@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3301 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 4.6926 2.5658 1.8575 Br 1 noname -0.0507 2 C1 2.9525 2.9968 2.3626 C.2 1 noname -0.0249 3 C2 1.8614 2.3198 1.7856 C.2 1 noname -0.0324 4 C3 2.7235 4.0039 3.3177 C.2 1 noname -0.0571 5 C4 0.5383 2.6319 2.1677 C.2 1 noname -0.0232 6 C5 1.4083 4.3330 3.6897 C.2 1 noname -0.0547 7 N1 -0.5527 2.0369 1.6187 N.3 1 noname 0.0044 8 C6 0.3232 3.6540 3.1128 C.2 1 noname -0.0553 9 C7 -0.7197 0.7089 1.3598 C.2 1 noname 0.0376 10 N2 0.2461 -0.1870 1.6858 N.2 1 noname -0.2260 11 C8 -1.9089 0.2439 0.7518 C.2 1 noname 0.0141 12 C9 0.1241 -1.5100 1.4449 C.2 1 noname 0.0403 13 C10 -2.0199 -1.1500 0.4928 C.2 1 noname 0.0547 14 C11 -2.9680 1.1030 0.3908 C.2 1 noname -0.0257 15 N3 -0.9999 -1.9669 0.8509 N.2 1 noname -0.2282 16 C12 -3.1820 -1.6669 -0.1340 C.2 1 noname 0.0462 17 C13 -4.1191 0.5880 -0.2240 C.2 1 noname -0.0402 18 O1 -3.4170 -2.9769 -0.4550 O.3 1 noname -0.2660 19 C14 -4.2201 -0.7858 -0.4840 C.2 1 noname -0.0027 20 C15 -2.4710 -4.0359 -0.3020 C.3 1 noname 0.0424 21 H1 2.0254 1.6019 1.0776 H 1 noname 0.0651 22 H2 3.5044 4.5050 3.7427 H 1 noname 0.0634 23 H3 1.2423 5.0691 4.3768 H 1 noname 0.0623 24 H4 -1.3008 2.6190 1.4187 H 1 noname 0.1357 25 H5 -0.6278 3.9061 3.3848 H 1 noname 0.0639 26 H6 0.8711 -2.1540 1.7039 H 1 noname 0.1062 27 H7 -2.9090 2.1061 0.5659 H 1 noname 0.0630 28 H8 -4.8802 1.2161 -0.4860 H 1 noname 0.0623 29 H9 -5.0602 -1.1488 -0.9380 H 1 noname 0.0650 30 H10 -2.9161 -4.9549 -0.6839 H 1 noname 0.0535 31 H11 -1.5651 -3.8219 -0.8689 H 1 noname 0.0535 32 H12 -2.2281 -4.1769 0.7521 H 1 noname 0.0535 @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 1 19 11 14 2 20 12 15 2 21 12 26 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 27 1 26 16 18 1 27 16 19 1 28 17 19 2 29 17 28 1 30 18 20 1 31 19 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1