@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3603 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 0.0000 9.5353 3.4360 Br 1 noname -0.0507 2 C1 -0.6970 7.9163 4.0371 C.2 1 noname -0.0249 3 C2 -1.2331 6.9933 3.1191 C.2 1 noname -0.0323 4 C3 -0.6861 7.6094 5.4101 C.2 1 noname -0.0570 5 C4 -1.7741 5.7683 3.5672 C.2 1 noname -0.0232 6 C5 -1.2051 6.3844 5.8602 C.2 1 noname -0.0547 7 N1 -2.2832 4.8284 2.7282 N.3 1 noname 0.0078 8 C6 -1.7412 5.4664 4.9412 C.2 1 noname -0.0552 9 C7 -3.1052 5.0404 1.6622 C.2 1 noname 0.0599 10 N2 -3.5123 6.2955 1.3353 N.2 1 noname -0.2180 11 C8 -3.5633 3.9504 0.8893 C.2 1 noname 0.0183 12 C9 -4.3343 6.5525 0.2933 C.2 1 noname 0.0598 13 C10 -4.4234 4.2485 -0.1956 C.2 1 noname 0.0101 14 C11 -3.2103 2.6085 1.1443 C.2 1 noname -0.0015 15 N3 -4.7824 5.5266 -0.4626 N.2 1 noname -0.2371 16 C12 -4.9044 3.1965 -0.9926 C.2 1 noname 0.0389 17 C13 -3.7204 1.5915 0.3184 C.2 1 noname 0.0344 18 N4 -4.5414 1.9206 -0.7115 N.2 1 noname -0.2513 19 N5 -3.3874 0.3065 0.5624 N.3 1 noname -0.1102 20 C14 -3.8605 -0.7733 -0.2254 C.3 1 noname -0.0101 21 H1 -1.2281 7.2074 2.1211 H 1 noname 0.0651 22 H2 -0.3001 8.2694 6.0872 H 1 noname 0.0634 23 H3 -1.1922 6.1594 6.8563 H 1 noname 0.0623 24 H4 -2.0752 3.9064 2.9413 H 1 noname 0.1357 25 H5 -2.1122 4.5774 5.2793 H 1 noname 0.0639 26 H6 -4.6134 7.5106 0.0813 H 1 noname 0.1062 27 H7 -2.5924 2.3675 1.9194 H 1 noname 0.0664 28 H8 -5.5255 3.3876 -1.7795 H 1 noname 0.0863 29 H9 -2.7985 0.1116 1.3075 H 1 noname 0.1292 30 H10 -3.4575 -1.7063 0.1685 H 1 noname 0.0396 31 H11 -4.9506 -0.8133 -0.1914 H 1 noname 0.0396 32 H12 -3.5345 -0.6523 -1.2594 H 1 noname 0.0396 @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 19 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1