@MOLECULE DB07319 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 3.9420 1.2038 0.0000 Br 1 noname -0.0500 2 C1 2.0850 1.2038 0.0000 C.2 1 noname 0.0201 3 C2 1.3900 2.4076 0.0000 C.2 1 noname 0.0122 4 C3 1.3900 0.0000 0.0000 C.2 1 noname -0.0087 5 C4 2.0850 3.6113 0.0000 C.2 1 noname 0.0793 6 C5 -0.0000 2.4076 0.0000 C.2 1 noname 0.0007 7 C6 0.0000 0.0000 0.0000 C.2 1 noname -0.0193 8 N1 1.4150 4.7718 0.0000 N.2 1 noname -0.2457 9 N2 3.4250 3.6113 0.0000 N.2 1 noname -0.2457 10 C7 -0.6950 1.2038 0.0000 C.2 1 noname -0.0269 11 C8 -0.6950 -1.2038 0.0000 C.2 1 noname -0.0436 12 C9 2.0850 5.9323 0.0000 C.2 1 noname 0.0937 13 C10 4.0950 4.7718 0.0000 C.2 1 noname 0.0937 14 C11 -2.0850 1.2038 0.0000 C.2 1 noname -0.0459 15 C12 -2.0850 -1.2038 0.0000 C.2 1 noname -0.0566 16 N3 3.4250 5.9323 0.0000 N.2 1 noname -0.2345 17 N4 1.4150 7.0927 0.0000 N.3 1 noname -0.0766 18 N5 5.4350 4.7718 0.0000 N.3 1 noname -0.0766 19 C13 -2.7800 0.0000 0.0000 C.2 1 noname -0.0568 20 H1 1.9350 -0.9440 0.0000 H 1 noname 0.0641 21 H2 -0.5450 3.3515 0.0000 H 1 noname 0.0637 22 H3 -0.1500 -2.1477 0.0000 H 1 noname 0.0629 23 H4 -2.6300 2.1477 0.0000 H 1 noname 0.0629 24 H5 -2.6300 -2.1477 0.0000 H 1 noname 0.0622 25 H6 1.9200 7.9674 0.0000 H 1 noname 0.1273 26 H7 0.4050 7.0927 0.0000 H 1 noname 0.1273 27 H8 5.9400 3.8971 0.0000 H 1 noname 0.1273 28 H9 5.9400 5.6465 0.0000 H 1 noname 0.1273 29 H10 -3.8700 0.0000 0.0000 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 1 19 13 16 1 20 14 19 1 21 15 19 2 22 4 20 1 23 6 21 1 24 11 22 1 25 14 23 1 26 15 24 1 27 17 25 1 28 17 26 1 29 18 27 1 30 18 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1