@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3296 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 2.7936 4.6299 6.2934 Br 1 noname -0.0507 2 C1 2.5846 4.9120 4.4654 C.2 1 noname -0.0249 3 C2 1.6595 4.1450 3.7325 C.2 1 noname -0.0324 4 C3 3.3475 5.8971 3.8104 C.2 1 noname -0.0570 5 C4 1.4994 4.3461 2.3445 C.2 1 noname -0.0232 6 C5 3.1795 6.1161 2.4335 C.2 1 noname -0.0547 7 N1 0.6043 3.6531 1.5935 N.3 1 noname 0.0063 8 C6 2.2554 5.3471 1.7055 C.2 1 noname -0.0552 9 C7 0.3703 2.3112 1.6326 C.2 1 noname 0.0519 10 N2 1.0743 1.5062 2.4706 N.2 1 noname -0.2105 11 C8 -0.5986 1.7332 0.7836 C.2 1 noname 0.0199 12 C9 0.8822 0.1692 2.5347 C.2 1 noname 0.0552 13 C10 -0.7807 0.3312 0.8677 C.2 1 noname 0.0568 14 C11 -1.3827 2.4713 -0.1273 C.2 1 noname 0.0038 15 N3 -0.0418 -0.4036 1.7327 N.2 1 noname -0.2204 16 C12 -1.7298 -0.3096 0.0517 C.2 1 noname 0.0653 17 C13 -2.3278 1.8213 -0.9372 C.2 1 noname 0.0260 18 C14 -2.5178 0.4223 -0.8631 C.2 1 noname 0.0534 19 N4 -3.4399 -0.2035 -1.6570 N.2 1 noname -0.0120 20 O1 -4.1000 0.3995 -2.4620 O.2 1 noname -0.1444 21 O2 -3.6370 -1.3915 -1.5890 O.3 1 noname -0.1444 22 H1 1.0944 3.4401 4.2085 H 1 noname 0.0651 23 H2 4.0225 6.4601 4.3295 H 1 noname 0.0634 24 H3 3.7285 6.8352 1.9605 H 1 noname 0.0623 25 H4 0.1133 4.1632 0.9316 H 1 noname 0.1357 26 H5 2.1393 5.5162 0.7056 H 1 noname 0.0639 27 H6 1.4301 -0.3996 3.1798 H 1 noname 0.1062 28 H7 -1.2737 3.4823 -0.2092 H 1 noname 0.0631 29 H8 -1.8468 -1.3206 0.1248 H 1 noname 0.0670 30 H9 -2.8848 2.3744 -1.5891 H 1 noname 0.0647 @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 18 2 29 17 30 1 30 18 19 1 31 19 20 2 32 19 21 1 @SUBSTRUCTURE 1 noname 1