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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
152 lines
3.0 KiB
Plaintext
152 lines
3.0 KiB
Plaintext
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ACCLDraw03052509552D
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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 9 9 0 0 1
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M V30 BEGIN ATOM
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M V30 1 S 15.9078 -7.0163 0 0 CFG=2
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M V30 2 C 15.3149 -5.994 0 0
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M V30 3 O 15.319 -8.0401 0 0
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M V30 4 C 17.0876 -7.0147 0 0
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M V30 5 C 18.8552 -5.9903 0 0
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M V30 6 C 17.6773 -5.9908 0 0
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M V30 7 C 19.4475 -7.013 0 0
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M V30 8 C 18.863 -8.033 0 0
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M V30 9 C 17.6823 -8.0414 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 CFG=1
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M V30 2 2 1 3
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M V30 3 1 1 4
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M V30 4 1 5 6
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M V30 5 2 6 4
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M V30 6 2 5 7
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M V30 7 1 7 8
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M V30 8 2 8 9
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M V30 9 1 4 9
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M V30 END BOND
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M V30 BEGIN COLLECTION
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M V30 MDLV30/STEABS ATOMS=(1 1)
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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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> <StereoGroupOnAtom>
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0
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$$$$
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ACCLDraw03052509542D
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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 9 9 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C 15.3149 -5.994 0 0
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M V30 2 S 15.9078 -7.0163 0 0 CFG=2
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M V30 3 O 15.319 -8.0401 0 0
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M V30 4 C 17.0876 -7.0147 0 0
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M V30 5 C 18.8552 -5.9903 0 0
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M V30 6 C 17.6773 -5.9908 0 0
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M V30 7 C 19.4475 -7.013 0 0
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M V30 8 C 18.863 -8.033 0 0
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M V30 9 C 17.6823 -8.0414 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 2 1 CFG=1
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M V30 2 2 2 3
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M V30 3 1 4 2
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M V30 4 1 5 6
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M V30 5 2 6 4
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M V30 6 2 7 5
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M V30 7 1 8 7
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M V30 8 2 9 8
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M V30 9 1 4 9
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M V30 END BOND
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M V30 BEGIN COLLECTION
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M V30 MDLV30/STERAC1 ATOMS=(1 2)
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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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> <StereoGroupOnAtom>
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1
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$$$$
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ACCLDraw03052510142D
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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 1
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M V30 BEGIN ATOM
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M V30 1 C 15.2801 -6.3814 0 0
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M V30 2 C 14.0994 -6.3853 0 0
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M V30 3 C 13.5125 -7.4099 0 0
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M V30 4 C 14.1063 -8.4305 0 0
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M V30 5 C 15.287 -8.4265 0 0
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M V30 6 C 15.8741 -7.4019 0 0
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M V30 7 C 17.0554 -7.4003 0 0
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M V30 8 S 17.6481 -8.4223 0 0 CFG=2
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M V30 9 O 17.0595 -9.4458 0 0
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M V30 10 C 18.8275 -8.4207 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 2 2 1
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M V30 2 1 3 2
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M V30 3 2 4 3
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M V30 4 1 5 4
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M V30 5 1 1 6
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M V30 6 2 6 5
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M V30 7 1 7 6
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M V30 8 1 8 7 CFG=1
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M V30 9 2 8 9
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M V30 10 1 10 8
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M V30 END BOND
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M V30 BEGIN COLLECTION
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M V30 MDLV30/STEABS ATOMS=(1 8)
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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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> <StereoGroupOnAtom>
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7
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$$$$
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ACCLDraw03052510142D
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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 15.2801 -6.3814 0 0
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M V30 2 C 14.0994 -6.3853 0 0
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M V30 3 C 13.5125 -7.4099 0 0
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M V30 4 C 14.1063 -8.4305 0 0
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M V30 5 C 15.287 -8.4265 0 0
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M V30 6 C 15.8741 -7.4019 0 0
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M V30 7 C 17.0554 -7.4003 0 0
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M V30 8 S 17.6481 -8.4223 0 0 CFG=2
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M V30 9 O 17.0595 -9.4458 0 0
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M V30 10 C 18.8275 -8.4207 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 2 2 1
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M V30 2 1 3 2
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M V30 3 2 4 3
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M V30 4 1 5 4
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M V30 5 1 1 6
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M V30 6 2 6 5
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M V30 7 1 7 6
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M V30 8 1 8 7 CFG=1
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M V30 9 2 8 9
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M V30 10 1 10 8
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M V30 END BOND
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M V30 BEGIN COLLECTION
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M V30 MDLV30/STERAC1 ATOMS=(1 8)
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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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> <StereoGroupOnAtom>
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7
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$$$$ |