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023f7b4f0f
https://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/IterativeChirality_20Aug2008 into the trunk. This covers revs 798-828. Dependent chirality should now be correctly handled, but the handling of ring stereochemistry, i.e. things like: C[C@H]1CC[C@H](C)CC1 is still not 100% correct.
27 lines
1.0 KiB
Plaintext
27 lines
1.0 KiB
Plaintext
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Marvin 08200808452D
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11 10 0 0 0 0 999 V2000
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7.1411 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7286 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9036 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4911 0.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7766 -0.3817 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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5.0786 0.7452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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6.2055 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4911 -1.3982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7766 -0.9857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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5.0786 -2.1126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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6.2055 -1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 2 0 0 0 0
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3 4 1 0 0 0 0
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3 8 1 0 0 0 0
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4 5 1 0 0 0 0
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4 6 1 0 0 0 0
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4 7 1 1 0 0 0
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8 9 1 0 0 0 0
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8 10 1 0 0 0 0
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8 11 1 6 0 0 0
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M END
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