@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4101 40 43 1 SMALL USER_CHARGES @ATOM 1 Br1 8.8833 -9.1480 -0.3507 Br 1 noname -0.0499 2 C1 8.3853 -7.3729 -0.0686 C.2 1 noname -0.0049 3 C2 9.2893 -6.3058 0.1603 C.2 1 noname -0.0106 4 C3 7.0042 -7.0848 -0.0856 C.2 1 noname 0.0104 5 C4 8.8212 -4.9957 0.3574 C.2 1 noname -0.0381 6 C5 10.6822 -6.2268 0.2543 C.2 1 noname -0.0229 7 C6 6.5351 -5.7747 0.1233 C.2 1 noname 0.0503 8 N1 9.8622 -4.1486 0.5494 N.3 1 noname -0.0527 9 C7 7.4391 -4.7217 0.3494 C.2 1 noname 0.0331 10 C8 10.9942 -4.8847 0.4994 C.2 1 noname -0.0806 11 C9 11.7052 -7.1898 0.1494 C.2 1 noname -0.0005 12 O1 5.2050 -5.5256 0.1124 O.3 1 noname -0.2721 13 C10 9.7921 -2.7315 0.7745 C.3 1 noname -0.0179 14 O2 6.9540 -3.4806 0.5645 O.3 1 noname -0.2693 15 C11 12.3332 -4.4736 0.6425 C.2 1 noname -0.0070 16 C12 13.0462 -6.7837 0.2934 C.2 1 noname 0.0311 17 C13 9.5421 -1.9685 -0.4684 C.2 1 noname -0.0368 18 C14 13.3582 -5.4316 0.5396 C.2 1 noname 0.0341 19 O3 14.0432 -7.6926 0.1935 O.3 1 noname -0.2753 20 C15 10.4290 -2.0754 -1.5584 C.2 1 noname -0.0454 21 C16 8.4350 -1.1024 -0.5733 C.2 1 noname -0.0454 22 O4 14.6472 -5.0505 0.6756 O.3 1 noname -0.2745 23 C17 10.2070 -1.3443 -2.7384 C.2 1 noname -0.0160 24 C18 8.2069 -0.3683 -1.7493 C.2 1 noname -0.0160 25 C19 9.0929 -0.4862 -2.8393 C.2 1 noname -0.0130 26 C20 8.8838 0.1917 -3.9293 C.1 1 noname 0.0586 27 N2 8.6998 0.7908 -4.8913 N.1 1 noname -0.1842 28 H1 6.3250 -7.8308 -0.2466 H 1 noname 0.0663 29 H2 11.4992 -8.1688 -0.0285 H 1 noname 0.0658 30 H3 4.6429 -6.3126 -0.0484 H 1 noname 0.2183 31 H4 10.7291 -2.3665 1.1986 H 1 noname 0.0523 32 H5 9.0181 -2.5295 1.5186 H 1 noname 0.0523 33 H6 5.9749 -3.4295 0.5266 H 1 noname 0.2183 34 H7 12.5661 -3.4955 0.8136 H 1 noname 0.0671 35 H8 13.7432 -8.6087 0.0166 H 1 noname 0.2183 36 H9 11.2410 -2.6894 -1.4973 H 1 noname 0.0626 37 H10 7.7889 -1.0043 0.2107 H 1 noname 0.0626 38 H11 15.2861 -5.7895 0.5907 H 1 noname 0.2183 39 H12 10.8630 -1.4423 -3.5154 H 1 noname 0.0636 40 H13 7.3948 0.2507 -1.8002 H 1 noname 0.0636 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 28 1 8 5 8 1 9 5 9 2 10 6 10 2 11 6 11 1 12 7 12 1 13 7 9 1 14 8 13 1 15 8 10 1 16 9 14 1 17 10 15 1 18 11 16 2 19 11 29 1 20 12 30 1 21 13 17 1 22 13 31 1 23 13 32 1 24 14 33 1 25 15 18 2 26 15 34 1 27 16 19 1 28 16 18 1 29 17 20 2 30 17 21 1 31 18 22 1 32 19 35 1 33 20 23 1 34 20 36 1 35 21 24 2 36 21 37 1 37 22 38 1 38 23 25 2 39 23 39 1 40 24 25 1 41 24 40 1 42 25 26 1 43 26 27 3 @SUBSTRUCTURE 1 noname 1