@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3673 39 41 1 SMALL USER_CHARGES @ATOM 1 Br1 0.0000 9.3686 5.9054 Br 1 noname -0.0507 2 C1 0.8859 8.1956 4.7623 C.2 1 noname -0.0249 3 C2 0.1638 7.2076 4.0664 C.2 1 noname -0.0323 4 C3 2.2800 8.2917 4.5934 C.2 1 noname -0.0569 5 C4 0.8259 6.3196 3.1904 C.2 1 noname -0.0232 6 C5 2.9470 7.3996 3.7374 C.2 1 noname -0.0547 7 N1 0.1828 5.3346 2.5124 N.3 1 noname 0.0083 8 C6 2.2229 6.4147 3.0444 C.2 1 noname -0.0551 9 C7 -0.9842 5.4557 1.8194 C.2 1 noname 0.0584 10 N2 -1.6333 6.6468 1.7424 N.2 1 noname -0.2177 11 C8 -1.5323 4.3407 1.1504 C.2 1 noname 0.0038 12 C9 -2.7874 6.8098 1.0555 C.2 1 noname 0.0594 13 C10 -2.7384 4.5328 0.4344 C.2 1 noname 0.0254 14 C11 -0.9573 3.0546 1.1495 C.2 1 noname 0.0261 15 N3 -3.3265 5.7518 0.4095 N.2 1 noname -0.2357 16 C12 -3.3355 3.4648 -0.2545 C.2 1 noname 0.0103 17 N4 -1.5634 2.0467 0.4745 N.2 1 noname -0.2558 18 C13 -2.7195 2.2037 -0.2204 C.2 1 noname 0.0392 19 N5 -3.2826 1.1687 -0.8754 N.3 1 noname -0.1061 20 C14 -2.7136 -0.1302 -0.8923 C.3 1 noname 0.0200 21 C15 -3.6007 -1.0882 -1.6973 C.3 1 noname 0.0951 22 S1 -3.7678 -0.5391 -3.4044 S 1 noname 0.0270 23 O1 -4.3299 -1.7981 -4.1944 O.2 1 noname -0.1606 24 O2 -4.4569 0.8939 -3.3883 O.2 1 noname -0.1606 25 O3 -2.1928 -0.3200 -3.9683 O.3 1 noname -0.1454 26 H1 -0.8462 7.1276 4.1964 H 1 noname 0.0651 27 H2 2.8149 9.0037 5.0914 H 1 noname 0.0634 28 H3 3.9580 7.4667 3.6195 H 1 noname 0.0623 29 H4 0.6257 4.4736 2.4804 H 1 noname 0.1357 30 H5 2.7168 5.7697 2.4264 H 1 noname 0.0639 31 H6 -3.2445 7.7209 1.0255 H 1 noname 0.1062 32 H7 -0.0893 2.8677 1.6515 H 1 noname 0.0848 33 H8 -4.2046 3.6038 -0.7724 H 1 noname 0.0679 34 H9 -4.1067 1.3237 -1.3664 H 1 noname 0.1296 35 H10 -1.7226 -0.0942 -1.3483 H 1 noname 0.0446 36 H11 -2.6247 -0.5082 0.1277 H 1 noname 0.0446 37 H12 -3.1477 -2.0802 -1.6903 H 1 noname 0.0501 38 H13 -4.5899 -1.1461 -1.2413 H 1 noname 0.0501 39 H14 -2.1338 -0.2320 -4.9413 H 1 noname 0.2384 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 32 1 26 16 18 1 27 16 33 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 34 1 32 20 21 1 33 20 35 1 34 20 36 1 35 21 22 1 36 21 37 1 37 21 38 1 38 22 23 2 39 22 24 2 40 22 25 1 41 25 39 1 @SUBSTRUCTURE 1 noname 1