@MOLECULE 119058037 53 54 1 SMALL USER_CHARGES @ATOM 1 F1 4.6716 -4.6096 -3.9379 F 1 noname -0.2509 2 O1 1.7938 4.3648 0.2865 O.2 1 noname -0.2933 3 O2 -1.6133 4.9643 2.7671 O.3 1 noname -0.2044 4 O3 -2.5413 6.6783 1.6386 O.2 1 noname -0.2479 5 N1 1.1173 0.2584 0.1227 N.3 1 noname -0.0341 6 N2 -0.4303 4.5802 0.0860 N.3 1 noname -0.0670 7 C1 1.8802 -0.9272 0.1467 C.3 1 noname -0.0538 8 C2 -0.2173 0.3249 0.0168 C.2 1 noname -0.0728 9 C3 2.2724 -1.3103 -1.2817 C.3 1 noname -0.0369 10 C4 -0.4744 5.8364 0.7247 C.3 1 noname 0.1027 11 C5 0.5705 2.4385 0.1281 C.2 1 noname 0.0069 12 C6 -0.7025 6.8805 -0.2700 C.3 1 noname -0.0216 13 C7 -0.5866 1.6854 0.0034 C.2 1 noname -0.0116 14 C8 1.6114 1.5112 0.2025 C.2 1 noname -0.0603 15 C9 3.1002 -2.5967 -1.2557 C.3 1 noname -0.0493 16 C10 0.6728 3.8241 0.1701 C.2 1 noname 0.0236 17 C11 3.4924 -2.9798 -2.6840 C.3 1 noname -0.0245 18 C12 -1.1871 -0.7175 0.0163 C.2 1 noname -0.0415 19 C13 0.4355 6.8680 -1.2926 C.3 1 noname -0.0607 20 C14 -0.7503 8.2436 0.4231 C.3 1 noname -0.0607 21 C15 -1.9467 2.0949 -0.0548 C.2 1 noname -0.0336 22 C16 -1.6124 5.8489 1.7473 C.2 1 noname 0.1483 23 C17 -2.5687 -0.3254 0.0153 C.2 1 noname -0.0508 24 C18 -2.9419 1.0612 -0.0352 C.2 1 noname -0.0531 25 C19 4.3202 -4.2663 -2.6580 C.3 1 noname 0.0895 26 C20 -2.8434 4.5134 3.3148 C.3 1 noname 0.0454 27 H1 1.2903 -1.7299 0.5892 H 1 noname 0.0472 28 H2 2.7804 -0.7680 0.7404 H 1 noname 0.0472 29 H3 1.3722 -1.4694 -1.8754 H 1 noname 0.0283 30 H4 2.8623 -0.5075 -1.7242 H 1 noname 0.0283 31 H5 0.4725 6.0192 1.2327 H 1 noname 0.0581 32 H6 -1.6494 6.6977 -0.7780 H 1 noname 0.0318 33 H7 2.5989 1.7460 0.3024 H 1 noname 0.0799 34 H8 2.5103 -3.3994 -0.8131 H 1 noname 0.0268 35 H9 4.0004 -2.4376 -0.6620 H 1 noname 0.0268 36 H10 -1.1985 4.2633 -0.4144 H 1 noname 0.1322 37 H11 2.5922 -3.1390 -3.2777 H 1 noname 0.0293 38 H12 4.0823 -2.1771 -3.1265 H 1 noname 0.0293 39 H13 -0.9126 -1.6999 0.0167 H 1 noname 0.0642 40 H14 -0.9206 9.0231 -0.3195 H 1 noname 0.0234 41 H15 -1.5611 8.2525 1.1517 H 1 noname 0.0234 42 H16 0.2652 7.6475 -2.0353 H 1 noname 0.0234 43 H17 0.4696 5.8969 -1.7864 H 1 noname 0.0234 44 H18 1.3825 7.0507 -0.7847 H 1 noname 0.0234 45 H19 0.1966 8.4264 0.9311 H 1 noname 0.0234 46 H20 -2.2040 3.0804 -0.1081 H 1 noname 0.0629 47 H21 -3.2948 -1.0409 0.0508 H 1 noname 0.0623 48 H22 -3.9296 1.3147 -0.0575 H 1 noname 0.0622 49 H23 3.7303 -5.0690 -2.2155 H 1 noname 0.0623 50 H24 5.2204 -4.1072 -2.0643 H 1 noname 0.0623 51 H25 -2.9148 3.4313 3.2056 H 1 noname 0.0536 52 H26 -3.6713 4.9873 2.7875 H 1 noname 0.0536 53 H27 -2.8882 4.7757 4.3719 H 1 noname 0.0536 @BOND 1 1 25 1 2 2 16 2 3 3 22 1 4 3 26 1 5 4 22 2 6 5 7 1 7 5 8 1 8 5 14 1 9 10 6 1 10 6 16 1 11 6 36 1 12 7 9 1 13 7 27 1 14 7 28 1 15 8 13 1 16 8 18 2 17 9 15 1 18 9 29 1 19 9 30 1 20 10 12 1 21 10 22 1 22 10 31 1 23 11 13 1 24 11 14 2 25 11 16 1 26 12 19 1 27 12 20 1 28 12 32 1 29 13 21 2 30 14 33 1 31 15 17 1 32 15 34 1 33 15 35 1 34 17 25 1 35 17 37 1 36 17 38 1 37 18 23 1 38 18 39 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 40 1 43 20 41 1 44 20 45 1 45 21 24 1 46 21 46 1 47 23 24 2 48 23 47 1 49 24 48 1 50 25 49 1 51 25 50 1 52 26 51 1 53 26 52 1 54 26 53 1 @SUBSTRUCTURE 1 noname 1