mirror of
https://github.com/rdkit/rdkit.git
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70 lines
1.4 KiB
Plaintext
70 lines
1.4 KiB
Plaintext
atom list starts with C
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Mrv2007 05282011072D
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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 5 5 0 0 0
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M V30 BEGIN ATOM
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M V30 1 [C,N,O] -4.9583 2.185 0 0
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M V30 2 C -6.2042 1.2798 0 0
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M V30 3 C -5.7283 -0.1848 0 0
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M V30 4 C -4.1883 -0.1848 0 0
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M V30 5 C -3.7125 1.2798 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 3 4
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M V30 3 1 1 5
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M V30 4 2 2 3
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M V30 5 2 4 5
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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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$$$$
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atom list starts with N
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Mrv2007 05282011072D
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0 0 0 0 0 999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 5 5 0 0 0
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M V30 BEGIN ATOM
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M V30 1 [N,C,O] -4.9583 2.185 0 0
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M V30 2 C -6.2042 1.2798 0 0
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M V30 3 C -5.7283 -0.1848 0 0
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M V30 4 C -4.1883 -0.1848 0 0
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M V30 5 C -3.7125 1.2798 0 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 1 2
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M V30 2 1 3 4
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M V30 3 1 1 5
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M V30 4 2 2 3
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M V30 5 2 4 5
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M V30 END BOND
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M V30 END CTAB
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M END
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$$$$
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single member atom list
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Mrv2007 05282011072D
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0 0 0 0 0 999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 5 5 0 0 0
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M V30 BEGIN ATOM
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M V30 1 [C] -4.9583 2.185 0 0
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M V30 2 C -6.2042 1.2798 0 0
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M V30 3 C -5.7283 -0.1848 0 0
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M V30 4 C -4.1883 -0.1848 0 0
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M V30 5 C -3.7125 1.2798 0 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 1 2
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M V30 2 1 3 4
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M V30 3 1 1 5
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M V30 4 2 2 3
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M V30 5 2 4 5
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M V30 END BOND
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M V30 END CTAB
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M END
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$$$$
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