 0.0381 9 C2 8.1452 -0.2472 -3.5421 C.3 1 noname 0.0010 10 C3 8.4261 -2.2574 -2.1182 C.3 1 noname -0.0359 11 C4 8.0143 1.2429 -3.3293 C.3 1 noname -0.0138 12 C5 8.7302 -0.9243 -4.7516 C.2 1 noname -0.0430 13 C6 7.5730 0.1224 -1.3442 C.2 1 noname 0.1249 14 C7 9.3321 -2.8652 -3.2389 C.3 1 noname -0.0260 15 C8 7.3879 1.3483 -1.9961 C.2 1 noname 0.1064 16 C9 9.1487 -2.2830 -4.6103 C.2 1 noname -0.0370 17 C10 9.9238 -0.3551 -1.4727 C.3 1 noname -0.0517 18 C11 8.6038 -0.3848 -6.0557 C.2 1 noname -0.0488 19 C12 9.3137 -3.1158 -5.7659 C.2 1 noname -0.0448 20 C13 6.7761 2.4865 -1.5274 C.2 1 noname 0.0837 21 C14 9.0158 -2.5759 -7.0552 C.2 1 noname -0.0311 22 C15 8.7191 -1.2071 -7.1906 C.2 1 noname -0.0430 23 C16 9.7255 -4.4819 -5.7163 C.2 1 noname -0.0361 24 C17 6.5266 3.6101 -2.4652 C.3 1 noname 0.4383 25 C18 9.0077 -3.4053 -8.2006 C.2 1 noname -0.0169 26 C19 9.7452 -5.2887 -6.8672 C.2 1 noname -0.0256 27 C20 9.3497 -4.7600 -8.1016 C.2 1 noname 0.0045 28 C21 6.1329 3.5817 0.7136 C.2 1 noname 0.1603 29 C22 6.7657 4.9085 0.7183 C.3 1 noname 0.0224 30 C23 8.0093 -6.1298 -9.3097 C.3 1 noname 0.0423 31 H1 7.0940 -0.4795 -3.7477 H 1 noname 0.0366 32 H2 7.3897 -2.5465 -2.2922 H 1 noname 0.0280 33 H3 8.7044 -2.6747 -1.1505 H 1 noname 0.0280 34 H4 7.3429 1.6596 -4.0801 H 1 noname 0.0324 35 H5 8.9553 1.7930 -3.3284 H 1 noname 0.0324 36 H6 9.1848 -3.9444 -3.2798 H 1 noname 0.0316 37 H7 10.3432 -2.5933 -2.9360 H 1 noname 0.0316 38 H8 9.9895 -0.7777 -0.4701 H 1 noname 0.0241 39 H9 10.0267 0.7287 -1.4176 H 1 noname 0.0241 40 H10 10.7214 -0.7647 -2.0926 H 1 noname 0.0241 41 H11 8.3601 0.5964 -6.2056 H 1 noname 0.0625 42 H12 8.5577 -0.8077 -8.1231 H 1 noname 0.0629 43 H13 10.0104 -4.9252 -4.8394 H 1 noname 0.0630 44 H14 8.7441 -3.0257 -9.1156 H 1 noname 0.0656 45 H15 10.0395 -6.2680 -6.8060 H 1 noname 0.0650 46 H16 5.9949 5.6787 0.6919 H 1 noname 0.0336 47 H17 7.3630 5.0230 1.6228 H 1 noname 0.0336 48 H18 7.4084 5.0075 -0.1565 H 1 noname 0.0336 49 H19 7.9705 -6.7667 -10.1935 H 1 noname 0.0535 50 H20 7.2638 -5.3396 -9.3984 H 1 noname 0.0535 51 H21 7.8017 -6.7272 -8.4220 H 1 noname 0.0535 @BOND 1 1 24 1 2 2 24 1 3 3 24 1 4 4 13 2 5 5 20 1 6 5 28 1 7 6 27 1 8 6 30 1 9 7 28 2 10 8 9 1 11 8 10 1 12 8 13 1 13 8 17 1 14 9 11 1 15 9 12 1 16 9 31 1 17 10 14 1 18 10 32 1 19 10 33 1 20 11 15 1 21 11 34 1 22 11 35 1 23 12 16 2 24 12 18 1 25 13 15 1 26 14 16 1 27 14 36 1 28 14 37 1 29 15 20 2 30 16 19 1 31 17 38 1 32 17 39 1 33 17 40 1 34 18 22 2 35 18 41 1 36 19 21 2 37 19 23 1 38 20 24 1 39 21 22 1 40 21 25 1 41 22 42 1 42 23 26 2 43 23 43 1 44 25 27 2 45 25 44 1 46 26 27 1 47 26 45 1 48 28 29 1 49 29 46 1 50 29 47 1 51 29 48 1 52 30 49 1 53 30 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1