@MOLECULE DB02973 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 -2.9894 -1.0966 2.7735 Br 1 noname -0.0508 2 C1 -1.8706 -0.1568 1.6275 C.2 1 noname -0.0116 3 C2 -0.6804 -0.7872 1.1486 C.2 1 noname 0.0087 4 C3 -2.2251 1.1759 1.2503 C.2 1 noname -0.0192 5 C4 0.1373 -0.0013 0.2847 C.2 1 noname 0.0624 6 C5 -1.4063 1.9365 0.3668 C.2 1 noname -0.0018 7 C6 1.3138 -0.3012 -0.3019 C.2 1 noname 0.1316 8 C7 -0.2038 1.3161 -0.0931 C.2 1 noname 0.0460 9 N1 1.8987 -1.4339 -0.2775 N.2 1 noname -0.1318 10 C8 1.7931 0.8917 -0.9638 C.2 1 noname 0.1587 11 N2 0.7611 1.8209 -0.8219 N.2 1 noname -0.1462 12 N3 2.6050 -1.7760 -1.2117 N.2 1 noname -0.1624 13 O1 2.8916 1.0552 -1.5376 O.2 1 noname -0.2453 14 C9 3.2037 -2.9352 -1.1866 C.2 1 noname 0.0373 15 C10 4.0083 -3.3250 -2.2510 C.2 1 noname 0.0182 16 C11 3.0368 -3.7803 -0.0957 C.2 1 noname 0.0182 17 C12 4.6460 -4.5598 -2.2243 C.2 1 noname 0.0296 18 C13 3.6745 -5.0150 -0.0691 C.2 1 noname 0.0296 19 C14 4.4791 -5.4048 -1.1334 C.2 1 noname 0.0300 20 S1 5.2729 -6.9416 -1.1002 S 1 noname -0.1211 21 O2 5.5872 -7.3434 0.4057 O.2 1 noname -0.1997 22 O3 4.3286 -8.0401 -1.7558 O.2 1 noname -0.1997 23 N4 6.7538 -6.8460 -1.9933 N.3 1 noname -0.0107 24 H1 -0.4123 -1.8067 1.4257 H 1 noname 0.0642 25 H2 -3.1386 1.6213 1.6445 H 1 noname 0.0635 26 H3 -1.6862 2.9436 0.0578 H 1 noname 0.0645 27 H4 4.1392 -2.6624 -3.1065 H 1 noname 0.0646 28 H5 2.4058 -3.4746 0.7389 H 1 noname 0.0646 29 H6 5.2770 -4.8654 -3.0589 H 1 noname 0.0640 30 H7 3.5436 -5.6777 0.7864 H 1 noname 0.0640 31 H8 7.2419 -7.6909 -2.2537 H 1 noname 0.1404 32 H9 7.1292 -5.9452 -2.2537 H 1 noname 0.1404 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 10 13 2 14 10 11 1 15 12 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 18 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 3 24 1 27 4 25 1 28 6 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 23 31 1 34 23 32 1 @SUBSTRUCTURE 1 noname 1