@MOLECULE 72703475 44 48 1 SMALL USER_CHARGES @ATOM 1 S1 6.4561 3.4877 -2.6632 S 1 noname -0.0670 2 F1 9.3639 4.9755 -3.0609 F 1 noname -0.1519 3 O1 7.4743 2.3490 -2.1786 O.2 1 noname -0.1969 4 O2 6.0999 3.4385 -4.2261 O.2 1 noname -0.1969 5 N1 -1.1864 2.1007 -0.0556 N.3 1 noname -0.3018 6 N2 1.7443 2.3955 -0.2966 N.3 1 noname -0.1296 7 C1 1.2611 2.2250 1.1068 C.3 1 noname 0.0169 8 C2 0.5225 0.8709 1.4143 C.3 1 noname -0.0242 9 C3 0.3350 3.4263 1.5219 C.3 1 noname -0.0242 10 C4 -0.8954 0.8434 0.7398 C.3 1 noname -0.0002 11 C5 -0.9838 3.3999 0.6807 C.3 1 noname -0.0002 12 C6 -0.5438 2.1605 -1.4096 C.3 1 noname 0.0114 13 C7 0.9939 1.9005 -1.4568 C.3 1 noname 0.0162 14 C8 2.8937 3.1172 -0.5492 C.2 1 noname -0.0049 15 C9 3.9477 2.6652 -1.4169 C.2 1 noname 0.0090 16 C10 5.0171 3.5680 -1.6308 C.2 1 noname 0.0283 17 C11 2.9746 4.3888 0.1076 C.2 1 noname -0.0292 18 C12 5.0521 4.8335 -0.9789 C.2 1 noname 0.0004 19 C13 4.0441 5.2506 -0.0749 C.2 1 noname -0.0225 20 C14 6.2155 5.6270 -1.2234 C.2 1 noname 0.0422 21 C15 7.1696 5.0361 -2.1055 C.2 1 noname 0.0710 22 C16 6.5424 6.8270 -0.5052 C.2 1 noname -0.0307 23 C17 8.5030 5.5241 -2.2543 C.2 1 noname 0.0883 24 C18 7.8623 7.3172 -0.6007 C.2 1 noname -0.0132 25 C19 8.8181 6.6571 -1.4523 C.2 1 noname 0.0108 26 H1 2.1254 2.2348 1.7759 H 1 noname 0.0472 27 H2 0.4143 0.7527 2.4925 H 1 noname 0.0296 28 H3 1.1482 0.0658 1.0291 H 1 noname 0.0296 29 H4 0.0916 3.3482 2.5815 H 1 noname 0.0296 30 H5 0.8318 4.3808 1.3485 H 1 noname 0.0296 31 H6 -1.6598 0.7131 1.5059 H 1 noname 0.0431 32 H7 -0.9522 -0.0308 0.0912 H 1 noname 0.0431 33 H8 -1.8360 3.5833 1.3351 H 1 noname 0.0431 34 H9 -0.9201 4.1800 -0.0779 H 1 noname 0.0431 35 H10 -1.0501 1.4689 -2.0829 H 1 noname 0.0444 36 H11 -0.7045 3.1798 -1.7608 H 1 noname 0.0444 37 H12 1.1783 0.8333 -1.5804 H 1 noname 0.0448 38 H13 1.4279 2.3091 -2.3694 H 1 noname 0.0448 39 H14 3.9261 1.7441 -1.8545 H 1 noname 0.0656 40 H15 2.2179 4.6692 0.7315 H 1 noname 0.0639 41 H16 4.1029 6.1419 0.4177 H 1 noname 0.0630 42 H17 5.8417 7.3103 0.0568 H 1 noname 0.0629 43 H18 8.1398 8.1402 -0.0658 H 1 noname 0.0623 44 H19 9.7707 7.0205 -1.4822 H 1 noname 0.0653 @BOND 1 1 3 2 2 1 4 2 3 1 16 1 4 1 21 1 5 2 23 1 6 5 10 1 7 5 11 1 8 5 12 1 9 6 7 1 10 6 13 1 11 6 14 1 12 7 8 1 13 7 9 1 14 7 26 1 15 8 10 1 16 8 27 1 17 8 28 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 31 1 22 10 32 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 37 1 29 13 38 1 30 14 15 2 31 14 17 1 32 15 16 1 33 15 39 1 34 16 18 2 35 17 19 2 36 17 40 1 37 18 19 1 38 18 20 1 39 19 41 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 22 42 1 45 23 25 2 46 24 25 1 47 24 43 1 48 25 44 1 @SUBSTRUCTURE 1 noname 1