@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3600 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 0.0879 9.4390 3.3451 Br 1 noname -0.0507 2 C1 -0.6801 7.8780 4.0062 C.2 1 noname -0.0249 3 C2 -1.2162 6.9230 3.1202 C.2 1 noname -0.0323 4 C3 -0.7242 7.6440 5.3933 C.2 1 noname -0.0570 5 C4 -1.8082 5.7401 3.6123 C.2 1 noname -0.0232 6 C5 -1.2952 6.4601 5.8894 C.2 1 noname -0.0547 7 N1 -2.3203 4.7761 2.8033 N.3 1 noname 0.0078 8 C6 -1.8293 5.5111 5.0014 C.2 1 noname -0.0552 9 C7 -3.1174 4.9641 1.7153 C.2 1 noname 0.0599 10 N2 -3.4955 6.2142 1.3373 N.2 1 noname -0.2180 11 C8 -3.5785 3.8561 0.9693 C.2 1 noname 0.0179 12 C9 -4.2906 6.4493 0.2693 C.2 1 noname 0.0598 13 C10 -4.4086 4.1312 -0.1446 C.2 1 noname 0.0094 14 C11 -3.2545 2.5181 1.2773 C.2 1 noname -0.0029 15 N3 -4.7386 5.4053 -0.4626 N.2 1 noname -0.2372 16 C12 -4.8876 3.0612 -0.9186 C.2 1 noname 0.0385 17 C13 -3.7625 1.4881 0.4693 C.2 1 noname 0.0331 18 N4 -4.5537 1.7892 -0.5895 N.2 1 noname -0.2528 19 N5 -3.4786 0.2061 0.7314 N.3 1 noname -0.1182 20 H1 -1.1732 7.0851 2.1132 H 1 noname 0.0651 21 H2 -0.3392 8.3271 6.0474 H 1 noname 0.0634 22 H3 -1.3203 6.2881 6.8945 H 1 noname 0.0623 23 H4 -2.1323 3.8591 3.0553 H 1 noname 0.1357 24 H5 -2.2384 4.6521 5.3715 H 1 noname 0.0639 25 H6 -4.5486 7.4044 0.0183 H 1 noname 0.1062 26 H7 -2.6585 2.2912 2.0744 H 1 noname 0.0664 27 H8 -5.4867 3.2373 -1.7256 H 1 noname 0.0863 28 H9 -3.8387 -0.4908 0.1614 H 1 noname 0.1257 29 H10 -2.9156 -0.0257 1.4855 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 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 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 19 1 29 17 18 2 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1