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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
33 lines
670 B
Plaintext
33 lines
670 B
Plaintext
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Mrv2308 06012316552D
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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 10 10 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C -7.1459 4.3109 0 0
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M V30 2 C -8.4795 3.5409 0 0
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M V30 3 C -8.4795 2.0007 0 0
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M V30 4 N -7.1459 1.2307 0 0
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M V30 5 C -5.8122 2.0007 0 0
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M V30 6 C -5.8122 3.5409 0 0
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M V30 7 C -4.4785 4.3109 0 0
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M V30 8 C -7.146 5.8509 0 0
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M V30 9 C -9.8132 4.3109 0 0
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M V30 10 C -9.8132 1.2308 0 0 UNSAT=1
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 2 1 2
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M V30 2 1 2 3
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M V30 3 2 5 6
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M V30 4 1 6 1
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M V30 5 1 6 7
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M V30 6 1 1 8
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M V30 7 1 2 9
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M V30 8 1 3 10
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M V30 9 2 3 4
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M V30 10 1 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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