@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3617 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 4.0470 4.3995 7.0457 Br 1 noname -0.0507 2 C1 3.8330 4.6435 5.2128 C.2 1 noname -0.0248 3 C2 2.7670 4.0206 4.5369 C.2 1 noname -0.0318 4 C3 4.7359 5.4526 4.4979 C.2 1 noname -0.0565 5 C4 2.6039 4.2026 3.1500 C.2 1 noname -0.0231 6 C5 4.5728 5.6386 3.1150 C.2 1 noname -0.0547 7 N1 1.5699 3.6207 2.5031 N.3 1 noname 0.0157 8 C6 3.5068 5.0166 2.4421 C.2 1 noname -0.0547 9 C7 1.5838 2.3508 2.0282 C.2 1 noname 0.0861 10 N2 2.6727 1.5479 2.1622 N.2 1 noname -0.2094 11 C8 0.4418 1.8548 1.3762 C.2 1 noname 0.0413 12 C9 2.6997 0.2800 1.6873 C.2 1 noname 0.0612 13 N3 -0.6861 2.5949 1.2073 N.2 1 noname -0.2381 14 C10 0.4928 0.5289 0.8893 C.2 1 noname 0.0061 15 N4 1.6107 -0.2179 1.0553 N.2 1 noname -0.2381 16 C11 -1.7871 2.1129 0.5804 C.2 1 noname 0.0319 17 C12 -0.6372 0.0100 0.2354 C.2 1 noname 0.0002 18 N5 -2.8642 2.8980 0.4525 N.3 1 noname -0.1183 19 C13 -1.7872 0.8010 0.0765 C.2 1 noname -0.0207 20 H1 2.1050 3.4337 5.0479 H 1 noname 0.0651 21 H2 5.5128 5.9106 4.9769 H 1 noname 0.0634 22 H3 5.2278 6.2256 2.5981 H 1 noname 0.0623 23 H4 0.7659 4.1457 2.3621 H 1 noname 0.1358 24 H5 3.3928 5.1567 1.4372 H 1 noname 0.0639 25 H6 3.5346 -0.2949 1.8043 H 1 noname 0.1062 26 H7 -0.6242 -0.9448 -0.1254 H 1 noname 0.0647 27 H8 -2.8462 3.8000 0.8065 H 1 noname 0.1257 28 H9 -3.6602 2.5660 0.0086 H 1 noname 0.1257 29 H10 -2.6092 0.4251 -0.3973 H 1 noname 0.0656 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 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 25 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 26 1 29 18 27 1 30 18 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1