@MOLECULE 71586868 33 34 1 SMALL USER_CHARGES @ATOM 1 Br1 4.5663 0.8612 5.9706 Br 1 noname -0.0468 2 S1 2.9779 -0.9823 -0.3800 S 1 noname -0.0901 3 O1 3.2267 -2.3966 0.3026 O.2 1 noname -0.1935 4 O2 4.3653 -0.2245 -0.5500 O.2 1 noname -0.1935 5 N1 1.9542 -0.0662 0.5869 N.3 1 noname 0.1315 6 N2 1.9364 -0.2992 2.9444 N.2 1 noname -0.2287 7 N3 3.7400 0.7932 1.8876 N.2 1 noname -0.2287 8 N4 0.5228 -1.7575 -5.6330 N.3 1 noname -0.1510 9 C1 2.2519 -1.2116 -1.9335 C.2 1 noname -0.0162 10 C2 2.5301 0.1378 1.7795 C.2 1 noname 0.0907 11 C3 1.0114 -1.8302 -2.0364 C.2 1 noname 0.0117 12 C4 2.9090 -0.7772 -3.0787 C.2 1 noname 0.0117 13 C5 0.4280 -2.0144 -3.2845 C.2 1 noname -0.0445 14 C6 2.3257 -0.9614 -4.3268 C.2 1 noname -0.0445 15 C7 1.0852 -1.5800 -4.4298 C.2 1 noname -0.0032 16 C8 2.5169 -0.0969 4.1805 C.2 1 noname 0.0366 17 C9 4.3638 1.0216 3.0999 C.2 1 noname 0.0366 18 C10 3.7685 0.5788 4.3176 C.2 1 noname 0.0020 19 C11 1.8357 -0.5848 5.3762 C.3 1 noname 0.0421 20 C12 5.6439 1.7227 3.1337 C.3 1 noname 0.0421 21 H1 0.5291 -2.1489 -1.1960 H 1 noname 0.0639 22 H2 3.8194 -0.3233 -3.0032 H 1 noname 0.0639 23 H3 -0.4823 -2.4683 -3.3601 H 1 noname 0.0639 24 H4 2.8079 -0.6426 -5.1672 H 1 noname 0.0639 25 H5 0.8571 -0.1115 5.4555 H 1 noname 0.0296 26 H6 1.7122 -1.6657 5.3083 H 1 noname 0.0296 27 H7 2.4295 -0.3416 6.2573 H 1 noname 0.0296 28 H8 5.5250 2.7173 2.7038 H 1 noname 0.0296 29 H9 5.9825 1.8113 4.1660 H 1 noname 0.0296 30 H10 6.3801 1.1631 2.5566 H 1 noname 0.0296 31 H11 -0.3337 -2.2004 -5.5274 H 1 noname 0.1242 32 H12 0.3911 -0.8959 -6.0587 H 1 noname 0.1242 33 H13 1.1160 -0.5389 0.7092 H 1 noname 0.1538 @BOND 1 1 18 1 2 2 3 2 3 2 4 2 4 2 5 1 5 2 9 1 6 5 10 1 7 5 33 1 8 6 10 1 9 6 16 2 10 7 10 2 11 7 17 1 12 8 15 1 13 8 31 1 14 8 32 1 15 9 11 2 16 9 12 1 17 11 13 1 18 11 21 1 19 12 14 2 20 12 22 1 21 13 15 2 22 13 23 1 23 14 15 1 24 14 24 1 25 16 18 1 26 16 19 1 27 17 18 2 28 17 20 1 29 19 25 1 30 19 26 1 31 19 27 1 32 20 28 1 33 20 29 1 34 20 30 1 @SUBSTRUCTURE 1 noname 1