@MOLECULE 78759272 61 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.9915 -9.0754 0.1333 Cl 1 noname -0.1181 2 F1 1.7153 -2.1567 -1.9960 F 1 noname -0.2392 3 O1 4.1040 -4.9958 -1.7324 O.3 1 noname -0.3328 4 O2 2.7807 -6.7171 -2.6321 O.3 1 noname -0.3436 5 O3 1.5981 -1.8274 1.6046 O.3 1 noname -0.3896 6 O4 5.5468 -5.4690 0.5858 O.2 1 noname -0.2811 7 O5 -2.7196 0.6133 -3.8848 O.2 1 noname -0.3034 8 C1 2.5975 -4.5558 0.1671 C.3 1 noname 0.0124 9 C2 1.3463 -4.5547 -0.8045 C.3 1 noname -0.0240 10 C3 0.2881 -3.4746 -0.4686 C.3 1 noname 0.0006 11 C4 3.4776 -5.6480 -0.5898 C.3 1 noname 0.1625 12 C5 0.9766 -2.0700 -0.8127 C.3 1 noname 0.1519 13 C6 2.3950 -6.5802 -1.2667 C.3 1 noname 0.0981 14 C7 0.9987 -6.0055 -1.0634 C.3 1 noname -0.0194 15 C8 3.1829 -3.0926 0.2845 C.3 1 noname -0.0148 16 C9 2.1252 -1.9282 0.2818 C.3 1 noname 0.0902 17 C10 -0.0795 -0.8693 -1.0999 C.3 1 noname 0.0442 18 C11 -1.1097 -3.7106 -1.0882 C.3 1 noname -0.0432 19 C12 2.3027 -4.9595 1.6601 C.3 1 noname -0.0560 20 C13 -1.9781 -2.5513 -0.6010 C.3 1 noname -0.0302 21 C14 3.9133 -5.8580 -2.8658 C.3 1 noname 0.1645 22 C15 4.6449 -6.2559 0.1919 C.2 1 noname 0.1686 23 C16 -1.4866 -1.3882 -1.3125 C.2 1 noname -0.0275 24 C17 -0.1377 0.1660 0.0584 C.3 1 noname -0.0491 25 C18 0.3077 -0.0114 -2.2666 C.2 1 noname -0.0376 26 C19 3.6616 -5.0106 -4.1146 C.3 1 noname -0.0107 27 C20 5.1534 -6.7453 -2.9902 C.3 1 noname -0.0107 28 C21 4.9370 -7.6547 0.5628 C.3 1 noname 0.0842 29 C22 -2.3381 -0.8813 -2.2416 C.2 1 noname 0.0223 30 C23 -0.5587 0.4250 -3.1944 C.2 1 noname 0.0172 31 C24 -1.8933 0.0822 -3.1107 C.2 1 noname 0.0644 32 H1 1.6151 -4.3458 -1.8426 H 1 noname 0.0314 33 H2 0.1064 -3.5794 0.6061 H 1 noname 0.0340 34 H3 2.2275 -7.5300 -0.7901 H 1 noname 0.0640 35 H4 0.4347 -6.0837 -1.9929 H 1 noname 0.0297 36 H5 0.5272 -6.4481 -0.1859 H 1 noname 0.0297 37 H6 3.8015 -3.0195 1.1790 H 1 noname 0.0301 38 H7 3.7812 -2.9450 -0.6146 H 1 noname 0.0301 39 H8 2.6921 -1.0187 0.1100 H 1 noname 0.0634 40 H9 -1.5175 -4.6509 -0.7172 H 1 noname 0.0274 41 H10 -1.0267 -3.6671 -2.1741 H 1 noname 0.0274 42 H11 3.2282 -4.9266 2.2350 H 1 noname 0.0237 43 H12 1.5831 -4.2626 2.0897 H 1 noname 0.0237 44 H13 1.8926 -5.9691 1.6893 H 1 noname 0.0237 45 H14 -3.0165 -2.7342 -0.8772 H 1 noname 0.0313 46 H15 -1.8364 -2.4805 0.4774 H 1 noname 0.0313 47 H16 -0.8591 0.9455 -0.1869 H 1 noname 0.0244 48 H17 -0.4419 -0.3342 0.9778 H 1 noname 0.0244 49 H18 0.8470 0.6126 0.1964 H 1 noname 0.0244 50 H19 1.2568 0.2531 -2.4030 H 1 noname 0.0587 51 H20 2.3355 -1.7422 2.2444 H 1 noname 0.2105 52 H21 3.5169 -5.6648 -4.9744 H 1 noname 0.0285 53 H22 2.7695 -4.4019 -3.9669 H 1 noname 0.0285 54 H23 4.5190 -4.3616 -4.2921 H 1 noname 0.0285 55 H24 5.0383 -7.4130 -3.8441 H 1 noname 0.0285 56 H25 5.2709 -7.3351 -2.0811 H 1 noname 0.0285 57 H26 6.0346 -6.1201 -3.1340 H 1 noname 0.0285 58 H27 5.2053 -7.7023 1.6182 H 1 noname 0.0517 59 H28 5.9175 -7.8206 0.1164 H 1 noname 0.0517 60 H29 -3.2817 -1.2015 -2.3705 H 1 noname 0.0663 61 H30 -0.2517 0.9906 -3.9549 H 1 noname 0.0660 @BOND 1 1 28 1 2 12 2 1 3 3 11 1 4 3 21 1 5 4 13 1 6 4 21 1 7 16 5 1 8 5 51 1 9 6 22 2 10 7 31 2 11 8 9 1 12 8 11 1 13 8 15 1 14 8 19 1 15 9 10 1 16 9 14 1 17 9 32 1 18 10 12 1 19 10 18 1 20 10 33 1 21 11 13 1 22 11 22 1 23 12 16 1 24 12 17 1 25 13 14 1 26 13 34 1 27 14 35 1 28 14 36 1 29 15 16 1 30 15 37 1 31 15 38 1 32 16 39 1 33 17 23 1 34 17 24 1 35 17 25 1 36 18 20 1 37 18 40 1 38 18 41 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 23 1 43 20 45 1 44 20 46 1 45 21 26 1 46 21 27 1 47 22 28 1 48 23 29 2 49 24 47 1 50 24 48 1 51 24 49 1 52 25 30 2 53 25 50 1 54 26 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 29 31 1 63 29 60 1 64 30 31 1 65 30 61 1 @SUBSTRUCTURE 1 noname 1