@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3581 31 34 1 SMALL USER_CHARGES @ATOM 1 Br1 7.8259 4.9192 2.1940 Br 1 noname -0.0507 2 C1 6.3828 4.8772 1.0190 C.2 1 noname -0.0249 3 C2 5.3838 3.8942 1.1610 C.2 1 noname -0.0323 4 C3 6.2818 5.8303 -0.0109 C.2 1 noname -0.0570 5 C4 4.2887 3.8503 0.2710 C.2 1 noname -0.0232 6 C5 5.1858 5.8023 -0.8899 C.2 1 noname -0.0547 7 N1 3.2826 2.9443 0.3791 N.3 1 noname 0.0065 8 C6 4.1926 4.8194 -0.7459 C.2 1 noname -0.0552 9 C7 3.4066 1.6083 0.6221 C.2 1 noname 0.0499 10 N2 4.6316 1.0384 0.7632 N.2 1 noname -0.2300 11 C8 2.2565 0.7943 0.7172 C.2 1 noname -0.0025 12 C9 4.8045 -0.2805 0.9992 C.2 1 noname 0.0535 13 C10 2.4645 -0.5935 0.9682 C.2 1 noname 0.0576 14 C11 0.9374 1.2934 0.5792 C.2 1 noname 0.0043 15 N3 3.7205 -1.0815 1.1002 N.2 1 noname -0.2404 16 C12 1.3724 -1.4795 1.0832 C.2 1 noname 0.0219 17 C13 -0.1325 0.3954 0.6972 C.2 1 noname -0.0494 18 C14 0.0803 -0.9514 0.9423 C.2 1 noname 0.0183 19 N4 -1.4576 0.5805 0.6163 N.3 1 noname -0.0154 20 C15 -1.1797 -1.5234 0.9973 C.2 1 noname 0.0298 21 N5 -2.0847 -0.5454 0.7923 N.2 1 noname -0.2947 22 H1 5.4468 3.2113 1.9171 H 1 noname 0.0651 23 H2 6.9978 6.5493 -0.1249 H 1 noname 0.0634 24 H3 5.1107 6.4983 -1.6318 H 1 noname 0.0623 25 H4 2.3855 3.2783 0.2271 H 1 noname 0.1357 26 H5 3.3986 4.8104 -1.3869 H 1 noname 0.0639 27 H6 5.7425 -0.6675 1.1002 H 1 noname 0.1062 28 H7 0.7564 2.2815 0.4002 H 1 noname 0.0651 29 H8 1.5174 -2.4735 1.2633 H 1 noname 0.0653 30 H9 -1.8877 1.4336 0.4503 H 1 noname 0.1754 31 H10 -1.3887 -2.5084 1.1634 H 1 noname 0.0863 @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 19 1 29 17 18 2 30 18 20 1 31 19 21 1 32 19 30 1 33 20 21 2 34 20 31 1 @SUBSTRUCTURE 1 noname 1