@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3303 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 4.5858 5.5578 3.9677 Br 1 noname -0.0507 2 C1 3.8557 5.2388 2.2846 C.2 1 noname -0.0249 3 C2 2.6266 4.5629 2.1637 C.2 1 noname -0.0325 4 C3 4.5307 5.6729 1.1276 C.2 1 noname -0.0571 5 C4 2.0745 4.3169 0.8926 C.2 1 noname -0.0232 6 C5 3.9786 5.4309 -0.1423 C.2 1 noname -0.0547 7 N1 0.8844 3.6829 0.7807 N.3 1 noname 0.0025 8 C6 2.7515 4.7570 -0.2603 C.2 1 noname -0.0553 9 C7 0.7394 2.3339 0.7017 C.2 1 noname 0.0190 10 N2 1.8304 1.5239 0.7178 N.2 1 noname -0.2604 11 C8 -0.5447 1.7549 0.6018 C.2 1 noname -0.0310 12 C9 1.7393 0.1769 0.6418 C.2 1 noname 0.0228 13 C10 -0.6127 0.3419 0.5268 C.2 1 noname 0.0271 14 C11 -1.7408 2.5050 0.5778 C.2 1 noname -0.0147 15 N3 0.5202 -0.3989 0.5479 N.2 1 noname -0.2701 16 C12 -1.8578 -0.3019 0.4318 C.2 1 noname -0.0039 17 C13 -2.9869 1.8580 0.4819 C.2 1 noname -0.0182 18 C14 -3.0459 0.4500 0.4099 C.2 1 noname -0.0029 19 N4 -4.1070 2.6031 0.4619 N.3 1 noname -0.1498 20 N5 -4.2230 -0.1948 0.3229 N.3 1 noname -0.1467 21 H1 2.1296 4.2459 2.9988 H 1 noname 0.0651 22 H2 5.4227 6.1640 1.2007 H 1 noname 0.0634 23 H3 4.4696 5.7470 -0.9793 H 1 noname 0.0623 24 H4 0.0853 4.2310 0.7607 H 1 noname 0.1357 25 H5 2.3545 4.5850 -1.1852 H 1 noname 0.0639 26 H6 2.5823 -0.3979 0.6559 H 1 noname 0.1062 27 H7 -1.7118 3.5241 0.6309 H 1 noname 0.0648 28 H8 -1.8989 -1.3209 0.3789 H 1 noname 0.0662 29 H9 -4.9741 2.1771 0.3860 H 1 noname 0.1243 30 H10 -4.0491 3.5692 0.5210 H 1 noname 0.1243 31 H11 -5.0531 0.3061 0.3090 H 1 noname 0.1243 32 H12 -4.2431 -1.1628 0.2750 H 1 noname 0.1243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 22 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 8 25 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 26 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 27 1 26 16 18 1 27 16 28 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 29 1 32 19 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1