@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3622 31 33 1 SMALL USER_CHARGES @ATOM 1 Br1 5.2914 3.6137 6.2636 Br 1 noname -0.0507 2 C1 4.3783 4.3668 4.8266 C.2 1 noname -0.0248 3 C2 3.3352 3.6568 4.2017 C.2 1 noname -0.0318 4 C3 4.7243 5.6498 4.3637 C.2 1 noname -0.0565 5 C4 2.6422 4.2168 3.1057 C.2 1 noname -0.0231 6 C5 4.0262 6.2199 3.2867 C.2 1 noname -0.0547 7 N1 1.6151 3.5869 2.4797 N.3 1 noname 0.0158 8 C6 2.9872 5.5079 2.6647 C.2 1 noname -0.0547 9 C7 1.5670 2.2798 2.1137 C.2 1 noname 0.0877 10 N2 2.5970 1.4209 2.3408 N.2 1 noname -0.2093 11 C8 0.4159 1.8059 1.4618 C.2 1 noname 0.0527 12 C9 2.5539 0.1199 1.9678 C.2 1 noname 0.0615 13 N3 -0.6521 2.6020 1.1898 N.2 1 noname -0.1958 14 C10 0.3909 0.4449 1.0818 C.2 1 noname 0.0255 15 N4 1.4509 -0.3570 1.3438 N.2 1 noname -0.2342 16 C11 -1.7681 2.1480 0.5599 C.2 1 noname 0.0685 17 C12 -0.7511 -0.0500 0.4308 C.2 1 noname 0.0146 18 O1 -2.8222 2.9661 0.2979 O.3 1 noname -0.2434 19 C13 -1.8371 0.8010 0.1669 C.2 1 noname 0.0201 20 C14 -2.7702 4.3382 0.6960 C.3 1 noname 0.0440 21 H1 3.0732 2.7308 4.5447 H 1 noname 0.0651 22 H2 5.4783 6.1759 4.8077 H 1 noname 0.0634 23 H3 4.2742 7.1530 2.9557 H 1 noname 0.0623 24 H4 0.8540 4.1339 2.2268 H 1 noname 0.1358 25 H5 2.4851 5.9330 1.8837 H 1 noname 0.0639 26 H6 3.3449 -0.4950 2.1559 H 1 noname 0.1062 27 H7 -0.7941 -1.0300 0.1479 H 1 noname 0.0647 28 H8 -2.6682 0.4450 -0.3069 H 1 noname 0.0668 29 H9 -3.6983 4.8272 0.4010 H 1 noname 0.0535 30 H10 -2.6583 4.4122 1.7790 H 1 noname 0.0535 31 H11 -1.9332 4.8402 0.2080 H 1 noname 0.0535 @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 1 26 16 19 2 27 17 19 1 28 17 27 1 29 18 20 1 30 19 28 1 31 20 29 1 32 20 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1