view CADDSuite/data/OpenBabel/psa.txt @ 0:bac3c274238f

Migrated tool version 0.93 from old tool shed archive to new tool shed repository

######################################################################
# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,      
#                           U.S.A., 1999,2000,2001                      
# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of  
#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,        
#                           2003,2004,2005                              
#                                                                       
# Authors: Stephen Jelfs                                                                       
#          Joerg Kurt Wegner, [e-mail]         
#                                                                       
# This program is free software; you can redistribute it and/or modify  
# it under the terms of the GNU General Public License as published by  
# the Free Software Foundation version 2 of the License.                
#                                                                       
# This program is distributed in the hope that it will be useful,       
# but WITHOUT ANY WARRANTY; without even the implied warranty of        
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the         
# GNU General Public License for more details.                          
######################################################################
# Atomic Contributions to Polar Surface Area PSA
# ref. Ertl P., Rohde R., Selzer P., J. Med. Chem. 2000, 43, 3714-3717
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;heavy
[*]	0.00
[N](-*)(-*)-*	3.24
[N](-*)=*	12.36
[N]#*	23.79
[N](-*)(=*)=*	11.68
[N](=*)#*	13.60
[N]1(-*)-*-*1	3.01
[NH](-*)-*	12.03
[NH]1-*-*1	21.94
[NH]=*	23.85
[NH2]-*	26.02
[N+](-*)(-*)(-*)-*	0.00
[N+](-*)(-*)=*	3.01
[N+](-*)#*	4.36
[NH+](-*)(-*)-*	4.44
[NH+](-*)=*	13.97
[NH2+](-*)-*	16.61
[NH2+]=*	25.59
[NH3+]-*	27.64
[n](:*):*	12.89
[n](:*)(:*):*	4.41
[n](-*)(:*):*	4.93
[n](=*)(:*):*	8.39
[nH](:*):*	15.79
[n+](:*)(:*):*	4.10
[n+](-*)(:*):*	3.88
[nH+](:*):*	14.14
[O](-*)-*	9.23
[O]1-*-*1	12.53
[O]=*	17.07
[OH]-*	20.23
[O-]-*	23.06
[o](:*):*	13.14
[S](-*)-*	25.30
[S]=*	32.09
[S](-*)(-*)=*	19.21
[S](-*)(-*)(=*)=*	8.38
[SH]-*	38.80
[s](:*):*	28.24
[s](=*)(:*):*	21.70
[P](-*)(-*)-*	13.59
[P](-*)=*	34.14
[P](-*)(-*)(-*)=*	9.81
[PH](-*)(-*)=*	23.47