@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442761 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 32.2927 -28.1264 0.0887 Br 1 noname -0.0508 2 C1 33.9506 -27.4884 0.6437 C.2 1 noname -0.0231 3 C2 35.0456 -28.3653 0.7508 C.2 1 noname -0.0337 4 C3 34.1166 -26.1273 0.9568 C.2 1 noname -0.0337 5 C4 36.2975 -27.8803 1.1648 C.2 1 noname -0.0468 6 C5 35.3706 -25.6473 1.3719 C.2 1 noname -0.0468 7 C6 36.4775 -26.5162 1.4789 C.2 1 noname -0.0489 8 C7 37.8025 -25.9841 1.9010 C.3 1 noname 0.0328 9 C8 38.8894 -26.0731 0.7910 C.3 1 noname 0.1007 10 C9 38.2864 -26.6881 3.1921 C.3 1 noname 0.0454 11 O1 39.2104 -27.4520 0.5490 O.3 1 noname -0.2016 12 C10 38.4873 -25.3300 -0.4329 C.2 1 noname -0.0418 13 N1 39.4874 -26.1150 3.6911 N.3 1 noname 0.0217 14 C11 40.3493 -27.8010 -0.0468 C.2 1 noname 0.1408 15 C12 38.4693 -23.9199 -0.4118 C.2 1 noname -0.0486 16 C13 38.0923 -25.9980 -1.6119 C.2 1 noname -0.0486 17 N2 40.6263 -26.7310 3.7552 N.2 1 noname -0.2170 18 C14 39.6373 -24.8749 4.1712 C.2 1 noname -0.0261 19 O2 41.1753 -26.9709 -0.3958 O.2 1 noname -0.2547 20 C15 40.5973 -29.1910 -0.2818 C.3 1 noname 0.0221 21 C16 38.0712 -23.1909 -1.5448 C.2 1 noname -0.0583 22 C17 37.6933 -25.2709 -2.7468 C.2 1 noname -0.0583 23 N3 41.5373 -25.9529 4.2562 N.2 1 noname -0.1615 24 C18 40.9663 -24.7739 4.5342 C.2 1 noname 0.0570 25 C19 37.6831 -23.8668 -2.7127 C.2 1 noname -0.0610 26 H1 34.9405 -29.3563 0.5278 H 1 noname 0.0634 27 H2 33.3315 -25.4783 0.8838 H 1 noname 0.0634 28 H3 37.0815 -28.5292 1.2359 H 1 noname 0.0626 29 H4 35.4776 -24.6562 1.5909 H 1 noname 0.0626 30 H5 37.6884 -24.9271 2.1521 H 1 noname 0.0399 31 H6 39.7904 -25.5960 1.1831 H 1 noname 0.0668 32 H7 38.4644 -27.7450 2.9861 H 1 noname 0.0498 33 H8 37.5164 -26.6140 3.9631 H 1 noname 0.0498 34 H9 38.7462 -23.4199 0.4341 H 1 noname 0.0626 35 H10 38.0843 -27.0179 -1.6458 H 1 noname 0.0626 36 H11 38.9212 -24.1529 4.2522 H 1 noname 0.0826 37 H12 41.5593 -29.3249 -0.7787 H 1 noname 0.0336 38 H13 40.6062 -29.7209 0.6702 H 1 noname 0.0336 39 H14 39.8072 -29.5959 -0.9137 H 1 noname 0.0336 40 H15 38.0621 -22.1708 -1.5187 H 1 noname 0.0622 41 H16 37.4082 -25.7628 -3.5938 H 1 noname 0.0622 42 H17 41.4252 -23.9568 4.9383 H 1 noname 0.0873 43 H18 37.3921 -23.3377 -3.5367 H 1 noname 0.0622 @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 9 12 1 18 9 31 1 19 10 13 1 20 10 32 1 21 10 33 1 22 11 14 1 23 12 15 2 24 12 16 1 25 13 17 1 26 13 18 1 27 14 19 2 28 14 20 1 29 15 21 1 30 15 34 1 31 16 22 2 32 16 35 1 33 17 23 2 34 18 24 2 35 18 36 1 36 20 37 1 37 20 38 1 38 20 39 1 39 21 25 2 40 21 40 1 41 22 25 1 42 22 41 1 43 23 24 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1