@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3293 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 3.8426 4.7174 5.4176 Br 1 noname -0.0507 2 C1 3.2806 4.8905 3.6507 C.2 1 noname -0.0249 3 C2 2.1775 4.1495 3.1837 C.2 1 noname -0.0323 4 C3 3.9535 5.7655 2.7788 C.2 1 noname -0.0570 5 C4 1.7494 4.2696 1.8438 C.2 1 noname -0.0232 6 C5 3.5215 5.9016 1.4488 C.2 1 noname -0.0547 7 N1 0.6774 3.5996 1.3468 N.3 1 noname 0.0086 8 C6 2.4214 5.1606 0.9868 C.2 1 noname -0.0551 9 C7 0.3863 2.2807 1.5259 C.2 1 noname 0.0679 10 N2 1.2043 1.4817 2.2610 N.2 1 noname -0.2281 11 C8 -0.7636 1.7167 0.9299 C.2 1 noname -0.0030 12 C9 0.9622 0.1658 2.4550 C.2 1 noname 0.0719 13 C10 -0.9927 0.3358 1.1450 C.2 1 noname 0.0792 14 C11 -1.6796 2.4508 0.1450 C.2 1 noname 0.0545 15 N3 -0.1328 -0.3931 1.8941 N.2 1 noname -0.2383 16 C12 -2.1157 -0.2880 0.5781 C.2 1 noname 0.0166 17 C13 -2.8147 1.8359 -0.4308 C.2 1 noname 0.0396 18 C14 -3.0158 0.4560 -0.2008 C.2 1 noname 0.0422 19 N4 -3.6957 2.5569 -1.1898 N.2 1 noname -0.0152 20 O1 -4.6688 2.0520 -1.6867 O.2 1 noname -0.1447 21 O2 -3.5418 3.7340 -1.3968 O.3 1 noname -0.1447 22 H1 1.6794 3.5236 3.8188 H 1 noname 0.0651 23 H2 4.7545 6.3096 3.1038 H 1 noname 0.0634 24 H3 4.0074 6.5407 0.8179 H 1 noname 0.0623 25 H4 0.0864 4.1037 0.7669 H 1 noname 0.1357 26 H5 2.1133 5.2697 0.0189 H 1 noname 0.0639 27 H6 1.6002 -0.3981 3.0161 H 1 noname 0.1062 28 H7 -1.5247 3.4478 -0.0149 H 1 noname 0.0655 29 H8 -2.2808 -1.2840 0.7311 H 1 noname 0.0646 30 H9 -3.8268 -0.0139 -0.6057 H 1 noname 0.0647 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 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 27 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 28 1 26 16 18 1 27 16 29 1 28 17 19 1 29 17 18 2 30 18 30 1 31 19 20 2 32 19 21 1 @SUBSTRUCTURE 1 noname 1