@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3298 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 5.7552 4.6910 0.8839 Br 1 noname -0.0507 2 C1 4.1053 4.9290 1.7129 C.2 1 noname -0.0249 3 C2 2.9973 4.1561 1.3170 C.2 1 noname -0.0324 4 C3 3.9593 5.8840 2.7359 C.2 1 noname -0.0570 5 C4 1.7443 4.3231 1.9470 C.2 1 noname -0.0232 6 C5 2.7113 6.0680 3.3549 C.2 1 noname -0.0547 7 N1 0.6403 3.6202 1.5851 N.3 1 noname 0.0059 8 C6 1.6083 5.2941 2.9570 C.2 1 noname -0.0552 9 C7 0.5693 2.2753 1.3751 C.2 1 noname 0.0439 10 N2 1.6641 1.4884 1.5392 N.2 1 noname -0.2404 11 C8 -0.6526 1.6774 0.9972 C.2 1 noname -0.0141 12 C9 1.6381 0.1496 1.3522 C.2 1 noname 0.0484 13 C10 -0.6546 0.2725 0.8083 C.2 1 noname 0.0542 14 C11 -1.8496 2.3984 0.8003 C.2 1 noname -0.0078 15 N3 0.4792 -0.4432 0.9893 N.2 1 noname -0.2500 16 C12 -1.8366 -0.3883 0.4323 C.2 1 noname 0.0261 17 C13 -3.0255 1.7295 0.4223 C.2 1 noname -0.0146 18 C14 -3.0286 0.3306 0.2364 C.2 1 noname 0.0263 19 O1 -4.1336 -0.3842 -0.1274 O.3 1 noname -0.2743 20 C15 -5.4016 0.2297 -0.3694 C.3 1 noname 0.0423 21 H1 3.0962 3.4712 0.5671 H 1 noname 0.0651 22 H2 4.7542 6.4520 3.0339 H 1 noname 0.0634 23 H3 2.6052 6.7641 4.0930 H 1 noname 0.0623 24 H4 -0.1866 4.1202 1.5131 H 1 noname 0.1357 25 H5 0.7043 5.4362 3.4110 H 1 noname 0.0639 26 H6 2.4830 -0.4062 1.4842 H 1 noname 0.1062 27 H7 -1.8746 3.4104 0.9273 H 1 noname 0.0631 28 H8 -1.8317 -1.4002 0.2994 H 1 noname 0.0673 29 H9 -3.8805 2.2675 0.2843 H 1 noname 0.0650 30 H10 -6.1196 -0.5421 -0.6433 H 1 noname 0.0535 31 H11 -5.7546 0.7367 0.5295 H 1 noname 0.0535 32 H12 -5.3236 0.9457 -1.1893 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 28 1 28 17 18 2 29 17 29 1 30 18 19 1 31 19 20 1 32 20 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1