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File: nciopen3d.mol.Z (compressed with the UNIX command compress)

The structures in this file are the compounds of the open open part of 
the NCI database (nciopen.mol) plus the 3D-atomic coordinates as an MDL 
SDFile. 

The compressed file takes about 34 MByte, the uncompressed file about 
180 MByte.

The coordinates were generated by the 3D-structure generation program 
Corina. Lacking stereodescriptors were added by the program in order to 
fulfil simple geometric requirements, i.e., there is no guarantee for 
finding the stereoisomer with lowest energy.

Statistics of the Corina run:

   Corina version 1.5 (December 1994)

   Platform: Silicon Graphics Indigo 2 running IRIX 5.2

   CPU time: 33650 sec - 0.27 sec/mol

   Structures read: 
      126705 compounds - 100.0%

   Structures converted:
      126089 compounds -  99.5%

   Structures excluded due to atoms having more than six neighbors:
         327 compounds -   0.3%

   Structures not converted due to internal problems:
         289 compounds -   0.2%
      
References on Corina:
   
   (1) Sadowski, J.; Gasteiger, J. "From Atoms and Bonds to Three-
       Dimensional Molecular Models: Automatic Model Builders."
       Chem. Rev. 1993, 93, 2567-2581.

   (2) Sadowski, J.; Gasteiger, J.; Klebe, G. "Comparison of Automatic
       Three-Dimensional Model Builders Using 639 X-Ray Structures."
       J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.


Information:

   Prof. Dr. Johann Gasteiger and Dr. Jens Sadowski
   Computer-Chemie-Centrum
   Universitaet Erlangen-Nuernberg
   Naegelsbachstrasse 25
   D-91051 Erlangen
   Germany

   email: Gasteiger@EROS.CCC.Uni-Erlangen.DE
          Sadowski@EROS.CCC.Uni-Erlangen.DE

   FAX: +499131/85-6566

Modified: Wed Mar 8 17:00:00 1995 GMT
Page accessed 6019 times since Sat Apr 17 21:38:43 1999 GMT