@MOLECULE 71587400 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 -1.1502 -7.1980 2.9978 S.3 1 noname 0.0037 2 F1 -1.5624 -9.3698 -3.6169 F 1 noname -0.2395 3 F2 -5.5291 -8.6431 -5.6375 F 1 noname -0.2424 4 F3 -2.6976 -5.3513 3.8877 F 1 noname -0.2386 5 O1 -0.9371 -8.5060 0.3726 O.3 1 noname -0.1954 6 O2 0.0455 -6.1359 -4.2151 O.3 1 noname -0.3896 7 O3 -0.5247 -5.3315 1.2865 O.2 1 noname -0.2688 8 O4 -2.7739 -10.8179 -8.9081 O.2 1 noname -0.3008 9 O5 0.6330 -10.1076 0.5693 O.2 1 noname -0.2531 10 C1 -1.4197 -6.7052 -1.3001 C.3 1 noname 0.0113 11 C2 -2.6540 -7.4349 -1.9235 C.3 1 noname -0.0261 12 C3 -2.7899 -7.3397 -3.4783 C.3 1 noname 0.0029 13 C4 -1.5781 -8.0892 -4.1573 C.3 1 noname 0.1487 14 C5 -1.6010 -7.2082 0.2134 C.3 1 noname 0.1544 15 C6 -0.1255 -7.1479 -2.1036 C.3 1 noname -0.0148 16 C7 -3.8362 -7.0625 -1.0076 C.3 1 noname -0.0435 17 C8 -3.1927 -7.2733 0.3980 C.3 1 noname -0.0054 18 C9 -0.2279 -7.4058 -3.6462 C.3 1 noname 0.0899 19 C10 -1.7383 -8.2998 -5.7484 C.3 1 noname 0.0291 20 C11 -4.1269 -7.9874 -3.9178 C.3 1 noname -0.0114 21 C12 -1.4854 -5.1346 -1.4827 C.3 1 noname -0.0560 22 C13 -3.1577 -8.6984 -6.0970 C.2 1 noname -0.0096 23 C14 -4.3029 -8.0379 -5.4418 C.3 1 noname 0.1227 24 C15 -0.6644 -9.3706 -6.2612 C.3 1 noname -0.0336 25 C16 -3.7885 -8.5714 1.0289 C.3 1 noname -0.0592 26 C17 -1.4858 -6.9982 -6.5995 C.3 1 noname -0.0526 27 C18 -1.0789 -6.4484 1.3921 C.2 1 noname 0.1549 28 C19 -0.9956 -10.0754 -7.5965 C.3 1 noname 0.0111 29 C20 -3.4051 -9.5440 -7.1363 C.2 1 noname 0.0347 30 C21 -2.4327 -10.1641 -7.8924 C.2 1 noname 0.0965 31 C22 0.4064 -8.8876 0.5355 C.2 1 noname 0.1443 32 C23 1.6257 -8.0457 0.4571 C.3 1 noname 0.0309 33 C24 -1.4910 -5.9028 4.2205 C.3 1 noname 0.1423 34 C25 2.0878 -7.2328 1.6693 C.3 1 noname -0.0560 35 H1 -2.5562 -8.5147 -1.7336 H 1 noname 0.0313 36 H2 -2.7975 -6.2930 -3.8000 H 1 noname 0.0341 37 H3 0.1990 -8.1240 -1.7893 H 1 noname 0.0301 38 H4 0.6969 -6.4397 -1.8930 H 1 noname 0.0301 39 H5 -4.7093 -7.6908 -1.1932 H 1 noname 0.0273 40 H6 -4.1821 -6.0405 -1.1551 H 1 noname 0.0273 41 H7 -3.5546 -6.4428 1.0215 H 1 noname 0.0335 42 H8 0.6014 -8.0935 -3.9023 H 1 noname 0.0634 43 H9 -4.9562 -7.4116 -3.5057 H 1 noname 0.0303 44 H10 -4.1952 -9.0055 -3.5191 H 1 noname 0.0303 45 H11 -0.5998 -4.6715 -1.0574 H 1 noname 0.0237 46 H12 -2.3483 -4.6651 -1.0157 H 1 noname 0.0237 47 H13 -1.4809 -4.8528 -2.5312 H 1 noname 0.0237 48 H14 -4.3961 -7.0186 -5.8343 H 1 noname 0.0709 49 H15 -0.4950 -10.1897 -5.5597 H 1 noname 0.0281 50 H16 0.3133 -8.8940 -6.3988 H 1 noname 0.0281 51 H17 -4.8748 -8.4756 1.1207 H 1 noname 0.0234 52 H18 -3.5836 -9.4395 0.4012 H 1 noname 0.0234 53 H19 -3.3996 -8.7562 2.0281 H 1 noname 0.0234 54 H20 -1.7171 -7.1834 -7.6689 H 1 noname 0.0240 55 H21 -2.1047 -6.1682 -6.2440 H 1 noname 0.0240 56 H22 -0.4160 -6.6804 -6.5394 H 1 noname 0.0240 57 H23 0.5096 -6.3230 -5.0420 H 1 noname 0.2105 58 H24 -0.5622 -11.0755 -7.5968 H 1 noname 0.0350 59 H25 -0.5425 -9.5497 -8.4371 H 1 noname 0.0350 60 H26 -4.3410 -9.7100 -7.4069 H 1 noname 0.0660 61 H27 1.5620 -7.3942 -0.4144 H 1 noname 0.0369 62 H28 2.4483 -8.7488 0.3262 H 1 noname 0.0369 63 H29 -1.5566 -6.3484 5.2131 H 1 noname 0.0748 64 H30 -0.7298 -5.1242 4.1712 H 1 noname 0.0748 65 H31 2.9949 -6.6845 1.4148 H 1 noname 0.0236 66 H32 1.3058 -6.5290 1.9543 H 1 noname 0.0236 67 H33 2.2918 -7.9060 2.5019 H 1 noname 0.0236 @BOND 1 1 27 1 2 1 33 1 3 13 2 1 4 23 3 1 5 4 33 1 6 14 5 1 7 5 31 1 8 18 6 1 9 6 57 1 10 7 27 2 11 8 30 2 12 9 31 2 13 10 11 1 14 10 14 1 15 10 15 1 16 10 21 1 17 11 12 1 18 11 16 1 19 11 35 1 20 12 13 1 21 12 20 1 22 12 36 1 23 13 18 1 24 13 19 1 25 14 17 1 26 14 27 1 27 15 18 1 28 15 37 1 29 15 38 1 30 16 17 1 31 16 39 1 32 16 40 1 33 17 25 1 34 17 41 1 35 18 42 1 36 19 22 1 37 19 24 1 38 19 26 1 39 20 23 1 40 20 43 1 41 20 44 1 42 21 45 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 29 2 47 23 48 1 48 24 28 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1 57 28 30 1 58 28 58 1 59 28 59 1 60 29 30 1 61 29 60 1 62 31 32 1 63 32 34 1 64 32 61 1 65 32 62 1 66 33 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1