@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3620 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 5.2877 3.6112 6.2593 Br 1 noname -0.0507 2 C1 4.3567 4.3662 4.8343 C.2 1 noname -0.0248 3 C2 3.3306 3.6423 4.1984 C.2 1 noname -0.0318 4 C3 4.6716 5.6653 4.3933 C.2 1 noname -0.0565 5 C4 2.6246 4.2023 3.1114 C.2 1 noname -0.0231 6 C5 3.9606 6.2364 3.3253 C.2 1 noname -0.0547 7 N1 1.6065 3.5664 2.4754 N.3 1 noname 0.0157 8 C6 2.9395 5.5084 2.6914 C.2 1 noname -0.0547 9 C7 1.5425 2.2514 2.1415 C.2 1 noname 0.0861 10 N2 2.5494 1.3784 2.4095 N.2 1 noname -0.2094 11 C8 0.3934 1.7834 1.4805 C.2 1 noname 0.0416 12 C9 2.4854 0.0684 2.0716 C.2 1 noname 0.0612 13 N3 -0.6515 2.5935 1.1686 N.2 1 noname -0.2366 14 C10 0.3463 0.4135 1.1376 C.2 1 noname 0.0068 15 N4 1.3843 -0.4024 1.4396 N.2 1 noname -0.2380 16 C11 -1.7656 2.1475 0.5316 C.2 1 noname 0.0331 17 C12 -0.7956 -0.0744 0.4796 C.2 1 noname 0.0006 18 N5 -2.7797 2.9886 0.2387 N.3 1 noname -0.1103 19 C13 -1.8586 0.7916 0.1737 C.2 1 noname -0.0193 20 C14 -2.7517 4.3686 0.5647 C.3 1 noname -0.0101 21 H1 3.0896 2.7073 4.5294 H 1 noname 0.0651 22 H2 5.4126 6.2014 4.8463 H 1 noname 0.0634 23 H3 4.1845 7.1804 3.0104 H 1 noname 0.0623 24 H4 0.8585 4.1164 2.1915 H 1 noname 0.1358 25 H5 2.4265 5.9345 1.9174 H 1 noname 0.0639 26 H6 3.2604 -0.5584 2.2906 H 1 noname 0.1062 27 H7 -0.8537 -1.0593 0.2226 H 1 noname 0.0647 28 H8 -3.5597 2.6356 -0.2172 H 1 noname 0.1292 29 H9 -2.6867 0.4356 -0.3042 H 1 noname 0.0656 30 H10 -3.6748 4.8367 0.2228 H 1 noname 0.0396 31 H11 -2.6667 4.4967 1.6458 H 1 noname 0.0396 32 H12 -1.9047 4.8517 0.0748 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 22 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 8 25 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 26 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 1 26 16 19 2 27 17 19 1 28 17 27 1 29 18 20 1 30 18 28 1 31 19 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1