@MOLECULE 76962589 60 65 1 SMALL USER_CHARGES @ATOM 1 F1 -2.0396 3.5212 2.1994 F 1 noname -0.2424 2 O1 1.8106 -0.2293 2.8087 O.3 1 noname -0.3643 3 O2 2.5490 4.6344 1.5375 O.3 1 noname -0.3327 4 O3 1.0496 5.4897 -0.0512 O.3 1 noname -0.3436 5 O4 5.1492 4.0929 0.5686 O.2 1 noname -0.2770 6 O5 4.1632 6.2448 -1.4079 O.3 1 noname -0.3883 7 O6 0.9677 5.2225 5.5374 O.2 1 noname -0.3030 8 C1 0.9138 0.8972 2.8820 C.3 1 noname 0.1107 9 C2 2.4570 2.2865 0.6135 C.3 1 noname 0.0124 10 C3 0.9017 2.3727 0.8501 C.3 1 noname -0.0242 11 C4 0.1905 1.1448 1.4922 C.3 1 noname -0.0017 12 C5 2.4647 1.0490 2.9185 C.3 1 noname 0.0896 13 C6 3.2623 1.6589 1.7686 C.3 1 noname -0.0148 14 C7 2.7329 3.8247 0.3502 C.3 1 noname 0.1636 15 C8 0.1681 1.2975 4.2262 C.3 1 noname 0.0420 16 C9 0.4126 3.1400 -0.4065 C.3 1 noname -0.0194 17 C10 1.5229 4.2345 -0.5440 C.3 1 noname 0.0982 18 C11 -1.3537 1.3499 1.7052 C.3 1 noname -0.0117 19 C12 2.9080 1.2919 -0.5122 C.3 1 noname -0.0559 20 C13 -0.7021 2.4661 3.8599 C.2 1 noname -0.0052 21 C14 -1.7558 2.3413 2.8403 C.3 1 noname 0.1230 22 C15 -0.6596 0.1306 4.8554 C.3 1 noname -0.0493 23 C16 4.1467 4.2509 -0.1612 C.2 1 noname 0.1763 24 C17 1.1126 1.6577 5.2950 C.2 1 noname -0.0377 25 C18 1.5547 5.6454 1.2805 C.3 1 noname 0.1645 26 C19 -0.3966 3.7212 4.2922 C.2 1 noname 0.0333 27 C20 1.3659 2.9010 5.7219 C.2 1 noname 0.0175 28 C21 4.2968 4.8336 -1.4915 C.3 1 noname 0.1049 29 C22 2.1864 7.0311 1.4275 C.3 1 noname -0.0107 30 C23 0.4423 5.4782 2.3176 C.3 1 noname -0.0107 31 C24 0.6756 4.0504 5.2156 C.2 1 noname 0.0667 32 H1 0.7009 3.1048 1.6309 H 1 noname 0.0314 33 H2 0.3086 0.2628 0.8723 H 1 noname 0.0338 34 H3 3.0533 1.0117 3.8356 H 1 noname 0.0634 35 H4 3.9508 0.9144 1.3689 H 1 noname 0.0301 36 H5 3.8094 2.4546 2.2743 H 1 noname 0.0301 37 H6 -0.5435 3.6173 -0.1916 H 1 noname 0.0297 38 H7 0.4214 2.4830 -1.2763 H 1 noname 0.0297 39 H8 1.7947 4.3338 -1.5992 H 1 noname 0.0640 40 H9 -1.8275 0.3842 1.8815 H 1 noname 0.0303 41 H10 -1.7985 1.6855 0.7684 H 1 noname 0.0303 42 H11 3.9946 1.3064 -0.5960 H 1 noname 0.0237 43 H12 2.4663 1.5936 -1.4620 H 1 noname 0.0237 44 H13 2.5764 0.2844 -0.2611 H 1 noname 0.0237 45 H14 -2.7109 1.9859 3.2491 H 1 noname 0.0709 46 H15 -1.1404 0.4780 5.7698 H 1 noname 0.0243 47 H16 -1.4203 -0.1982 4.1473 H 1 noname 0.0243 48 H17 0.0046 -0.7019 5.0877 H 1 noname 0.0243 49 H18 1.6020 0.9185 5.7357 H 1 noname 0.0587 50 H19 -0.9488 4.4682 3.9500 H 1 noname 0.0664 51 H20 2.0591 3.0319 6.4164 H 1 noname 0.0660 52 H21 3.5271 4.4342 -2.1520 H 1 noname 0.0647 53 H22 5.2810 4.5846 -1.8883 H 1 noname 0.0647 54 H23 -0.3277 6.2311 2.1491 H 1 noname 0.0285 55 H24 0.0050 4.4841 2.2243 H 1 noname 0.0285 56 H25 1.4344 7.7958 1.2331 H 1 noname 0.0285 57 H26 2.5713 7.1493 2.4404 H 1 noname 0.0285 58 H27 3.0037 7.1355 0.7138 H 1 noname 0.0285 59 H28 0.8571 5.6003 3.3182 H 1 noname 0.0285 60 H29 4.2639 6.6359 -2.3008 H 1 noname 0.2106 @BOND 1 21 1 1 2 8 2 1 3 2 12 1 4 3 14 1 5 3 25 1 6 4 17 1 7 4 25 1 8 5 23 2 9 6 28 1 10 6 60 1 11 7 31 2 12 8 11 1 13 8 12 1 14 8 15 1 15 9 10 1 16 9 13 1 17 9 14 1 18 9 19 1 19 10 11 1 20 10 16 1 21 10 32 1 22 11 18 1 23 11 33 1 24 12 13 1 25 12 34 1 26 13 35 1 27 13 36 1 28 14 17 1 29 14 23 1 30 15 20 1 31 15 22 1 32 15 24 1 33 16 17 1 34 16 37 1 35 16 38 1 36 17 39 1 37 18 21 1 38 18 40 1 39 18 41 1 40 19 42 1 41 19 43 1 42 19 44 1 43 20 21 1 44 20 26 2 45 21 45 1 46 22 46 1 47 22 47 1 48 22 48 1 49 23 28 1 50 24 27 2 51 24 49 1 52 25 29 1 53 25 30 1 54 26 31 1 55 26 50 1 56 27 31 1 57 27 51 1 58 28 52 1 59 28 53 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 54 1 64 30 55 1 65 30 59 1 @SUBSTRUCTURE 1 noname 1