@MOLECULE 72725085 60 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.5279 -5.7468 -1.4029 Cl 1 noname -0.0823 2 F1 4.1113 -1.3991 4.2144 F 1 noname -0.1681 3 F2 2.8849 0.3853 4.7841 F 1 noname -0.1681 4 F3 3.4016 0.0215 2.6362 F 1 noname -0.1681 5 F4 7.9948 0.8255 0.6772 F 1 noname -0.1661 6 F5 9.4205 2.2362 -0.3175 F 1 noname -0.1661 7 F6 7.7826 1.2775 -1.5052 F 1 noname -0.1661 8 O1 1.4779 -2.0217 4.8950 O.3 1 noname -0.3823 9 O2 3.3815 6.5650 -2.9100 O.3 1 noname -0.2009 10 O3 0.8649 2.3512 2.9575 O.2 1 noname -0.2717 11 O4 3.3127 2.4095 -0.5247 O.2 1 noname -0.2905 12 O5 2.3963 8.0803 -4.2538 O.2 1 noname -0.2548 13 N1 0.8145 0.2445 1.9764 N.3 1 noname 0.0645 14 N2 1.0294 1.9970 0.6934 N.3 1 noname 0.0836 15 N3 2.9937 4.6274 -0.8876 N.3 1 noname -0.0682 16 N4 1.0027 0.9605 -0.0865 N.2 1 noname -0.2421 17 N5 4.2838 8.6922 -3.2070 N.3 1 noname -0.0484 18 C1 0.6385 -0.4670 3.2212 C.3 1 noname 0.0488 19 C2 4.2653 4.7883 -1.5232 C.3 1 noname 0.0633 20 C3 0.8473 -0.1464 0.6683 C.2 1 noname -0.0061 21 C4 1.8065 -1.4018 3.6605 C.3 1 noname 0.1630 22 C5 0.8902 1.5942 1.9668 C.2 1 noname 0.0488 23 C6 1.2592 3.3249 0.2257 C.3 1 noname 0.1034 24 C7 5.3575 4.4118 -0.5803 C.2 1 noname -0.0366 25 C8 2.5774 3.4265 -0.4163 C.2 1 noname 0.0483 26 C9 4.4412 6.2351 -2.0296 C.3 1 noname 0.0777 27 C10 0.7248 -1.4553 0.1035 C.2 1 noname -0.0194 28 C11 3.0843 -0.5771 3.8282 C.3 1 noname 0.4153 29 C12 6.2117 3.3131 -0.8699 C.2 1 noname -0.0169 30 C13 5.5063 5.0909 0.6574 C.2 1 noname -0.0490 31 C14 7.2285 2.9260 0.0385 C.2 1 noname -0.0073 32 C15 0.3178 -2.5543 0.9148 C.2 1 noname -0.0194 33 C16 0.9488 -1.7051 -1.2804 C.2 1 noname -0.0194 34 C17 6.5166 4.7179 1.5600 C.2 1 noname -0.0494 35 C18 7.3766 3.6443 1.2525 C.2 1 noname -0.0265 36 C19 8.1225 1.7962 -0.2824 C.3 1 noname 0.4161 37 C20 0.4571 -3.8809 0.4987 C.2 1 noname -0.0170 38 C21 0.8809 -3.0412 -1.7649 C.2 1 noname -0.0170 39 C22 0.6766 -4.1243 -0.8801 C.2 1 noname -0.0033 40 C23 3.3313 7.7892 -3.4770 C.2 1 noname 0.0432 41 H1 -0.2896 -1.0374 3.1856 H 1 noname 0.0471 42 H2 0.5675 0.2741 4.0173 H 1 noname 0.0471 43 H3 4.2642 4.1333 -2.4038 H 1 noname 0.0544 44 H4 1.9650 -2.1669 2.9005 H 1 noname 0.0710 45 H5 0.4841 3.5969 -0.4908 H 1 noname 0.0554 46 H6 1.2367 4.0589 1.0312 H 1 noname 0.0554 47 H7 2.4078 5.3986 -0.7921 H 1 noname 0.1317 48 H8 4.4358 6.9201 -1.1817 H 1 noname 0.0593 49 H9 5.3998 6.3616 -2.5328 H 1 noname 0.0593 50 H10 6.0655 2.7924 -1.7481 H 1 noname 0.0632 51 H11 4.8749 5.8621 0.9052 H 1 noname 0.0626 52 H12 -0.1597 -2.4238 1.8075 H 1 noname 0.0630 53 H13 1.1188 -0.9226 -1.9465 H 1 noname 0.0630 54 H14 6.6253 5.2365 2.4358 H 1 noname 0.0622 55 H15 8.1078 3.4083 1.9327 H 1 noname 0.0628 56 H16 0.6594 -2.5500 4.7876 H 1 noname 0.2109 57 H17 0.3304 -4.6253 1.1857 H 1 noname 0.0638 58 H18 0.9435 -3.2055 -2.7821 H 1 noname 0.0638 59 H19 4.2478 9.5717 -3.6144 H 1 noname 0.1295 60 H20 5.0094 8.4663 -2.6042 H 1 noname 0.1295 @BOND 1 1 39 1 2 2 28 1 3 3 28 1 4 4 28 1 5 5 36 1 6 6 36 1 7 7 36 1 8 21 8 1 9 8 56 1 10 9 26 1 11 9 40 1 12 10 22 2 13 11 25 2 14 12 40 2 15 13 18 1 16 13 20 1 17 13 22 1 18 14 16 1 19 14 22 1 20 14 23 1 21 19 15 1 22 15 25 1 23 15 47 1 24 16 20 2 25 17 40 1 26 17 59 1 27 17 60 1 28 18 21 1 29 18 41 1 30 18 42 1 31 19 24 1 32 19 26 1 33 19 43 1 34 20 27 1 35 21 28 1 36 21 44 1 37 23 25 1 38 23 45 1 39 23 46 1 40 24 29 2 41 24 30 1 42 26 48 1 43 26 49 1 44 27 32 2 45 27 33 1 46 29 31 1 47 29 50 1 48 30 34 2 49 30 51 1 50 31 35 2 51 31 36 1 52 32 37 1 53 32 52 1 54 33 38 2 55 33 53 1 56 34 35 1 57 34 54 1 58 35 55 1 59 37 39 2 60 37 57 1 61 38 39 1 62 38 58 1 @SUBSTRUCTURE 1 noname 1