@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3605 31 33 1 SMALL USER_CHARGES @ATOM 1 Br1 -2.8193 7.2357 7.3241 Br 1 noname -0.0507 2 C1 -1.9584 6.9267 5.7031 C.2 1 noname -0.0249 3 C2 -2.4454 5.9447 4.8202 C.2 1 noname -0.0323 4 C3 -0.8164 7.6738 5.3562 C.2 1 noname -0.0570 5 C4 -1.7964 5.7108 3.5922 C.2 1 noname -0.0232 6 C5 -0.1644 7.4378 4.1332 C.2 1 noname -0.0547 7 N1 -2.2575 4.7578 2.7512 N.3 1 noname 0.0080 8 C6 -0.6515 6.4558 3.2542 C.2 1 noname -0.0552 9 C7 -3.1956 4.9748 1.7912 C.2 1 noname 0.0617 10 N2 -3.7317 6.2119 1.6222 N.2 1 noname -0.2178 11 C8 -3.6237 3.9199 0.9562 C.2 1 noname 0.0306 12 C9 -4.6658 6.4810 0.6823 C.2 1 noname 0.0600 13 C10 -4.6028 4.2299 -0.0187 C.2 1 noname 0.0288 14 C11 -3.1317 2.6009 1.0493 C.2 1 noname 0.0380 15 N3 -5.0928 5.4870 -0.1296 N.2 1 noname -0.2334 16 C12 -5.0589 3.2119 -0.8706 C.2 1 noname 0.0511 17 C13 -3.6208 1.6189 0.1743 C.2 1 noname 0.0698 18 N4 -4.5599 1.9569 -0.7476 N.2 1 noname -0.2105 19 O1 -3.1379 0.3510 0.2754 O.3 1 noname -0.2433 20 C14 -3.6299 -0.6679 -0.5975 C.3 1 noname 0.0440 21 H1 -3.2735 5.3978 5.0642 H 1 noname 0.0651 22 H2 -0.4524 8.3898 5.9872 H 1 noname 0.0634 23 H3 0.6644 7.9789 3.8842 H 1 noname 0.0623 24 H4 -1.8916 3.8658 2.8412 H 1 noname 0.1357 25 H5 -0.1745 6.2879 2.3672 H 1 noname 0.0639 26 H6 -5.0448 7.4231 0.5863 H 1 noname 0.1062 27 H7 -2.4268 2.3499 1.7434 H 1 noname 0.0675 28 H8 -5.7639 3.4110 -1.5816 H 1 noname 0.0863 29 H9 -3.1250 -1.6059 -0.3665 H 1 noname 0.0535 30 H10 -4.7040 -0.7999 -0.4555 H 1 noname 0.0535 31 H11 -3.4290 -0.4038 -1.6375 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 22 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 8 25 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 26 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 27 1 26 16 18 1 27 16 28 1 28 17 19 1 29 17 18 2 30 19 20 1 31 20 29 1 32 20 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1