@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3785 27 30 1 SMALL USER_CHARGES @ATOM 1 Br1 3.8428 -3.6596 3.7512 Br 1 noname -0.0507 2 C1 3.0637 -3.4716 2.0712 C.2 1 noname -0.0248 3 C2 2.1937 -2.3954 1.8122 C.2 1 noname -0.0320 4 C3 3.3367 -4.4086 1.0572 C.2 1 noname -0.0567 5 C4 1.6026 -2.2404 0.5392 C.2 1 noname -0.0232 6 C5 2.7396 -4.2705 -0.2067 C.2 1 noname -0.0547 7 N1 0.7325 -1.2413 0.2383 N.3 1 noname 0.0132 8 C6 1.8726 -3.1933 -0.4616 C.2 1 noname -0.0549 9 C7 0.8415 0.0627 0.5973 C.2 1 noname 0.0838 10 N2 1.8845 0.5508 1.3234 N.2 1 noname -0.2111 11 C8 -0.1595 0.9558 0.1894 C.2 1 noname 0.0436 12 C9 1.9884 1.8599 1.6694 C.2 1 noname 0.0700 13 S1 -1.5756 0.5688 -0.7425 S.3 1 noname -0.1515 14 C10 -0.0256 2.2969 0.5604 C.2 1 noname 0.1034 15 N3 1.0273 2.7360 1.2855 N.2 1 noname -0.2163 16 C11 -1.9787 2.2510 -0.6224 C.2 1 noname 0.1035 17 C12 -1.0927 3.0310 0.0775 C.2 1 noname 0.1101 18 N4 -3.0168 2.9411 -1.1024 N.2 1 noname -0.1821 19 S2 -1.5127 4.7011 0.1815 S.3 1 noname -0.1464 20 C13 -2.9038 4.2391 -0.7573 C.2 1 noname 0.0844 21 H1 1.9816 -1.7244 2.5513 H 1 noname 0.0651 22 H2 3.9637 -5.1945 1.2333 H 1 noname 0.0634 23 H3 2.9335 -4.9525 -0.9397 H 1 noname 0.0623 24 H4 -0.0204 -1.4753 -0.3266 H 1 noname 0.1357 25 H5 1.4415 -3.1053 -1.3826 H 1 noname 0.0639 26 H6 2.7864 2.1829 2.2165 H 1 noname 0.1062 27 H7 -3.6059 4.9242 -1.0373 H 1 noname 0.0959 @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 1 23 14 17 1 24 14 15 1 25 16 18 1 26 16 17 2 27 17 19 1 28 18 20 2 29 19 20 1 30 20 27 1 @SUBSTRUCTURE 1 noname 1