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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