@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3686 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 5.8007 4.1284 3.3369 Br 1 noname -0.0507 2 C1 4.4177 4.6275 2.1950 C.2 1 noname -0.0248 3 C2 3.3637 3.7335 1.9291 C.2 1 noname -0.0318 4 C3 4.4197 5.9025 1.5980 C.2 1 noname -0.0565 5 C4 2.3137 4.1006 1.0591 C.2 1 noname -0.0231 6 C5 3.3697 6.2805 0.7461 C.2 1 noname -0.0547 7 N1 1.2587 3.2916 0.7832 N.3 1 noname 0.0161 8 C6 2.3186 5.3856 0.4832 C.2 1 noname -0.0547 9 C7 1.3006 1.9577 0.5252 C.2 1 noname 0.0909 10 N2 2.4636 1.2548 0.5103 N.2 1 noname -0.2087 11 C8 0.0946 1.2888 0.2482 C.2 1 noname 0.0676 12 C9 2.5095 -0.0721 0.2453 C.2 1 noname 0.0629 13 N3 -1.1043 1.9238 0.2383 N.2 1 noname -0.1616 14 C10 0.1686 -0.0930 -0.0246 C.2 1 noname 0.0497 15 N4 1.3605 -0.7360 -0.0206 N.2 1 noname -0.2262 16 C11 -2.2553 1.2629 -0.0296 C.2 1 noname 0.1316 17 C12 -1.0364 -0.7550 -0.2995 C.2 1 noname 0.0684 18 O1 -3.4244 1.9559 -0.0246 O.3 1 noname -0.2083 19 N5 -2.2044 -0.0670 -0.2946 N.2 1 noname -0.1755 20 C13 -4.6514 1.2800 -0.3075 C.3 1 noname 0.0456 21 H1 3.3537 2.8136 2.3711 H 1 noname 0.0651 22 H2 5.1786 6.5605 1.7831 H 1 noname 0.0634 23 H3 3.3686 7.2075 0.3182 H 1 noname 0.0623 24 H4 0.3877 3.7147 0.7182 H 1 noname 0.1358 25 H5 1.5586 5.6726 -0.1347 H 1 noname 0.0639 26 H6 3.4015 -0.5660 0.2453 H 1 noname 0.1062 27 H7 -1.0374 -1.7550 -0.5045 H 1 noname 0.0864 28 H8 -5.4694 1.9980 -0.2595 H 1 noname 0.0536 29 H9 -4.6194 0.8440 -1.3075 H 1 noname 0.0536 30 H10 -4.8264 0.4930 0.4284 H 1 noname 0.0536 @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 2 19 11 14 1 20 12 15 2 21 12 26 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 27 1 29 18 20 1 30 20 28 1 31 20 29 1 32 20 30 1 @SUBSTRUCTURE 1 noname 1