@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3618 27 29 1 SMALL USER_CHARGES @ATOM 1 Br1 6.5959 5.1672 2.4031 Br 1 noname -0.0507 2 C1 4.9319 4.9942 3.2191 C.2 1 noname -0.0248 3 C2 3.8949 4.2983 2.5702 C.2 1 noname -0.0318 4 C3 4.7048 5.5643 4.4861 C.2 1 noname -0.0565 5 C4 2.6318 4.1584 3.1842 C.2 1 noname -0.0231 6 C5 3.4448 5.4413 5.0962 C.2 1 noname -0.0547 7 N1 1.5878 3.5214 2.5953 N.3 1 noname 0.0157 8 C6 2.4128 4.7474 4.4443 C.2 1 noname -0.0547 9 C7 1.6287 2.3355 1.9334 C.2 1 noname 0.0872 10 N2 2.7756 1.6226 1.7855 N.2 1 noname -0.2094 11 C8 0.4337 1.8236 1.3985 C.2 1 noname 0.0538 12 C9 2.8146 0.4357 1.1345 C.2 1 noname 0.0617 13 N3 -0.7552 2.4736 1.5095 N.2 1 noname -0.1935 14 C10 0.4956 0.5837 0.7235 C.2 1 noname 0.0380 15 N4 1.6755 -0.0721 0.6096 N.2 1 noname -0.2318 16 C11 -1.9092 1.9817 0.9936 C.2 1 noname 0.0540 17 C12 -0.6863 0.0547 0.1806 C.2 1 noname 0.0145 18 Cl1 -3.3392 2.8607 1.1806 Cl 1 noname -0.0407 19 C13 -1.8993 0.7518 0.3126 C.2 1 noname 0.0201 20 H1 4.0538 3.8964 1.6453 H 1 noname 0.0651 21 H2 5.4478 6.0713 4.9681 H 1 noname 0.0634 22 H3 3.2797 5.8594 6.0122 H 1 noname 0.0623 23 H4 0.7118 3.9275 2.6954 H 1 noname 0.1358 24 H5 1.4997 4.6675 4.8943 H 1 noname 0.0639 25 H6 3.6955 -0.0712 1.0416 H 1 noname 0.1062 26 H7 -0.6664 -0.8391 -0.3103 H 1 noname 0.0647 27 H8 -2.7573 0.3639 -0.0842 H 1 noname 0.0655 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 25 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 1 26 16 19 2 27 17 19 1 28 17 26 1 29 19 27 1 @SUBSTRUCTURE 1 noname 1