@MOLECULE DB01047 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 1.6773 1.1827 0.2692 F 1 noname -0.2392 2 C1 2.8085 0.8370 -0.5010 C.3 1 noname 0.1521 3 C2 3.3162 -0.5395 0.1357 C.3 1 noname 0.0470 4 C3 3.7839 2.0657 -0.2451 C.3 1 noname 0.0902 5 C4 2.3061 0.6806 -2.0096 C.3 1 noname 0.0033 6 C5 2.1691 -1.4776 -0.0745 C.2 1 noname -0.0050 7 C6 3.6405 -0.3440 1.5538 C.2 1 noname -0.0375 8 C7 4.6292 -1.1412 -0.4692 C.3 1 noname -0.0490 9 O1 5.1149 1.7886 -0.6675 O.3 1 noname -0.3896 10 C8 3.3273 3.3862 -0.9152 C.3 1 noname -0.0148 11 C9 1.7550 2.0879 -2.4468 C.3 1 noname -0.0239 12 C10 1.2794 -0.4922 -2.1456 C.3 1 noname -0.0114 13 C11 1.4317 -1.8642 0.9848 C.2 1 noname 0.0334 14 C12 1.7341 -1.8066 -1.4467 C.3 1 noname 0.1230 15 C13 2.9067 -0.7810 2.5853 C.2 1 noname 0.0176 16 C14 2.8157 3.2387 -2.3812 C.3 1 noname 0.0124 17 C15 0.9751 2.3178 -3.7486 C.3 1 noname -0.0194 18 C16 1.6941 -1.5216 2.3662 C.2 1 noname 0.0668 19 F2 0.6897 -2.7057 -1.5020 F 1 noname -0.2424 20 C17 1.9071 4.4704 -2.7997 C.3 1 noname 0.1637 21 C18 4.0795 2.9664 -3.2908 C.3 1 noname -0.0559 22 C19 0.8474 3.8587 -3.7597 C.3 1 noname 0.0982 23 O2 0.9255 -1.8448 3.2975 O.2 1 noname -0.3030 24 O3 1.1009 4.9656 -1.7116 O.3 1 noname -0.3327 25 C20 2.6328 5.7231 -3.4068 C.2 1 noname 0.1770 26 O4 -0.4431 4.2120 -3.2707 O.3 1 noname -0.3436 27 C21 -0.2335 5.0993 -2.1734 C.3 1 noname 0.1645 28 O5 3.4932 6.3331 -2.7359 O.2 1 noname -0.2767 29 C22 2.3028 6.1756 -4.7551 C.3 1 noname 0.1180 30 C23 -1.2022 4.7491 -1.0422 C.3 1 noname -0.0107 31 C24 -0.4099 6.5295 -2.6876 C.3 1 noname -0.0107 32 O6 3.1497 5.5272 -5.6926 O.3 1 noname -0.2023 33 C25 3.0255 5.7921 -7.0105 C.2 1 noname 0.1405 34 O7 3.7709 5.2213 -7.8357 O.2 1 noname -0.2548 35 C26 2.0204 6.7452 -7.4719 C.3 1 noname 0.0220 36 H1 3.8646 2.2137 0.8318 H 1 noname 0.0634 37 H2 3.0993 0.3924 -2.6995 H 1 noname 0.0341 38 H3 4.5332 0.1897 1.8799 H 1 noname 0.0587 39 H4 5.2948 -1.4462 0.3383 H 1 noname 0.0244 40 H5 4.3826 -2.0072 -1.0835 H 1 noname 0.0244 41 H6 5.1242 -0.3891 -1.0835 H 1 noname 0.0244 42 H7 5.6770 1.6716 0.1019 H 1 noname 0.2105 43 H8 2.4684 3.7244 -0.3354 H 1 noname 0.0301 44 H9 4.2220 4.0058 -0.9757 H 1 noname 0.0301 45 H10 0.9690 2.1129 -1.6920 H 1 noname 0.0314 46 H11 0.3835 -0.1694 -1.6152 H 1 noname 0.0303 47 H12 1.2289 -0.7246 -3.2094 H 1 noname 0.0303 48 H13 0.5794 -2.4857 0.7102 H 1 noname 0.0664 49 H14 2.5407 -2.3706 -1.9152 H 1 noname 0.0709 50 H15 3.2868 -0.5401 3.5780 H 1 noname 0.0660 51 H16 1.6059 2.0157 -4.5846 H 1 noname 0.0297 52 H17 -0.0198 1.8878 -3.6333 H 1 noname 0.0297 53 H18 4.9481 2.7792 -2.6593 H 1 noname 0.0237 54 H19 3.8935 2.0960 -3.9201 H 1 noname 0.0237 55 H20 4.2685 3.8361 -3.9201 H 1 noname 0.0237 56 H21 0.9188 4.2578 -4.7714 H 1 noname 0.0640 57 H22 1.2901 5.8356 -4.9715 H 1 noname 0.0657 58 H23 2.5443 7.2372 -4.8080 H 1 noname 0.0657 59 H24 -1.2793 3.6656 -0.9522 H 1 noname 0.0285 60 H25 -0.8328 5.1661 -0.1053 H 1 noname 0.0285 61 H26 -2.1848 5.1661 -1.2631 H 1 noname 0.0285 62 H27 -0.4940 7.2118 -1.8418 H 1 noname 0.0285 63 H28 0.4527 6.8066 -3.2937 H 1 noname 0.0285 64 H29 -1.3139 6.5888 -3.2937 H 1 noname 0.0285 65 H30 1.5346 7.2059 -6.6118 H 1 noname 0.0336 66 H31 2.5005 7.5164 -8.0743 H 1 noname 0.0336 67 H32 1.2757 6.2249 -8.0743 H 1 noname 0.0336 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 2 13 6 14 1 14 7 15 2 15 10 16 1 16 11 17 1 17 11 16 1 18 12 14 1 19 13 18 1 20 14 19 1 21 15 18 1 22 16 20 1 23 16 21 1 24 17 22 1 25 18 23 2 26 20 24 1 27 20 25 1 28 20 22 1 29 22 26 1 30 24 27 1 31 25 28 2 32 25 29 1 33 26 27 1 34 27 30 1 35 27 31 1 36 29 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 4 36 1 41 5 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 14 49 1 54 15 50 1 55 17 51 1 56 17 52 1 57 21 53 1 58 21 54 1 59 21 55 1 60 22 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 35 65 1 70 35 66 1 71 35 67 1 @SUBSTRUCTURE 1 noname 1