@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3547 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 4.6383 5.5319 3.9237 Br 1 noname -0.0507 2 C1 3.9102 5.2150 2.2398 C.2 1 noname -0.0249 3 C2 2.6732 4.5531 2.1188 C.2 1 noname -0.0324 4 C3 4.5932 5.6370 1.0838 C.2 1 noname -0.0571 5 C4 2.1222 4.3081 0.8459 C.2 1 noname -0.0232 6 C5 4.0422 5.3981 -0.1870 C.2 1 noname -0.0547 7 N1 0.9271 3.6872 0.7340 N.3 1 noname 0.0029 8 C6 2.8071 4.7371 -0.3059 C.2 1 noname -0.0553 9 C7 0.7691 2.3393 0.6520 C.2 1 noname 0.0250 10 N2 1.8530 1.5193 0.6660 N.2 1 noname -0.2356 11 C8 -0.5198 1.7713 0.5511 C.2 1 noname -0.0035 12 C9 1.7500 0.1734 0.5881 C.2 1 noname 0.0277 13 C10 -0.5999 0.3594 0.4721 C.2 1 noname 0.0285 14 C11 -1.7099 2.5304 0.5281 C.2 1 noname -0.0064 15 N3 0.5260 -0.3915 0.4921 N.2 1 noname -0.2460 16 C12 -1.8510 -0.2735 0.3722 C.2 1 noname 0.0245 17 C13 -2.9619 1.8954 0.4292 C.2 1 noname 0.0114 18 C14 -3.0350 0.4875 0.3502 C.2 1 noname 0.0133 19 N4 -4.0660 2.6665 0.4112 N.3 1 noname -0.1451 20 Cl1 -4.5201 -0.3234 0.2313 Cl 1 noname -0.0743 21 H1 2.1702 4.2451 2.9519 H 1 noname 0.0651 22 H2 5.4901 6.1191 1.1579 H 1 noname 0.0634 23 H3 4.5381 5.7052 -1.0239 H 1 noname 0.0623 24 H4 0.1331 4.2422 0.7150 H 1 noname 0.1357 25 H5 2.4111 4.5672 -1.2309 H 1 noname 0.0639 26 H6 2.5869 -0.4094 0.6021 H 1 noname 0.1062 27 H7 -1.6709 3.5484 0.5851 H 1 noname 0.0647 28 H8 -1.8920 -1.2934 0.3172 H 1 noname 0.0661 29 H9 -4.9420 2.2565 0.3383 H 1 noname 0.1243 30 H10 -3.9880 3.6315 0.4712 H 1 noname 0.1243 @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 18 20 1 31 19 29 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1