@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445940 30 31 1 SMALL USER_CHARGES @ATOM 1 Br1 8.7727 -3.2396 0.0874 Br 1 noname -0.0435 2 C1 9.7957 -4.7745 0.3974 C.2 1 noname 0.1056 3 C2 11.1996 -4.6685 0.5805 C.2 1 noname 0.1481 4 C3 9.2036 -6.0495 0.4525 C.2 1 noname -0.0202 5 O1 11.7705 -3.5515 0.5415 O.2 1 noname -0.2571 6 N1 11.9165 -5.8254 0.8045 N.3 1 noname -0.0823 7 N2 7.8616 -6.1964 0.2805 N.3 1 noname -0.1314 8 C4 10.0466 -7.1624 0.6895 C.2 1 noname 0.0431 9 N3 11.3375 -6.9733 0.8485 N.2 1 noname -0.1918 10 C5 13.2614 -5.8134 0.9886 C.2 1 noname -0.0078 11 C6 7.1626 -7.4364 0.3165 C.3 1 noname 0.0738 12 C7 14.1304 -5.6873 -0.1133 C.2 1 noname -0.0186 13 C8 13.8014 -5.9333 2.2856 C.2 1 noname -0.0186 14 C9 5.7326 -7.2173 0.0786 C.2 1 noname 0.0397 15 C10 15.5223 -5.6773 0.0787 C.2 1 noname -0.0491 16 C11 15.1933 -5.9233 2.4777 C.2 1 noname -0.0491 17 O2 4.8885 -7.5373 0.9436 O.2 1 noname -0.2935 18 N4 5.3085 -6.6733 -1.0702 N.3 1 noname -0.0862 19 C12 16.0542 -5.7952 1.3737 C.2 1 noname -0.0513 20 H1 7.3356 -5.3954 0.1255 H 1 noname 0.1287 21 H2 9.6675 -8.1074 0.7395 H 1 noname 0.0870 22 H3 7.2946 -7.9053 1.2936 H 1 noname 0.0528 23 H4 7.5456 -8.1043 -0.4573 H 1 noname 0.0528 24 H5 13.7493 -5.6013 -1.0562 H 1 noname 0.0640 25 H6 13.1803 -6.0273 3.0897 H 1 noname 0.0640 26 H7 16.1472 -5.5843 -0.7231 H 1 noname 0.0623 27 H8 15.5792 -6.0082 3.4187 H 1 noname 0.0623 28 H9 5.9485 -6.4212 -1.7532 H 1 noname 0.1271 29 H10 4.3595 -6.5362 -1.2152 H 1 noname 0.1271 30 H11 17.0641 -5.7882 1.5138 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 20 1 12 8 9 2 13 8 21 1 14 10 12 2 15 10 13 1 16 11 14 1 17 11 22 1 18 11 23 1 19 12 15 1 20 12 24 1 21 13 16 2 22 13 25 1 23 14 17 2 24 14 18 1 25 15 19 2 26 15 26 1 27 16 19 1 28 16 27 1 29 18 28 1 30 18 29 1 31 19 30 1 @SUBSTRUCTURE 1 noname 1