@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3548 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 4.6224 5.4963 3.9237 Br 1 noname -0.0507 2 C1 3.8864 5.1803 2.2438 C.2 1 noname -0.0249 3 C2 2.6523 4.5124 2.1288 C.2 1 noname -0.0323 4 C3 4.5593 5.6084 1.0839 C.2 1 noname -0.0570 5 C4 2.0943 4.2674 0.8589 C.2 1 noname -0.0232 6 C5 4.0013 5.3695 -0.1830 C.2 1 noname -0.0547 7 N1 0.9043 3.6345 0.7510 N.3 1 noname 0.0082 8 C6 2.7703 4.7024 -0.2969 C.2 1 noname -0.0552 9 C7 0.7622 2.2845 0.6771 C.2 1 noname 0.0618 10 N2 1.8562 1.4786 0.6991 N.2 1 noname -0.2523 11 C8 -0.5197 1.7006 0.5761 C.2 1 noname -0.0291 12 C9 1.7711 0.1317 0.6252 C.2 1 noname 0.0668 13 C10 -0.5797 0.2897 0.5002 C.2 1 noname 0.0787 14 C11 -1.7197 2.4406 0.5482 C.2 1 noname 0.0553 15 N3 0.5551 -0.4481 0.5273 N.2 1 noname -0.2613 16 C12 -1.8228 -0.3551 0.3983 C.2 1 noname 0.0175 17 C13 -2.9818 1.8087 0.4483 C.2 1 noname 0.0373 18 C14 -3.0128 0.3928 0.3723 C.2 1 noname 0.0692 19 N4 -4.1208 2.5757 0.4283 N.2 1 noname -0.0121 20 N5 -4.1649 -0.2950 0.2734 N.3 1 noname -0.1322 21 O1 -5.2258 2.1078 0.3464 O.2 1 noname -0.1434 22 O2 -4.0788 3.7788 0.4934 O.3 1 noname -0.1434 23 H1 2.1563 4.1984 2.9649 H 1 noname 0.0651 24 H2 5.4552 6.0944 1.1539 H 1 noname 0.0634 25 H3 4.4912 5.6815 -1.0219 H 1 noname 0.0623 26 H4 0.1052 4.1825 0.7280 H 1 noname 0.1357 27 H5 2.3702 4.5305 -1.2198 H 1 noname 0.0639 28 H6 2.6160 -0.4401 0.6443 H 1 noname 0.1062 29 H7 -1.6808 3.4597 0.6042 H 1 noname 0.0655 30 H8 -1.8579 -1.3741 0.3443 H 1 noname 0.0662 31 H9 -5.0149 0.1729 0.2514 H 1 noname 0.1243 32 H10 -4.1499 -1.2630 0.2224 H 1 noname 0.1243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 25 1 12 7 9 1 13 7 26 1 14 8 27 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 28 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 29 1 26 16 18 1 27 16 30 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 22 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1