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bondtyp.txt
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mohammad-ghahremanpour committed Feb 18, 2016
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Expand Up @@ -88,9 +88,7 @@
# (this is problematic -- need to make sure the center carbon is sp)
[#6^2][#6D2^1][#6^2] 0 1 2 1 2 2
# ene-one C=C=O
[#6^2][#6D2^1][#8D1] 0 1 2 1 2 2
# C=C=C=C
#[#6D3][#6D2][#6D2][#6D3] 0 1 2 1 2 2 2 3 2 3 4 2
[#6^2][#6D2^1][#8D1] 0 1 2 1 2 2

# isonitrile / isocyano
[#6D1][#7D2^1]* 0 1 3 1 2 1
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