@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3664 51 53 1 SMALL USER_CHARGES @ATOM 1 Br1 1.7867 6.9807 7.1602 Br 1 noname -0.0507 2 C1 1.6027 7.1658 5.3173 C.2 1 noname -0.0249 3 C2 0.9387 6.1728 4.5703 C.2 1 noname -0.0323 4 C3 2.1257 8.2968 4.6643 C.2 1 noname -0.0569 5 C4 0.7826 6.3089 3.1775 C.2 1 noname -0.0232 6 C5 1.9906 8.4308 3.2724 C.2 1 noname -0.0547 7 N1 0.1506 5.3090 2.5105 N.3 1 noname 0.0083 8 C6 1.3265 7.4399 2.5316 C.2 1 noname -0.0551 9 C7 -0.7893 5.4500 1.5336 C.2 1 noname 0.0584 10 N2 -1.1984 6.6811 1.1297 N.2 1 noname -0.2177 11 C8 -1.3684 4.3121 0.9347 C.2 1 noname 0.0038 12 C9 -2.1364 6.8631 0.1718 C.2 1 noname 0.0594 13 C10 -2.3484 4.5242 -0.0641 C.2 1 noname 0.0254 14 C11 -1.0355 2.9832 1.2657 C.2 1 noname 0.0261 15 N3 -2.7004 5.7832 -0.4141 N.2 1 noname -0.2357 16 C12 -2.9645 3.4352 -0.7010 C.2 1 noname 0.0103 17 N4 -1.6495 1.9563 0.6288 N.2 1 noname -0.2558 18 C13 -2.5925 2.1333 -0.3330 C.2 1 noname 0.0392 19 N5 -3.1726 1.0814 -0.9429 N.3 1 noname -0.1062 20 C14 -2.8376 -0.2664 -0.6518 C.3 1 noname 0.0142 21 C15 -3.6867 -1.1953 -1.5327 C.3 1 noname 0.0114 22 N6 -3.5668 -0.7983 -2.9536 N.3 1 noname -0.2974 23 C16 -2.3419 -1.3662 -3.5605 C.3 1 noname 0.0216 24 C17 -4.7748 -1.1642 -3.7246 C.3 1 noname 0.0216 25 C18 -1.8760 -0.5042 -4.7414 C.3 1 noname 0.0559 26 C19 -5.9258 -0.1832 -3.4485 C.3 1 noname 0.0559 27 O1 -0.6461 -1.0111 -5.2394 O.3 1 noname -0.3949 28 O2 -5.4909 1.1537 -3.6644 O.3 1 noname -0.3949 29 H1 0.5596 5.3489 5.0394 H 1 noname 0.0651 30 H2 2.6096 9.0248 5.1934 H 1 noname 0.0634 31 H3 2.3766 9.2488 2.7994 H 1 noname 0.0623 32 H4 0.3555 4.4051 2.7946 H 1 noname 0.1357 33 H5 1.2445 7.5419 1.5196 H 1 noname 0.0639 34 H6 -2.4145 7.8052 -0.1051 H 1 noname 0.1062 35 H7 -0.3345 2.7803 1.9788 H 1 noname 0.0848 36 H8 -3.6695 3.5883 -1.4230 H 1 noname 0.0679 37 H9 -3.8356 1.2484 -1.6328 H 1 noname 0.1296 38 H10 -1.7787 -0.4363 -0.8478 H 1 noname 0.0445 39 H11 -3.0447 -0.4843 0.3981 H 1 noname 0.0445 40 H12 -3.3658 -2.2293 -1.3946 H 1 noname 0.0444 41 H13 -4.7187 -1.1113 -1.1956 H 1 noname 0.0444 42 H14 -1.5320 -1.3802 -2.8305 H 1 noname 0.0454 43 H15 -2.5219 -2.3892 -3.8955 H 1 noname 0.0454 44 H16 -4.5648 -1.1232 -4.7935 H 1 noname 0.0454 45 H17 -5.0898 -2.1791 -3.4745 H 1 noname 0.0454 46 H18 -2.6170 -0.5201 -5.5394 H 1 noname 0.0576 47 H19 -1.7310 0.5227 -4.4044 H 1 noname 0.0576 48 H20 -6.7528 -0.4041 -4.1234 H 1 noname 0.0576 49 H21 -6.2739 -0.2851 -2.4215 H 1 noname 0.0576 50 H22 -0.2751 -0.5031 -5.9913 H 1 noname 0.2100 51 H23 -6.1860 1.8318 -3.5274 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 1 13 7 32 1 14 8 33 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 34 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 35 1 26 16 18 1 27 16 36 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 37 1 32 20 21 1 33 20 38 1 34 20 39 1 35 21 22 1 36 21 40 1 37 21 41 1 38 22 23 1 39 22 24 1 40 23 25 1 41 23 42 1 42 23 43 1 43 24 26 1 44 24 44 1 45 24 45 1 46 25 27 1 47 25 46 1 48 25 47 1 49 26 28 1 50 26 48 1 51 26 49 1 52 27 50 1 53 28 51 1 @SUBSTRUCTURE 1 noname 1