Using SMILES string c1cc(c(cc1CCN)O)O
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 ##   [grade] produce ligand dictionary using mogul and QM methods
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      Copyright (C) 2010-11 by Global Phasing Limited

                All rights reserved.

                This software is proprietary to and embodies the confidential
                technology of Global Phasing Limited (GPhL). Possession, use,
                duplication or dissemination of the software is authorised
                only pursuant to a valid written licence from GPhL.

   Version:   1.1.1 <2011-06-10>
   Authors:   Smart OS, Womack, TO,  Sharff A, Flensburg C,
              Keller P, Paciorek W, Vonrhein C and Bricogne G (2010-11)

   To cite:   see http://www.globalphasing.com/buster/wiki/index.cgi?GradeCite

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      Acknowledgements:
      mogul: http://www.ccdc.cam.ac.uk/products/csd_system/mogul/
      libcheck: http://www.ccp4.ac.uk/html/libcheck.html
      QM method uses fdynamo library http://www.pdynamo.org/ to perform
       calculations using the RM1 method http://www.rm1.sparkle.pro.br/

Generated initial CIF file from SMILES using libcheck Vers 5.1.14  ; 01.10.2010
 All hydrogens have type H; fixing this based on the atom they're bonded to
Making PDB from initial dictionary
Loaded hybridisations for 55 atom types from /home/software/xtal/Server/beta/20120125/autoBUSTER/grade-data/ccp4_atomtype_hybridisation.dat
 Setting quantum charge to 0 (found from SMILES string)


Making PDB after quantum phase


Generated CIF grade-LIG.cif and PDB grade-LIG.pdb