@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443940 30 33 1 SMALL USER_CHARGES @ATOM 1 Br1 15.8315 -12.1219 8.2458 Br 1 noname -0.0507 2 C1 14.5474 -11.7088 6.9628 C.2 1 noname -0.0304 3 C2 14.9134 -11.0177 5.7928 C.2 1 noname 0.0142 4 C3 13.2073 -12.0927 7.1558 C.2 1 noname -0.0393 5 C4 13.9443 -10.7067 4.8208 C.2 1 noname 0.0281 6 C5 12.2393 -11.7817 6.1858 C.2 1 noname -0.0333 7 F1 14.3183 -10.0876 3.7347 F 1 noname -0.1613 8 C6 12.5952 -11.0777 5.0208 C.2 1 noname 0.0216 9 N1 11.6251 -10.8196 4.1088 N.3 1 noname 0.0305 10 C7 11.2171 -9.5805 3.7438 C.2 1 noname 0.0953 11 N2 11.7451 -8.4394 4.2699 N.2 1 noname -0.2059 12 C8 10.2020 -9.4475 2.7869 C.2 1 noname 0.0602 13 C9 11.3310 -7.1964 3.9019 C.2 1 noname 0.0653 14 O1 9.5040 -10.3915 2.1059 O.3 1 noname -0.3617 15 C10 9.7990 -8.1644 2.4279 C.2 1 noname 0.1152 16 N3 10.3500 -7.0553 2.9729 N.2 1 noname -0.2089 17 C11 8.6499 -9.7034 1.3069 C.2 1 noname 0.0982 18 C12 8.8049 -8.3273 1.4789 C.2 1 noname 0.1034 19 C13 7.6998 -10.1804 0.3919 C.2 1 noname 0.0220 20 N4 8.0588 -7.4342 0.7839 N.2 1 noname -0.2134 21 C14 6.9277 -9.2463 -0.3280 C.2 1 noname -0.0070 22 C15 7.1277 -7.8662 -0.1109 C.2 1 noname 0.0088 23 H1 15.8854 -10.7437 5.6408 H 1 noname 0.0665 24 H2 12.9293 -12.5987 7.9979 H 1 noname 0.0635 25 H3 11.2702 -12.0667 6.3349 H 1 noname 0.0640 26 H4 11.1621 -11.5776 3.7179 H 1 noname 0.1359 27 H5 11.7570 -6.3703 4.3230 H 1 noname 0.1062 28 H6 7.5708 -11.1824 0.2499 H 1 noname 0.0651 29 H7 6.2297 -9.5643 -1.0000 H 1 noname 0.0639 30 H8 6.5727 -7.1852 -0.6299 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 25 1 12 8 9 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