From 3cd136861c68b8c24cc653c903c620d55be4b294 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 2 Apr 2012 09:18:14 +0200 Subject: Remove PC descriptor --- java/joelib2/data/plain/MR.contributions | 168 ------------------------------- 1 file changed, 168 deletions(-) delete mode 100644 java/joelib2/data/plain/MR.contributions (limited to 'java/joelib2/data/plain/MR.contributions') diff --git a/java/joelib2/data/plain/MR.contributions b/java/joelib2/data/plain/MR.contributions deleted file mode 100644 index 45a47ff..0000000 --- a/java/joelib2/data/plain/MR.contributions +++ /dev/null @@ -1,168 +0,0 @@ -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. -######################################################################## -# 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. uncommon p- and d-block elements have not been included. -######################################################################## -;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] 6.92 -[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] -0.3808 \ No newline at end of file -- cgit v1.2.3