@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445929 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 9.4735 -4.4658 0.3497 Br 1 noname -0.0431 2 C1 10.3215 -6.1268 0.5298 C.2 1 noname 0.1065 3 C2 11.7445 -6.1367 0.4908 C.2 1 noname 0.0965 4 C3 9.6325 -7.3387 0.7808 C.2 1 noname 0.0307 5 O1 12.4095 -5.0906 0.3029 O.2 1 noname -0.2739 6 N1 12.4034 -7.3267 0.6869 N.3 1 noname 0.0761 7 N2 8.2554 -7.4707 0.7939 N.3 1 noname 0.0496 8 C4 10.4434 -8.4937 0.9609 C.2 1 noname 0.0478 9 N3 11.7524 -8.4086 0.9050 N.2 1 noname -0.2539 10 C5 13.8324 -7.4126 0.6730 C.3 1 noname 0.0537 11 N4 7.4614 -6.6896 0.1249 N.2 1 noname -0.2139 12 C6 7.4663 -8.3976 1.3939 C.2 1 noname 0.0230 13 C7 14.3953 -7.2356 -0.6819 C.2 1 noname -0.0477 14 N5 6.2203 -7.0405 0.2119 N.2 1 noname -0.1374 15 C8 6.1603 -8.1245 0.9910 C.2 1 noname 0.0847 16 C9 7.8273 -9.4206 2.3920 C.3 1 noname 0.0375 17 C10 15.2663 -6.1645 -0.9678 C.2 1 noname -0.0525 18 C11 14.0703 -8.1485 -1.7059 C.2 1 noname -0.0525 19 C12 4.9702 -8.7985 1.3170 C.2 1 noname 0.1454 20 C13 15.8012 -6.0064 -2.2588 C.2 1 noname -0.0593 21 C14 14.6042 -7.9925 -2.9958 C.2 1 noname -0.0593 22 O2 4.9812 -9.8215 2.0381 O.2 1 noname -0.2825 23 C15 3.6792 -8.3254 0.8041 C.3 1 noname 0.0008 24 C16 15.4692 -6.9214 -3.2727 C.2 1 noname -0.0613 25 H1 10.0274 -9.4136 1.0890 H 1 noname 0.0874 26 H2 14.1474 -8.3926 1.0390 H 1 noname 0.0507 27 H3 14.2354 -6.6656 1.3610 H 1 noname 0.0507 28 H4 7.1003 -9.4155 3.2050 H 1 noname 0.0294 29 H5 7.8313 -10.4055 1.9241 H 1 noname 0.0294 30 H6 8.8003 -9.2175 2.8340 H 1 noname 0.0294 31 H7 15.5092 -5.4944 -0.2378 H 1 noname 0.0626 32 H8 13.4422 -8.9295 -1.5108 H 1 noname 0.0626 33 H9 16.4302 -5.2284 -2.4587 H 1 noname 0.0622 34 H10 14.3632 -8.6575 -3.7318 H 1 noname 0.0622 35 H11 2.8761 -8.9724 1.1611 H 1 noname 0.0314 36 H12 3.4951 -7.3084 1.1521 H 1 noname 0.0314 37 H13 3.6881 -8.3384 -0.2858 H 1 noname 0.0314 38 H14 15.8582 -6.8073 -4.2097 H 1 noname 0.0622 @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 25 1 14 10 13 1 15 10 26 1 16 10 27 1 17 11 14 2 18 12 15 2 19 12 16 1 20 13 17 2 21 13 18 1 22 14 15 1 23 15 19 1 24 16 28 1 25 16 29 1 26 16 30 1 27 17 20 1 28 17 31 1 29 18 21 2 30 18 32 1 31 19 22 2 32 19 23 1 33 20 24 2 34 20 33 1 35 21 24 1 36 21 34 1 37 23 35 1 38 23 36 1 39 23 37 1 40 24 38 1 @SUBSTRUCTURE 1 noname 1