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smirnoff_1_1_0_ccc.py
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smirnoff_1_1_0_ccc.py
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['[*:1]~[#15:2]~[*:3]', 664.6262518080432, 2.0436558309022437]]},
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('[#7X2+0,#7X2-1ar5:1]-[#53:2]', 1.3802680667931717),
('[#7X2+0,#7X2-1ar5:1]-[#1:2]', -2.8807644365862615),
('[#7X2+0,#7X2-1ar5:1]=[#7X1,#7X2+1:2]', 0.047148354117614755),
('[#7X2+0,#7X2-1ar5:1]=[#7X2+0,#7X2-1ar5:2]', 0.0),
('[#7X2+0,#7X2-1ar5:1]=[#8X1,#8X2:2]', -0.5504570343231522),
('[#7X2+0,#7X2-1ar5:1]=[#16X4:2]', 5.027193257790673),
('[#7X2+0,#7X2-1ar5:1]=[#16X3:2]', 4.436660122467548),
('[#7X2+0,#7X2-1ar5:1]=[#16X1,#16X2:2]', 1.984945708351581),
('[#7X2+0,#7X2-1ar5:1]:[#7X2+0,#7X2-1ar5:2]', 0.0),
('[#7X2+0,#7X2-1ar5:1]:[#8X1,#8X2:2]', -0.8522065006758867),
('[#7X2+0,#7X2-1ar5:1]:[#16X1,#16X2:2]', 0.4938790093820145),
('[#8X1,#8X2:1]-[#8X1,#8X2:2]', 0.0),
('[#8X1,#8X2:1]-[#16X4:2]', 2.4670376292041922),
('[#8X1,#8X2:1]-[#16X3:2]', 2.5365814515276734),
('[#8X1,#8X2:1]-[#16X1,#16X2:2]', 0.520989312999643),
('[#8X1,#8X2:1]-[#14X4:2]', 0.09783283479405061),
('[#8X1,#8X2:1]-[#9:2]', 0.44201581985263827),
('[#8X1,#8X2:1]-[#17:2]', 0.01650192394116516),
('[#8X1,#8X2:1]-[#35:2]', 0.8239174882053178),
('[#8X1,#8X2:1]-[#53:2]', 2.017949556233911),
('[#8X1,#8X2:1]-[#1:2]', -2.3692047944101415),
('[#8X1,#8X2:1]=[#16X4:2]', 3.2909551174095095),
('[#8X1,#8X2:1]=[#16X3:2]', 3.2037306622919224),
('[#8X1,#8X2:1]=[#16X1,#16X2:2]', 1.8658961142046038),
('[#8X1,#8X2:1]:[#16X1,#16X2:2]', 1.1586708024403825),
('[#8X1,#8X2:1]~[#16X4:2]', 3.80487217729151),
('[#8X1,#8X2:1]~[#16X3:2]', 4.615823868114484),
('[#8X1,#8X2:1]~[#16X1,#16X2:2]', 1.8034245449987643),
('[#16X4:1]-[#9:2]', -2.4057447688512927),
('[#16X4:1]-[#17:2]', -3.2544151429683583),
('[#16X4:1]-[#35:2]', -2.322056440292527),
('[#16X4:1]-[#53:2]', -1.7562761908811495),
('[#16X4:1]-[#1:2]', -5.407916217290412),
('[#16X3:1]-[#16X3:2]', 0.0),
('[#16X3:1]-[#17:2]', -2.7699658044098663),
('[#16X3:1]-[#1:2]', -4.76198376587909),
('[#16X1,#16X2:1]-[#16X4:2]', 3.5019440020858355),
('[#16X1,#16X2:1]-[#16X3:2]', 3.03635400517439),
('[#16X1,#16X2:1]-[#16X1,#16X2:2]', 0.0),
('[#16X1,#16X2:1]-[#14X4:2]', -1.1032714863521853),
('[#16X1,#16X2:1]-[#9:2]', -0.6447537425583817),
('[#16X1,#16X2:1]-[#17:2]', -0.30646430176449585),
('[#16X1,#16X2:1]-[#35:2]', 1.3024732824991074),
('[#16X1,#16X2:1]-[#1:2]', -2.0250218093515535),
('[#16X1,#16X2:1]=[#16X3:2]', 3.8838456704385154),
('[#16X1,#16X2:1]:[#16X1,#16X2:2]', 0.0),
('[#16X1,#16X2:1]~[#16X4:2]', 6.150502794642845),
('[#14X4:1]-[#17:2]', -0.6541834133819047),
('[#14X4:1]-[#1:2]', -0.30410688405861513)
]
}
}