@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3538 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 5.3941 4.5085 3.3579 Br 1 noname -0.0507 2 C1 4.2421 4.7805 1.9199 C.2 1 noname -0.0249 3 C2 3.0430 4.0485 1.8260 C.2 1 noname -0.0324 4 C3 4.5651 5.7226 0.9250 C.2 1 noname -0.0570 5 C4 2.1680 4.2446 0.7360 C.2 1 noname -0.0232 6 C5 3.6900 5.9336 -0.1529 C.2 1 noname -0.0547 7 N1 0.9869 3.5866 0.6120 N.3 1 noname 0.0059 8 C6 2.4949 5.2017 -0.2438 C.2 1 noname -0.0552 9 C7 0.7839 2.2487 0.7711 C.2 1 noname 0.0438 10 N2 1.8168 1.4207 1.0791 N.2 1 noname -0.2410 11 C8 -0.5051 1.6987 0.5991 C.2 1 noname -0.0147 12 C9 1.6648 0.0867 1.2342 C.2 1 noname 0.0483 13 C10 -0.6382 0.2967 0.7632 C.2 1 noname 0.0541 14 C11 -1.6461 2.4647 0.2762 C.2 1 noname -0.0082 15 N3 0.4397 -0.4611 1.0742 N.2 1 noname -0.2506 16 C12 -1.8922 -0.3192 0.6042 C.2 1 noname 0.0247 17 C13 -2.8972 1.8427 0.1182 C.2 1 noname -0.0160 18 C14 -3.0202 0.4528 0.2813 C.2 1 noname 0.0249 19 O1 -4.2203 -0.1481 0.1293 O.3 1 noname -0.2830 20 H1 2.8000 3.3736 2.5530 H 1 noname 0.0651 21 H2 5.4310 6.2606 0.9810 H 1 noname 0.0634 22 H3 3.9230 6.6207 -0.8709 H 1 noname 0.0623 23 H4 0.2239 4.1167 0.3361 H 1 noname 0.1357 24 H5 1.8649 5.3637 -1.0298 H 1 noname 0.0639 25 H6 2.4657 -0.5001 1.4682 H 1 noname 0.1062 26 H7 -1.5782 3.4757 0.1532 H 1 noname 0.0631 27 H8 -1.9852 -1.3291 0.7213 H 1 noname 0.0673 28 H9 -3.7162 2.4048 -0.1146 H 1 noname 0.0650 29 H10 -4.9574 0.4579 -0.0956 H 1 noname 0.2181 @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 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 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 17 28 1 30 18 19 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1