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8ea8ec5e3f
* Fixes #7983 move the call to cleanupAtropisomerStereoGroups() into assignStereochemistry() * Additional tests from @susanhleung in #8323 * more testing * changes in response to review * changes for review
57 lines
1.5 KiB
Plaintext
57 lines
1.5 KiB
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 20 20 0 0 0
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M V30 BEGIN ATOM
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M V30 1 O 2.862500 1.056100 0.000000 0
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M V30 2 C 2.292100 -0.517400 0.000000 0
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M V30 3 C 3.468800 -1.001800 0.000000 0
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M V30 4 C 3.601900 -2.468200 0.000000 0
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M V30 5 N 2.398800 -3.316900 0.000000 0
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M V30 6 C 1.062100 -2.699200 0.000000 0
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M V30 7 O 0.106200 -3.929800 0.000000 0
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M V30 8 N 0.928800 -1.232800 0.000000 0
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M V30 9 C -0.556300 -0.612400 0.000000 0
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M V30 10 C -1.536700 -1.800000 0.000000 0
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M V30 11 C -0.894700 0.964700 0.000000 0
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M V30 12 C -0.877800 2.567800 0.000000 0
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M V30 13 C -0.139800 3.929800 0.000000 0
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M V30 14 Br -1.956300 3.640700 0.000000 0
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M V30 15 C 0.597400 1.313600 0.000000 0
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M V30 16 F 1.126800 -0.077800 0.000000 0
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M V30 17 C 1.995400 1.925100 0.000000 0
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M V30 18 C -2.453400 0.717700 0.000000 0
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M V30 19 Cl -3.601900 1.737000 0.000000 0
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M V30 20 C -3.449500 -0.465500 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 2 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 4 5
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M V30 5 1 5 6
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M V30 6 2 6 7
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M V30 7 1 6 8
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M V30 8 1 8 2 CFG=1
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M V30 9 1 8 9
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M V30 10 2 9 10
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M V30 11 1 9 11 CFG=3
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M V30 12 1 11 12
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M V30 13 1 12 13
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M V30 14 1 12 14 CFG=1
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M V30 15 1 11 15 CFG=1
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M V30 16 1 15 16 CFG=3
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M V30 17 1 15 17
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M V30 18 1 11 18
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M V30 19 1 18 19 CFG=1
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M V30 20 1 18 20
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M V30 END BOND
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M V30 BEGIN COLLECTION
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M V30 MDLV30/STEREL1 ATOMS=(3 8 11 15)
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M V30 MDLV30/STERAC1 ATOMS=(2 12 18)
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M V30 END COLLECTION
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M V30 END CTAB
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M END
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