@MOLECULE 102092035 31 31 1 SMALL USER_CHARGES @ATOM 1 Br1 -2.7774 1.3436 -0.1268 Br 1 noname -0.0504 2 O1 3.2025 1.3167 0.1635 O.3 1 noname -0.2671 3 O2 1.8317 3.6804 0.3665 O.3 1 noname -0.2674 4 N1 -2.0083 -2.9728 0.8709 N.3 1 noname -0.3276 5 C1 -0.9550 -1.1168 -0.3188 C.3 1 noname 0.0213 6 C2 -1.2794 -1.7182 1.0502 C.3 1 noname 0.0052 7 C3 -0.2271 0.1361 -0.1398 C.2 1 noname -0.0333 8 C4 0.0209 -1.9878 1.8099 C.3 1 noname -0.0497 9 C5 1.1612 0.1299 -0.0724 C.2 1 noname -0.0165 10 C6 -0.9226 1.3352 -0.0368 C.2 1 noname -0.0294 11 C7 1.8541 1.3227 0.0980 C.2 1 noname 0.0267 12 C8 1.1587 2.5218 0.2010 C.2 1 noname 0.0255 13 C9 -0.2296 2.5281 0.1336 C.2 1 noname 0.0015 14 C10 3.6101 1.1626 1.5150 C.3 1 noname 0.0424 15 C11 2.1328 4.2385 -0.9040 C.3 1 noname 0.0424 16 H1 -1.8814 -0.9247 -0.8601 H 1 noname 0.0332 17 H2 -0.3408 -1.8159 -0.8864 H 1 noname 0.0332 18 H3 -1.8936 -1.0191 1.6178 H 1 noname 0.0462 19 H4 0.5643 -1.0524 1.9436 H 1 noname 0.0246 20 H5 -0.2102 -2.4162 2.7852 H 1 noname 0.0246 21 H6 0.6351 -2.6869 1.2424 H 1 noname 0.0246 22 H7 1.6715 -0.7501 -0.1480 H 1 noname 0.0654 23 H8 -2.8769 -2.7927 0.3634 H 1 noname 0.1186 24 H9 -2.2250 -3.3745 1.7853 H 1 noname 0.1186 25 H10 -0.7399 3.4080 0.2092 H 1 noname 0.0663 26 H11 4.6988 1.1577 1.5678 H 1 noname 0.0535 27 H12 3.2231 0.2217 1.9062 H 1 noname 0.0535 28 H13 3.2213 1.9902 2.1083 H 1 noname 0.0535 29 H14 2.6762 5.1739 -0.7704 H 1 noname 0.0535 30 H15 1.2064 4.4306 -1.4453 H 1 noname 0.0535 31 H16 2.7470 3.5394 -1.4716 H 1 noname 0.0535 @BOND 1 1 10 1 2 2 11 1 3 2 14 1 4 3 12 1 5 3 15 1 6 6 4 1 7 4 23 1 8 4 24 1 9 5 6 1 10 5 7 1 11 5 16 1 12 5 17 1 13 6 8 1 14 6 18 1 15 7 9 2 16 7 10 1 17 8 19 1 18 8 20 1 19 8 21 1 20 9 11 1 21 9 22 1 22 10 13 2 23 11 12 2 24 12 13 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @SUBSTRUCTURE 1 noname 1