@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3777 39 42 1 SMALL USER_CHARGES @ATOM 1 Br1 6.0235 -2.4244 -0.4486 Br 1 noname -0.0507 2 C1 5.3455 -0.9564 0.4743 C.2 1 noname -0.0248 3 C2 4.0165 -0.5403 0.2624 C.2 1 noname -0.0321 4 C3 6.1594 -0.2543 1.3814 C.2 1 noname -0.0568 5 C4 3.4914 0.5676 0.9624 C.2 1 noname -0.0232 6 C5 5.6494 0.8596 2.0684 C.2 1 noname -0.0547 7 N1 2.2274 1.0276 0.7775 N.3 1 noname 0.0099 8 C6 4.3224 1.2706 1.8545 C.2 1 noname -0.0550 9 C7 1.1014 0.2767 0.6765 C.2 1 noname 0.0611 10 N2 1.1023 -1.0811 0.7636 N.2 1 noname -0.2179 11 C8 -0.1246 0.9277 0.4856 C.2 1 noname 0.0345 12 C9 -0.0326 -1.8211 0.6696 C.2 1 noname 0.0471 13 S1 -0.3737 2.6388 0.3466 S.3 1 noname -0.1912 14 C10 -1.2776 0.1498 0.3926 C.2 1 noname 0.0490 15 N3 -1.2247 -1.2011 0.4827 N.2 1 noname -0.2304 16 C11 -2.0637 2.2988 0.1587 C.2 1 noname 0.0234 17 C12 -2.4027 0.9408 0.2037 C.2 1 noname 0.0257 18 C13 -3.0597 3.2699 -0.0281 C.2 1 noname -0.0156 19 C14 -3.7387 0.5249 0.0668 C.2 1 noname -0.0150 20 C15 -4.3997 2.8629 -0.1681 C.2 1 noname -0.0371 21 C16 -4.7477 1.4949 -0.1211 C.2 1 noname -0.0179 22 N4 -6.0458 1.1150 -0.2560 N.3 1 noname -0.1384 23 C17 -7.0018 1.5020 0.7300 C.3 1 noname -0.0087 24 C18 -6.4418 0.3361 -1.3839 C.3 1 noname -0.0087 25 H1 3.4284 -1.0393 -0.4055 H 1 noname 0.0651 26 H2 7.1244 -0.5443 1.5444 H 1 noname 0.0634 27 H3 6.2423 1.3716 2.7214 H 1 noname 0.0623 28 H4 2.1114 1.9907 0.7605 H 1 noname 0.1357 29 H5 3.9623 2.0847 2.3556 H 1 noname 0.0639 30 H6 0.0112 -2.8380 0.7387 H 1 noname 0.1062 31 H7 -2.8138 4.2599 -0.0621 H 1 noname 0.0638 32 H8 -3.9767 -0.4670 0.1058 H 1 noname 0.0646 33 H9 -5.1248 3.5680 -0.3070 H 1 noname 0.0639 34 H10 -7.9908 1.1061 0.4950 H 1 noname 0.0398 35 H11 -6.7009 1.1171 1.7060 H 1 noname 0.0398 36 H12 -7.0719 2.5891 0.7820 H 1 noname 0.0398 37 H13 -7.5128 0.1361 -1.3659 H 1 noname 0.0398 38 H14 -6.2079 0.8751 -2.3039 H 1 noname 0.0398 39 H15 -5.9139 -0.6178 -1.3868 H 1 noname 0.0398 @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 1 23 14 17 1 24 14 15 1 25 16 18 1 26 16 17 2 27 17 19 1 28 18 20 2 29 18 31 1 30 19 21 2 31 19 32 1 32 20 21 1 33 20 33 1 34 21 22 1 35 22 23 1 36 22 24 1 37 23 34 1 38 23 35 1 39 23 36 1 40 24 37 1 41 24 38 1 42 24 39 1 @SUBSTRUCTURE 1 noname 1