@MOLECULE 71301235 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.4349 -2.0837 -5.6999 Cl 1 noname -0.0824 2 F1 2.7742 1.5265 -1.8340 F 1 noname -0.1673 3 F2 4.8715 0.7956 -1.5522 F 1 noname -0.1673 4 F3 3.5026 0.9759 0.2102 F 1 noname -0.1673 5 F4 5.8090 -2.5904 -6.2186 F 1 noname -0.1661 6 F5 5.5054 -0.4145 -6.6497 F 1 noname -0.1661 7 F6 6.5768 -1.0482 -4.7888 F 1 noname -0.1661 8 F7 -0.1769 -1.8855 11.3017 F 1 noname -0.1696 9 F8 -0.1015 -0.8887 9.2984 F 1 noname -0.1696 10 F9 -1.8341 -0.5202 10.6676 F 1 noname -0.1696 11 O1 3.8991 -1.7571 -0.6244 O.3 1 noname -0.1837 12 O2 -0.1472 0.8003 5.9877 O.2 1 noname -0.2949 13 O3 -1.7832 -3.8576 7.1687 O.2 1 noname -0.2914 14 N1 3.3158 -1.9792 0.5082 N.2 1 noname -0.1949 15 N2 -1.6571 -0.7058 6.1742 N.3 1 noname -0.0710 16 N3 -2.4368 -2.1944 8.5252 N.3 1 noname -0.0693 17 C1 3.0956 -0.7926 -1.3471 C.3 1 noname 0.2237 18 C2 1.7724 -0.8277 -0.5862 C.3 1 noname 0.0378 19 C3 2.1333 -1.5095 0.6070 C.2 1 noname 0.0553 20 C4 3.0459 -1.1201 -2.8189 C.2 1 noname -0.0158 21 C5 3.5752 0.6696 -1.1242 C.3 1 noname 0.4244 22 C6 1.3532 -1.3975 1.7575 C.2 1 noname -0.0021 23 C7 -0.0284 -1.7315 1.8676 C.2 1 noname -0.0062 24 C8 4.2561 -1.1272 -3.5532 C.2 1 noname -0.0066 25 C9 1.8571 -1.4260 -3.5255 C.2 1 noname -0.0081 26 C10 -0.7552 -1.2578 3.0224 C.2 1 noname -0.0009 27 C11 1.9970 -0.6799 2.7897 C.2 1 noname -0.0133 28 C12 4.2875 -1.3968 -4.9362 C.2 1 noname 0.0049 29 C13 -0.0955 -0.5859 4.1053 C.2 1 noname 0.0113 30 C14 1.8773 -1.7134 -4.9022 C.2 1 noname 0.0014 31 C15 1.2771 -0.2957 3.9165 C.2 1 noname -0.0052 32 C16 -0.7161 -2.4398 0.8393 C.2 1 noname -0.0393 33 C17 3.0887 -1.6946 -5.6116 C.2 1 noname 0.0078 34 C18 -2.1615 -1.4144 3.0185 C.2 1 noname -0.0360 35 C19 5.5662 -1.3619 -5.6605 C.3 1 noname 0.4161 36 C20 -2.0646 -2.7785 0.9891 C.2 1 noname -0.0557 37 C21 -0.6831 -0.1616 5.3802 C.2 1 noname 0.0184 38 C22 -2.7703 -2.3118 2.1078 C.2 1 noname -0.0553 39 C23 -2.4648 -1.8680 6.1218 C.3 1 noname 0.0769 40 C24 -2.2110 -2.6906 7.3010 C.2 1 noname 0.0469 41 C25 -1.6668 -2.6396 9.6193 C.3 1 noname 0.0988 42 C26 -0.9256 -1.4526 10.2378 C.3 1 noname 0.4012 43 H1 1.0496 -1.4252 -1.1417 H 1 noname 0.0371 44 H2 1.3076 0.1425 -0.4106 H 1 noname 0.0371 45 H3 5.1205 -0.9138 -3.0496 H 1 noname 0.0632 46 H4 0.9606 -1.4400 -3.0365 H 1 noname 0.0642 47 H5 2.9748 -0.3497 2.7204 H 1 noname 0.0630 48 H6 1.7808 0.2581 4.6109 H 1 noname 0.0631 49 H7 -0.2626 -2.7442 -0.0312 H 1 noname 0.0629 50 H8 3.0929 -1.8998 -6.6147 H 1 noname 0.0644 51 H9 -2.7444 -0.8838 3.6918 H 1 noname 0.0629 52 H10 -2.5353 -3.3627 0.2911 H 1 noname 0.0622 53 H11 -3.7169 -2.6501 2.2694 H 1 noname 0.0622 54 H12 -1.8368 -0.1665 6.9602 H 1 noname 0.1319 55 H13 -3.5156 -1.5795 6.0993 H 1 noname 0.0529 56 H14 -2.2249 -2.4369 5.2235 H 1 noname 0.0529 57 H15 -3.1299 -1.5291 8.6586 H 1 noname 0.1313 58 H16 -2.3220 -3.0880 10.3662 H 1 noname 0.0526 59 H17 -0.9445 -3.3809 9.2776 H 1 noname 0.0526 @BOND 1 1 30 1 2 2 21 1 3 3 21 1 4 4 21 1 5 5 35 1 6 6 35 1 7 7 35 1 8 8 42 1 9 9 42 1 10 10 42 1 11 11 14 1 12 11 17 1 13 12 37 2 14 13 40 2 15 14 19 2 16 15 37 1 17 15 39 1 18 15 54 1 19 16 40 1 20 16 41 1 21 16 57 1 22 17 18 1 23 17 20 1 24 17 21 1 25 18 19 1 26 18 43 1 27 18 44 1 28 19 22 1 29 20 24 2 30 20 25 1 31 22 23 1 32 22 27 2 33 23 26 1 34 23 32 2 35 24 28 1 36 24 45 1 37 25 30 2 38 25 46 1 39 26 29 1 40 26 34 2 41 27 31 1 42 27 47 1 43 28 33 2 44 28 35 1 45 29 31 2 46 29 37 1 47 30 33 1 48 31 48 1 49 32 36 1 50 32 49 1 51 33 50 1 52 34 38 1 53 34 51 1 54 36 38 2 55 36 52 1 56 38 53 1 57 39 40 1 58 39 55 1 59 39 56 1 60 41 42 1 61 41 58 1 62 41 59 1 @SUBSTRUCTURE 1 noname 1