@MOLECULE 56941241 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8045 -5.1736 -1.0568 Cl 1 noname -0.0768 2 F1 -4.5579 -8.3364 -0.4439 F 1 noname -0.1646 3 O1 -11.0513 0.2692 3.7728 O.3 1 noname -0.2211 4 O2 -9.4896 0.5374 5.3734 O.2 1 noname -0.2623 5 N1 1.0064 1.7356 -0.1456 N.3 1 noname -0.0158 6 N2 1.9683 0.9833 0.2888 N.2 1 noname -0.2949 7 C1 -3.1655 -1.8780 0.4666 C.2 1 noname -0.0246 8 C2 -3.0669 -3.0271 -0.2773 C.2 1 noname -0.0177 9 C3 -2.1404 -0.8731 0.3257 C.2 1 noname -0.0302 10 C4 -2.9330 -2.7519 -1.7209 C.3 1 noname -0.0294 11 C5 -4.2512 -1.5227 1.3109 C.2 1 noname -0.0386 12 C6 -3.2764 -4.4283 0.0137 C.2 1 noname -0.0133 13 C7 -0.8077 -1.1900 0.7080 C.2 1 noname -0.0150 14 C8 0.1702 -0.2033 0.4920 C.2 1 noname 0.0020 15 C9 -2.4620 0.4363 -0.1274 C.2 1 noname -0.0336 16 C10 -0.1301 1.0330 -0.0281 C.2 1 noname -0.0560 17 C11 -1.4573 1.4075 -0.2952 C.2 1 noname -0.0302 18 C12 -5.5955 -1.9764 1.0266 C.2 1 noname -0.0422 19 C13 -4.0832 -0.5524 2.3560 C.2 1 noname -0.0422 20 C14 -4.3221 -2.6898 -2.3592 C.3 1 noname -0.0612 21 C15 -2.4215 -5.4268 -0.5954 C.2 1 noname 0.0142 22 C16 -4.3381 -4.9470 0.8282 C.2 1 noname -0.0238 23 C17 1.5362 -0.2162 0.7202 C.2 1 noname 0.0273 24 C18 -6.6931 -1.5143 1.7855 C.2 1 noname -0.0445 25 C19 -5.1881 -0.1089 3.1137 C.2 1 noname -0.0445 26 C20 -6.4612 -0.6081 2.8363 C.2 1 noname -0.0412 27 C21 -2.8827 -6.7396 -0.8124 C.2 1 noname 0.0266 28 C22 -4.7695 -6.2847 0.6709 C.2 1 noname -0.0030 29 C23 -4.0934 -7.1428 -0.2222 C.2 1 noname 0.0318 30 C24 -7.5217 -0.1976 3.7565 C.2 1 noname -0.0099 31 C25 -8.7841 -0.1553 3.3401 C.2 1 noname 0.0584 32 C26 -9.7700 0.2263 4.1956 C.2 1 noname 0.0912 33 H1 -2.4246 -1.7983 -1.8634 H 1 noname 0.0313 34 H2 -2.3528 -3.5466 -2.1899 H 1 noname 0.0313 35 H3 -0.5661 -2.0845 1.1586 H 1 noname 0.0636 36 H4 -3.4447 0.6856 -0.3142 H 1 noname 0.0629 37 H5 -1.6996 2.3452 -0.5963 H 1 noname 0.0643 38 H6 -5.8243 -2.6201 0.2508 H 1 noname 0.0629 39 H7 -3.1817 -0.1053 2.5368 H 1 noname 0.0629 40 H8 -4.2231 -2.4866 -3.4255 H 1 noname 0.0234 41 H9 -4.9023 -1.8951 -1.8902 H 1 noname 0.0234 42 H10 -4.8304 -3.6434 -2.2167 H 1 noname 0.0234 43 H11 -4.8209 -4.3669 1.5148 H 1 noname 0.0630 44 H12 2.0923 -0.9689 1.1258 H 1 noname 0.0863 45 H13 -7.6391 -1.8325 1.5751 H 1 noname 0.0629 46 H14 -5.0566 0.5732 3.8605 H 1 noname 0.0629 47 H15 1.0923 2.6379 -0.4910 H 1 noname 0.1754 48 H16 -2.3466 -7.3880 -1.3891 H 1 noname 0.0669 49 H17 -5.5689 -6.6290 1.2028 H 1 noname 0.0653 50 H18 -7.2997 0.0488 4.6893 H 1 noname 0.0631 51 H19 -9.0061 -0.4017 2.4073 H 1 noname 0.0686 52 H20 -11.7818 0.1057 4.4054 H 1 noname 0.2216 @BOND 1 1 21 1 2 2 29 1 3 3 32 1 4 3 52 1 5 4 32 2 6 5 6 1 7 5 16 1 8 5 47 1 9 6 23 2 10 7 8 2 11 7 9 1 12 7 11 1 13 8 10 1 14 8 12 1 15 9 13 2 16 9 15 1 17 10 20 1 18 10 33 1 19 10 34 1 20 11 18 2 21 11 19 1 22 12 21 2 23 12 22 1 24 13 14 1 25 13 35 1 26 14 16 2 27 14 23 1 28 15 17 2 29 15 36 1 30 16 17 1 31 17 37 1 32 18 24 1 33 18 38 1 34 19 25 2 35 19 39 1 36 20 40 1 37 20 41 1 38 20 42 1 39 21 27 1 40 22 28 2 41 22 43 1 42 23 44 1 43 24 26 2 44 24 45 1 45 25 26 1 46 25 46 1 47 26 30 1 48 27 29 2 49 27 48 1 50 28 29 1 51 28 49 1 52 30 31 2 53 30 50 1 54 31 32 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1