@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442770 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 7.2913 -16.2328 7.3804 Br 1 noname -0.0508 2 C1 8.6062 -16.7907 6.1865 C.2 1 noname -0.0226 3 C2 9.4481 -15.8467 5.5715 C.2 1 noname -0.0319 4 C3 8.7621 -18.1586 5.8955 C.2 1 noname -0.0319 5 C4 10.4380 -16.2696 4.6676 C.2 1 noname -0.0403 6 C5 9.7530 -18.5776 4.9916 C.2 1 noname -0.0403 7 C6 10.5970 -17.6375 4.3656 C.2 1 noname -0.0390 8 C7 11.6339 -18.0824 3.4007 C.3 1 noname 0.1007 9 O1 12.9258 -17.6364 3.8387 O.3 1 noname -0.2016 10 C8 11.3909 -17.5334 1.9678 C.3 1 noname 0.0328 11 C9 13.5397 -18.2173 4.8677 C.2 1 noname 0.1408 12 C10 10.0639 -17.9304 1.4219 C.2 1 noname -0.0516 13 C11 12.5338 -17.9904 1.0289 C.3 1 noname 0.0454 14 O2 13.0827 -19.2103 5.4138 O.2 1 noname -0.2547 15 C12 14.7817 -17.6683 5.3207 C.3 1 noname 0.0221 16 C13 9.1189 -16.9444 1.0729 C.2 1 noname -0.0551 17 C14 9.7278 -19.2903 1.2439 C.2 1 noname -0.0551 18 N1 12.3967 -17.4314 -0.2709 N.3 1 noname 0.0217 19 C15 7.8629 -17.3073 0.5570 C.2 1 noname -0.0600 20 C16 8.4728 -19.6552 0.7290 C.2 1 noname -0.0600 21 N2 12.4127 -16.1613 -0.5329 N.2 1 noname -0.2170 22 C17 12.2267 -18.1073 -1.4128 C.2 1 noname -0.0261 23 C18 7.5398 -18.6632 0.3850 C.2 1 noname -0.0615 24 N3 12.2577 -15.9563 -1.8048 N.2 1 noname -0.1615 25 C19 12.1346 -17.1482 -2.4027 C.2 1 noname 0.0570 26 H1 9.3480 -14.8506 5.7746 H 1 noname 0.0634 27 H2 8.1591 -18.8545 6.3356 H 1 noname 0.0634 28 H3 11.0449 -15.5766 4.2277 H 1 noname 0.0626 29 H4 9.8570 -19.5715 4.7866 H 1 noname 0.0626 30 H5 11.6508 -19.1744 3.3398 H 1 noname 0.0668 31 H6 11.4508 -16.4444 2.0188 H 1 noname 0.0399 32 H7 12.5547 -19.0813 0.9800 H 1 noname 0.0498 33 H8 13.4857 -17.6523 1.4379 H 1 noname 0.0498 34 H9 15.1776 -18.2593 6.1477 H 1 noname 0.0336 35 H10 15.4986 -17.6733 4.4998 H 1 noname 0.0336 36 H11 14.6226 -16.6433 5.6548 H 1 noname 0.0336 37 H12 9.3438 -15.9563 1.1930 H 1 noname 0.0625 38 H13 10.3988 -20.0182 1.4900 H 1 noname 0.0625 39 H14 7.1859 -16.5853 0.3080 H 1 noname 0.0622 40 H15 8.2398 -20.6401 0.6040 H 1 noname 0.0622 41 H16 12.1677 -19.1182 -1.5288 H 1 noname 0.0826 42 H17 6.6278 -18.9271 0.0101 H 1 noname 0.0622 43 H18 11.9986 -17.3162 -3.3996 H 1 noname 0.0873 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 30 1 16 9 11 1 17 10 12 1 18 10 13 1 19 10 31 1 20 11 14 2 21 11 15 1 22 12 16 2 23 12 17 1 24 13 18 1 25 13 32 1 26 13 33 1 27 15 34 1 28 15 35 1 29 15 36 1 30 16 19 1 31 16 37 1 32 17 20 2 33 17 38 1 34 18 21 1 35 18 22 1 36 19 23 2 37 19 39 1 38 20 23 1 39 20 40 1 40 21 24 2 41 22 25 2 42 22 41 1 43 23 42 1 44 24 25 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1