Quoting Akshay Patny <akshay17.olemiss.edu>:
> Carboxylate Carbon (C32) > 0.9513
> 1st Carboxylate Oxygen (01) > - 0.8119
> 2nd Carboxylate Oxygen (02) > - 0.8119
>
> Please suggest me if these charges look reasonable for
> charged carboxylate moiety (it does add to a formal -1
> charge approximately).
You could look at the F-33 R.E.DD.B. project for comparison...
With the corresponding mol2 file:
http://www.u-picardie.fr/labo/lbpd/REDDB/up/F-33/tripos1.mol2
I guess you should find other COO- chemical groups in R.E.DD.B.
regards, Francois
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Received on Sun Jan 21 2007 - 06:07:36 PST
