Mercurial > repos > marcel > caddsuite_linux_x86_64

######################################################################
# 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, me@cheminformatics.eu
#
# 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.
######################################################################
# LopP Atomic Contributions
# ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci.,
#   1999, 39, 868-873.
# Table below is adapted from above ref.
######################################################################
;hydrogen
[*]	0.1125
[#6]	0.123
[#1]	0.123
[O][CX4]	-0.2677
[O]c	-0.2677
[O][#5]	-0.2677
[O][#14]	-0.2677
[O][#15]	-0.2677
[O][#33]	-0.2677
[O][#50]	-0.2677
[#5]	-0.2677
[#14]	-0.2677
[#15]	-0.2677
[#16]	-0.2677
[#50]	-0.2677
[#7]	0.2142
[O][#7]	0.2142
[O]C=[#6]	0.298
[O]C=[#7]	0.298
[O]C=O	0.298
[O]C=S	0.298
[O]O	0.298
[O]S	0.298
;heavy
[*]	0
[#6]	0.0813
[CH4]	0.1441
[CH3]C	0.1441
[CH2](C)C	0.1441
[CH](C)(C)C	0
[C](C)(C)(C)C	0
[CH3][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
[C]=[A!#6]	-0.2783
[CH2]=C	0.1551
[CH1](=C)A	0.1551
[CH0](=C)(A)A	0.1551
[C](=C)=C	0.1551
[CX2]#A	0.0017
[CH3]c	0.0845
[CH3][a!#6]	-0.1444
[CH2X4]a	-0.0516
[CHX4]a	0.1193
[CH0X4]a	-0.0967
[c][#5,#14,#15,#33,#34,#50,#80]	-0.5443
[c][#9]	0
[c][#17]	0.245
[c][#35]	0.198
[c][#53]	0
[cH]	0.1581
[c](:a)(:a):a	0.2955
[c](:a)(:a)-a	0.2713
[c](:a)(:a)-C	0.136
[c](:a)(:a)-N	0.4619
[c](:a)(:a)-O	0.5437
[c](:a)(:a)-S	0.1893
[c](:a)(:a)=C	-0.8186
[c](:a)(:a)=N	-0.8186
[c](:a)(:a)=O	-0.8186
[C](=C)(a)A	0.264
[C](=C)(c)a	0.264
[CH](=C)a	0.264
[C]=c	0.264
[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53;!#1] 0.2148
[#7]	-0.4806
[NH2+0]A	-1.019
[NH+0](A)A	-0.7096
[NH2+0]a	-1.027
[NH+0](A)a	-0.5188
[NH+0](a)a	-0.5188
[NH+0]=A	0.0839
[NH+0]=a	0.0839
[N+0](=A)A	0.1836
[N+0](=A)a	0.1836
[N+0](=a)A	0.1836
[N+0](=a)a	0.1836
[N+0](A)(A)A	-0.3187
[N+0](a)(A)A	-0.4458
[N+0](a)(a)A	-0.4458
[N+0](a)(a)a	-0.4458
[N+0]#A	0.01508
[NH3+*]	-1.95
[NH2+*]	-1.95
[NH+*]	-1.95
[n+0]	-0.3239
[n+*]	-1.119
[NH0+*](A)(A)(A)A	-0.3396
[NH0+*](=A)(A)A	-0.3396
[NH0+*](=A)(A)a	-0.3396
[NH0+*](=[#6])=[#7]	-0.3396
[N+*]#A	0.2887
[N-*]	0.2887
[N+*](=[N-*])=N	0.2887
[#8]	-0.1188
[o]	0.1552
[OH]	-0.2893
[OH2]	-0.2893
[O](C)C	-0.0684
[OH0](C)[A!#6]	-0.0684
[OH0]([A!#6])[A!#6]	-0.0684
[O]([A;!#1])a	-0.4195
[O](a)a	-0.4195
[O]=[#8]	0.0335
[O]=[#7]	0.0335
[OX1-*][#7]	0.0335
[OX1-*][#16]	-0.3339
[OX1-*][#15;#33;#43;#53]	-1.189
[O]=c	0.1788
[O]=[CH]C	-0.1526
[O]=C(C)C	-0.1526
[O]=[CH0](C)[A;!6]	-0.1526
[O]=[CH]N	-0.1526
[O]=[CH]O	-0.1526
[O]=[CH2]	-0.1526
[O]=[CX2]=O	-0.1526
[O]=[CH]c	0.1129
[O]=C(C)c	0.1129
[O]=C(c)c	0.1129
[O]=[CH0](c)[a!#6]	0.1129
[O]=[CH0](c)[A!#6]	0.1129
[O]=[CH0](C)[a!#6]	0.1129
[O]=C([A!#6])[A!#6]	0.4833
[O]=C([A!#6])[a!#6]	0.4833
[O]=C([a!#6])[a!#6]	0.4833
[O-1]C(=O)	-1.326
[#9-0]	0.4202
[#17-0]	0.6895
[#35-0]	0.8456
[#53-0]	0.8857
[#9-*]	-2.996
[#17-*]	-2.996
[#35-*]	-2.996
[#53-*]	-2.996
[#53+*]	-2.996
[#15]	0.8612
[S-0]	0.6482
[S-*]	-0.0024
[S+*]	-0.0024
[s]	0.6237
[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn]	-0.3808
[Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg]	-0.0025
author	marcel
date	Thu, 12 Jan 2012 11:00:43 -0500
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