@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3300 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 1.4122 3.4448 6.1002 Br 1 noname -0.0507 2 C1 1.4642 3.3338 4.2424 C.2 1 noname -0.0249 3 C2 0.4071 2.7229 3.5404 C.2 1 noname -0.0325 4 C3 2.5591 3.8619 3.5334 C.2 1 noname -0.0571 5 C4 0.4451 2.6370 2.1355 C.2 1 noname -0.0232 6 C5 2.5970 3.7810 2.1305 C.2 1 noname -0.0547 7 N1 -0.5779 2.0610 1.4646 N.3 1 noname 0.0025 8 C6 1.5400 3.1720 1.4326 C.2 1 noname -0.0553 9 C7 -0.6529 0.7342 1.1777 C.2 1 noname 0.0226 10 N2 0.3449 -0.1046 1.5578 N.2 1 noname -0.2338 11 C8 -1.7659 0.2113 0.4838 C.2 1 noname 0.0037 12 C9 0.3208 -1.4306 1.2978 C.2 1 noname 0.0252 13 C10 -1.7720 -1.1836 0.2238 C.2 1 noname 0.0319 14 C11 -2.8519 1.0013 0.0478 C.2 1 noname -0.0393 15 N3 -0.7351 -1.9535 0.6369 N.2 1 noname -0.2397 16 C12 -2.8570 -1.7695 -0.4620 C.2 1 noname 0.0169 17 C13 -3.9280 0.4114 -0.6350 C.2 1 noname -0.0500 18 N4 -2.8761 -3.0894 -0.7129 N.3 1 noname -0.1421 19 C14 -3.9311 -0.9694 -0.8889 C.2 1 noname -0.0340 20 H1 -0.3918 2.3370 4.0475 H 1 noname 0.0651 21 H2 3.3320 4.3079 4.0294 H 1 noname 0.0634 22 H3 3.3919 4.1640 1.6186 H 1 noname 0.0623 23 H4 -1.3039 2.6341 1.1747 H 1 noname 0.1357 24 H5 1.5709 3.1160 0.4137 H 1 noname 0.0639 25 H6 1.0898 -2.0295 1.5989 H 1 noname 0.1062 26 H7 -2.8680 2.0063 0.2229 H 1 noname 0.0630 27 H8 -4.7100 0.9884 -0.9479 H 1 noname 0.0623 28 H9 -3.6241 -3.4883 -1.1829 H 1 noname 0.1243 29 H10 -2.1352 -3.6433 -0.4189 H 1 noname 0.1243 30 H11 -4.7181 -1.3893 -1.3858 H 1 noname 0.0639 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 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 25 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 26 1 26 16 18 1 27 16 19 1 28 17 19 2 29 17 27 1 30 18 28 1 31 18 29 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1