@MOLECULE 71587680 55 55 1 SMALL USER_CHARGES @ATOM 1 F1 5.3664 2.8833 0.4091 F 1 noname -0.1661 2 F2 3.6793 4.3188 0.7338 F 1 noname -0.1661 3 F3 4.1929 2.8190 2.3147 F 1 noname -0.1661 4 O1 -0.6019 -1.5537 -3.2666 O.3 1 noname -0.1981 5 O2 -2.2792 -4.9068 2.8423 O.3 1 noname -0.3845 6 O3 -2.6700 -4.7762 -7.7542 O.3 1 noname -0.2138 7 O4 -0.5613 -4.0711 -7.3958 O.2 1 noname -0.2494 8 O5 -2.4678 0.0777 -10.4809 O.3 1 noname -0.2184 9 O6 -2.8470 0.0799 -8.2608 O.2 1 noname -0.2553 10 N1 -1.3068 -1.5637 -6.8845 N.3 1 noname -0.3025 11 N2 0.1674 -0.8172 -2.5252 N.2 1 noname -0.2031 12 C1 -0.3922 -2.2651 0.9681 C.3 1 noname -0.0454 13 C2 -0.3553 -1.8831 -0.5290 C.3 1 noname -0.0074 14 C3 -1.3520 -3.4391 1.1715 C.3 1 noname -0.0292 15 C4 0.3991 -0.8323 -1.2548 C.2 1 noname 0.0452 16 C5 -2.1736 -2.3935 -7.7198 C.3 1 noname 0.1032 17 C6 1.3211 0.1329 -0.7313 C.2 1 noname -0.0275 18 C7 -1.3884 -3.8172 2.6536 C.3 1 noname 0.0463 19 C8 -1.4094 -1.9991 -5.4926 C.3 1 noname 0.0222 20 C9 -2.0662 -1.9378 -9.1764 C.3 1 noname 0.0584 21 C10 -0.5023 -1.1308 -4.6185 C.3 1 noname 0.0897 22 C11 1.6574 0.2149 0.6531 C.2 1 noname -0.0225 23 C12 1.9783 1.0952 -1.5712 C.2 1 noname -0.0225 24 C13 3.1758 2.0685 0.3479 C.2 1 noname 0.0013 25 C14 -1.7593 -3.7895 -7.6148 C.2 1 noname 0.1441 26 C15 2.5490 1.1376 1.2069 C.2 1 noname -0.0182 27 C16 2.8891 2.0461 -1.0429 C.2 1 noname -0.0182 28 C17 -2.4805 -0.5418 -9.2814 C.2 1 noname 0.1358 29 C18 4.1227 3.0420 0.9638 C.3 1 noname 0.4161 30 C19 -2.3131 -5.2577 4.2178 C.3 1 noname 0.0356 31 H1 -0.7339 -1.4109 1.5527 H 1 noname 0.0271 32 H2 0.6074 -2.5522 1.2945 H 1 noname 0.0271 33 H3 -1.3570 -1.9679 -0.9503 H 1 noname 0.0333 34 H4 0.0402 -2.7869 -0.9925 H 1 noname 0.0333 35 H5 -2.3515 -3.1520 0.8450 H 1 noname 0.0290 36 H6 -1.0102 -4.2932 0.5869 H 1 noname 0.0290 37 H7 -3.2056 -2.2944 -7.3832 H 1 noname 0.0579 38 H8 -1.7302 -2.9630 3.2381 H 1 noname 0.0566 39 H9 -0.3889 -4.1043 2.9800 H 1 noname 0.0566 40 H10 -2.4414 -1.9001 -5.1560 H 1 noname 0.0453 41 H11 -1.1001 -3.0414 -5.4142 H 1 noname 0.0453 42 H12 -0.3392 -1.6566 -7.2001 H 1 noname 0.1231 43 H13 -2.7125 -2.5564 -9.7992 H 1 noname 0.0394 44 H14 -1.0342 -2.0369 -9.5130 H 1 noname 0.0394 45 H15 -0.8116 -0.0886 -4.6969 H 1 noname 0.0608 46 H16 0.5297 -1.2298 -4.9550 H 1 noname 0.0608 47 H17 1.2718 -0.3962 1.3514 H 1 noname 0.0629 48 H18 1.8079 1.1289 -2.6057 H 1 noname 0.0629 49 H19 2.7175 1.1066 2.2190 H 1 noname 0.0629 50 H20 3.3331 2.7160 -1.6974 H 1 noname 0.0629 51 H21 -2.9968 -6.0941 4.3627 H 1 noname 0.0529 52 H22 -2.6548 -4.4036 4.8024 H 1 noname 0.0529 53 H23 -1.3135 -5.5449 4.5442 H 1 noname 0.0529 54 H24 -2.5476 -5.6263 -7.2822 H 1 noname 0.2213 55 H25 -2.3079 1.0432 -10.5320 H 1 noname 0.2213 @BOND 1 1 29 1 2 2 29 1 3 3 29 1 4 4 11 1 5 4 21 1 6 5 18 1 7 5 30 1 8 6 25 1 9 6 54 1 10 7 25 2 11 8 28 1 12 8 55 1 13 9 28 2 14 10 16 1 15 10 19 1 16 10 42 1 17 11 15 2 18 12 13 1 19 12 14 1 20 12 31 1 21 12 32 1 22 13 15 1 23 13 33 1 24 13 34 1 25 14 18 1 26 14 35 1 27 14 36 1 28 15 17 1 29 16 20 1 30 16 25 1 31 16 37 1 32 17 22 2 33 17 23 1 34 18 38 1 35 18 39 1 36 19 21 1 37 19 40 1 38 19 41 1 39 20 28 1 40 20 43 1 41 20 44 1 42 21 45 1 43 21 46 1 44 22 26 1 45 22 47 1 46 23 27 2 47 23 48 1 48 24 26 2 49 24 27 1 50 24 29 1 51 26 49 1 52 27 50 1 53 30 51 1 54 30 52 1 55 30 53 1 @SUBSTRUCTURE 1 noname 1