@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3579 30 33 1 SMALL USER_CHARGES @ATOM 1 Br1 7.8024 4.2904 -2.0998 Br 1 noname -0.0507 2 C1 6.6063 4.4485 -0.6817 C.2 1 noname -0.0249 3 C2 5.5022 3.5795 -0.5877 C.2 1 noname -0.0323 4 C3 6.7992 5.4405 0.2983 C.2 1 noname -0.0570 5 C4 4.5941 3.6865 0.4883 C.2 1 noname -0.0232 6 C5 5.8902 5.5636 1.3614 C.2 1 noname -0.0547 7 N1 3.4981 2.8946 0.6194 N.3 1 noname 0.0066 8 C6 4.7911 4.6936 1.4524 C.2 1 noname -0.0552 9 C7 3.4330 1.5466 0.4264 C.2 1 noname 0.0515 10 N2 4.5370 0.8406 0.0714 N.2 1 noname -0.2265 11 C8 2.2119 0.8606 0.6124 C.2 1 noname 0.0019 12 C9 4.5229 -0.4973 -0.1224 C.2 1 noname 0.0549 13 C10 2.2219 -0.5493 0.4025 C.2 1 noname 0.0599 14 C11 1.0078 1.5057 0.9915 C.2 1 noname 0.0157 15 N3 3.3668 -1.1762 0.0435 N.2 1 noname -0.2365 16 C12 1.0468 -1.3133 0.5645 C.2 1 noname 0.0520 17 C13 -0.1431 0.7197 1.1465 C.2 1 noname -0.0146 18 C14 -0.1282 -0.6482 0.9395 C.2 1 noname 0.0651 19 N4 -1.3972 1.0187 1.4876 N.3 1 noname 0.0253 20 N5 -1.3683 -1.1012 1.1655 N.2 1 noname -0.1496 21 N6 -2.1003 -0.0742 1.4916 N.2 1 noname -0.2135 22 H1 5.3522 2.8695 -1.3056 H 1 noname 0.0651 23 H2 7.5942 6.0786 0.2413 H 1 noname 0.0634 24 H3 6.0271 6.2876 2.0684 H 1 noname 0.0623 25 H4 2.6890 3.3306 0.9274 H 1 noname 0.1357 26 H5 4.1340 4.7937 2.2285 H 1 noname 0.0639 27 H6 5.3759 -0.9883 -0.3914 H 1 noname 0.1062 28 H7 0.9648 2.5128 1.1505 H 1 noname 0.0651 29 H8 1.0497 -2.3223 0.4145 H 1 noname 0.0669 30 H9 -1.7313 1.9048 1.6987 H 1 noname 0.1773 @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 29 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 1 32 19 30 1 33 20 21 2 @SUBSTRUCTURE 1 noname 1