@MOLECULE 72710769 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0324 3.9448 0.2935 S.3 1 noname -0.1712 2 F1 -0.5664 1.7849 -3.8839 F 1 noname -0.1629 3 O1 -1.6588 -2.7171 -1.4126 O.2 1 noname -0.2903 4 O2 -5.4542 5.1424 0.4822 O.3 1 noname -0.2211 5 O3 -3.5560 4.3258 1.3780 O.2 1 noname -0.2622 6 N1 -2.4080 0.1568 -1.3614 N.3 1 noname -0.2857 7 C1 0.4759 -2.3389 -2.3177 C.3 1 noname 0.0197 8 C2 0.6812 -3.7938 -1.8911 C.3 1 noname -0.0427 9 C3 0.4107 -3.4579 -3.3591 C.3 1 noname -0.0427 10 C4 -1.3577 -0.4456 -2.3042 C.3 1 noname 0.0976 11 C5 -0.8782 -1.9167 -1.9716 C.2 1 noname 0.1506 12 C6 -2.0494 -0.0003 0.0905 C.3 1 noname 0.0009 13 C7 -3.0217 1.5134 -1.7157 C.3 1 noname 0.0220 14 C8 -1.3095 1.2378 0.6693 C.3 1 noname -0.0247 15 C9 -2.1437 2.5486 0.5291 C.3 1 noname 0.0257 16 C10 -1.7442 -0.2702 -3.7592 C.2 1 noname 0.0077 17 C11 -3.2389 2.5644 -0.5776 C.2 1 noname -0.0024 18 C12 -1.3223 0.9094 -4.4794 C.2 1 noname 0.0337 19 C13 -2.6017 -1.2239 -4.4334 C.2 1 noname -0.0337 20 C14 -4.2724 3.4013 -0.5571 C.2 1 noname 0.0613 21 C15 -1.7212 1.1325 -5.8376 C.2 1 noname -0.0058 22 C16 -2.9825 -1.0388 -5.7935 C.2 1 noname -0.0613 23 C17 -2.5332 0.1408 -6.4684 C.2 1 noname -0.0446 24 C18 -4.4052 4.2929 0.4613 C.2 1 noname 0.0920 25 H1 1.2435 -1.6485 -2.6672 H 1 noname 0.0383 26 H2 -0.6312 -3.6742 -3.5953 H 1 noname 0.0274 27 H3 1.2515 -3.5532 -4.0462 H 1 noname 0.0274 28 H4 -0.2323 -4.1696 -1.4301 H 1 noname 0.0274 29 H5 1.6672 -4.2551 -1.8362 H 1 noname 0.0274 30 H6 -0.4455 0.1315 -2.1223 H 1 noname 0.0602 31 H7 -2.9535 -0.1870 0.6699 H 1 noname 0.0431 32 H8 -1.4014 -0.8695 0.2032 H 1 noname 0.0431 33 H9 -3.9581 1.3596 -2.2519 H 1 noname 0.0478 34 H10 -2.4501 1.9688 -2.5244 H 1 noname 0.0478 35 H11 -1.0789 1.0647 1.7205 H 1 noname 0.0294 36 H12 -0.4012 1.3646 0.0802 H 1 noname 0.0294 37 H13 -2.6919 2.7269 1.4542 H 1 noname 0.0461 38 H14 -2.9385 -2.0418 -3.9254 H 1 noname 0.0627 39 H15 -4.9450 3.3753 -1.2831 H 1 noname 0.0686 40 H16 -0.2963 3.7531 -0.8340 H 1 noname 0.1028 41 H17 -1.4342 1.9735 -6.3384 H 1 noname 0.0653 42 H18 -3.5601 -1.7287 -6.2738 H 1 noname 0.0622 43 H19 -2.8045 0.2792 -7.4418 H 1 noname 0.0623 44 H20 -5.3622 6.0244 0.8992 H 1 noname 0.2216 @BOND 1 15 1 1 2 1 40 1 3 2 18 1 4 3 11 2 5 4 24 1 6 4 44 1 7 5 24 2 8 6 10 1 9 6 12 1 10 6 13 1 11 7 8 1 12 7 9 1 13 7 11 1 14 7 25 1 15 8 9 1 16 8 28 1 17 8 29 1 18 9 26 1 19 9 27 1 20 10 11 1 21 10 16 1 22 10 30 1 23 12 14 1 24 12 31 1 25 12 32 1 26 13 17 1 27 13 33 1 28 13 34 1 29 14 15 1 30 14 35 1 31 14 36 1 32 15 17 1 33 15 37 1 34 16 18 1 35 16 19 2 36 17 20 2 37 18 21 2 38 19 22 1 39 19 38 1 40 20 24 1 41 20 39 1 42 21 23 1 43 21 41 1 44 22 23 2 45 22 42 1 46 23 43 1 @SUBSTRUCTURE 1 noname 1