@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3299 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 2.4447 2.4447 5.8568 Br 1 noname -0.0507 2 C1 1.9616 2.9658 4.1358 C.2 1 noname -0.0249 3 C2 0.9565 2.2658 3.4409 C.2 1 noname -0.0323 4 C3 2.5966 4.0638 3.5258 C.2 1 noname -0.0570 5 C4 0.5905 2.6478 2.1319 C.2 1 noname -0.0232 6 C5 2.2245 4.4599 2.2299 C.2 1 noname -0.0547 7 N1 -0.3905 2.0289 1.4239 N.3 1 noname 0.0081 8 C6 1.2234 3.7569 1.5399 C.2 1 noname -0.0552 9 C7 -0.5956 0.6869 1.3099 C.2 1 noname 0.0656 10 N2 0.2333 -0.1940 1.9260 N.2 1 noname -0.2154 11 C8 -1.6676 0.1909 0.5319 C.2 1 noname 0.0211 12 C9 0.0733 -1.5310 1.8330 C.2 1 noname 0.0690 13 C10 -1.8257 -1.2190 0.4410 C.2 1 noname 0.0874 14 C11 -2.5727 1.0330 -0.1440 C.2 1 noname 0.0022 15 N3 -0.9477 -2.0179 1.0960 N.2 1 noname -0.2171 16 C12 -2.8808 -1.7859 -0.3199 C.2 1 noname 0.0708 17 C13 -3.6188 0.4850 -0.8989 C.2 1 noname -0.0288 18 N4 -3.0688 -3.1409 -0.4349 N.2 1 noname -0.0039 19 C14 -3.7679 -0.9058 -0.9829 C.2 1 noname 0.0369 20 O1 -3.9709 -3.6029 -1.0839 O.2 1 noname -0.1422 21 O2 -2.3589 -3.9559 0.0951 O.3 1 noname -0.1422 22 H1 0.4834 1.4788 3.8879 H 1 noname 0.0651 23 H2 3.3256 4.5819 4.0189 H 1 noname 0.0634 24 H3 2.6815 5.2590 1.7909 H 1 noname 0.0623 25 H4 -0.9776 2.6060 0.9119 H 1 noname 0.1357 26 H5 0.9594 4.0550 0.5989 H 1 noname 0.0639 27 H6 0.7152 -2.1639 2.3111 H 1 noname 0.1062 28 H7 -2.4808 2.0491 -0.0939 H 1 noname 0.0630 29 H8 -4.2719 1.0991 -1.3869 H 1 noname 0.0623 30 H9 -4.5379 -1.2828 -1.5388 H 1 noname 0.0647 @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 19 1 28 17 19 2 29 17 29 1 30 18 20 2 31 18 21 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1