@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3310 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 7.5781 6.3417 1.2309 Br 1 noname -0.0508 2 C1 5.9520 5.4458 1.0889 C.2 1 noname -0.0460 3 C2 5.2699 5.0308 2.2490 C.2 1 noname -0.0370 4 C3 5.3990 5.1808 -0.1790 C.2 1 noname -0.0370 5 C4 4.0429 4.3538 2.1411 C.2 1 noname -0.0490 6 C5 4.1708 4.5039 -0.2849 C.2 1 noname -0.0490 7 C6 3.4918 4.0849 0.8741 C.2 1 noname -0.0283 8 N1 2.3017 3.4509 0.7711 N.3 1 noname 0.0075 9 C7 2.1586 2.0999 0.7072 C.2 1 noname 0.0583 10 N2 3.2476 1.2880 0.7402 N.2 1 noname -0.2177 11 C8 0.8765 1.5200 0.6072 C.2 1 noname 0.0028 12 C9 3.1535 -0.0599 0.6793 C.2 1 noname 0.0594 13 C10 0.8005 0.1070 0.5453 C.2 1 noname 0.0249 14 C11 -0.3255 2.2530 0.5653 C.2 1 noname 0.0256 15 N3 1.9325 -0.6349 0.5823 N.2 1 noname -0.2357 16 C12 -0.4445 -0.5349 0.4463 C.2 1 noname 0.0085 17 N4 -1.5106 1.6011 0.4703 N.2 1 noname -0.2577 18 C13 -1.6076 0.2500 0.4104 C.2 1 noname 0.0377 19 N5 -2.8167 -0.3158 0.3194 N.3 1 noname -0.1172 20 H1 5.6589 5.2169 3.1741 H 1 noname 0.0635 21 H2 5.8829 5.4769 -1.0280 H 1 noname 0.0635 22 H3 3.5528 4.0569 2.9851 H 1 noname 0.0639 23 H4 3.7758 4.3159 -1.2069 H 1 noname 0.0639 24 H5 1.5036 3.9990 0.7411 H 1 noname 0.1357 25 H6 3.9935 -0.6369 0.7053 H 1 noname 0.1062 26 H7 -0.3195 3.2731 0.6073 H 1 noname 0.0848 27 H8 -0.5016 -1.5529 0.4024 H 1 noname 0.0679 28 H9 -2.9028 -1.2808 0.2785 H 1 noname 0.1257 29 H10 -3.6088 0.2431 0.2955 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 2 9 5 22 1 10 6 7 1 11 6 23 1 12 7 8 1 13 8 9 1 14 8 24 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 25 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 26 1 26 16 18 1 27 16 27 1 28 17 18 2 29 18 19 1 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1