@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3272 28 30 1 SMALL USER_CHARGES @ATOM 1 Br1 5.4968 1.4165 0.9737 Br 1 noname -0.0507 2 C1 3.7747 1.8465 1.5357 C.2 1 noname -0.0248 3 C2 2.7196 0.9336 1.3428 C.2 1 noname -0.0319 4 C3 3.5226 3.0816 2.1608 C.2 1 noname -0.0566 5 C4 1.4095 1.2536 1.7589 C.2 1 noname -0.0231 6 C5 2.2245 3.3987 2.5929 C.2 1 noname -0.0547 7 N1 0.3634 0.3987 1.6189 N.3 1 noname 0.0128 8 C6 1.1745 2.4857 2.3979 C.2 1 noname -0.0548 9 C7 0.0494 -0.3182 0.5029 C.2 1 noname 0.0655 10 N2 0.7893 -0.2151 -0.6319 N.2 1 noname -0.1938 11 C8 -1.0666 -1.1851 0.4780 C.2 1 noname -0.0241 12 N3 0.5293 -0.8711 -1.7299 N.2 1 noname -0.1881 13 C9 -1.3497 -1.9001 -0.7169 C.2 1 noname 0.0139 14 C10 -1.9077 -1.3681 1.5981 C.2 1 noname -0.0210 15 C11 -0.5167 -1.7200 -1.8328 C.2 1 noname 0.0135 16 C12 -2.4527 -2.7761 -0.7749 C.2 1 noname -0.0267 17 C13 -3.0067 -2.2411 1.5331 C.2 1 noname -0.0454 18 C14 -3.2788 -2.9440 0.3481 C.2 1 noname -0.0376 19 H1 2.9025 0.0306 0.9018 H 1 noname 0.0651 20 H2 4.2786 3.7527 2.3079 H 1 noname 0.0634 21 H3 2.0435 4.2927 3.0509 H 1 noname 0.0623 22 H4 -0.2405 0.3257 2.3720 H 1 noname 0.1358 23 H5 0.2354 2.7248 2.7200 H 1 noname 0.0639 24 H6 -1.7297 -0.8690 2.4711 H 1 noname 0.0630 25 H7 -0.6877 -2.2150 -2.7098 H 1 noname 0.0865 26 H8 -2.6608 -3.2940 -1.6298 H 1 noname 0.0629 27 H9 -3.6078 -2.3650 2.3472 H 1 noname 0.0622 28 H10 -4.0769 -3.5780 0.3042 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 19 1 6 4 6 2 7 4 20 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 21 1 12 7 9 1 13 7 22 1 14 8 23 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 13 16 2 22 13 15 1 23 14 17 1 24 14 24 1 25 15 25 1 26 16 18 1 27 16 26 1 28 17 18 2 29 17 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1