@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3556 42 44 1 SMALL USER_CHARGES @ATOM 1 Br1 5.8766 4.8063 -0.7999 Br 1 noname -0.0507 2 C1 4.4296 4.9274 0.3640 C.2 1 noname -0.0249 3 C2 3.2396 4.2275 0.0880 C.2 1 noname -0.0324 4 C3 4.5186 5.7214 1.5230 C.2 1 noname -0.0571 5 C4 2.1406 4.3055 0.9711 C.2 1 noname -0.0232 6 C5 3.4225 5.8174 2.3960 C.2 1 noname -0.0547 7 N1 0.9646 3.6686 0.7381 N.3 1 noname 0.0047 8 C6 2.2376 5.1165 2.1180 C.2 1 noname -0.0552 9 C7 0.8106 2.3647 0.3762 C.2 1 noname 0.0375 10 N2 1.8905 1.5548 0.2212 N.2 1 noname -0.2422 11 C8 -0.4803 1.8278 0.1762 C.2 1 noname -0.0126 12 C9 1.7845 0.2509 -0.1226 C.2 1 noname 0.0408 13 C10 -0.5653 0.4598 -0.1797 C.2 1 noname 0.0464 14 C11 -1.6693 2.5758 0.3093 C.2 1 noname 0.0267 15 N3 0.5585 -0.2820 -0.3186 N.2 1 noname -0.2518 16 C12 -1.8183 -0.1400 -0.3846 C.2 1 noname 0.0381 17 C13 -2.9223 1.9779 0.0883 C.2 1 noname 0.0457 18 C14 -3.0063 0.6079 -0.2456 C.2 1 noname 0.0604 19 O1 -4.0213 2.7699 0.2383 O.3 1 noname -0.2633 20 O2 -4.2473 0.0590 -0.4025 O.3 1 noname -0.2608 21 C15 -4.9644 2.9060 -0.8285 C.3 1 noname 0.0507 22 C16 -4.4574 -1.3168 -0.7305 C.3 1 noname 0.0507 23 C17 -5.9754 3.9920 -0.4515 C.3 1 noname -0.0410 24 C18 -5.9644 -1.5698 -0.8304 C.3 1 noname -0.0410 25 H1 3.1666 3.6595 -0.7568 H 1 noname 0.0651 26 H2 5.3755 6.2344 1.7350 H 1 noname 0.0634 27 H3 3.4865 6.3975 3.2340 H 1 noname 0.0623 28 H4 0.1566 4.1807 0.8902 H 1 noname 0.1357 29 H5 1.4455 5.1936 2.7571 H 1 noname 0.0639 30 H6 2.6204 -0.3230 -0.2306 H 1 noname 0.1062 31 H7 -1.6324 3.5638 0.5623 H 1 noname 0.0659 32 H8 -1.8624 -1.1289 -0.6305 H 1 noname 0.0674 33 H9 -4.4544 3.2020 -1.7474 H 1 noname 0.0569 34 H10 -5.5024 1.9740 -0.9964 H 1 noname 0.0569 35 H11 -3.9934 -1.5518 -1.6894 H 1 noname 0.0569 36 H12 -4.0404 -1.9588 0.0474 H 1 noname 0.0569 37 H13 -6.7004 4.1100 -1.2564 H 1 noname 0.0254 38 H14 -6.4944 3.7050 0.4635 H 1 noname 0.0254 39 H15 -5.4554 4.9370 -0.2914 H 1 noname 0.0254 40 H16 -6.1424 -2.6157 -1.0783 H 1 noname 0.0254 41 H17 -6.4374 -1.3378 0.1235 H 1 noname 0.0254 42 H18 -6.3894 -0.9358 -1.6093 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 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 30 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 31 1 26 16 18 1 27 16 32 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 1 32 20 22 1 33 21 23 1 34 21 33 1 35 21 34 1 36 22 24 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1