@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3436 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 2.1476 2.5058 -4.0293 Br 1 noname -0.0501 2 C1 3.5175 2.6669 -2.7653 C.2 1 noname -0.0014 3 C2 3.4004 2.2269 -1.4173 C.2 1 noname 0.0125 4 C3 4.7185 3.2529 -3.2112 C.2 1 noname -0.0282 5 C4 4.5074 2.3900 -0.5382 C.2 1 noname -0.0014 6 C5 2.1994 1.6280 -0.9582 C.2 1 noname -0.0080 7 C6 5.8024 3.4070 -2.3372 C.2 1 noname -0.0449 8 Br2 4.4883 1.8650 1.2577 Br 1 noname -0.0501 9 C7 5.6974 2.9770 -1.0082 C.2 1 noname -0.0282 10 C8 2.0253 0.2250 -0.9442 C.2 1 noname 0.0512 11 C9 1.1383 2.4360 -0.4972 C.2 1 noname -0.0063 12 N1 0.8642 -0.3118 -0.4972 N.2 1 noname -0.2212 13 N2 2.9813 -0.6188 -1.3642 N.3 1 noname -0.1128 14 C10 -0.0536 1.8471 -0.0401 C.2 1 noname -0.0238 15 C11 -0.1707 0.4402 -0.0491 C.2 1 noname 0.0509 16 C12 -1.1556 2.5782 0.4329 C.2 1 noname 0.0244 17 N3 -1.3057 -0.1557 0.3849 N.2 1 noname -0.1960 18 N4 -2.2667 1.9272 0.8549 N.2 1 noname -0.2288 19 C13 -2.3498 0.5763 0.8359 C.2 1 noname 0.0966 20 N5 -3.4598 -0.0336 1.2600 N.3 1 noname -0.0782 21 H1 4.8144 3.5719 -4.1762 H 1 noname 0.0634 22 H2 6.6694 3.8320 -2.6691 H 1 noname 0.0623 23 H3 6.4993 3.0981 -0.3861 H 1 noname 0.0634 24 H4 1.2343 3.4541 -0.4961 H 1 noname 0.0638 25 H5 2.8222 -1.5748 -1.3381 H 1 noname 0.1258 26 H6 3.8272 -0.2757 -1.6901 H 1 noname 0.1258 27 H7 -1.1277 3.5982 0.4619 H 1 noname 0.0848 28 H8 -3.5148 -1.0005 1.2450 H 1 noname 0.1273 29 H9 -4.2069 0.4934 1.5830 H 1 noname 0.1273 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 21 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 22 1 14 9 23 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 24 1 19 12 15 1 20 13 25 1 21 13 26 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 27 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 28 1 31 20 29 1 @SUBSTRUCTURE 1 noname 1