@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3578 31 34 1 SMALL USER_CHARGES @ATOM 1 Br1 -5.7994 6.5040 6.5040 Br 1 noname -0.0507 2 C1 -5.1484 6.8260 4.7899 C.2 1 noname -0.0249 3 C2 -4.4664 5.8120 4.0909 C.2 1 noname -0.0324 4 C3 -5.3315 8.0852 4.1899 C.2 1 noname -0.0570 5 C4 -3.9754 6.0441 2.7868 C.2 1 noname -0.0232 6 C5 -4.8295 8.3293 2.8999 C.2 1 noname -0.0547 7 N1 -3.2864 5.1111 2.0788 N.3 1 noname 0.0064 8 C6 -4.1505 7.3142 2.2058 C.2 1 noname -0.0552 9 C7 -3.6025 3.7930 1.9449 C.2 1 noname 0.0512 10 N2 -4.7156 3.2820 2.5340 N.2 1 noname -0.2206 11 C8 -2.7794 2.9380 1.1788 C.2 1 noname 0.0165 12 C9 -5.0737 1.9830 2.4280 C.2 1 noname 0.0544 13 C10 -3.1775 1.5750 1.0869 C.2 1 noname 0.0665 14 C11 -1.6014 3.3731 0.5178 C.2 1 noname -0.0060 15 N3 -4.3007 1.1420 1.7070 N.2 1 noname -0.2233 16 C12 -2.3806 0.6899 0.3409 C.2 1 noname 0.0423 17 C13 -0.8154 2.4721 -0.2271 C.2 1 noname -0.0254 18 N4 -2.5236 -0.6240 0.1019 N.2 1 noname -0.2210 19 C14 -1.2275 1.1340 -0.2980 C.2 1 noname -0.0398 20 C15 -1.4766 -0.9770 -0.6689 C.2 1 noname -0.0434 21 N5 -0.6866 0.0820 -0.9160 N.3 1 noname -0.0386 22 H1 -4.3195 4.9020 4.5310 H 1 noname 0.0651 23 H2 -5.8246 8.8303 4.6850 H 1 noname 0.0634 24 H3 -4.9565 9.2454 2.4689 H 1 noname 0.0623 25 H4 -2.5144 5.4291 1.5878 H 1 noname 0.1357 26 H5 -3.7875 7.5023 1.2698 H 1 noname 0.0639 27 H6 -5.9178 1.6410 2.8881 H 1 noname 0.1062 28 H7 -1.3064 4.3482 0.5759 H 1 noname 0.0631 29 H8 0.0315 2.7852 -0.7011 H 1 noname 0.0643 30 H9 -1.3046 -1.9210 -1.0159 H 1 noname 0.1013 31 H10 0.1263 0.0811 -1.4449 H 1 noname 0.1537 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 27 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 28 1 26 16 18 1 27 16 19 1 28 17 19 2 29 17 29 1 30 18 20 2 31 19 21 1 32 20 21 1 33 20 30 1 34 21 31 1 @SUBSTRUCTURE 1 noname 1