@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3271 28 30 1 SMALL USER_CHARGES @ATOM 1 Br1 5.5849 0.5309 2.9227 Br 1 noname -0.0507 2 C1 3.8850 1.2089 2.5788 C.2 1 noname -0.0255 3 C2 2.8199 0.3340 2.2918 C.2 1 noname -0.0347 4 C3 3.6589 2.5980 2.6088 C.2 1 noname -0.0590 5 C4 1.5349 0.8451 2.0299 C.2 1 noname -0.0242 6 C5 2.3749 3.1090 2.3539 C.2 1 noname -0.0553 7 N1 0.5069 0.0021 1.7750 N.3 1 noname -0.0128 8 C6 1.3139 2.2341 2.0669 C.2 1 noname -0.0574 9 C7 0.1489 -0.4877 0.5500 C.2 1 noname 0.0278 10 C8 -0.9530 -1.3696 0.4451 C.2 1 noname 0.0003 11 C9 0.8359 -0.1477 -0.6358 C.2 1 noname 0.0253 12 C10 -1.3121 -1.8676 -0.8347 C.2 1 noname 0.0545 13 C11 -1.7160 -1.7815 1.5621 C.2 1 noname -0.0273 14 N2 0.4268 -0.6676 -1.8157 N.2 1 noname -0.1903 15 N3 -0.5891 -1.4805 -1.9106 N.2 1 noname -0.2099 16 C12 -2.3971 -2.7464 -0.9907 C.2 1 noname 0.0002 17 C13 -2.8010 -2.6615 1.4062 C.2 1 noname -0.0503 18 C14 -3.1421 -3.1434 0.1322 C.2 1 noname -0.0394 19 H1 2.9749 -0.6757 2.2699 H 1 noname 0.0651 20 H2 4.4228 3.2440 2.8178 H 1 noname 0.0634 21 H3 2.2128 4.1160 2.3780 H 1 noname 0.0623 22 H4 -0.0230 -0.2757 2.5370 H 1 noname 0.1342 23 H5 0.3828 2.6101 1.8840 H 1 noname 0.0639 24 H6 1.6368 0.4842 -0.6187 H 1 noname 0.0876 25 H7 -1.4901 -1.4465 2.4991 H 1 noname 0.0630 26 H8 -2.6451 -3.0974 -1.9156 H 1 noname 0.0646 27 H9 -3.3431 -2.9504 2.2212 H 1 noname 0.0622 28 H10 -3.9301 -3.7813 0.0223 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 1 16 9 11 2 17 10 12 1 18 10 13 2 19 11 14 1 20 11 24 1 21 12 15 1 22 12 16 2 23 13 17 1 24 13 25 1 25 14 15 2 26 16 18 1 27 16 26 1 28 17 18 2 29 17 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1