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* Add support for dative bonds to molfile reader plus writer and to SMILES reader (SMILES writer already supports it). Initial V3000 molfile reader and writer dative bond support by Esben Jannik Bjerrum. * first pass at adding -> as dative bond in smiles/smarts more testing required * all tests pass * update .cmake files for lex
34 lines
768 B
Plaintext
34 lines
768 B
Plaintext
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ACCLDraw12041617312D
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0 0 0 0 0 999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 11 10 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C 9.8238 -11.8388 0 0
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M V30 2 C 9.8238 -12.6638 0 0
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M V30 3 C 10.5382 -13.0763 0 0
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M V30 4 O 10.5382 -13.9013 0 0
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M V30 5 O 11.2527 -12.6638 0 0
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M V30 6 C 15.2391 -11.7863 0 0
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M V30 7 C 15.2391 -12.6113 0 0
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M V30 8 C 14.5246 -13.0238 0 0 CFG=3
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M V30 9 O 14.5246 -13.8488 0 0
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M V30 10 O 13.8102 -12.6113 0 0
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M V30 11 Cu 12.4375 -12.5938 0 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 1 2
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M V30 2 1 2 3
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M V30 3 2 3 4
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M V30 4 1 3 5
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M V30 5 1 6 7
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M V30 6 1 7 8
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M V30 7 1 8 10
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M V30 8 1 8 9
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M V30 9 9 5 11
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M V30 10 9 10 11
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M V30 END BOND
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M V30 END CTAB
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M END
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