@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445932 39 41 1 SMALL USER_CHARGES @ATOM 1 Br1 7.6734 -4.4420 0.0000 Br 1 noname -0.0431 2 C1 8.5104 -5.0040 1.5800 C.2 1 noname 0.1226 3 C2 9.9354 -5.0039 1.5961 C.2 1 noname 0.1520 4 C3 7.8093 -5.4950 2.7091 C.2 1 noname 0.0338 5 O1 10.5993 -4.5899 0.6141 O.2 1 noname -0.2564 6 N1 10.5783 -5.4829 2.7152 N.3 1 noname -0.0829 7 N2 6.4302 -5.4979 2.8341 N.3 1 noname 0.0496 8 C4 8.6072 -5.9449 3.7962 C.2 1 noname 0.0606 9 N3 9.9183 -5.9099 3.7263 N.2 1 noname -0.1877 10 C5 11.9313 -5.5249 2.8072 C.2 1 noname -0.0124 11 N4 5.6601 -4.6518 2.2192 N.2 1 noname -0.2139 12 C6 5.6191 -6.2629 3.6072 C.2 1 noname 0.0230 13 C7 12.6453 -6.6228 2.2883 C.2 1 noname -0.0053 14 C8 12.6343 -4.4698 3.4233 C.2 1 noname -0.0053 15 N5 4.4150 -4.7788 2.5423 N.2 1 noname -0.1374 16 C9 4.3271 -5.7748 3.4283 C.2 1 noname 0.0847 17 C10 5.9481 -7.4699 4.3893 C.3 1 noname 0.0375 18 C11 14.0482 -6.6608 2.3744 C.2 1 noname -0.0080 19 C12 14.0372 -4.5078 3.5084 C.2 1 noname -0.0080 20 C13 3.1220 -6.2068 4.0123 C.2 1 noname 0.1454 21 C14 14.7472 -5.5987 2.9754 C.2 1 noname 0.0167 22 O2 3.1059 -7.1358 4.8504 O.2 1 noname -0.2825 23 C15 1.8509 -5.5637 3.6623 C.3 1 noname 0.0008 24 O3 16.1052 -5.6357 3.0615 O.3 1 noname -0.2106 25 C16 16.9141 -5.1106 1.9995 C.3 1 noname 0.5273 26 F1 18.2291 -5.2816 2.3496 F 1 noname -0.1435 27 F2 16.7011 -5.7766 0.8166 F 1 noname -0.1435 28 F3 16.6971 -3.7656 1.8136 F 1 noname -0.1435 29 H1 8.1822 -6.2589 4.6663 H 1 noname 0.0874 30 H2 12.1452 -7.3948 1.8464 H 1 noname 0.0641 31 H3 12.1262 -3.6718 3.8064 H 1 noname 0.0641 32 H4 5.1950 -8.2399 4.2163 H 1 noname 0.0294 33 H5 6.9051 -7.8888 4.0863 H 1 noname 0.0294 34 H6 5.9710 -7.2238 5.4513 H 1 noname 0.0294 35 H7 14.5592 -7.4578 1.9954 H 1 noname 0.0650 36 H8 14.5402 -3.7397 3.9534 H 1 noname 0.0650 37 H9 1.0328 -6.0297 4.2144 H 1 noname 0.0314 38 H10 1.8918 -4.5037 3.9144 H 1 noname 0.0314 39 H11 1.6649 -5.6737 2.5924 H 1 noname 0.0314 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 9 2 13 8 29 1 14 10 13 2 15 10 14 1 16 11 15 2 17 12 16 2 18 12 17 1 19 13 18 1 20 13 30 1 21 14 19 2 22 14 31 1 23 15 16 1 24 16 20 1 25 17 32 1 26 17 33 1 27 17 34 1 28 18 21 2 29 18 35 1 30 19 21 1 31 19 36 1 32 20 22 2 33 20 23 1 34 21 24 1 35 23 37 1 36 23 38 1 37 23 39 1 38 24 25 1 39 25 26 1 40 25 27 1 41 25 28 1 @SUBSTRUCTURE 1 noname 1