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UNIQ/1 C6H7NO C4H8O2 -52.512302 1e+10
UNIQ/1 C6H7NO WATER -7.6251002 0.09547929
UNIQ/1 C4H8O2 C6H7NO 80 0.63611157
UNIQ/1 WATER C6H7NO -80 0.59401026
UNIQ/1 C4H8O2 WATER 27.8110695 0.08382425
UNIQ/1 WATER C4H8O2 -14.340096 0.12328185
UNIQ/2 C6H7NO C4H8O2 -10000 0
UNIQ/2 C6H7NO WATER 10000 0
UNIQ/2 C4H8O2 C6H7NO 10000 306.228564
UNIQ/2 WATER C6H7NO -9762.922 186.562705
UNIQ/2 C4H8O2 WATER 1015.44648 36.4762934
UNIQ/2 WATER C4H8O2 -10000 0
UNIQ/3 C6H7NO C4H8O2 -9.1402396 1e+10
UNIQ/3 C6H7NO WATER -3.9877048 0.01660825
UNIQ/3 C4H8O2 C6H7NO -19.914725 0.19060945
UNIQ/3 C4H8O2 WATER -5.5268076 0.01461163
UNIQ/3 WATER C4H8O2 7.72692601 0.02145998
UNIQ/3 WATER C6H7NO 18.1145968 0.14661072
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