@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443941 30 33 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.5048 -10.2231 8.8207 Cl 1 noname -0.0642 2 C1 12.6448 -10.7880 7.2279 C.2 1 noname 0.0350 3 C2 13.7267 -11.5989 6.8199 C.2 1 noname 0.0277 4 C3 11.6478 -10.4380 6.2950 C.2 1 noname -0.0090 5 F1 14.6756 -11.9519 7.6450 F 1 noname -0.1617 6 C4 13.7976 -12.0519 5.4901 C.2 1 noname -0.0007 7 C5 11.7247 -10.8789 4.9571 C.2 1 noname -0.0239 8 C6 12.7996 -11.6978 4.5672 C.2 1 noname -0.0385 9 N1 10.7767 -10.5919 4.0282 N.3 1 noname 0.0170 10 C7 10.1837 -9.3879 3.8282 C.2 1 noname 0.0951 11 N2 10.4826 -8.2729 4.5502 N.2 1 noname -0.2068 12 C8 9.2207 -9.2668 2.8173 C.2 1 noname 0.0593 13 C9 9.8876 -7.0679 4.3333 C.2 1 noname 0.0652 14 O1 8.7327 -10.1918 1.9524 O.3 1 noname -0.3618 15 C10 8.6277 -8.0239 2.6164 C.2 1 noname 0.1151 16 N3 8.9516 -6.9409 3.3584 N.2 1 noname -0.2097 17 C11 7.8207 -9.5328 1.1935 C.2 1 noname 0.0982 18 C12 7.7307 -8.1938 1.5755 C.2 1 noname 0.1034 19 C13 7.0177 -10.0057 0.1466 C.2 1 noname 0.0220 20 N4 6.8847 -7.3328 0.9586 N.2 1 noname -0.2134 21 C14 6.1407 -9.1057 -0.4902 C.2 1 noname -0.0070 22 C15 6.0916 -7.7617 -0.0622 C.2 1 noname 0.0088 23 H1 10.8568 -9.8630 6.5890 H 1 noname 0.0656 24 H2 14.5745 -12.6418 5.1912 H 1 noname 0.0654 25 H3 12.8626 -12.0367 3.6063 H 1 noname 0.0640 26 H4 10.5317 -11.3058 3.4183 H 1 noname 0.1358 27 H5 10.1445 -6.2619 4.9023 H 1 noname 0.1062 28 H6 7.0676 -10.9806 -0.1472 H 1 noname 0.0651 29 H7 5.5457 -9.4226 -1.2561 H 1 noname 0.0639 30 H8 5.4586 -7.1057 -0.5201 H 1 noname 0.0839 @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 23 1 8 6 8 2 9 6 24 1 10 7 9 1 11 7 8 1 12 8 25 1 13 9 10 1 14 9 26 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 27 1 22 14 17 1 23 15 18 1 24 15 16 1 25 17 19 1 26 17 18 2 27 18 20 1 28 19 21 2 29 19 28 1 30 20 22 2 31 21 22 1 32 21 29 1 33 22 30 1 @SUBSTRUCTURE 1 noname 1