@MOLECULE 91810540 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.7397 -3.4928 5.0116 Cl 1 noname -0.0843 2 F1 -2.1995 -0.8603 -1.3981 F 1 noname -0.1606 3 O1 0.9431 -0.5163 -4.1441 O.3 1 noname -0.3331 4 O2 1.0684 -2.2045 -2.5603 O.3 1 noname -0.3158 5 O3 2.0937 2.3989 -1.3296 O.3 1 noname -0.3873 6 O4 0.1173 0.3649 -0.6768 O.3 1 noname -0.3849 7 O5 2.2736 2.5868 -4.3494 O.3 1 noname -0.3869 8 O6 3.4016 -1.9017 -4.8917 O.3 1 noname -0.2098 9 O7 4.1828 -0.4833 -3.3263 O.2 1 noname -0.2442 10 O8 1.7584 -4.8702 -2.2224 O.2 1 noname -0.2571 11 N1 -0.5718 -2.6821 -1.0300 N.2 1 noname -0.2278 12 N2 1.2064 -4.8106 0.0832 N.3 1 noname -0.1226 13 C1 1.4637 1.5693 -2.2945 C.3 1 noname 0.1139 14 C2 1.1306 0.1977 -1.6574 C.3 1 noname 0.1335 15 C3 2.3882 1.4265 -3.5389 C.3 1 noname 0.1186 16 C4 0.6399 -0.8338 -2.7523 C.3 1 noname 0.1900 17 C5 2.2049 0.1640 -4.4163 C.3 1 noname 0.1743 18 C6 3.3141 -0.7562 -4.1828 C.2 1 noname 0.1515 19 C7 0.7950 -2.8062 -1.2898 C.3 1 noname 0.2254 20 C8 1.3067 -4.2517 -1.2345 C.2 1 noname 0.1565 21 C9 -1.2109 -2.9442 0.0456 C.2 1 noname 0.0272 22 C10 -0.6734 -3.5098 1.1641 C.2 1 noname 0.0046 23 C11 0.4426 -4.4209 1.1570 C.2 1 noname 0.0065 24 C12 -2.5346 -2.6337 0.0770 C.2 1 noname 0.0196 25 C13 -1.3730 -3.1914 2.3721 C.2 1 noname 0.0053 26 C14 0.8387 -5.0681 2.3617 C.2 1 noname -0.0180 27 C15 -0.9509 -3.8349 3.5602 C.2 1 noname -0.0057 28 C16 0.1306 -4.7686 3.5535 C.2 1 noname -0.0123 29 C17 -3.0156 -1.5643 -0.6694 C.2 1 noname 0.0437 30 C18 -3.4066 -3.3858 0.8556 C.2 1 noname -0.0226 31 C19 -4.3685 -1.2469 -0.6372 C.2 1 noname -0.0021 32 C20 -4.7595 -3.0685 0.8877 C.2 1 noname -0.0576 33 C21 -5.2405 -1.9990 0.1413 C.2 1 noname -0.0405 34 H1 0.5327 2.0430 -2.6059 H 1 noname 0.0658 35 H2 2.0555 -0.1953 -1.2353 H 1 noname 0.0682 36 H3 3.4089 1.3625 -3.1619 H 1 noname 0.0662 37 H4 -0.4482 -0.8059 -2.6955 H 1 noname 0.0952 38 H5 2.2747 0.4237 -5.4726 H 1 noname 0.0743 39 H6 1.3773 -2.2688 -0.5381 H 1 noname 0.0968 40 H7 2.3045 3.2669 -1.7327 H 1 noname 0.2106 41 H8 0.4333 0.9797 0.0179 H 1 noname 0.2108 42 H9 2.5418 3.3746 -3.8318 H 1 noname 0.2107 43 H10 1.7666 -5.5866 0.2410 H 1 noname 0.1372 44 H11 3.8219 -2.6929 -4.4946 H 1 noname 0.2214 45 H12 -2.1463 -2.5263 2.3764 H 1 noname 0.0645 46 H13 1.6135 -5.7315 2.3675 H 1 noname 0.0640 47 H14 0.3989 -5.2290 4.4233 H 1 noname 0.0638 48 H15 -3.0537 -4.1705 1.4033 H 1 noname 0.0630 49 H16 -4.7214 -0.4622 -1.1849 H 1 noname 0.0653 50 H17 -5.3994 -3.6203 1.4590 H 1 noname 0.0622 51 H18 -6.2332 -1.7662 0.1649 H 1 noname 0.0623 @BOND 1 1 27 1 2 2 29 1 3 3 16 1 4 3 17 1 5 16 4 1 6 4 19 1 7 13 5 1 8 5 40 1 9 14 6 1 10 6 41 1 11 15 7 1 12 7 42 1 13 8 18 1 14 8 44 1 15 9 18 2 16 10 20 2 17 11 19 1 18 11 21 2 19 12 20 1 20 12 23 1 21 12 43 1 22 13 14 1 23 13 15 1 24 13 34 1 25 14 16 1 26 14 35 1 27 15 17 1 28 15 36 1 29 16 37 1 30 17 18 1 31 17 38 1 32 19 20 1 33 19 39 1 34 21 22 1 35 21 24 1 36 22 23 2 37 22 25 1 38 23 26 1 39 24 29 1 40 24 30 2 41 25 27 2 42 25 45 1 43 26 28 2 44 26 46 1 45 27 28 1 46 28 47 1 47 29 31 2 48 30 32 1 49 30 48 1 50 31 33 1 51 31 49 1 52 32 33 2 53 32 50 1 54 33 51 1 @SUBSTRUCTURE 1 noname 1