@MOLECULE 90479406 56 59 1 SMALL USER_CHARGES @ATOM 1 F1 1.0854 -2.9038 -2.2670 F 1 noname -0.2437 2 O1 0.7846 -5.6352 -0.5224 O.3 1 noname -0.3785 3 O2 -1.6305 -1.5520 -2.2718 O.3 1 noname -0.3896 4 O3 1.3558 -6.3824 2.0504 O.3 1 noname -0.3895 5 O4 3.4651 -6.0423 -0.5048 O.2 1 noname -0.2878 6 O5 -7.8149 -2.6006 -0.3820 O.2 1 noname -0.3012 7 C1 0.8707 -3.2364 0.1478 C.3 1 noname 0.0430 8 C2 -0.2844 -3.6553 1.1582 C.3 1 noname -0.0240 9 C3 -1.6194 -2.8302 1.0412 C.3 1 noname -0.0312 10 C4 -2.2344 -3.1264 -0.3975 C.3 1 noname -0.0001 11 C5 1.5780 -4.6751 0.1874 C.3 1 noname 0.1565 12 C6 0.2877 -2.5831 -1.1877 C.3 1 noname 0.1351 13 C7 -3.8007 -2.7906 -0.5087 C.3 1 noname -0.0051 14 C8 -1.2365 -2.7387 -1.5789 C.3 1 noname 0.0898 15 C9 0.4385 -4.1884 2.4163 C.3 1 noname -0.0198 16 C10 1.5912 -5.0079 1.7457 C.3 1 noname 0.0909 17 C11 -2.5809 -3.1167 2.2436 C.3 1 noname -0.0460 18 C12 1.8951 -2.1431 0.7068 C.3 1 noname -0.0532 19 C13 -4.5333 -3.3288 0.6965 C.2 1 noname -0.0340 20 C14 -3.8986 -3.8381 1.8967 C.3 1 noname -0.0307 21 C15 -4.4756 -3.3999 -1.8047 C.3 1 noname -0.0365 22 C16 -4.0180 -1.2476 -0.6104 C.3 1 noname -0.0555 23 C17 2.9290 -4.9136 -0.5375 C.2 1 noname 0.1556 24 C18 -6.0272 -3.6987 -1.7418 C.3 1 noname 0.0110 25 C19 -5.8710 -3.5092 0.7026 C.2 1 noname 0.0227 26 C20 -6.7139 -3.1898 -0.4379 C.2 1 noname 0.0936 27 C21 3.5741 -3.8196 -1.2577 C.3 1 noname -0.0025 28 H1 -0.7305 -4.6142 0.8985 H 1 noname 0.0314 29 H2 -1.4092 -1.7658 1.1384 H 1 noname 0.0310 30 H3 -2.2556 -4.2209 -0.5038 H 1 noname 0.0342 31 H4 0.3725 -1.4816 -1.1336 H 1 noname 0.0695 32 H5 -1.3019 -3.5030 -2.3581 H 1 noname 0.0634 33 H6 -0.2231 -4.8664 2.9556 H 1 noname 0.0297 34 H7 0.8465 -3.3634 3.0002 H 1 noname 0.0297 35 H8 2.5404 -4.7144 2.2129 H 1 noname 0.0635 36 H9 -2.8029 -2.1837 2.7616 H 1 noname 0.0273 37 H10 -2.0453 -3.7016 2.9914 H 1 noname 0.0273 38 H11 2.6440 -1.9241 -0.0543 H 1 noname 0.0238 39 H12 1.3528 -1.2309 0.9559 H 1 noname 0.0238 40 H13 2.3867 -2.5288 1.5999 H 1 noname 0.0238 41 H14 -4.5894 -3.7562 2.7358 H 1 noname 0.0313 42 H15 -3.6702 -4.8863 1.7037 H 1 noname 0.0313 43 H16 -4.2634 -2.7588 -2.6604 H 1 noname 0.0280 44 H17 -4.0091 -4.3638 -2.0079 H 1 noname 0.0280 45 H18 -5.0844 -1.0351 -0.6851 H 1 noname 0.0239 46 H19 -3.6126 -0.7643 0.2785 H 1 noname 0.0239 47 H20 -3.5086 -0.8665 -1.4955 H 1 noname 0.0239 48 H21 0.6857 -5.3515 -1.4553 H 1 noname 0.2116 49 H22 -6.5181 -3.2549 -2.6079 H 1 noname 0.0350 50 H23 -6.0959 -4.7863 -1.7196 H 1 noname 0.0350 51 H24 -0.9855 -1.3604 -2.9843 H 1 noname 0.2105 52 H25 -6.2962 -3.8745 1.5186 H 1 noname 0.0659 53 H26 2.0501 -6.9332 1.6321 H 1 noname 0.2105 54 H27 3.6825 -4.0901 -2.3080 H 1 noname 0.0311 55 H28 2.9636 -2.9204 -1.1753 H 1 noname 0.0311 56 H29 4.5578 -3.6315 -0.8275 H 1 noname 0.0311 @BOND 1 12 1 1 2 11 2 1 3 2 48 1 4 14 3 1 5 3 51 1 6 16 4 1 7 4 53 1 8 5 23 2 9 6 26 2 10 7 8 1 11 7 11 1 12 7 12 1 13 7 18 1 14 8 9 1 15 8 15 1 16 8 28 1 17 9 10 1 18 9 17 1 19 9 29 1 20 10 13 1 21 10 14 1 22 10 30 1 23 11 16 1 24 11 23 1 25 12 14 1 26 12 31 1 27 13 19 1 28 13 21 1 29 13 22 1 30 14 32 1 31 15 16 1 32 15 33 1 33 15 34 1 34 16 35 1 35 17 20 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 20 1 42 19 25 2 43 20 41 1 44 20 42 1 45 21 24 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 27 1 52 24 26 1 53 24 49 1 54 24 50 1 55 25 26 1 56 25 52 1 57 27 54 1 58 27 55 1 59 27 56 1 @SUBSTRUCTURE 1 noname 1