49 lines
1.4 KiB
Plaintext
49 lines
1.4 KiB
Plaintext
rule [
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# The transition state is strange
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ruleID "PKL"
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left [
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edge [ source 4 target 7 label "-" ] # O-H (Pi)
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edge [ source 11 target 13 label "-" ] # C-C (Ketone)
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edge [ source 13 target 14 label "-" ] # C-O (Ketone)
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edge [ source 14 target 15 label "-" ] # O-H (Ketone)
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edge [ source 10 target 16 label "-" ] # HO-C (Ketone)
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]
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context [
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# phosphate
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node [ id 0 label "P" ]
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node [ id 1 label "O" ]
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node [ id 2 label "O" ]
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node [ id 3 label "O" ]
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node [ id 4 label "O" ]
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node [ id 5 label "H" ]
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node [ id 6 label "H" ]
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node [ id 7 label "H" ]
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edge [ source 0 target 1 label "=" ]
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edge [ source 0 target 2 label "-" ]
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edge [ source 0 target 3 label "-" ]
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edge [ source 0 target 4 label "-" ]
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edge [ source 2 target 5 label "-" ]
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edge [ source 3 target 6 label "-" ]
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# HO-C-C(=O)-COH
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node [ id 10 label "C" ]
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node [ id 11 label "C" ]
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node [ id 12 label "O" ]
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node [ id 13 label "C" ]
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node [ id 14 label "O" ]
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node [ id 15 label "H" ]
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node [ id 16 label "O" ]
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node [ id 17 label "H" ]
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edge [ source 10 target 11 label "-" ]
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edge [ source 11 target 12 label "=" ]
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edge [ source 16 target 17 label "-" ]
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]
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right [
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edge [ source 4 target 11 label "-" ] # C-O (Ketone-Pi)
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edge [ source 13 target 14 label "=" ] # C=O (Ketone)
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edge [ source 15 target 16 label "-" ]
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edge [ source 10 target 7 label "-" ]
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]
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] |