@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3582 31 34 1 SMALL USER_CHARGES @ATOM 1 Br1 7.9141 4.8312 -0.7894 Br 1 noname -0.0507 2 C1 6.5070 4.7612 0.4266 C.2 1 noname -0.0249 3 C2 5.4440 3.8593 0.2286 C.2 1 noname -0.0324 4 C3 6.4980 5.6143 1.5466 C.2 1 noname -0.0570 5 C4 4.3769 3.7943 1.1507 C.2 1 noname -0.0232 6 C5 5.4299 5.5673 2.4577 C.2 1 noname -0.0547 7 N1 3.3158 2.9593 0.9937 N.3 1 noname 0.0063 8 C6 4.3719 4.6654 2.2567 C.2 1 noname -0.0552 9 C7 3.3648 1.6403 0.6557 C.2 1 noname 0.0490 10 N2 4.5568 1.0214 0.4548 N.2 1 noname -0.2292 11 C8 2.1727 0.8934 0.5228 C.2 1 noname -0.0014 12 C9 4.6587 -0.2855 0.1238 C.2 1 noname 0.0527 13 C10 2.3067 -0.4815 0.1718 C.2 1 noname 0.0566 14 C11 0.8827 1.4474 0.7159 C.2 1 noname 0.0098 15 N3 3.5336 -1.0215 -0.0141 N.2 1 noname -0.2393 16 C12 1.1696 -1.3015 0.0129 C.2 1 noname 0.0164 17 C13 -0.2303 0.6094 0.5509 C.2 1 noname 0.0061 18 C14 -0.0944 -0.7255 0.2089 C.2 1 noname -0.0362 19 C15 -1.5944 0.8265 0.6609 C.2 1 noname 0.0266 20 N4 -1.3264 -1.2455 0.1280 N.3 1 noname -0.0130 21 N5 -2.2194 -0.3364 0.3930 N.2 1 noname -0.2948 22 H1 5.4419 3.2483 -0.5893 H 1 noname 0.0651 23 H2 7.2619 6.2734 1.7027 H 1 noname 0.0634 24 H3 5.4219 6.1894 3.2667 H 1 noname 0.0623 25 H4 2.4418 3.3324 1.1848 H 1 noname 0.1357 26 H5 3.5988 4.6404 2.9228 H 1 noname 0.0639 27 H6 5.5747 -0.7105 -0.0201 H 1 noname 0.1062 28 H7 0.7546 2.4285 0.9669 H 1 noname 0.0638 29 H8 1.2606 -2.2865 -0.2380 H 1 noname 0.0666 30 H9 -2.0475 1.7086 0.9020 H 1 noname 0.0863 31 H10 -1.5255 -2.1674 -0.0969 H 1 noname 0.1754 @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 2 32 19 30 1 33 20 21 1 34 20 31 1 @SUBSTRUCTURE 1 noname 1