mirror of
https://github.com/rdkit/rdkit.git
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73b4da2a44
* New tests for speical query atoms and atropisomers * fixed error, and used unique_ptrs * Removed test that makes GraphMol depend on GenericGroups * More to remove GraphMol dependency on GenericGroups
40 lines
977 B
Plaintext
40 lines
977 B
Plaintext
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RDKit 2D
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0 0 0 0 0 0 0 0 0 0999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 13 14 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C -4.620000 0.000000 0.000000 0
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M V30 2 C -3.080000 0.000000 0.000000 0
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M V30 3 C -2.310000 1.333700 0.000000 0
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M V30 4 C -0.770000 1.333700 0.000000 0
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M V30 5 C -0.000000 0.000000 0.000000 0
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M V30 6 C 0.770000 1.333700 0.000000 0
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M V30 7 C 2.310000 1.333700 0.000000 0
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M V30 8 C 3.080000 0.000000 0.000000 0
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M V30 9 Cl 4.620000 0.000000 0.000000 0
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M V30 10 C 2.310000 -1.333700 0.000000 0
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M V30 11 C 0.770000 -1.333700 0.000000 0
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M V30 12 C -0.770000 -1.333700 0.000000 0
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M V30 13 C -2.310000 -1.333700 0.000000 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 2 1 CFG=1
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M V30 2 1 2 3
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M V30 3 1 3 4
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M V30 4 1 5 4 CFG=3
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M V30 5 1 5 6
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M V30 6 1 6 7
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M V30 7 1 8 7
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M V30 8 1 8 9 CFG=3
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M V30 9 1 8 10
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M V30 10 1 10 11
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M V30 11 1 5 11
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M V30 12 1 5 12
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M V30 13 1 12 13
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M V30 14 1 2 13
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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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