User f71f7fbc20
16-11-2011 13:34:02
i want to cxcalc the molecule with marvin 5.30. but the marvin warning:
Calculation warnings:
1 charge: Calculation result is not defined for query molecules.
1 atompol: Calculation result is not defined for query molecules.
the molecule :(smiles)
NNC(=O)CNC(=O)\C=N\#N
O=C1NC(=O)\C(=N/#N)\C=N1
NC(=O)CNC(=O)\C=N\#N
CCCCN(CC(O)C1=C\C(=N/#N)\C(=O)C=C1)N=O
why themarvin can not identify "#" ?
Thanks for you answer!!!