@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3273 28 30 1 SMALL USER_CHARGES @ATOM 1 Br1 1.6817 5.2285 2.6562 Br 1 noname -0.0507 2 C1 2.5996 4.1845 1.4182 C.2 1 noname -0.0248 3 C2 2.3886 2.7935 1.3722 C.2 1 noname -0.0322 4 C3 3.5106 4.7816 0.5272 C.2 1 noname -0.0569 5 C4 3.0756 1.9935 0.4322 C.2 1 noname -0.0232 6 C5 4.2096 3.9896 -0.3987 C.2 1 noname -0.0547 7 N1 2.9266 0.6454 0.3603 N.3 1 noname 0.0081 8 C6 3.9966 2.6015 -0.4407 C.2 1 noname -0.0550 9 C7 1.7525 -0.0354 0.4103 C.2 1 noname 0.0505 10 N2 0.5454 0.5786 0.5394 N.2 1 noname -0.2368 11 C8 1.7704 -1.4394 0.3123 C.2 1 noname 0.0171 12 C9 -0.6296 -0.0963 0.5834 C.2 1 noname 0.0585 13 N3 0.6003 -2.1244 0.3544 N.2 1 noname -0.2338 14 C10 -0.6007 -1.5083 0.4874 C.2 1 noname 0.0219 15 C11 -1.8567 0.5756 0.7214 C.2 1 noname -0.0070 16 C12 -1.8007 -2.2393 0.5295 C.2 1 noname -0.0133 17 C13 -3.0548 -0.1603 0.7635 C.2 1 noname -0.0483 18 C14 -3.0269 -1.5643 0.6686 C.2 1 noname -0.0507 19 H1 1.7376 2.3555 2.0263 H 1 noname 0.0651 20 H2 3.6736 5.7896 0.5492 H 1 noname 0.0634 21 H3 4.8746 4.4236 -1.0407 H 1 noname 0.0623 22 H4 3.7295 0.1234 0.2113 H 1 noname 0.1357 23 H5 4.5126 2.0355 -1.1157 H 1 noname 0.0639 24 H6 2.6524 -1.9414 0.2104 H 1 noname 0.0873 25 H7 -1.8798 1.5937 0.7905 H 1 noname 0.0646 26 H8 -1.7848 -3.2573 0.4605 H 1 noname 0.0646 27 H9 -3.9469 0.3247 0.8645 H 1 noname 0.0623 28 H10 -3.8989 -2.0932 0.7006 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 19 1 6 4 6 2 7 4 20 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 21 1 12 7 9 1 13 7 22 1 14 8 23 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 24 1 20 12 14 1 21 12 15 2 22 13 14 1 23 14 16 2 24 15 17 1 25 15 25 1 26 16 18 1 27 16 26 1 28 17 18 2 29 17 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1