Subject: What are the MMFF94 atom types for Norastemizole?

From: Joe M Leonard <[email-masked]>
Date: Thu, 21 Nov 2002 14:35:11 -0500 (EST)

Folks,

If anybody has Macromodel and/or Schrodinger products, could they
please let me know the MMFF94 atom types for this molecule (particularly
the 5-membered ring)?  There does not seem to be a similar molecule
in the validation suite...

This is in reference to JMC 45, 3844(2002), Cavalli et al (structure
#32).  The smiles string (assuming I'm cutting/pasting correctly :-)
is

Fc4ccc(Cn3c(NC1CCNCC1)nc2ccccc23)cc4

Thanks in advance!

Joe