Subject: Re: CCL:Looking for BABEL and DRAGON users

From: "Tamas E. Gunda" <[email-masked]>
Date: Fri, 1 Dec 2000 09:32:18 +0100

Dear Clair,

No wonder that the first Sybyl 2 structure does not work, as all of the coordinates are zero.

As to the second one, I had no problem with it. I reformatted it with Mol2mol, the result is
actually the same. I attach it below, maybe it works. Some program may sensitive 
to white spaces, change in line endings when moving files from/to UNIX/WINDOWS etc.
Best regards

Tamas

Dr Tamas E. Gunda
Research Group for Antibiotics of the Hungarian Acad. Sci.
University of Debrecen, POBox 36
H-4010 Debrecen, Hungary
tel.: (+36-52) 512 900/2472
fax: (+36-52) 512 914
e-mail: [email-masked]
home-page: www.klte.hu/~gundat/gunda.htm

-------------------------------------------------
#    Name: iodophenol
#    Created by Mol2Mol 3.50
#    Creation time:  P 1 dec 2000 9:16:23

#    from CCLLOOKING FOR BABEL AND DRAGON USERS.TXT of type Sybyl 2 
#    

@<TRIPOS>MOLECULE
iodophenol
   13   13    1    0    0
SMALL
NO_CHARGES

@<TRIPOS>ATOM
    1 I1      0.0128  -0.6508   0.1073   I      1 <1>     0.0000
    2 C2     -0.0227   1.3988   0.0868   C.ar   1 <1>     0.0000
    3 C3     -0.1419   4.2002   0.0594   C.ar   1 <1>     0.0000
    4 C4      1.1607   2.1618   0.0335   C.ar   1 <1>     0.0000
    5 C5     -1.2562   2.0567   0.1271   C.ar   1 <1>     0.0000
    6 C6     -1.3155   3.4486   0.1137   C.ar   1 <1>     0.0000
    7 C7      1.0949   3.5644   0.0195   C.ar   1 <1>     0.0000
    8 O8      2.3620   1.4935  -0.0037   O.3    1 <1>     0.0000
    9 H9     -2.1851   1.4663   0.1698   H      1 <1>     0.0000
   10 H10    -2.2924   3.9525   0.1465   H      1 <1>     0.0000
   11 H11     2.0218   4.1541  -0.0227   H      1 <1>     0.0000
   12 H12    -0.1914   5.2994   0.0480   H      1 <1>     0.0000
   13 H13     3.0687   2.1557  -0.0332   H      1 <1>     0.0000
@<TRIPOS>BOND
    1    1    2    1  
    2    2    4   ar  
    3    2    5   ar  
    4    3    6   ar  
    5    3    7   ar  
    6    3   12    1  
    7    4    7   ar  
    8    4    8    1  
    9    5    6   ar  
   10    5    9    1  
   11    6   10    1  
   12    7   11    1  
   13    8   13    1  
@<TRIPOS>SUBSTRUCTURE
   1 ****     1 TEMP    0  ****  ****  0  ROOT
------------------------------------------------------------------