@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3570 31 34 1 SMALL USER_CHARGES @ATOM 1 Br1 3.1600 3.7753 -5.7107 Br 1 noname -0.0507 2 C1 3.2710 2.8863 -4.0786 C.2 1 noname -0.0249 3 C2 2.0979 2.5554 -3.3725 C.2 1 noname -0.0323 4 C3 4.5270 2.5443 -3.5435 C.2 1 noname -0.0570 5 C4 2.1719 1.8744 -2.1384 C.2 1 noname -0.0232 6 C5 4.6079 1.8814 -2.3084 C.2 1 noname -0.0547 7 N1 1.0728 1.5574 -1.4074 N.3 1 noname 0.0066 8 C6 3.4359 1.5534 -1.6064 C.2 1 noname -0.0552 9 C7 -0.0702 0.9794 -1.8713 C.2 1 noname 0.0507 10 N2 -0.1892 0.6355 -3.1803 N.2 1 noname -0.2274 11 C8 -1.1443 0.7145 -0.9933 C.2 1 noname 0.0009 12 C9 -1.2983 0.0525 -3.6883 C.2 1 noname 0.0541 13 C10 -2.3024 0.1005 -1.5533 C.2 1 noname 0.0590 14 C11 -1.1164 1.0315 0.3867 C.2 1 noname 0.0058 15 N3 -2.3414 -0.2073 -2.8702 N.2 1 noname -0.2374 16 C12 -3.4234 -0.1934 -0.7502 C.2 1 noname 0.0398 17 C13 -2.2444 0.7306 1.1627 C.2 1 noname -0.0496 18 C14 -3.3725 0.1326 0.6128 C.2 1 noname 0.0280 19 N4 -2.4945 0.9177 2.4618 N.3 1 noname -0.0410 20 N5 -4.2905 -0.0353 1.5758 N.2 1 noname -0.2293 21 C15 -3.7325 0.4527 2.7029 C.2 1 noname -0.0456 22 H1 1.1859 2.8134 -3.7515 H 1 noname 0.0651 23 H2 5.3850 2.7784 -4.0445 H 1 noname 0.0634 24 H3 5.5199 1.6374 -1.9194 H 1 noname 0.0623 25 H4 1.1247 1.7235 -0.4533 H 1 noname 0.1357 26 H5 3.5048 1.0745 -0.7073 H 1 noname 0.0639 27 H6 -1.3464 -0.1883 -4.6783 H 1 noname 0.1062 28 H7 -0.3024 1.4716 0.8178 H 1 noname 0.0651 29 H8 -4.2555 -0.6313 -1.1482 H 1 noname 0.0668 30 H9 -1.8945 1.3157 3.1109 H 1 noname 0.1537 31 H10 -4.1896 0.4678 3.6150 H 1 noname 0.1013 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 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 27 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 28 1 26 16 18 1 27 16 29 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 1 32 19 30 1 33 20 21 2 34 21 31 1 @SUBSTRUCTURE 1 noname 1