@MOLECULE DB07044 31 32 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.9285 -1.6082 0.0000 Br 1 noname -0.0450 2 C1 0.0000 0.0000 0.0000 C.2 1 noname 0.0416 3 C2 1.3900 0.0000 0.0000 C.2 1 noname 0.0622 4 C3 -0.6950 1.2038 0.0000 C.2 1 noname 0.0554 5 O1 2.0650 -1.1691 0.0000 O.3 1 noname -0.2707 6 C4 2.0850 1.2038 0.0000 C.2 1 noname 0.0033 7 O2 -2.0450 1.2038 0.0000 O.3 1 noname -0.2729 8 C5 -0.0000 2.4076 0.0000 C.2 1 noname -0.0046 9 Br2 3.9420 1.2038 0.0000 Br 1 noname -0.0479 10 C6 1.3900 2.4076 0.0000 C.2 1 noname 0.0069 11 C7 -0.6800 3.5853 0.0000 C.2 1 noname 0.0248 12 N1 -0.0425 4.6895 0.0000 N.2 1 noname -0.2690 13 N2 -0.6700 5.7764 0.0000 N.3 1 noname 0.0608 14 C8 -0.0000 6.9369 0.0000 C.2 1 noname 0.0540 15 O3 1.2500 6.9369 0.0000 O.2 1 noname -0.2843 16 C9 -0.6950 8.1406 0.0000 C.2 1 noname -0.0016 17 C10 -0.0000 9.3444 0.0000 C.2 1 noname 0.0109 18 C11 -2.0850 8.1406 0.0000 C.2 1 noname -0.0119 19 C12 -0.6950 10.5482 0.0000 C.2 1 noname -0.0072 20 C13 -2.7800 9.3444 0.0000 C.2 1 noname -0.0372 21 Br3 0.2335 12.1564 0.0000 Br 1 noname -0.0508 22 C14 -2.0850 10.5482 0.0000 C.2 1 noname -0.0156 23 H1 2.2250 -1.4463 0.9051 H 1 noname 0.2182 24 H2 -2.3650 1.2038 0.9051 H 1 noname 0.2182 25 H3 1.9350 3.3515 0.0000 H 1 noname 0.0643 26 H4 -1.7683 3.6462 0.0000 H 1 noname 0.0860 27 H5 -1.6784 5.7192 0.0000 H 1 noname 0.1593 28 H6 1.0900 9.3444 0.0000 H 1 noname 0.0642 29 H7 -2.6300 7.1967 0.0000 H 1 noname 0.0630 30 H8 -3.8700 9.3444 0.0000 H 1 noname 0.0623 31 H9 -2.6300 11.4922 0.0000 H 1 noname 0.0634 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 1 9 6 10 2 10 8 11 1 11 8 10 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 22 1 24 5 23 1 25 7 24 1 26 10 25 1 27 11 26 1 28 13 27 1 29 17 28 1 30 18 29 1 31 20 30 1 32 22 31 1 @SUBSTRUCTURE 1 noname 1