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.
######################################################################
# MR 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
[*]	1.112
[#6]	1.057
[#1]	1.057
[O][CX4]	1.395
[O]c	1.395
[O][#5]	1.395
[O][#14]	1.395
[O][#15]	1.395
[O][#33]	1.395
[O][#50]	1.395
[#5]	1.395
[#14]	1.395
[#15]	1.395
[#16]	1.395
[#50]	1.395
[#7]	0.9627
[O][#7]	0.9627
[O]C=[#6]	1.805
[O]C=[#7]	1.805
[O]C=O	1.805
[O]C=S	1.805
[O]O	1.805
[O]S	1.805
;heavy
[*]	0
[#6]	3.243
[CH4]	2.503
[CH3]C	2.503
[CH2](C)C	2.503
[CH](C)(C)C	2.433
[C](C)(C)(C)C	2.433
[CH3][O,N,F,Cl,Br,#15,#16,#53;!a]	2.753
[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a]	2.753
[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a]	2.731
[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a]	2.731
[C]=[A!#6]	5.007
[CH2]=C	3.513
[CH1](=C)A	3.513
[CH0](=C)(A)A	3.513
[C](=C)=C	3.513
[CX2]#A	3.888
[CH3]c	2.464
[CH3][a!#6]	2.412
[CH2X4]a	2.488
[CHX4]a	2.582
[CH0X4]a	2.576
[c][#5,#14,#15,#33,#34,#50,#80]	4.041
[c][#9]	3.257
[c][#17]	3.564
[c][#35]	3.18
[c][#53]	3.104
[cH]	3.35
[c](:a)(:a):a	4.346
[c](:a)(:a)-a	3.904
[c](:a)(:a)-C	3.509
[c](:a)(:a)-N	4.067
[c](:a)(:a)-O	3.853
[c](:a)(:a)-S	2.673
[c](:a)(:a)=C	3.135
[c](:a)(:a)=N	3.135
[c](:a)(:a)=O	3.135
[C](=C)(a)A	4.305
[C](=C)(c)a	4.305
[CH](=C)a	4.305
[C]=c	4.305
[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53]	2.693
[#7]	2.134
[NH2+0]A	2.262
[NH+0](A)A	2.173
[NH2+0]a	2.827
[NH+0](A)a	3
[NH+0](a)a	3
[NH+0]=A	1.757
[NH+0]=a	1.757
[N+0](=A)A	2.428
[N+0](=A)a	2.428
[N+0](=a)A	2.428
[N+0](=a)a	2.428
[N+0](A)(A)A	1.839
[N+0](a)(A)A	2.819
[N+0](a)(a)A	2.819
[N+0](a)(a)a	2.819
[N+0]#A	1.725
[NH3+*]	2.134
[NH2+*]	2.134
[NH+*]	2.134
[n+0]	2.202
[n+*]	2.134
[NH0+*](A)(A)(A)A	0.2604
[NH0+*](=A)(A)A	0.2604
[NH0+*](=A)(A)a	0.2604
[NH0+*](=[#6])=[#7]	0.2604
[N+*]#A	3.359
[N-*]	3.359
[N+*](=[N-*])=N	3.359
[#8]	0.6865
[o]	1.08
[OH]	0.8238
[OH2]	0.8238
[O](C)C	1.085
[OH0](C)[A!#6]	1.085
[OH0]([A!#6])[A!#6]	1.085
[O](A)a	1.182
[O](a)a	1.182
[O]=[#8]	3.367
[O]=[#7]	3.367
[OX1-*][#7]	3.367
[OX1-*][#16]	0.7774
[OX1-*][#15;#33;#43;#53]	0
[O]=c	3.135
[O]=[CH]C	0
[O]=C(C)C	0
[O]=[CH0](C)[A;!6]	0
[O]=[CH]N	0
[O]=[CH]O	0
[O]=[CH2]	0
[O]=[CX2]=O	0
[O]=[CH]c	0.2215
[O]=C(C)c	0.2215
[O]=C(c)c	0.2215
[O]=[CH0](c)[a!#6]	0.2215
[O]=[CH0](c)[A!#6]	0.2215
[O]=[CH0](C)[a!#6]	0.2215
[O]=C([A!#6])[A!#6]	0.389
[O]=C([A!#6])[a!#6]	0.389
[O]=C([a!#6])[a!#6]	0.389
[O-1]C(=O)	0.6865
[#9-0]	1.108
[#17-0]	5.853
[#35-0]	8.927
[#53-0]	14.02
[#9-*]	1.108
[#17-*]	5.853
[#35-*]	8.927
[#53-*]	14.02
[#53+*]	14.02
[#15]	6.920
[S-0]	7.591
[S-*]	7.365
[S+*]	7.365
[s]	6.691
[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn]	5.754
author	marcel
date	Fri, 02 Sep 2011 08:48:21 -0400
parents	bac3c274238f
children