@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441296 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 29.4849 -42.7999 0.0000 Cl 1 noname -0.0726 2 C1 29.4965 -44.4824 0.0000 C.2 1 noname 0.0218 3 C2 30.9666 -45.3185 0.0001 C.2 1 noname 0.0187 4 C3 28.0490 -45.3316 0.0001 C.2 1 noname -0.0057 5 Cl2 32.4198 -44.4703 0.0001 Cl 1 noname -0.0732 6 C4 30.9710 -47.0027 0.0001 C.2 1 noname -0.0157 7 C5 28.0647 -47.0090 0.0001 C.2 1 noname -0.0289 8 C6 29.5176 -47.8474 0.0002 C.2 1 noname -0.0362 9 C7 26.6101 -47.8552 0.0002 C.3 1 noname 0.1042 10 O1 26.6156 -49.5375 0.0002 O.3 1 noname -0.3835 11 C8 25.1501 -47.0187 0.0002 C.2 1 noname -0.0357 12 C9 25.1440 -45.3404 0.0003 C.2 1 noname -0.0320 13 C10 23.6880 -47.8686 0.0003 C.2 1 noname -0.0448 14 C11 23.6877 -44.5088 0.0003 C.2 1 noname -0.0365 15 C12 22.2297 -47.0252 0.0003 C.2 1 noname -0.0532 16 C13 23.6881 -42.8262 0.0004 C.2 1 noname -0.0145 17 C14 22.2309 -45.3442 0.0004 C.2 1 noname -0.0451 18 C15 22.2302 -41.9842 0.0004 C.2 1 noname -0.0316 19 C16 25.1493 -41.9832 0.0004 C.2 1 noname -0.0316 20 C17 22.2324 -40.2967 0.0005 C.2 1 noname -0.0050 21 C18 25.1434 -40.2893 0.0005 C.2 1 noname -0.0050 22 C19 23.6845 -39.4549 0.0005 C.2 1 noname -0.0107 23 C20 23.6791 -37.7723 0.0006 C.2 1 noname 0.1063 24 P1 25.1314 -36.9191 0.0006 P.3 1 noname -0.1161 25 O2 22.2177 -36.9385 0.0006 O.2 1 noname -0.2685 26 O3 25.9769 -38.3738 0.0007 O.3 1 noname -0.2346 27 O4 26.8139 -36.9139 0.0007 O.3 1 noname -0.2346 28 O5 25.1289 -35.2440 0.0007 O.3 1 noname -0.2346 29 H1 27.0241 -44.7511 0.0001 H 1 noname 0.0642 30 H2 31.9925 -47.5886 0.0002 H 1 noname 0.0638 31 H3 29.5194 -49.0252 0.0002 H 1 noname 0.0627 32 H4 25.5919 -48.4474 0.0002 H 1 noname 0.0704 33 H5 26.6194 -50.7153 0.0003 H 1 noname 0.2114 34 H6 26.1614 -44.7473 0.0003 H 1 noname 0.0633 35 H7 23.6892 -49.0463 0.0003 H 1 noname 0.0626 36 H8 21.2093 -47.6134 0.0004 H 1 noname 0.0622 37 H9 21.2119 -44.7533 0.0004 H 1 noname 0.0629 38 H10 21.2098 -42.5724 0.0005 H 1 noname 0.0629 39 H11 26.1702 -42.5705 0.0005 H 1 noname 0.0629 40 H12 21.2122 -39.7078 0.0005 H 1 noname 0.0630 41 H13 26.1610 -39.6966 0.0005 H 1 noname 0.0630 42 H14 25.1313 -36.9191 1.1785 H 1 noname 0.1511 43 H15 26.5687 -39.3921 0.0007 H 1 noname 0.2242 44 H16 27.9917 -36.9104 0.0007 H 1 noname 0.2242 45 H17 25.1272 -34.0662 0.0007 H 1 noname 0.2242 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 11 1 15 9 32 1 16 10 33 1 17 11 12 2 18 11 13 1 19 12 14 1 20 12 34 1 21 13 15 2 22 13 35 1 23 14 16 1 24 14 17 2 25 15 17 1 26 15 36 1 27 16 18 2 28 16 19 1 29 17 37 1 30 18 20 1 31 18 38 1 32 19 21 2 33 19 39 1 34 20 22 2 35 20 40 1 36 21 22 1 37 21 41 1 38 22 23 1 39 23 24 1 40 23 25 2 41 24 26 1 42 24 27 1 43 24 28 1 44 24 42 1 45 26 43 1 46 27 44 1 47 28 45 1 @SUBSTRUCTURE 1 noname 1