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VENDOR: http://joelib.sf.net
RELEASE_VERSION: $Revision: 1.2 $
RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
#########################################################################
# 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
#
# 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
########################################################################
[*] 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
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