@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441297 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.1832 -40.4300 0.0000 Cl 1 noname -0.0726 2 C1 11.1946 -42.1123 0.0000 C.2 1 noname 0.0218 3 C2 12.6648 -42.9484 0.0001 C.2 1 noname 0.0187 4 C3 9.7471 -42.9619 0.0001 C.2 1 noname -0.0057 5 Cl2 14.1178 -42.1006 0.0001 Cl 1 noname -0.0732 6 C4 12.6692 -44.6328 0.0001 C.2 1 noname -0.0157 7 C5 9.7628 -44.6393 0.0001 C.2 1 noname -0.0289 8 C6 11.2156 -45.4775 0.0002 C.2 1 noname -0.0362 9 C7 8.3082 -45.4853 0.0002 C.3 1 noname 0.1042 10 O1 8.3138 -47.1678 0.0002 O.3 1 noname -0.3835 11 C8 6.8483 -44.6486 0.0002 C.2 1 noname -0.0357 12 C9 6.8421 -42.9705 0.0003 C.2 1 noname -0.0320 13 C10 5.3861 -45.4989 0.0003 C.2 1 noname -0.0448 14 C11 5.3861 -42.1392 0.0003 C.2 1 noname -0.0365 15 C12 3.9278 -44.6553 0.0003 C.2 1 noname -0.0532 16 C13 5.3865 -40.4563 0.0004 C.2 1 noname -0.0145 17 C14 3.9290 -42.9741 0.0004 C.2 1 noname -0.0451 18 C15 3.9284 -39.6142 0.0004 C.2 1 noname -0.0316 19 C16 6.8475 -39.6134 0.0004 C.2 1 noname -0.0316 20 C17 3.9307 -37.9269 0.0005 C.2 1 noname -0.0050 21 C18 6.8416 -37.9193 0.0005 C.2 1 noname -0.0050 22 C19 5.3824 -37.0849 0.0005 C.2 1 noname -0.0107 23 C20 5.3772 -35.4025 0.0006 C.2 1 noname 0.1063 24 P1 6.8295 -34.5491 0.0006 P.3 1 noname -0.1161 25 O2 3.9157 -34.5687 0.0006 O.2 1 noname -0.2685 26 O3 7.6750 -36.0036 0.0007 O.3 1 noname -0.2346 27 O4 8.5120 -34.5442 0.0007 O.3 1 noname -0.2346 28 O5 6.8270 -32.8740 0.0007 O.3 1 noname -0.2346 29 H1 8.7222 -42.3815 0.0001 H 1 noname 0.0642 30 H2 13.6907 -45.2189 0.0002 H 1 noname 0.0638 31 H3 11.2174 -46.6552 0.0002 H 1 noname 0.0627 32 H4 7.2900 -46.0775 0.0002 H 1 noname 0.0704 33 H5 8.3178 -48.3455 0.0003 H 1 noname 0.2114 34 H6 7.8595 -42.3772 0.0003 H 1 noname 0.0633 35 H7 5.3875 -46.6766 0.0003 H 1 noname 0.0626 36 H8 2.9072 -45.2434 0.0004 H 1 noname 0.0622 37 H9 2.9101 -42.3832 0.0004 H 1 noname 0.0629 38 H10 2.9077 -40.2021 0.0005 H 1 noname 0.0629 39 H11 7.8684 -40.2007 0.0005 H 1 noname 0.0629 40 H12 2.9105 -37.3382 0.0005 H 1 noname 0.0630 41 H13 7.8592 -37.3264 0.0005 H 1 noname 0.0630 42 H14 6.8294 -34.5491 1.1785 H 1 noname 0.1511 43 H15 8.2668 -37.0219 0.0007 H 1 noname 0.2242 44 H16 9.6897 -34.5406 0.0007 H 1 noname 0.2242 45 H17 6.8253 -31.6962 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