Subject: CCL: problem of conversion from mopout to mol2

From: Jinsong Zhao <zh_jinsong.-at-.yahoo.com.cn>
Date: Tue, 30 Nov 2004 12:36:39 +0800 (CST)

Dear all,

I have encountered some difficult to convert a molecular structure from
mopac outfile to sybyl mol2. It's dimethyl phenyl phosphate. There is
O=P double bond.

Firstly, this molecule in sketched in sybyl. Then it was converted to
mopcrt format for Mopac calculation. Finally, the Mopac outfile is
convert to sybyl mol2 format. Now, the type of O=P is changed, and it's
not the one I hope to obtain.

Attached are the original mol2 file sketched in sybyl (sybyl.mol2) and
the final mol2 file (mopac.mol2) converted from Mopac outfile.

Thank you very much for any suggestion.

Best wishes,
Jinsong

=====
(Mr.) Jinsong Zhao
Ph.D. Candidate
School of the Environment
Nanjing University
No.22 Hankou Road, Najing 210093
P.R. China
E-mail: zh_jinsong.-at-.yahoo.com.cn