@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3308 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 2.7286 4.9329 3.5218 Br 1 noname -0.0490 2 C1 3.8396 4.8299 2.0258 C.2 1 noname -0.0231 3 C2 3.5035 4.0410 0.8998 C.2 1 noname -0.0062 4 C3 5.0455 5.5590 2.0378 C.2 1 noname -0.0373 5 N1 2.3265 3.3590 0.8729 N.3 1 noname 0.0135 6 C4 4.3755 4.0220 -0.2101 C.2 1 noname -0.0503 7 C5 5.9115 5.5180 0.9339 C.2 1 noname -0.0753 8 C6 2.1584 2.0510 0.5299 C.2 1 noname 0.0583 9 C7 5.5755 4.7511 -0.1920 C.2 1 noname -0.0603 10 N2 3.2214 1.2811 0.1799 N.2 1 noname -0.2173 11 C8 0.8734 1.4690 0.5479 C.2 1 noname 0.0031 12 C9 3.1003 -0.0218 -0.1599 C.2 1 noname 0.0594 13 C10 0.7683 0.1040 0.1880 C.2 1 noname 0.0250 14 C11 -0.3056 2.1581 0.8960 C.2 1 noname 0.0256 15 N3 1.8753 -0.5958 -0.1529 N.2 1 noname -0.2354 16 C12 -0.4827 -0.5358 0.1800 C.2 1 noname 0.0085 17 N4 -1.4957 1.5091 0.8770 N.2 1 noname -0.2577 18 C13 -1.6208 0.2031 0.5351 C.2 1 noname 0.0377 19 N5 -2.8338 -0.3627 0.5402 N.3 1 noname -0.1172 20 H1 5.3005 6.1270 2.8479 H 1 noname 0.0635 21 H2 1.5414 3.8400 1.1749 H 1 noname 0.1357 22 H3 4.1364 3.4771 -1.0390 H 1 noname 0.0639 23 H4 6.7835 6.0491 0.9479 H 1 noname 0.0623 24 H5 6.2004 4.7261 -0.9980 H 1 noname 0.0623 25 H6 3.9233 -0.5668 -0.4179 H 1 noname 0.1062 26 H7 -0.2787 3.1422 1.1630 H 1 noname 0.0848 27 H8 -0.5598 -1.5198 -0.0808 H 1 noname 0.0679 28 H9 -2.9389 -1.2957 0.2962 H 1 noname 0.1257 29 H10 -3.6089 0.1642 0.7882 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 20 1 8 5 8 1 9 5 21 1 10 6 9 2 11 6 22 1 12 7 9 1 13 7 23 1 14 8 10 2 15 8 11 1 16 9 24 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 25 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 26 1 26 16 18 1 27 16 27 1 28 17 18 2 29 18 19 1 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1