@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3291 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 1.4132 4.5095 5.7499 Br 1 noname -0.0507 2 C1 1.6231 3.6475 4.1129 C.2 1 noname -0.0249 3 C2 0.5161 3.0456 3.4839 C.2 1 noname -0.0323 4 C3 2.8872 3.5986 3.4979 C.2 1 noname -0.0570 5 C4 0.6660 2.3856 2.2489 C.2 1 noname -0.0232 6 C5 3.0421 2.9556 2.2589 C.2 1 noname -0.0547 7 N1 -0.4430 1.8476 1.6770 N.3 1 noname 0.0075 8 C6 1.9350 2.3577 1.6330 C.2 1 noname -0.0551 9 C7 -0.5481 0.6226 1.0880 C.2 1 noname 0.0486 10 N2 0.5259 -0.2093 1.1170 N.2 1 noname -0.2571 11 C8 -1.7582 0.1747 0.4990 C.2 1 noname -0.0267 12 C9 0.4998 -1.4653 0.6261 C.2 1 noname 0.0488 13 C10 -1.7602 -1.1672 0.0260 C.2 1 noname 0.0614 14 C11 -2.9423 0.9458 0.3430 C.2 1 noname 0.0045 15 N3 -0.6482 -1.9343 0.0961 N.2 1 noname -0.2670 16 C12 -2.9173 -1.7342 -0.5328 C.2 1 noname -0.0273 17 N4 -3.0434 2.2519 0.6571 N.3 1 noname -0.1466 18 C13 -4.0984 0.3598 -0.2078 C.2 1 noname -0.0491 19 C14 -4.0904 -0.9731 -0.6398 C.2 1 noname -0.0347 20 H1 -0.4039 3.0816 3.9260 H 1 noname 0.0651 21 H2 3.6981 4.0306 3.9430 H 1 noname 0.0634 22 H3 3.9581 2.9257 1.8110 H 1 noname 0.0623 23 H4 -1.2541 2.3597 1.7691 H 1 noname 0.1357 24 H5 2.0560 1.9047 0.7270 H 1 noname 0.0639 25 H6 1.3308 -2.0553 0.6671 H 1 noname 0.1062 26 H7 -2.9094 -2.7012 -0.8608 H 1 noname 0.0645 27 H8 -3.8884 2.7110 0.5231 H 1 noname 0.1243 28 H9 -2.2813 2.7529 0.9711 H 1 noname 0.1243 29 H10 -4.9525 0.9108 -0.3108 H 1 noname 0.0639 30 H11 -4.9315 -1.3861 -1.0428 H 1 noname 0.0623 @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 18 1 26 16 19 1 27 16 26 1 28 17 27 1 29 17 28 1 30 18 19 2 31 18 29 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1