@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3684 31 33 1 SMALL USER_CHARGES @ATOM 1 Br1 5.8840 4.0372 3.2464 Br 1 noname -0.0507 2 C1 4.4580 4.5582 2.1684 C.2 1 noname -0.0248 3 C2 3.4010 3.6643 1.9125 C.2 1 noname -0.0318 4 C3 4.4300 5.8502 1.6115 C.2 1 noname -0.0565 5 C4 2.3190 4.0493 1.0906 C.2 1 noname -0.0231 6 C5 3.3480 6.2453 0.8066 C.2 1 noname -0.0547 7 N1 1.2600 3.2404 0.8326 N.3 1 noname 0.0160 8 C6 2.2959 5.3503 0.5536 C.2 1 noname -0.0547 9 C7 1.3029 1.9195 0.5187 C.2 1 noname 0.0892 10 N2 2.4729 1.2355 0.4137 N.2 1 noname -0.2088 11 C8 0.0929 1.2446 0.2827 C.2 1 noname 0.0555 12 C9 2.5208 -0.0803 0.0948 C.2 1 noname 0.0626 13 N3 -1.1140 1.8606 0.3648 N.2 1 noname -0.2038 14 C10 0.1688 -0.1253 -0.0481 C.2 1 noname 0.0306 15 N4 1.3668 -0.7502 -0.1341 N.2 1 noname -0.2297 16 C11 -2.2670 1.1897 0.1368 C.2 1 noname 0.0946 17 C12 -1.0401 -0.7952 -0.2801 C.2 1 noname 0.0554 18 N5 -2.2161 -0.1271 -0.1820 N.2 1 noname -0.2181 19 N6 -3.4361 1.8517 0.2339 N.3 1 noname -0.0712 20 C13 -4.6931 1.2328 0.0169 C.3 1 noname -0.0086 21 H1 3.4130 2.7313 2.3275 H 1 noname 0.0651 22 H2 5.1880 6.5103 1.7905 H 1 noname 0.0634 23 H3 3.3259 7.1843 0.4076 H 1 noname 0.0623 24 H4 0.3820 3.6554 0.8277 H 1 noname 0.1358 25 H5 1.5129 5.6484 -0.0292 H 1 noname 0.0639 26 H6 3.4178 -0.5612 0.0259 H 1 noname 0.1062 27 H7 -1.0391 -1.7861 -0.5220 H 1 noname 0.0864 28 H8 -3.4131 2.7938 0.4639 H 1 noname 0.1308 29 H9 -5.4831 1.9708 0.1520 H 1 noname 0.0396 30 H10 -4.7452 0.8358 -0.9979 H 1 noname 0.0396 31 H11 -4.8381 0.4208 0.7319 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 22 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 8 25 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 26 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 2 26 16 19 1 27 17 18 1 28 17 27 1 29 19 20 1 30 19 28 1 31 20 29 1 32 20 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1