@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3564 40 42 1 SMALL USER_CHARGES @ATOM 1 Br1 4.4184 4.2414 -0.7943 Br 1 noname -0.0507 2 C1 2.9423 4.4875 0.3137 C.2 1 noname -0.0249 3 C2 1.7792 3.7155 0.1247 C.2 1 noname -0.0323 4 C3 2.9813 5.4485 1.3408 C.2 1 noname -0.0569 5 C4 0.6581 3.8905 0.9648 C.2 1 noname -0.0232 6 C5 1.8632 5.6396 2.1688 C.2 1 noname -0.0547 7 N1 -0.4979 3.1955 0.8068 N.3 1 noname 0.0078 8 C6 0.7051 4.8666 1.9779 C.2 1 noname -0.0551 9 C7 -0.6269 1.8555 0.5929 C.2 1 noname 0.0513 10 N2 0.4830 1.0725 0.5539 N.2 1 noname -0.2523 11 C8 -1.9000 1.2555 0.4299 C.2 1 noname -0.0122 12 C9 0.4349 -0.2624 0.3579 C.2 1 noname 0.0468 13 C10 -3.1321 1.9536 0.4479 C.2 1 noname 0.0766 14 C11 -1.9161 -0.1464 0.2239 C.2 1 noname 0.0655 15 N3 -0.7651 -0.8574 0.1940 N.2 1 noname -0.2615 16 O1 -3.1612 3.3037 0.6250 O.3 1 noname -0.2567 17 C12 -4.3532 1.2586 0.2920 C.2 1 noname 0.0737 18 C13 -3.1291 -0.8264 0.0430 C.2 1 noname 0.0315 19 C14 -3.4502 4.1348 -0.5019 C.3 1 noname 0.0425 20 O2 -5.5313 1.9417 0.3290 O.3 1 noname -0.2545 21 C15 -4.3523 -0.1383 0.0720 C.2 1 noname 0.0705 22 C16 -5.9514 2.5438 1.5561 C.3 1 noname 0.0425 23 O3 -5.4593 -0.9212 -0.1148 O.3 1 noname -0.2612 24 C17 -6.8024 -0.4352 -0.1178 C.3 1 noname 0.0424 25 H1 1.7422 3.0275 -0.6292 H 1 noname 0.0651 26 H2 3.8172 6.0166 1.4888 H 1 noname 0.0634 27 H3 1.8912 6.3416 2.9089 H 1 noname 0.0623 28 H4 -1.3149 3.7056 0.8989 H 1 noname 0.1357 29 H5 -0.1039 5.0157 2.5820 H 1 noname 0.0639 30 H6 1.2929 -0.8133 0.3350 H 1 noname 0.1062 31 H7 -3.1242 -1.8364 -0.1099 H 1 noname 0.0674 32 H8 -3.4003 5.1779 -0.1899 H 1 noname 0.0535 33 H9 -2.7172 3.9668 -1.2919 H 1 noname 0.0535 34 H10 -4.4513 3.9299 -0.8849 H 1 noname 0.0535 35 H11 -6.9394 2.9808 1.4102 H 1 noname 0.0535 36 H12 -6.0124 1.7908 2.3442 H 1 noname 0.0535 37 H13 -5.2624 3.3319 1.8622 H 1 noname 0.0535 38 H14 -7.4755 -1.2712 -0.3047 H 1 noname 0.0535 39 H15 -7.0485 0.0038 0.8502 H 1 noname 0.0535 40 H16 -6.9365 0.3058 -0.9068 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 30 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 15 1 26 16 19 1 27 17 20 1 28 17 21 2 29 18 21 1 30 18 31 1 31 19 32 1 32 19 33 1 33 19 34 1 34 20 22 1 35 21 23 1 36 22 35 1 37 22 36 1 38 22 37 1 39 23 24 1 40 24 38 1 41 24 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1