texlive[73324] Master/texmf-dist: mcf2graph (5jan25)
commits+karl at tug.org
commits+karl at tug.org
Sun Jan 5 21:57:40 CET 2025
Revision: 73324
https://tug.org/svn/texlive?view=revision&revision=73324
Author: karl
Date: 2025-01-05 21:57:40 +0100 (Sun, 05 Jan 2025)
Log Message:
-----------
mcf2graph (5jan25)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp
trunk/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf
trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,6 +1,32 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2024-12-01
+ Changelog of mcf2graph software package by Akira Yamaji 2025-01-05
*******************************************************************************
+[ver. 5.16 / 2025-01-05]
+ -change syntax of methyl group
+ /_ => ?
+ */_ => ?w
+ /*_ => ?z
+ //_ => ?d
+ -change syntax of just after jump atom
+ @n,\ => @n,!
+ @n,\\ => @n,!d
+ @n,*\ => @n,!w
+ @n,\* => @n,!z
+ @n,*\* => @n,!~wv
+ -change syntax of scaled fused ring
+ ?n[m] => #m'?n
+ -change option parameter name
+ sw_abbreviate => sw_omit
+ -change ratio parameter
+ ratio_char_bond => ratio_char_atom
+ -delete command \,\\,*\,\*,*\*,_
+ -delete option for sw_numbering
+ numbering_start,numbering_end
+ -delete Calc option for sw_output
+ -update mcf2graph.mp
+ -update main_lib.mcf
+ -update MCF manual,example,template
+
[ver. 5.15 / 2024-12-01]
-change syntax of separator inside @(..)
@(a,b) => @(a'b)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with MetaPost
Author : Akira Yamaji
- version : 5.15 2024-12-01
+ version : 5.16 2025-01-05
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -50,7 +50,7 @@
(9) >mpost -s ahlength=7 filename.mp => output report file
5. License
- mcf2graph ver 5.15 Copyright (c) 2013-2024 Akira Yamaji
+ mcf2graph ver 5.16 Copyright (c) 2013-2025 Akira Yamaji
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,19 +1,19 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% MCF metapost souce file example by Akira Yamaji 2024.12.01
-% Public domain.
+% MCF metapost souce file example by Akira Yamaji 2025.01.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.15
-message "* mcf_template 2024.12.01";
+if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.16
+message "* mcf_template 2025.01.05";
message "";
%------------------------------------------------------------------------------
+%%%%sw_output:=Fig+Report;
fsize:=(30mm,20mm);
max_blength:=4mm;
-%%%%sw_output:=Fig+Info;
-%%%%sw_output:=Fig+Calc;
+%%%%sw_numbering:=Atom+Bond;
+%%%%sw_frame:=Atom;
%%%%ext(defaultscale:=.3; label.rt(EN,(0,0));)
%------------------------------------------------------------------------------
-%%%%ext(defaultfont:=mpfont; defaultscale:=.3;
-%%%%label.rt(EN&" / "&mw&" / "&fdr(7)(MW_n-scantokens(MW)),(0,0));)
+ext(defaultfont:=mpfont; defaultscale:=.3;
+label.rt(EN&" / "&mw&" / "&fdr(7)(MW_n-scantokens(MW)),(0,0));)
%------------------------------------------------------------------------------
%%%%loadm("CAT=biological","MW<200","a:MW");
%%%%loadm("CAT=biological","MW<50.0","a:EN");
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2024.12.01
+% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2025.01.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 5.15
+% ** mcf2graph.mf must be version 5.16
% ** use mcf_library.mcf
% ** typeset by LuaLaTeX(luamplib)
%-------------------------------------------------------------------------
@@ -12,10 +12,10 @@
\mplibnumbersystem{double}
\mpliblegacybehavior{disabled}
%-------------------------------------------------------------------------
-\pagestyle{empty}
-\topmargin=-24mm
+\pagestyle{headings}
+\topmargin=-22mm
\oddsidemargin=-12mm
-\textwidth=192mm
+\textwidth=190mm
\textheight=280mm
\parindent=0mm
\newcount\headeroff
@@ -29,7 +29,7 @@
Author : Akira Yamaji \quad Date : \today \\
Located at : http://www.ctan.org/pkg/mcf2graph
\end{center}
-{\small *use 'mcf2grapf.mp' ver 5.14 \quad
+{\small *use 'mcf2grapf.mp' ver 5.16 \quad
*typeset with LuaLaTeX \quad
*use molecular library file 'main\_lib.mcf' \\
** FM(fm):molecular formula (calculated) \quad
@@ -52,7 +52,6 @@
%-------------------------------------------------------------------------
\begin{mplibcode}
input mcf2graph;
- sw_output:=Fig+Calc;
fsize:=(35mm,24mm);
max_blength:=4mm;
loadm("EXA=1");
@@ -61,7 +60,7 @@
\loop%
\advance\fig at num\@ne\relax%
\advance\col at num\@ne\relax%
-\ifnum\fig at num=276 \CONT at false%
+\ifnum\fig at num=516 \CONT at false%
\else%
\sbox{\fig at box}{%
\begin{mplibcode}
@@ -94,7 +93,7 @@
\begin{mplibcode}
loadm("EXA=2");
fig_num:=0;
- fsize:=(50mm,34mm);
+ fsize:=(50mm,33mm);
fmargin:=(4mm,4mm);
max_blength:=4mm;
row_h:=3.8mm;
@@ -114,7 +113,7 @@
\fig at num=0%
\loop%
\advance\fig at num\@ne\relax%
-\ifnum\fig at num=25 \CONT at false%
+\ifnum\fig at num=41 \CONT at false%
\else%
\begin{mplibcode}%
beginfigm
@@ -148,7 +147,7 @@
VerbatimTeX("\gdef\EN{"&EN&"}");
fi
endfigm
-\end{mplibcode}\vspace{-1.2pt}\\
+\end{mplibcode}\vspace{-1.5pt}\\
%------------------------------------------------------------------------
\fi%
\message{[\the\fig at num:\EN]}%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2024.12.01
+% Molecular Coding Format manual by Akira Yamaji 2025.01.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 5.15
+% ** mcf2graph.mf must be version 5.16
% ** use main_lib.mcf
% ** typeset by LuaLaTeX(luamplib)
%----------------------------------------------------------------------------
@@ -37,7 +37,7 @@
\author{Akira Yamaji}
\date{\today}
\maketitle
-\begin{center} mcf2graph version 5.14 \end{center}
+\begin{center} mcf2graph version 5.16 \end{center}
\begin{center} Located at http://www.ctan.org/pkg/mcf2graph \end{center}
\begin{center} Suggestion or request mail to: mcf2graph at gmail.com \end{center}
%-----------------------------------------------------------------------------
@@ -45,7 +45,6 @@
\vspace{5mm}%
\quad
\begin{mplibcode}
-sw_output:=Fig+Calc;
max_blength:=10mm;
ratio_thickness_bond:=0.015;
ratio_atom_bond:=0.36;
@@ -56,7 +55,7 @@
% Glycine
beginfigm \(<30,NH2,!2,COOH) endfigm
% L-Alanine
-beginfigm \(<30,NH2,!~wb,/_,!,COOH) endfigm
+beginfigm \(<30,NH2,!~wb,?,!,COOH) endfigm
% L-Valine
beginfigm \(<30,NH2,!~wb,/?!,!,COOH) endfigm
% L-Leucine
@@ -82,7 +81,7 @@
% L-Tyrosine
beginfigm \(<30,NH2,!~wb,/!Ph'(-3:/OH),!,COOH) endfigm
% L-Triptophan
-beginfigm \(<30,NH2,!~wb,!,COOH, at 2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH) endfigm
+beginfigm \(<30,NH2,!~wb,!,COOH, at 2,!2,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH) endfigm
\end{mplibcode}
\\
\begin{mplibcode}
@@ -89,7 +88,7 @@
% L-Prorine
beginfigm \(<18,?5,3:NH,4:*/COOH) endfigm
% L-Glutamine
-beginfigm \(<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!,//O,!,NH2) endfigm
+beginfigm \(<30,NH2,!~wb,!,COOH, at 2,!2,!,?O,!,NH2) endfigm
% L-Asparagine
beginfigm \(<30,NH2,!~wb,/!'?O'!NH2,!,COOH) endfigm
% L-Aspartic acid
@@ -102,14 +101,14 @@
% L-Lysine
beginfigm \(<30,NH2,!~wb,/!4'NH2,!,COOH) endfigm
% L-Arginine
-beginfigm \(<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!2,NH,!,//NH,!,NH2) endfigm
+beginfigm \(<30,NH2,!~wb,!,COOH, at 2,!2`1,!2,NH,!,//NH,!,NH2) endfigm
% L-Hystidine
-beginfigm \(<30,NH2,!~wb,!,COOH, at 2,\,!,|,?5,1'3=dl,3:N,5:NH) endfigm
+beginfigm \(<30,NH2,!~wb,!,COOH, at 2,!2,|,?5,1'3=dl,3:N,5:NH) endfigm
\end{mplibcode}
\\
\begin{mplibcode}
% L-DOPA
-beginfigm \(<30,NH2,!~wb,!,COOH, at 2,\,!,Ph,-3'-4:/OH) endfigm
+beginfigm \(<30,NH2,!~wb,!,COOH, at 2,!2,Ph,-3'-4:/OH) endfigm
% Ornithine
beginfigm \(<30,NH2,!~wb,/!3'NH2,!,COOH) endfigm
% Citrulline
@@ -120,7 +119,7 @@
\\
\begin{mplibcode}
% amino Levulinic acid
-beginfigm \(<30,NH2,!2,//O,!3,COOH) endfigm
+beginfigm \(<30,NH2,!2,?O,!3,COOH) endfigm
% 4-amino benzoic acid
beginfigm \(<30,Ph,1:/NH2,4:/COOH) endfigm
% L-Carboxyl glutamic acid
@@ -160,13 +159,12 @@
sw_frame:=Outside;
blength:=0;
beginfigm
- #(60mm,17mm);
+ #(60mm,18mm);
sw_numbering:=Bond;
- numbering_end:=6;
ratio_chain_ring:=1;
%----------------------------------------------------------------------
\(<15,-30,45,-45,60,$300,$0,
- {1^$15'2^$345'3^$30'4^$345}:/_~dt,5'6=vf
+ {1^$15'2^$345'3^$30'4^$345}:?~dt,5'6=vf
)
++(
defaultscale:=0.5;
@@ -183,7 +181,7 @@
\index{"!}%
\begin{verbatim}
! : take value 60 or -60 depend on
- current angle and environment
+ current angle
!6 : !,!,!,!,!,!
<-30,!6
@@ -191,13 +189,12 @@
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,17mm);
+ #(60mm,20mm);
sw_numbering:=Bond;
- numbering_end:=6;
ratio_chain_ring:=1;
%----------------------------------------------------------------------
\(<-30,!6,
- {1^-120'2^60'3^-60'4^60'5^-60'6^60}:/_~dt
+ {1^-120'2^60'3^-60'4^60'5^-60'6^60}:?~dt
)
++(
defaultscale:=0.5;
@@ -212,13 +209,11 @@
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Jump to atom}
-\index{"@}%
\begin{verbatim}
- at n : Jump to An
-** An: atom number(-999<=n<=4095)
+take value 0 just after jump to atom
+ at n,! : !=0
-<-30,!6, at 3,0,!, at 5,-30
+<-30,!5, at 3,!
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -227,74 +222,78 @@
sw_trimming:=1;
sw_numbering:=Atom;
ratio_chain_ring:=1;
- \(<-30,!6, at 3,0,!, at 5,-30)
+ \(<-30,!6, at 3,!)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Branch bond}
-\index{\textbackslash}%
+\subsubsection{Jump to atom}
+\index{"@}%
\begin{verbatim}
-\ : 0
+ at n : Jump to An
+** An: atom number(-999<=n<=4095)
-<-30,!6, at 3,\,!
+<-30,!6, at 3,0, at 5,-30
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
#(60mm,16mm) #@(2mm,2mm)
+ sw_trimming:=1;
sw_numbering:=Atom;
- sw_trimming:=1;
ratio_chain_ring:=1;
- \(<-30,!6, at 3,\,!)
+ \(<-30,!6, at 3,0, at 5,-30)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Branch modified bond}
-\index{*\textbackslash}%
-\index{\textbackslash*}%
-\index{\textbackslash\textbackslash}%
-\index{*\textbackslash*}%
+\subsubsection{Branch bond}
+\index{\textasciicircum}% ^
+\index{\textasciitilde}% ~
+\index{`}%
+\index{"!w}%
+\index{"!z}%
+\index{"!d}%
\begin{verbatim}
-\ : 0
-*\ : 0~wf
-\* : 0~zf
-\\ : 0~dm
-*\* : 0~wv
+ at n,! : @n,!
+ at n,!w : @n,!~wf
+ at n,!z : @n,!~zf
+ at n,!d : @n,!~db
+ at n,!dr : @n,!~dr
-<30,!8,
- at 2,\,!, at 4,*\,!, at 6,\*,!, at 8,\\,!, at 10,*\*,!
+<30,!10,
+ at 2,!,!, at 4,!w,!, at 6,!z,!, at 8,!d,!, at 10,!dr,!
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,16mm) #@(2mm,2mm)
+ #(80mm,20mm) #@(2mm,2mm)
sw_numbering:=Atom;
- sw_trimming:=1;
- numbering_end:=10;
ratio_chain_ring:=1;
- \(<30,!10, at 2,\,!, at 4,*\,!, at 6,\*,!, at 8,\\,!, at 10,*\*,!)
+ \(<30,!10, at 2,!,!, at 4,!w,!, at 6,!z,!, at 8,!d,!, at 10,!dr,!)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\index{\textasciicircum}% ^
-\index{\textasciitilde}% ~
-\index{`}%
+\subsubsection{Rotate current angle}
+\index{\textgreater}%
\begin{verbatim}
-<30,!6,
-\~dr,!, : 0~dr,!
-\`1.5,-90 : 0`1.5,-90
-\^15,-60 : 0^15,-60
+<angle : rotate current angle
+
+0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,20mm) #@(2mm,2mm)
+ #(62mm,22mm) #@(2mm,3mm)
sw_trimming:=1;
- sw_numbering:=Atom;
- numbering_end:=7;
+ sw_numbering:=Bond;
ratio_chain_ring:=1;
- %-------------------------
- \(<30,!6, at 2,\~dr,!, at 4,\`1.5,-90, at 6,15,-60)
+ defaultscale:=0.5;
+ labeloffset:=2bp;
+ \(#1,0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0,{1:7}=vf,
+ {3,4^180}:?~dt)
+ ++(
+ drawarrow B8/*.7{B8left}..{B3left}B3/*.7; label.urt("90",B8/*.7);
+ drawarrow B9/*.7{B9right}..{B4right}B4/*.7; label.urt("-90",B9/*.7);
+ )
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -303,7 +302,7 @@
\begin{verbatim}
&n : Connect to An
-<-30,!6, at 3,\,!3,&6~bd, at 9,&4~bz
+<-30,!6, at 3,!,!3,&6~bd, at 9,&4~bz
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -313,15 +312,14 @@
sw_numbering:=Atom;
ratio_chain_ring:=1;
%----------------------------------
- \(<-30,!6, at 3,\,!3,&6~bd, at 9,&4~bz)
+ \(<-30,!6, at 3,!,!3,&6~bd, at 9,&4~bz)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
\subsubsection{Ring}
-\index{?}%
+\index{?n}%
\begin{verbatim}
?n : n membered ring(3<=n<=20)
-?6 : <-120,60,60,60,60,60,&1
?6
\end{verbatim}
%-----------------------------------------
@@ -335,29 +333,19 @@
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Rotate current angle}
-\index{\textgreater}%
+\subsubsection{Ring length}
\begin{verbatim}
-<angle : rotate current angle
+?n`length : change ring length
-0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0
+?6, at 4,!,?6`1.2
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,20mm) #@(2mm,3mm)
+ #(60mm,20mm) #@(2mm,2mm)
sw_trimming:=1;
sw_numbering:=Bond;
- ratio_chain_ring:=1;
- numbering_end:=7;
- defaultscale:=0.5;
- labeloffset:=2bp;
- \(#1,0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0,{1:7}=vf,
- {3,4^180}:/_~dt)
- ++(
- drawarrow B8/*.7{B8left}..{B3left}B3/*.7; label.urt("90",B8/*.7);
- drawarrow B9/*.7{B9right}..{B4right}B4/*.7; label.urt("-90",B9/*.7);
- )
+ \(?6, at 4,!,?6`1.2)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -503,7 +491,7 @@
<30,!8,!,60,90`18,
{2~si_'4~wf_'6~wb_'8~zf_'10~zb_'
- 12~bd_'14~dl_'16~dr_'18~dm_}:/_`2
+ 12~bd_'14~dl_'16~dr_'18~dm_}:?`2
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -513,7 +501,7 @@
ratio_chain_ring:=1;
\(<30,!18,$90`1.5,90`15.5,
{2~si_'4~wf_'6~wb_'8~zf_'10~zb_'
- 12~bd_'14~dl_'16~dr_'18~dm_}:/_`2)
+ 12~bd_'14~dl_'16~dr_'18~dm_}:?`2)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -563,7 +551,7 @@
\end{mplibcode}
%-----------------------------------------------------------------------------
\subsection{Change bond length}
-\subsubsection{Chain length}
+\subsubsection{Chanege chain length}
\index{`}%
\begin{verbatim}
(!,!n)`length : change length of !,!n
@@ -579,6 +567,7 @@
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
+\subsubsection{Change multiple bond length}
\index{\#}%
\index{\#\#}%
\begin{verbatim}
@@ -596,22 +585,6 @@
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Ring length}
-\begin{verbatim}
-?n`length : change ring length
-
-?6, at 4,\,?6`1.2
-\end{verbatim}
-%-----------------------------------------
-\begin{mplibcode}
-beginfigm
- #(60mm,16mm) #@(2mm,2mm)
- sw_trimming:=1;
- sw_numbering:=Bond;
- \(?6, at 4,\,?6`1.2)
-endfigm
-\end{mplibcode}
-%-----------------------------------------------------------------------------
\subsection{Change atom}
\subsubsection{Insert atom}
\begin{verbatim}
@@ -628,7 +601,7 @@
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Addressed atom}
+\subsubsection{Change atom}
\index{:}%
\begin{verbatim}
2:O : change A2 C to O
@@ -651,16 +624,16 @@
\begin{verbatim}
| : divide brock
-?6, at 4,\,|,?6,2:O
+?6, at 4,!,|,?6,2:O
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
#(70mm,14mm) #@(3mm,1.5mm)
- @(0,.5)\(?6, at 4,\,|,?6,2:O)
+ @(0,.5)\(?6, at 4,!,|,?6,2:O)
sw_numbering:=Atom;
##(1,.88)
- @(1,.5)\(?6, at 4,\,|,?6,2:O)
+ @(1,.5)\(?6, at 4,!,|,?6,2:O)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -669,16 +642,16 @@
\begin{verbatim}
|| : reset brock adress
-?6, at 4,\,|,?6,||,2:N
+?6, at 4,!,|,?6,||,2:N
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
#(70mm,14mm) #@(3mm,1.5mm)
- @(0,.5)\(?6, at 4,\,|,?6,||,2:N)
+ @(0,.5)\(?6, at 4,!,|,?6,||,2:N)
sw_numbering:=Atom;
##(1,.88)
- @(1,.5)\(?6, at 4,\,|,?6,||,2:N)
+ @(1,.5)\(?6, at 4,!,|,?6,||,2:N)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -685,41 +658,44 @@
\subsubsection{Absolute address}
\index{\$}% $
\begin{verbatim}
-$2:N : change A$2 C to N **1<=n<=3095
+$2:n : change A$2 C to N
+**1<=n<=3095
-?6, at 4,\,|,?6,$2:N
+?6, at 4,!,|,?6,$2:N
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
#(70mm,14mm) #@(3mm,1.5mm)
- @(0,.5)\(?6, at 4,\,?6,$2:N)
+ @(0,.5)\(?6, at 4,!,?6,$2:N)
sw_numbering:=Atom;
##(1,.88)
- @(1,.5)\(?6, at 4,\,?6,$2:N)
+ @(1,.5)\(?6, at 4,!,?6,$2:N)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
\subsubsection{Relative address}
\begin{verbatim}
--2:N : change A(-2) C to N **-999<=n<=-1
+-2:n : change A(-2) C to N
+**-999<=n<=-1
-?6, at 4,\,?6,-2:N
+?6, at 4,!,?6,-2:N
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
#(70mm,14mm) #@(3mm,1.5mm)
- @(0,.5)\(?6, at 4,\,?6,-2:N)
+ @(0,.5)\(?6, at 4,!,?6,-2:N)
sw_numbering:=Atom;
##(1,.88)
- @(1,.5)\(?6, at 4,\,?6,-2:N)
+ @(1,.5)\(?6, at 4,!,?6,-2:N)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
\subsubsection{Charged atom}
\begin{verbatim}
-p_ : positive / n_ : negative
+p_ : positive
+n_ : negative
<-30,!2,N,??,p_,!2,S,n_^180,
!6,7:N,7:??,9:S,7:n_,9:n_^180
@@ -759,7 +735,7 @@
** fused ring size depend on
attached bond length
-?6, at 4,\,?6`1.2,5=?6,11=?6
+?6, at 4,!,?6`1.2,5=?6,11=?6
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -767,17 +743,17 @@
#(60mm,25mm) #@(2mm,2mm)
sw_trimming:=1;
sw_numbering:=Bond;
- \(?6, at 4,\,?6`1.2,5=?6,11=?6,
+ \(?6, at 4,!,?6`1.2,5=?6,11=?6,
{14:23}=bd_r,5'11=dt)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
\begin{verbatim}
-?6,3=?6[13] : fuse ?6[13] at B3
-?6[13]: 6 membered ring scaled 13/10
-** ?m[n] (5<=m<=6,11<=n<=15)
+?6,3=#1.3'?6 : fuse #1.3'?6 at B3
+#1.3'?6 : 6 membered ring scaled 1.3
+** #n'?m (5<=m<=6,1.1<=n<=1.5)
-?6,3=?6[13]
+?6,3=#1.3'?6
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -786,7 +762,7 @@
margin_top_bottom:=1.5mm;
sw_numbering:=Bond;
sw_trimming:=1;
- \(<30,?6,3=?6[13],3=dt,{7:11}=bd_r)
+ \(<30,?6,3=#1.3'?6,3=dt,{7:11}=bd_r)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -887,7 +863,6 @@
beginfigm
#(40mm,15mm);
sw_numbering:=Atom;
- numbering_end:=7;
ratio_chain_ring:=1;
\(<30,!6, at 4,?5)
endfigm
@@ -895,12 +870,29 @@
%-----------------------------------------------------------------------------
\subsection{Group}
\subsubsection{Insert group}
+\index{?}%
+\index{methyl}%
+\index{??}%
+\index{dimethyl}%
+\index{?O}%
+\index{carbonyl}%
+\index{?S}%
+\index{thioketone}%
+\index{?NH}%
+\index{imino}%
+\index{ethyl}%
+\index{propyl}%
+\index{isopropyl}%
+\index{tert-butyl}%
\index{/}%
\index{Ph}%
+\index{phenyl}%
\begin{verbatim}
-/ : group start single bond
-
-/_ : methyl
+? : methyl
+?? : dimethyl
+?O : carbonyl
+?S : thioketone
+?NH : imino
/! : ethyl
/!2 : propyl
/?! : isopropyl
@@ -907,23 +899,30 @@
/??! : tert-butyl
/Ph : phenyl
-<30,!,/_,!2,/!,!2,/!2,!4,/?!,
- !4,/??!,!2,/Ph^-60,!
+<30,!,?,!2,??,!2,?O,!2,?S,!2,
+ ?NH,!2,/!,!2,/!2,!2`1,/?!,!2`1,
+ /??!,!2`1,/#.6'Ph,!
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(75mm,18mm);
- \(<30,!,/_,!2,/!,!2,/!,!4,/?!,!4,/??!,!2,/#.8'Ph^-60,!)
+ #(70mm,20mm);
+ \(<30,!,?,!2,??,!2,?O,!2,?S,!2,?NH,!2,/!,!2,/!2,!2`1,
+ /?!,!2`1,/??!,!2`1,/#.6'Ph,!)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
\subsubsection{Insert modified group}
\index{//}%
+\index{double}%
\index{*/}%
+\index{wedge forward}%
\index{/*}%
+\index{hashed wedge}%
\index{*/*}%
+\index{wave}%
\index{**}%
+\index{direct}%
\begin{verbatim}
// : double (double middle)
*/ : wedge forward
@@ -931,13 +930,13 @@
*/* : wave
** : direct
-<30,!,//O,!2,*/H,!2,/*H,!2,*/*H,!2,**?3,!
+<30,!,//!,!2,*/H,!2,/*H,!2,*/*H,!2,**?3,!
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
#(70mm,14mm);
- \(<30,!`1,//O,!2`1,*/H,!2`1,/*H,!2`1,*/*H,!2`1,**?3,!`1)
+ \(<30,!`1,//!,!2`1,*/H,!2`1,/*H,!2`1,*/*H,!2`1,**?3,!`1)
++(defaultscale:=0.75;
label("//",A2-(0,0.45l));
label("*/",A4-(0,0.45l));
@@ -952,6 +951,10 @@
\index{\textasciitilde}% ~
\index{`}%
\index{\textless}%
+\index{change type}%
+\index{change angle}%
+\index{change length}%
+\index{change environment}%
\begin{verbatim}
~ : change type
^ : change angle
@@ -958,8 +961,8 @@
` : change length
> : change environment
-<-30,``1,!,
- /_`2^30,!2,/!2>lr,!2,/!2>rl,!)
+<-30,#1,!,
+ ?`2^30,!2,/!2>lr,!2,/!2>rl,!)
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -966,15 +969,22 @@
beginfigm
#(60mm,16mm);
sw_trimming:=1;
- \(<-30,#1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!)
+ \(<-30,#1,!2,?`2^30,!2,/!2>lr,!2,/!2>rl,!)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
\subsubsection{Add group}
+\index{?w}%
+\index{?z}%
+\index{?d}%
\begin{verbatim}
-<30,!17,2:/_,3:/!,4:/!2,7:/iPr,
- 8:/tBu,10^-15:/#.6'Ph,
- 11'12'*13:*/_,15'16'*17:/*_
+?w : ?~wf
+?z : ?~zf
+?d : ?~dm
+
+<30,!17,2:?,3:/!,4:/!2,7:/?!,
+ 8:/??!,10^-15:/#.6'Ph,
+ 11'12':?w,13'14:?z,15'16:?d
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -981,9 +991,8 @@
beginfigm
#(75mm,25mm) #@(2mm,2mm)
sw_numbering:=Atom;
- numbering_end:=17;
- \(<30,!17,2:/_,3:/!,4:/!2,7:/iPr,8:/tBu,10^-15:/#.6'Ph,
- 11'12'*13:*/_,15'16'*17:/*_)
+ \(<30,!17,2:?,3:/!,4:/!2,7:/?!,8:/??!,10^-15:/#.6'Ph,
+ 11'12:?w,13'14:?z,15'16:?d)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -991,7 +1000,7 @@
\begin{verbatim}
~,^,` : change type,angle,length
-<30,!6,{2~wf'4~zf'6^-30'8^$120}:/_
+<30,!6,{2~wf'4~zf'6^-30'8^$120}:?
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -998,8 +1007,8 @@
beginfigm
#(60mm,18mm) #@(2mm,2mm)
sw_trimming:=1;
- sw_numbering:=Atom; numbering_end:=9;
- \(<30,!8`1,{2~wf'4~zf'6^-30'8^$120}:/_)
+ sw_numbering:=Atom;
+ \(<30,!8`1,{2~wf'4~zf'6^-30'8^$120}:?)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -1007,7 +1016,7 @@
^,`,> : change angle,length,environment
-<-30,!7`1,3:/_`2^30,5:/!2>lr,7:/!2>rl
+<-30,!7`1,3:?`2^30,5:/!2>lr,7:/!2>rl
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
@@ -1015,8 +1024,7 @@
#(60mm,16mm);
sw_trimming:=1;
sw_numbering:=Atom;
- numbering_end:=8;
- \(<-30,!7`1,3:/_`2^30,5:/!2>lr,7:/!2>rl)
+ \(<-30,!7`1,3:?`2^30,5:/!2>lr,7:/!2>rl)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -1033,13 +1041,12 @@
?4,
{3^-90'3^-30'3^90}:/!3>hz,
-
{1^-60'1'1^60}:/!3>vt
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(50mm,25mm);
+ #(60mm,35mm);
sw_trimming:=1;
ratio_chain_ring:=1;
\(?4,{3^-90'3^-30'3^90}:/!3>hz,
@@ -1070,8 +1077,8 @@
\begin{mplibcode}
beginfigm
%%%%% EN:Left-right_right-left
- #(40mm,18mm);
- sw_trimming:=0;
+ #(50mm,24mm);
+% sw_trimming:=1;
\(<-30,!6,
{3^-30'3'3^30}:/!3>lr,
{5^-30'5'5^30}:/!3>rl)
@@ -1099,7 +1106,7 @@
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(40mm,20mm);
+ #(45mm,24mm);
sw_trimming:=1;
\(<30,!4,2:/!6>30,4:/!4>-45)
++(defaultscale:=0.5; labeloffset:=2bp;
@@ -1118,7 +1125,7 @@
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,20mm);
+ #(62mm,24mm);
\(<30,!6,6>90'-90'90'-90'90:/!5)
++(defaultscale:=0.5; labeloffset:=2bp;
label.lft(">{90'-90'90'-90'90}",A13);
@@ -1141,9 +1148,9 @@
\index{S?O}%
\index{S?O?O}%
\begin{verbatim}
-NH : N,/H~nl N? : N,/_
-N?2 : N,/! S?O : S,//O
-S?O?O : S,//O^35,//^-35
+NH : N,/H~nl N? : N,?
+N?2 : N,/! S?O : S,?O
+S?O?O : S,?O^35,//^-35
<-30,!2,NH,!2,N?,!2,N?2,S?O,!2,S?O?O,!
\end{verbatim}
@@ -1160,8 +1167,9 @@
\index{??}%
\index{??"!}%
\index{N?"!}%
+\index{dimethylamino}%
\begin{verbatim}
-?? : /_^35,/_-35 /?! : isopropyl
+?? : ?^35,?-35 /?! : isopropyl
/??! : tert-butyl /N?! : dimethylamino
<30,!11`1,2:??,4:/!,6:/?!,8:/??!,10:/N?!
@@ -1169,7 +1177,7 @@
%-----------------------------------------
\begin{mplibcode}
beginfigm
-#(60mm,10mm);
+#(60mm,12mm);
sw_trimming:=1;
\(<30,!11`1.2,2:??,4:/!,6:/?!,8:/??!,10:/N?!)
endfigm
@@ -1176,7 +1184,9 @@
\end{mplibcode}
%-----------------------------------------------------------------------------
\subsubsection{Define group,parts}
-\index{'}%
+\index{define group}%
+\index{define group with atoms}%
+\index{define parts}%
\index{`}%
\index{``}%
\begin{verbatim}
@@ -1193,7 +1203,7 @@
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,10mm);
+ #(60mm,14mm);
sw_trimming:=1;
iBuOH:=''(!?!,OH);
CF3:=``("{CF3}")(C,F,F,F);
@@ -1204,16 +1214,14 @@
\subsubsection{Concatenate group,parts}
\index{'}%
\begin{verbatim}
-a'b : {a,b} or ''(a,b)
-/!?!'OH : /''(!?!,OH)
+a'b : ''(a,b)
<30,!8,2'6:/!?!'OH
-or <30,!8,{2'6}:/''(!?!,OH)
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,12mm) #@(2mm,1mm)
+ #(60mm,14mm) #@(2mm,1mm)
sw_trimming:=1;
\(<30,!8,2'6:/!?!'OH)
endfigm
@@ -1226,14 +1234,14 @@
@$(x'y): Move l*(x,y) from origin(@1)
** l=bond length of ring
-<30,?6, at 3,!4,//O,!,O,n_^60,@$(6'1),H,p_^15
+<30,?6, at 3,!4,?O,!,O,n_^60,@$(6'1),H,p_^15
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
- #(70mm,13mm) #@(2mm,1mm)
+ #(70mm,15mm) #@(2mm,1mm)
sw_trimming:=1;
- \(<30,?6, at 3,\,!3,//O,!,O,n_^60,@$(6'1),H,p_^15)
+ \(<30,?6, at 3,!,!3,?O,!,O,n_^60,@$(6'1),H,p_^15)
++(drawdot A1 withpen pencircle scaled 3bp;
drawdot A12 withpen pencircle scaled 3bp;
pickup pencircle scaled 0.1bp;
@@ -1251,14 +1259,14 @@
\index{\-\-}%
\begin{verbatim}
6:10 : 6,7,8,9,10
-<30,!14,{2,6:10,14}:/_~bd_r`0.5
+<30,!14,{2,6:10,14}:?~bd_r`0.5
\end{verbatim}
%-----------------------------------------
\begin{mplibcode}
beginfigm
#(75mm,12mm) |<(8mm)
- sw_numbering:=Atom; numbering_end:=15;
- \(<30,!14,{2'6:10'14}:/_~bd_r`0.5)
+ sw_numbering:=Atom;
+ \(<30,!14,{2'6:10'14}:?~bd_r`0.5)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -1286,7 +1294,7 @@
\begin{verbatim}
beginfigm
%----------------
- atomfont:="cmr8";
+ atomfont:="phvro8g";
%----------------
\(<30,Ph,2'5:N,3:/NH2,4:/COOH)
endfigm
@@ -1295,7 +1303,7 @@
\begin{mplibcode}
beginfigm
#(50mm,18mm) |<(8mm)
- atomfont:="cmr8";
+ atomfont:="phvro8g";
\(<30,Ph,2'5:N,3:/NH2,4:/COOH)
endfigm
\end{mplibcode}
@@ -1563,7 +1571,7 @@
\subsubsection{Offset thickness of bond}
\index{offset\_thickness}%
\begin{verbatim}
-default: offset_thickness=0.2pt
+default: offset_thickness=0.25pt
\end{verbatim}
%---------------------------------------------
%%offset_thickness
@@ -1571,11 +1579,11 @@
beginfigm
#(60mm,12mm);
offset_thickness:=0.0pt; @(0.1,0.5)\(<30,Ph)
- offset_thickness:=0.2pt; @(0.55,0.5)\(<30,Ph)
+ offset_thickness:=0.25pt; @(0.55,0.5)\(<30,Ph)
offset_thickness:=0.5pt; @(1,0.5)\(<30,Ph)
**(defaultscale:=0.6; labeloffset:=1bp;
label.urt("0.0pt",(0,1bp));
- label.urt("0.2pt",(0.36w,1bp));
+ label.urt("0.25pt",(0.36w,1bp));
label.urt("0.5pt",(0.7w,1bp));
)
endfigm
@@ -1624,15 +1632,15 @@
\subsubsection{Offset of wedge width}
\index{offset\_wedge}%
\begin{verbatim}
-default: offset_wedge=0.4pt
+default: offset_wedge=0.4pt
\end{verbatim}
%---------------------------------------------
\begin{mplibcode}
beginfigm
#(60mm,12mm);
- offset_wedge:=0.0pt; @(0.1,0.5)\(<30,?6,5:*/_)
- offset_wedge:=0.4pt; @(0.55,0.5)\(<30,?6,5:*/_) %<<== default
- offset_wedge:=1.0pt; @(1, 0.5)\(<30,?6,5:*/_)
+ offset_wedge:=0.0pt; @(0.1,0.5)\(<30,?6,5:?w)
+ offset_wedge:=0.4pt; @(0.55,0.5)\(<30,?6,5:?w) %<<== default
+ offset_wedge:=1.0pt; @(1, 0.5)\(<30,?6,5:?w)
**(defaultscale:=0.6; labeloffset:=1bp;
label.urt("0.0pt",(0,1bp));
label.urt("0.4pt",(0.36w,1bp));
@@ -1646,7 +1654,7 @@
\index{\textbar\textless()}%
\begin{verbatim}
|<(n): abbreviated form of max_blength:=n;
-default: max_blength=10mm
+default: max_blength=10mm
\end{verbatim}
%---------------------------------------------
\begin{mplibcode}
@@ -1669,7 +1677,7 @@
\subsubsection{Thickness/bond length}
\index{ratio\_thickness\_bond}%
\begin{verbatim}
-default: ratio_thickness_bond=0.015
+default: ratio_thickness_bond=0.012
\end{verbatim}
%---------------------------------------------
\begin{mplibcode}
@@ -1676,7 +1684,7 @@
beginfigm
#(60mm,12mm);
ratio_thickness_bond:=0.005; @(0.1,0.5)\(<30,Ph)
- ratio_thickness_bond:=0.015; @(.55,0.5)\(<30,Ph) %<<== default
+ ratio_thickness_bond:=0.012; @(.55,0.5)\(<30,Ph) %<<== default
ratio_thickness_bond:=0.03; @(1, 0.5)\(<30,Ph)
**(defaultscale:=0.6; labeloffset:=1bp;
label.urt("0.005",(0,1bp));
@@ -1686,62 +1694,62 @@
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Char/bond thickness}
-\index{ratio\_char\_bond}%
+\subsubsection{Atom/bond length}
+\index{ratio\_atom\_bond}%
\begin{verbatim}
-default: ratio_char_bond=1.5
+default: ratio_atom_bond= 0.36
\end{verbatim}
%---------------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,12mm)
- ratio_char_bond:=1.0; @(0, 0.5)\(<30,?6,6:O,3:NH)
- ratio_char_bond:=1.5; @(.5,0.5)\(<30,?6,6:O,3:NH) %<<== default
- ratio_char_bond:=2.0; @( 1,0.5)\(<30,?6,6:O,3:NH)
+ #(60mm,12mm);
+ ratio_atom_bond:=0.25; @(0.1,0.5)\(<30,?6,3:O)
+ ratio_atom_bond:=0.33; @(.55,0.5)\(<30,?6,3:O) %<<== default
+ ratio_atom_bond:=0.45; @(1, 0.5)\(<30,?6,3:O)
**(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("1.0",(0,1bp));
- label.urt("1.5",(0.36w,1bp));
- label.urt("2.0",(0.7w,1bp));
+ label.urt("0.25",(0,1bp));
+ label.urt("0.33",(0.36w,1bp));
+ label.urt("0.45",(0.7w,1bp));
)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Bond gap/bond length}
-\index{ratio\_bondgap\_bond}%
+\subsubsection{Char thickness/Atom width}
+\index{ratio\_char\_atom}%
\begin{verbatim}
-default: ratio_bondgap_bond= 0.15
+default: ratio_char_atom=0.12
\end{verbatim}
%---------------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,12mm);
- ratio_bondgap_bond:=0.10; @(0.1,0.5)\(<30,Ph)
- ratio_bondgap_bond:=0.15; @(.55,0.5)\(<30,Ph) %<<== default
- ratio_bondgap_bond:=0.20; @(1 ,0.5)\(<30,Ph)
+ #(60mm,12mm)
+ ratio_char_atom:=0.1; @(0, 0.5)\(<30,?6,6:O,3:NH)
+ ratio_char_atom:=0.12; @(.5,0.5)\(<30,?6,6:O,3:NH) %<<== default
+ ratio_char_atom:=0.15; @( 1,0.5)\(<30,?6,6:O,3:NH)
**(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.10",(0,1bp));
- label.urt("0.15",(0.36w,1bp));
- label.urt("0.20",(0.7w,1bp));
+ label.urt("0.1", (0,1bp));
+ label.urt("0.12",(0.36w,1bp));
+ label.urt("0.15",(0.7w,1bp));
)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Atom/bond length}
-\index{ratio\_atom\_bond}%
+\subsubsection{Bond gap/bond length}
+\index{ratio\_bondgap\_bond}%
\begin{verbatim}
-default: ratio_atom_bond= 0.36
+default: ratio_bondgap_bond= 0.15
\end{verbatim}
%---------------------------------------------
\begin{mplibcode}
beginfigm
#(60mm,12mm);
- ratio_atom_bond:=0.25; @(0.1,0.5)\(<30,?6,3:O)
- ratio_atom_bond:=0.33; @(.55,0.5)\(<30,?6,3:O) %<<== default
- ratio_atom_bond:=0.45; @(1, 0.5)\(<30,?6,3:O)
+ ratio_bondgap_bond:=0.10; @(0.1,0.5)\(<30,Ph)
+ ratio_bondgap_bond:=0.15; @(.55,0.5)\(<30,Ph) %<<== default
+ ratio_bondgap_bond:=0.20; @(1 ,0.5)\(<30,Ph)
**(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.25",(0,1bp));
- label.urt("0.33",(0.36w,1bp));
- label.urt("0.45",(0.7w,1bp));
+ label.urt("0.10",(0,1bp));
+ label.urt("0.15",(0.36w,1bp));
+ label.urt("0.20",(0.7w,1bp));
)
endfigm
\end{mplibcode}
@@ -1749,15 +1757,15 @@
\subsubsection{Wedge/bond length}
\index{ratio\_wedge\_bond}%
\begin{verbatim}
-default: ratio_wedge_bond=0.12
+default: ratio_wedge_bond=0.12
\end{verbatim}
%------------------------------------------------------
\begin{mplibcode}
beginfigm
#(70mm,12mm);
- ratio_wedge_bond:=0.1; @(0.05,.5)\(?6,4:*/_)
- ratio_wedge_bond:=0.12; @(.55, .5)\(?6,4:*/_) %<<== default
- ratio_wedge_bond:=0.2; @(1 , .5)\(?6,4:*/_)
+ ratio_wedge_bond:=0.1; @(0.05,.5)\(?6,4:?w)
+ ratio_wedge_bond:=0.12; @(.55, .5)\(?6,4:?w) %<<== default
+ ratio_wedge_bond:=0.2; @(1 , .5)\(?6,4:?w)
**(defaultscale:=0.6; labeloffset:=1bp;
label.urt("0.10",(0,1bp));
label.urt("0.12",(0.36w,1bp));
@@ -1777,14 +1785,14 @@
beginfigm
'`("<30,!2`0.5,2:O")
#(70mm,12mm)
- sw_frame:=sw_frame+Atom;
+ sw_frame:=Atom;
ratio_atomgap_atom:=0.00; @(0, .5)\(scantokens(mc))
ratio_atomgap_atom:=0.050; @(.5,.5)\(scantokens(mc)) %<<== default
ratio_atomgap_atom:=0.12; @(1, .5)\(scantokens(mc))
- **(defaultscale:=0.75; labeloffset:=1bp;
- label.urt("0.00",(0.05w,1bp));
- label.urt("0.05",(0.45w,1bp));
- label.urt("0.12",(0.85w,1bp));
+ **(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.00",(0.05w,3bp));
+ label.urt("0.05",(0.45w,3bp));
+ label.urt("0.12",(0.85w,3bp));
)
endfigm
\end{mplibcode}
@@ -1817,7 +1825,7 @@
%------------------------------------------------------
\begin{mplibcode}
beginfigm
- '`("<30,!2,2:/*_`1.5")
+ '`("<30,!2,2:?z`1.5")
#(70mm,15mm)
ratio_hashgap_bond:=0.06; @(0.08,.5)\(scantokens(mc))
ratio_hashgap_bond:=0.12; @( .55,.5)\(scantokens(mc)) %<<== default
@@ -1834,53 +1842,46 @@
%-----------------------------------------------------------------------------
\subsection{Drawing mode}
%-----------------------------------------------------------------------------
-\subsubsection{Numbering atom}
+\subsubsection{Numbering atom,bond}
\index{sw\_numbering}%
\index{Atom}%
-\index{numbering\_start}%
-\index{numbering\_end}%
\begin{verbatim}
-sw_numbering=Atom
-numbering_start:=3;
-numbering_end:=8;
-default: sw_numbering=0
-
sw_numbering:=Atom;
-\(<-30,!9)
\end{verbatim}
%------------------------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,10mm);
+ #(60mm,7mm);
ratio_chain_ring:=1;
- numbering_start:=3; numbering_end:=8;
sw_numbering:=Atom; \(<-30,!9)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Numbering bond}
-\index{numbering\_start}%
-\index{numbering\_end}%
\index{Bond}%
\begin{verbatim}
-sw_numbering=Bond
-numbering_start:=3;
-numbering_end:=8;
-default: sw_numbering=0
-
sw_numbering:=Bond;
-\(<-30,!9)
\end{verbatim}
%------------------------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,10mm);
+ #(60mm,7mm);
ratio_chain_ring:=1;
- numbering_start:=3; numbering_end:=8;
sw_numbering:=Bond; \(<-30,!9)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
+\begin{verbatim}
+sw_numbering:=Atom+Bond;
+\end{verbatim}
+%------------------------------------------------------
+\begin{mplibcode}
+beginfigm
+ #(60mm,7mm);
+ ratio_chain_ring:=1;
+ sw_numbering:=Atom+Bond; \(<-30,!9)
+endfigm
+\end{mplibcode}
+%-----------------------------------------------------------------------------
\subsubsection{Trimming mode}
\index{sw\_trimming}%
\begin{verbatim}
@@ -1891,7 +1892,7 @@
%------------------------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,20mm) ##(1,.7)
+ #(60mm,15mm) ##(1,.7)
sw_frame:=Bothside+Mol;
@(.2,.3)\(Ph)
@(.8,.7)\(Ph)
@@ -1905,7 +1906,7 @@
%------------------------------------------------------
\begin{mplibcode}
beginfigm
- #(60mm,20mm) ##(1,.7)
+ #(60mm,15mm) ##(1,.7)
sw_frame:=Bothside+Mol;
sw_trimming:=1;
@(.2,.3)\(Ph)
@@ -1931,15 +1932,15 @@
#(60mm,15mm)
@(0, .5)\(<30,Ph,1:/COOH,3:/NH2)
sw_expand:=1;
- @(1, .5)\(<30,Ph,1:/''(//O^-60,/OH^60),3:/''(N,/H^60,/H^-60))
+ @(1, .5)\(<30,Ph,1:/''(?O^-60,/OH^60),3:/''(N,/H^60,/H^-60))
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Abbreviate group}
+\subsubsection{Omit group}
\index{Group}%
\index{sw\_abbreviate}%
\begin{verbatim}
-** default: sw_abbreviate=Group
+** default: sw_omit=Group
\end{verbatim}
%------------------------------------------------------
\begin{mplibcode}
@@ -1947,16 +1948,16 @@
'`("<30,Ph,4:/Cl,3:/F")
#(60mm,12mm)
@(.15, .5)\(scantokens(mc))
- sw_abbreviate:=Group;
+ sw_omit:=Group;
@(.85, .5)\(scantokens(mc))
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
-\subsubsection{Abbreviate bond type}
+\subsubsection{Omit bond type}
\index{Bond}%
\index{sw\_abbreviate}%
\begin{verbatim}
-** default: sw_abbreviate=Bond
+** default: sw_omit=Bond
\end{verbatim}
%------------------------------------------------------
\begin{mplibcode}
@@ -1964,7 +1965,7 @@
'`("<30,Ph,4:/Cl,3:/F")
#(60mm,12mm)
@(.15, .5)\(scantokens(mc))
- sw_abbreviate:=Bond;
+ sw_omit:=Bond;
@(.85, .5)\(scantokens(mc))
endfigm
\end{mplibcode}
@@ -2045,7 +2046,7 @@
\begin{mplibcode}
beginfigm
#(60mm,10mm);
- sw_frame:=sw_frame+Atom;
+ sw_frame:=Atom;
\(<30,COOH,!,COOH)
endfigm
\end{mplibcode}
@@ -2064,7 +2065,7 @@
%--------------------------
\(Ph)
endfigm
-beginfigm
+beginfigm
\(Ph)
endfigm
\end{verbatim}
@@ -2117,7 +2118,7 @@
ratio_thickness_bond:=save_ratio;
\end{mplibcode}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\section{Command}
+\section{Command of mcf2graph}
%-----------------------------------------------------------------------------
\subsection{drawm [ \textbackslash{ }]}
\index{drawm}%
@@ -2155,10 +2156,21 @@
'`(): abbreviated form of readm()
(example)
-'`("<30,Ph,1'2'6:/O!,-4'-5=?7, ",
- " -1'-4'-6=dl,-2://O,-3:/O!, ",
- " @9,\,NH,!,//O,! ")
+'`("<30,Ph,1'2'6:/O!,-4'-5=?7, ",
+ " -1'-4'-6=dl,-2:?O,-3:/O!, ",
+ " @9,!,NH,!,?O,! ")
+\\
\end{verbatim}
+
+\begin{mplibcode}
+beginfigm
+#(40mm,20mm);
+'`("<30,Ph,1'2'6:/O!,-4'-5=?7, ",
+ " -1'-4'-6=dl,-2:?O,-3:/O!, ",
+ " @9,!,NH,!,?O,! ")
+\\
+endfigm
+\end{mplibcode}
%-----------------------------------------------------------------------------
\subsection{checkm [ \textbackslash*{ }]}
\index{checkm()}%
@@ -2211,10 +2223,11 @@
getm("name"): "name"=string
-beginfigm
- $("Adenine") % get data EN="Adenine"
- \\ % put figure
-endfigm
+(example)
+ beginfigm
+ $("Adenine")
+ \\
+ endfigm
\end{verbatim}
%-------------------------------------------------------------------------------
\subsection{putm [ \textbackslash\textbackslash{ }]}
@@ -2226,7 +2239,8 @@
if op_row>=1: scantokens(op) fi
if mc_row>=1:
- if checkm(mc)=0: drawm(scantokens(mc))
+ if checkm(mc)=0:
+ drawm(scantokens(mc))
fi
fi
if ad_row>=1: add(scantokens(ad)) fi
@@ -2523,22 +2537,20 @@
\subsubsection{Local ext setting}
\index{\_}%
\begin{verbatim}
-_s : abbreviated form of EN:=s;
-
beginfigm
- _"?3"@(0.5,1)\(<30,?3)
+ EN:="?3";@(0.5,1)\(<30,?3)
endfigm
beginfigm
- _"?4"@(0.5,1)\(?4)
+ EN:="?4";@(0.5,1)\(?4)
%-------------------------------
**(label.top(EN,(0.5w,0));)
%-------------------------------
endfigm
beginfigm
- _"?5"@(0.5,1)\(?5)
+ EN:="?5";@(0.5,1)\(?5)
endfigm
beginfigm
- _"?6"@(0.5,1)\(?6)
+ EN:="?6";@(0.5,1)\(?6)
endfigm
\end{verbatim}
%----------------------------------------------------
@@ -2545,19 +2557,19 @@
\quad
\begin{mplibcode}
beginfigm
- _"?3"#(12mm,15mm)@(0.5,1)\(<30,?3)
+ EN:="?3";#(12mm,15mm)@(0.5,1)\(<30,?3)
endfigm
beginfigm
- _"?4"#(12mm,15mm)@(0.5,1)\(?4)
+ EN:="?4";#(12mm,15mm)@(0.5,1)\(?4)
%-------------------------------
**(label.top(EN,(0.5w,0));)
%-------------------------------
endfigm
beginfigm
- _"?5"#(12mm,15mm)@(0.5,1)\(?5)
+ EN:="?5";#(12mm,15mm)@(0.5,1)\(?5)
endfigm
beginfigm
- _"?6"#(12mm,15mm)@(0.5,1)\(?6)
+ EN:="?6";#(12mm,15mm)@(0.5,1)\(?6)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -2567,22 +2579,22 @@
ext_clear: reset global ext()
beginfigm
- _"?3"@(0.5,1)\(<30,?3)
+ EN:="?3";@(0.5,1)\(<30,?3)
endfigm
%-------------------------------
ext(label.top(EN,(0.5w,0));)
%-------------------------------
beginfigm
- _"?4"@(0.5,1)\(?4)
+ EN:="?4";@(0.5,1)\(?4)
endfigm
beginfigm
- _"?5"@(0.5,1)\(?5)
+ EN:="?5";@(0.5,1)\(?5)
endfigm
%---------
ext_clear;
%---------
beginfigm
- _"?6"@(0.5,1)\(?6)
+ EN:="?6";@(0.5,1)\(?6)
endfigm
\end{verbatim}
%-------------------------------------
@@ -2589,7 +2601,7 @@
\quad
\begin{mplibcode}
beginfigm
- _"?3"#(12mm,15mm)
+ EN:="?3";#(12mm,15mm)
@(0.5,1)\(<30,?3)
endfigm
%-------------------------------
@@ -2596,11 +2608,11 @@
ext(label.top(EN,(0.5w,0));)
%-------------------------------
beginfigm
- _"?4"#(12mm,15mm)
+ EN:="?4";#(12mm,15mm)
@(0.5,1)\(?4)
endfigm
beginfigm
- _"?5"#(12mm,15mm)
+ EN:="?5";#(12mm,15mm)
@(0.5,1)\(?5)
endfigm
%---------
@@ -2607,7 +2619,7 @@
ext_clear;
%---------
beginfigm
- _"?6"#(12mm,15mm)
+ EN:="?6";#(12mm,15mm)
@(0.5,1)\(?6)
endfigm
\end{mplibcode}
@@ -2622,7 +2634,7 @@
\begin{verbatim}
beginfigm
#(50mm,15mm)
- \(<30,Ph,3=?5, at 8,\,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH)
+ \(<30,Ph,3=?5, at 8,!,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH)
endfigm
\end{verbatim}
%-------------------------------------------
@@ -2630,7 +2642,7 @@
loadm("EN<>*");
beginfigm
#(50mm,15mm)
- \(<30,Ph,3=?5, at 8,\,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH)
+ \(<30,Ph,3=?5, at 8,!,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH)
endfigm
\end{mplibcode}
%-----------------------------------------------------------------------------
@@ -2641,7 +2653,7 @@
beginfigm
'`(
"<30,Ph,1'2'6:/O!,-4'-5=?7, ",
- " -1'-4'-6=dl,-2://O,-3:/O!, ",
+ " -1'-4'-6=dl,-2:?O,-3:/O!, ",
" 9:/NH!'?O! ")
#(40mm,20mm) \\
endfigm
@@ -2652,7 +2664,7 @@
beginfigm
'`(
"<30,Ph,1'2'6:/O!,-4'-5=?7, ",
- " -1'-4'-6=dl,-2://O,-3:/O!, ",
+ " -1'-4'-6=dl,-2:?O,-3:/O!, ",
" 9:/NH!'?O! ")
#(40mm,20mm) \\
endfigm
@@ -2669,13 +2681,11 @@
beginfigm
%"EN:Maltose","MW:342.3",
'`(
- %----------------------------------------------------
- "#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
- "#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH, ",
- "@4,$310~arc_lb`1,O,$50~arc_br`1,<$0, ",
- "|,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
- "#.5,{2^$90'3^$270'4^$270}:/OH,6^$90:/!OH ")
- %----------------------------------------------------
+ %--------------------------------------------------------
+ "hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##,",
+ "@4,$310~arc_lb`1,O,$50~arc_br`1,<$0, ",
+ "|,hexose_hp,#.5,{2^$90'3^$270'4^$270}:/OH,6^$90:/!OH ")
+ %--------------------------------------------------------
#(50mm,20mm) \\
endfigm
\end{verbatim}
@@ -2684,13 +2694,11 @@
beginfigm
%"EN:Maltose","MW:342.3",
'`(
- %-------------------------------------------------------
- "#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
- "#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH, ",
- "@4,$310~arc_lb`1,O,$50~arc_br`1,<$0, ",
- "|,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
- "#.5,{2^$90'3^$270'4^$270}:/OH,6^$90:/!OH ")
- %-------------------------------------------------------
+ %--------------------------------------------------------
+ "hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##,",
+ "@4,$310~arc_lb`1,O,$50~arc_br`1,<$0, ",
+ "|,hexose_hp,#.5,{2^$90'3^$270'4^$270}:/OH,6^$90:/!OH ")
+ %--------------------------------------------------------
#(50mm,20mm) \\
endfigm
\end{mplibcode}
@@ -2699,16 +2707,16 @@
\paragraph{(Erythromycin)}
\begin{verbatim}
beginfigm
- _"Erythromycin" MW:="733.93";
+ EN:=Erythromycin"; MW:="733.93";
#(60mm,30mm) @(1,0.5)
'`(
%-----------------------------------------------------------------------
- "<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ",
- " 14:O,13:/*!,1'9://O, ",
- " {*2'4'6^-35'8'*10'12^35}:/*_, ",
- " {6^35'11'12^-35}:*/OH, ",
- " @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:/_,4:/*OH,3^-35:/*O!,##, ",
- " @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ")
+ "<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ",
+ " 14:O,13:/*!,1'9:?O, ",
+ " {*2'4'6^-35'8'*10'12^35}:?z, ",
+ " {6^35'11'12^-35}:*/OH, ",
+ " @$3,!z,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:?,4:/*OH,3^-35:/*O!,##,",
+ " @$5,!z^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:?z,2:*/OH,3:/*N?! ")
%-----------------------------------------------------------------------
\\
**(defaultscale:=0.8;
@@ -2720,19 +2728,18 @@
endfigm;
\end{verbatim}
%----------------------------------------------------------------------------
-%%%% EN:Erythromycin MW:733.93
\begin{mplibcode}
beginfigm
- _"Erythromycin" MW:="733.93";
+ EN:="Erythromycin"; MW:="733.93";
#(60mm,30mm) @(1,0.5)
'`(
%-----------------------------------------------------------------------
- "<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ",
- " 14:O,13:/*!,1'9://O, ",
- " {*2'4'6^-35'8'*10'12^35}:/*_, ",
- " {6^35'11'12^-35}:*/OH, ",
- " @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:/_,4:/*OH,3^-35:/*O!,##, ",
- " @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ")
+ "<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ",
+ " 14:O,13:/*!,1'9:?O, ",
+ " {*2'4'6^-35'8'*10'12^35}:?z, ",
+ " {6^35'11'12^-35}:*/OH, ",
+ " @$3,!z,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:?,4:/*OH,3^-35:/*O!,##,",
+ " @$5,30~zf`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:?z,2:*/OH,3:/*N?! ")
%-----------------------------------------------------------------------
\\
**(defaultscale:=0.8;
@@ -2751,16 +2758,16 @@
'`(
%------------------------------------------------------------------
"?6,5=dl, at 3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ",
- " 4:??,6:/_,{3^-60'15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ",
- " @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ",
- " @7,\*,O,-45,//O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O! ")
+ " 4:??,6:?,{3^-60'15}:*/OH,8:/*H^-60,9:?w^60,10:?O, ",
+ " @1,!,O,!,?O,!,*/OH,!,/Ph,60~wf,NH,-60,?O,60,Ph, ",
+ " @7,!z,O,-45,?O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O! ")
%------------------------------------------------------------------
#(140mm,30mm)
if \*(mc)=0:
@(0,0.5)\(scantokens(mc))
- sw_numbering:=Atom;
+ sw_numbering:=Atom+All;
@(0.6,0.5)\(scantokens(mc))
- sw_numbering:=Bond;
+ sw_numbering:=Bond+All;
@(1,0.5)\(scantokens(mc))
fi
endfigm
@@ -2772,14 +2779,14 @@
'`(
%-------------------------------------------------------------------
"?6,5=dl, at 3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ",
- " 4:??,6:/_,{3^-60'15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ",
- " @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ",
- " @7,\*,O,-45,//O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O! ")
+ " 4:??,6:?,{3^-60'15}:*/OH,8:/*H^-60,9:?w^60,10:?O, ",
+ " @1,!,O,!,?O,!,*/OH,!,/Ph,60~wf,NH,-60,?O,60,Ph, ",
+ " @7,!z,O,-45,?O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O! ")
%-------------------------------------------------------------------
#(160mm,40mm)
if \*(mc)=0: @(0, 0.5)\(scantokens(mc))
- sw_numbering:=Atom; @(0.5,0.5)\(scantokens(mc))
- sw_numbering:=Bond; @(1, 0.5)\(scantokens(mc))
+ sw_numbering:=Atom+All; @(0.5,0.5)\(scantokens(mc))
+ sw_numbering:=Bond+All; @(1, 0.5)\(scantokens(mc))
fi
endfigm
\end{mplibcode}
@@ -2814,7 +2821,7 @@
row[1][1]="CAT:biological;EN:Luteolin;MW:286.24;EXA:-"
row[1][2]=":"
-row[1][3]="<30,Ph,3=?6,9=dl,10:O,7://O, at 9,\,Ph,2'6'14'15:/OH"
+row[1][3]="<30,Ph,3=?6,9=dl,10:O,7:?O, at 9,!,Ph,2'6'14'15:/OH"
row[1][4]=";"
row[2][1]="CAT:biological;EN:Lycorine;MW:287.315;EXA:1"
row[2][2]=":"
@@ -2828,7 +2835,7 @@
row[3][5]=";"
row[4][1]="CAT:biological;EN:Piperine;MW:285.343;EXA:1"
row[4][2]=":"
-row[4][3]="<30,Ph,-1=?5,-1'-3:O, at 4,\,!d,!,!d,!,//O,!,?6,-6:N"
+row[4][3]="<30,Ph,-1=?5,-1'-3:O, at 4,!,!d,!,!d,!,?O,!,?6,-6:N"
row[4][4]=";"
\end{verbatim}
%------------------------------------------------------------------------------
@@ -2839,7 +2846,7 @@
row[1][1]="%------------------------------------------------------------------"
row[1][2]="CAT:biological;EN:Luteolin;MW:286.24;EXA:-"
row[1][3]=":"
-row[1][4]="<30,Ph,3=?6,9=dl,10:O,7://O, at 9,\,Ph,2'6'14'15:/OH"
+row[1][4]="<30,Ph,3=?6,9=dl,10:O,7:?O, at 9,!,Ph,2'6'14'15:/OH"
row[1][5]=";"
** default sw_comment=0
@@ -2861,7 +2868,7 @@
\begin{verbatim}
beginfigm
$("Chlorophyll a")
- sw_output:=Fig+Calc+Mcode;
+ sw_output:=Fig+Mcode;
#(80mm,30mm)
\(scantokens(mc))
VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}");
@@ -2875,7 +2882,7 @@
\begin{mplibcode}
beginfigm
$("Chlorophyll a")
- sw_output:=Fig+Calc+Mcode;
+ sw_output:=Fig+Mcode;
#(80mm,30mm)
\(scantokens(mc))
VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}");
@@ -2890,9 +2897,9 @@
\begin{verbatim}
beginfigm
$("Okadaic acid")
- '`(",38:*/_,65=red") %%%% add methyl group (color red) %%%%
- sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%%
- _"Dinophysistoxin-1" #(90mm,20mm)
+ '`(",38:?w,65=red") %%%% add methyl group (color red) %%%%
+ sw_output:=Fig+Mcode; %%%% output temp-mc.aux %%%%
+ EN:="Dinophysistoxin-1"; #(90mm,20mm)
MW:="819";
if \*(mc)=0: \(scantokens(mc))
VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}");
@@ -2907,10 +2914,10 @@
\begin{mplibcode}
beginfigm
$("Okadaic acid")
- '`(",38:*/_,65=red") %%%% add methyl group (color red) %%%%
- sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%%
+ '`(",38:?w,65=red") %%%% add methyl group (color red) %%%%
+ sw_output:=Fig+Mcode; %%%% output temp-mc.aux %%%%
MW:="819";
- _"Dinophysistoxin-1" #(90mm,20mm);
+ EN:="Dinophysistoxin-1"; #(90mm,20mm);
if \*(mc)=0: \(scantokens(mc))
VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}");
VerbatimTeX("\gdef\mw{"&mw&"}\gdef\fm{"&fm&"}");
@@ -2930,7 +2937,7 @@
\begin{mplibcode}
beginfigm
$("Maitotoxin") #(150mm,80mm) #@(3mm,3mm)
- sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%%
+ sw_output:=Fig+Mcode; %%%% output temp-mc.aux %%%%
sw_frame:=Outside;
if \*(mc)=0: \(scantokens(mc))
VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}");
@@ -2946,7 +2953,7 @@
\begin{mplibcode}
beginfigm
$("Maitotoxin") #(150mm,80mm) #@(3mm,3mm)
- sw_output:=Fig+Calc+Mcode;
+ sw_output:=Fig+Mcode;
sw_frame:=Outside; %% mc_length:=40;
if \*(mc)=0: \(scantokens(mc))
VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}");
@@ -2963,18 +2970,18 @@
\noindent%
\begin{mplibcode}
beginfigm
-#(160mm,75mm) |<(5mm)
+#(160mm,75mm) |<(4mm)
%--------------------------------------------------------------------------------
-COOH:=''(//O,!,OH);
-HOCO:=''(OH,!,//O,);
+COOH:=''(?O,!,OH);
+HOCO:=''(OH,!,?O,);
S_CoA:=`("{S-CoA}");
-@(0.33, 1)\(<30,HOCO,!,//O,!2,COOH) % Oxaloacetate
-@(0.66, 1)\(<30,HOCO,!4,COOH, at -4`1,\,COOH,4:/OH^-165) % Citrate
-@(1, 1)\(<30,HOCO,!2,!~dr,!,COOH, at -4`1,\,COOH) % cis-Aconitate
-@(1, 0.58)\(<30,HOCO,!4,COOH, at -4,\`1,COOH,5:/OH) % Isocitrate
-@(1, 0.05)\(<30,HOCO,!3,//O,!,COOH, at -4,\`1,COOH) % Oxalosuccinate
-@(0.66,0.05)\(<30,HOCO,!3,//O,!,COOH) % alfa-Ketoglutarate
-@(0.33,0.05)\(<30,HOCO,!3,//O,!,S_CoA) % Succinyl-CoA
+@(0.33, 1)\(<30,HOCO,!,?O,!2,COOH) % Oxaloacetate
+@(0.66, 1)\(<30,HOCO,!4,COOH, at -4`1,!,COOH,4:/OH^-165) % Citrate
+@(1, 1)\(<30,HOCO,!2,!~dr,!,COOH, at -4`1,!,COOH) % cis-Aconitate
+@(1, 0.58)\(<30,HOCO,!4,COOH, at -4,!`1,COOH,5:/OH) % Isocitrate
+@(1, 0.05)\(<30,HOCO,!3,?O,!,COOH, at -4,!`1,COOH) % Oxalosuccinate
+@(0.66,0.05)\(<30,HOCO,!3,?O,!,COOH) % alfa-Ketoglutarate
+@(0.33,0.05)\(<30,HOCO,!3,?O,!,S_CoA) % Succinyl-CoA
@(0, 0.05)\(<30,HOCO,!3,COOH) % Succinate
@(0, 0.55)\(<30,HOCO,!,!~dr,!,COOH) % Fumarate
@(0, 1)\(<30,HOCO,!3,COOH,3:/OH) % L-Malate
@@ -3015,7 +3022,7 @@
ext_setup;
r_arrow(10mm)( 0)(p1+ ( 1.1w1, 0.3h1))("Acetyl-CoA",1.5)(" CoA-SH",1);
r_arrow(10mm)( 0)(p2+ ( 1.1w2, 0.4h2))("",0)("H2O",1);
-r_arrow( 8mm)(270)(p3+ ( 0.5w3,-0.4h3))("H2O",1)("",0);
+r_arrow( 8mm)(270)(p3+ ( 0.5w3,-0.6h3))("H2O",1)("",0);
r_arrow( 8mm)(270)(p4+ ( 0.5w4,-0.4h4))("NAD+",1)("NADH2+",1);
r_arrow(10mm)(180)(p5+ (-0.1w5, 0.4h5))("",0)("CO2",1);
r_arrow(10mm)(180)(p6+ (-0.1w6, 0.5h6))("NAD+,CoA-SH",1.7)("NADH2+,CO2",1);
@@ -3031,17 +3038,17 @@
%------------------------------------------------------------------------
\begin{verbatim}
beginfigm
-#(160mm,75mm) |<(5mm)
-COOH:=''(//O,!,OH); % define COOH
-HOCO:=''(OH,!,//O,); % define HOCO
+#(160mm,75mm) |<(4mm)
+COOH:=''(?O,!,OH); % define COOH
+HOCO:=''(OH,!,?O,); % define HOCO
S_CoA:=`("{S-CoA}"); % define S_CoA
-@(0.33, 1)\(<30,HOCO,!,//O,!2,COOH) % Oxaloacetate
-@(0.66, 1)\(<30,HOCO,!4,COOH, at -4`1,\,COOH,4:/OH^-165) % Citrate
-@(1, 1)\(<30,HOCO,!2,!~dr,!,COOH, at -4`1,\,COOH) % cis-Aconitate
-@(1, 0.58)\(<30,HOCO,!4,COOH, at -4,\`1,COOH,5:/OH) % Isocitrate
-@(1, 0.05)\(<30,HOCO,!3,//O,!,COOH, at -4,\`1,COOH) % Oxalosuccinate
-@(0.66,0.05)\(<30,HOCO,!3,//O,!,COOH) % alfa-Ketoglutarate
-@(0.33,0.05)\(<30,HOCO,!3,//O,!,S_CoA) % Succinyl-CoA
+@(0.33, 1)\(<30,HOCO,!,?O,!2,COOH) % Oxaloacetate
+@(0.66, 1)\(<30,HOCO,!4,COOH, at -4`1,!,COOH,4:/OH^-165) % Citrate
+@(1, 1)\(<30,HOCO,!2,!~dr,!,COOH, at -4`1,!,COOH) % cis-Aconitate
+@(1, 0.58)\(<30,HOCO,!4,COOH, at -4,!`1,COOH,5:/OH) % Isocitrate
+@(1, 0.05)\(<30,HOCO,!3,?O,!,COOH, at -4,!`1,COOH) % Oxalosuccinate
+@(0.66,0.05)\(<30,HOCO,!3,?O,!,COOH) % alfa-Ketoglutarate
+@(0.33,0.05)\(<30,HOCO,!3,?O,!,S_CoA) % Succinyl-CoA
@(0, 0.05)\(<30,HOCO,!3,COOH) % Succinate
@(0, 0.55)\(<30,HOCO,!,!~dr,!,COOH) % Fumarate
@(0, 1)\(<30,HOCO,!3,COOH,3:/OH) % L-Malate
@@ -3058,7 +3065,7 @@
ext_setup;
r_arrow(10mm)( 0)(p1+ ( 1.1w1, 0.3h1))("Acetyl-CoA",1.5)(" CoA-SH",1);
r_arrow(10mm)( 0)(p2+ ( 1.1w2, 0.4h2))("",0)("H2O",1);
- r_arrow( 8mm)(270)(p3+ ( 0.5w3,-0.4h3))("H2O",1)("",0);
+ r_arrow( 8mm)(270)(p3+ ( 0.5w3,-0.6h3))("H2O",1)("",0);
r_arrow( 8mm)(270)(p4+ ( 0.5w4,-0.4h4))("NAD+",1)("NADH2+",1);
r_arrow(10mm)(180)(p5+ (-0.1w5, 0.4h5))("",0)("CO_2_",1);
r_arrow(10mm)(180)(p6+ (-0.1w6, 0.5h6))("NAD+,CoA-SH",1.7)("NADH2+,CO2",1);
@@ -3085,7 +3092,6 @@
%------------------------------------------------------------------------------
input mcf2graph; > input main macro
%------------------------------------------------------------------------------
-sw_output:=Info; % aux(information) file output on > global setting
%%%% sw_output:=Report; > report output
%%%% sw_output:=MOL2000; > MOL file output
#(60mm,40mm); % (figure width,figure height) >
@@ -3095,8 +3101,8 @@
beginfigm
% EN:Ampicillin MW:349.405
\(<45,?4,-3=?5,2:N,7:S, > immediately compile
- 3^45:/*H,1://O^15,5:/*COOH^-18,6:??, >
- @4,*\^15,NH,!,//O,!,/*NH2,!,Ph) >
+ 3^45:/*H,1:?O^15,5:/*COOH^-18,6:??, >
+ @4,!w^15,NH,!,?O,!,/*NH2,!,Ph) >
endfigm >
%------------------------------------------------------------------------------
beginfigm
@@ -3104,8 +3110,8 @@
'`( > read Mcode
"<30,?6,-4'-2=?6,-4=?5,7=dl, ", > mc1
"10:/*H^180,11:/*H^-60,17:/*H^-54, ", > mc2
- "4'12:*/_^60, ", > mc3
- "@-1,18,/*_,-60,!3,?! ") > mc4
+ "4'12:?w^60, ", > mc3
+ "@-1,18,?z,-60,!3,?! ") > mc4
\\ > put figure
endfigm >
%------------------------------------------------------------------------------
@@ -3168,22 +3174,22 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Guanine;MW:151.13;EXA:1
:
-<30,?6,3=?5,1'3'9=dl,2'9:N,6'7:NH,5://O,1:/NH2
+<30,?6,3=?5,1'3'9=dl,2'9:N,6'7:NH,5:?O,1:/NH2
;
%------------------------------------------------------------------------------
CAT:biological;EN:Cytosine;MW:111.10;EXA:1
:
-<30,?6,4'6=dl,4:N,3://O,2:NH,5:/NH2
+<30,?6,4'6=dl,4:N,3:?O,2:NH,5:/NH2
;
%------------------------------------------------------------------------------
CAT:biological;EN:Thymine;MW:126.11;EXA:1
:
-<30,?6,3=dl,2'6:NH,1'5://O,4:/_
+<30,?6,3=dl,2'6:NH,1'5:?O,4:?
;
%------------------------------------------------------------------------------
CAT:biological;EN:Uracil;MW:112.09;EXA:1
:
-<30,?6,6=dl,3'5://O,2'4:NH
+<30,?6,6=dl,3'5:?O,2'4:NH
;
%== Amino acid ================================================================
CAT:biological;EN:Glycine;MW:75.07;EXA:-
@@ -3203,7 +3209,7 @@
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
- >mpost -s ahlength=3 FILENAME (sw_output=Info+Mcode)
+ >mpost -s ahlength=3 FILENAME (sw_output=Fig Expand mode)
\end{verbatim}
\paragraph{(Output mcf file)}
\begin{verbatim}
@@ -3213,17 +3219,6 @@
<30,?6,3=?5,1'3'5'9=dl,2'6'9:N,5:/NH2,7:NH
\end{verbatim}
-\paragraph{(Output library file)}
-\begin{verbatim}
-sw_output=Info+Mcode %% file name = 'jobname-lib.aux'
-
-(result)
-CAT:biological;EN:Adenine;MW:135.13;EXA:1
-:
-<30,?6,3=?5,1'3'5'9=dl,2'6'9:N,5:/NH2,7:NH
-;
-
-\end{verbatim}
%------------------------------------------------------------------------
\paragraph{(LuaLaTeX example)}
%-----------------------------------------------------------------------
@@ -3244,10 +3239,10 @@
(result)
file name = 'temp-mc.aux'
-<30,?6, at 4,?6, at -4,\,!3,<-12,?5, at -3,<-12,?6,-3=?6, at -3,*\,!3,
- ?6, at -4,?6, at 6,\,!,/*_^-40,*/OH^20,!,//O,!1,OH,
+<30,?6, at 4,?6, at -4,!,!3,<-12,?5, at -3,<-12,?6,-3=?6, at -3,!w,!3,
+ ?6, at -4,?6, at 6,!,!,?z^-40,*/OH^20,!,?O,!1,OH,
3=wb,11=dl,15=dr,17'19=wf,38=wb,5'7'16'24'25'33'42:O,
- 32:*/H^60,10:/_,12'31:*/_,27://_,37:/*_,28:/OH,3'29:/*OH
+ 32:*/H^60,10:?,12'31:?w,27:?d,37:?z,28:/OH,3'29:/*OH
\end{verbatim}
%------------------------------------------------------------------------
\newpage
@@ -3266,49 +3261,47 @@
\paragraph{(Output)}
\begin{verbatim}
===========================================================================
- No[5],Name<Cytosine>,Category<biological>,File<main_lib.mcf>
+ No[148],Name<Phenol>,Category<synthetic>,File<main_lib.mcf>
---------------------------------------------------------------------------
-<30,?6,4'6=db,4:N,3://O,2:NH,5:/NH2
+ Row[1],Length[12],Block[3],BackboneA[6],BackboneB[6],Group[1]
---------------------------------------------------------------------------
- Row[1],Length[37],Block[7],Code pair[59],Warning[0]
+<30,Ph,3:/OH
---------------------------------------------------------------------------
- =[1] :[4] ?[1] <[1]
+[1 ] <30
+[2 ] Ph
+[3 ] 3:/OH
---------------------------------------------------------------------------
- Width[30.92419],Height[42.36527], Shift x[-1.77635],Shift y[-12.9921]
+---------------------------------------------------------------------------
+ Width[35.80607],Height[24.55503], Shift x[-1.77635],Shift y[-7.54719]
Bond length[11.33855],Atom size[4.881881]
---------------------------------------------------------------------------
- Atom[9],Bond[9],Ring[1],Hide H[2]
+ Atom[7],Bond[7],Ring[1],Hide H[5]
< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>
A1 C ( 0 , 0 ) 3 1
- A2 N ( 1 , -1 ) 3
+ A2 C ( 1 , -1 ) 3 1
A3 C ( 2 , 0 ) 4
- A4 N ( 2 , 1 ) 3
- A5 C ( 1 , 1 ) 4
+ A4 C ( 2 , 1 ) 3 1
+ A5 C ( 1 , 1 ) 3 1
A6 C ( 0 , 1 ) 3 1
- A7 O ( 3 , 0 ) 2
- A8 H ( 1 , -1 ) 1
- A9 NH2 ( 1 , 2 ) 1
+ A7 OH ( 3 , 0 ) 1
---------------------------------------------------------------------------
< NO. >< bond (sdt)><angle +( +- )><length ( pt )>
- B1 1 -> 2 ( 1) 330 ( -30) 1 ( 11)
+ B1 1 -> 2 ( 2) 330 ( -30) 1 ( 11)
B2 2 -> 3 ( 1) 30 ( 30) 1 ( 11)
- B3 3 -> 4 ( 1) 90 ( 90) 1 ( 11)
- B4 4 -> 5 ( 2) 150 ( 150) 1 ( 11)
- B5 5 -> 6 ( 1) 210 ( -150) 1 ( 11)
- B6 6 -> 1 ( 2) 270 ( -90) 1 ( 11)
- B7 3 -> 7 ( 2) 330 ( -30)0.660000 ( 7)
- B8 2 -> 8 ( 1) 270 ( -90)0.359999 ( 4)
- B9 5 -> 9 ( 1) 90 ( 90)0.660000 ( 7)
+ B3 3 -> 4 ( 2) 90 ( 90) 1 ( 11)
+ B4 4 -> 5 ( 1) 150 ( 150) 1 ( 11)
+ B5 5 -> 6 ( 2) 210 ( -150) 1 ( 11)
+ B6 6 -> 1 ( 1) 270 ( -90) 1 ( 11)
+ B7 3 -> 7 ( 1) 330 ( -30)0.660000 ( 7)
---------------------------------------------------------------------------
<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]
- C ( 12.0107)[ 12] * 4 48.0428[ 48]
- H (1.0079400)[1.0078250] * 5 5.03969[5.0391251611]
- N ( 14.0067)[14.003074] * 3 42.0200[42.009222013]
+ C ( 12.0107)[ 12] * 6 72.0642[ 72]
+ H (1.0079400)[1.0078250] * 6 6.04764[6.0469501933]
O ( 15.9994)[15.994914] * 1 15.9994[15.994914619]
- Molecular Weight [Mono Isotopic] = 111.1019[ 111.043261]
+ Molecular Weight [Mono Isotopic] = 94.11123[ 94.0418648]
---------------------------------------------------------------------------
- Weight Calc: 111.1019 - Input: 111.10 = 0.0019999
- Fomula Calc: C4H5N3O
+ Weight Calc: 94.11123 - Input: 94.11 = 0.0012399
+ Fomula Calc: C6H6O
===========================================================================
\end{verbatim}
\newpage
@@ -3398,12 +3391,12 @@
#(50mm,50mm)
'`(
%---------------------------------------
- "<30,?6,-3'-4=?6, ",
- " -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, ",
- " 13'15'17'20:O,3'12'21://O, ",
- " {4~wf^60'8~zf^60'18^35'18^-35}:/_, ",
- " {1^60'5^180'16^60}:/*H, ",
- " @14,\*,|,?5,1'4=dl,3:O ")
+ "<30,?6,-3'-4=?6, ",
+ " -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, ",
+ " 13'15'17'20:O,3'12'21:?O, ",
+ " {4~wf^60'8~zf^60'18^35'18^-35}:?, ",
+ " {1^60'5^180'16^60}:/*H, ",
+ " @14,!z,|,?5,1'4=dl,3:O ")
%---------------------------------------
\\
endfigm
@@ -3416,10 +3409,10 @@
#(80mm,50mm)
'`(
%-----------------------------------------
- "<30,?6,3=dl,{3'5^35'5^-35}:/_, ",
- " @4,\,|,!18,1'3'5'7'9'11'13'15'17=dr, ",
- " 3'7'12'16:/_, ",
- " |,?6,6=dl,{6'2^35'2^-35}:/_ ")
+ "<30,?6,3=dl,{3'5^35'5^-35}:?, ",
+ " @4,!,|,!18,1'3'5'7'9'11'13'15'17=dr, ",
+ " 3'7'12'16:?, ",
+ " |,?6,6=dl,{6'2^35'2^-35}:? ")
%-----------------------------------------
\\
endfigm
@@ -3432,4 +3425,3 @@
\texttt{\printindex}
%------------------------------------------------------------------------
\end{document}
-}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf template file mcf_template.mcf by Akira Yamaji 2024.12.01
+% mcf template file mcf_template.mcf by Akira Yamaji 2025.01.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% must use version 5.15
% tag1:var1;tag2:var2;tag3:var3 .....
@@ -14,7 +14,6 @@
Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1
%-------------------------------------------------------------------
= %%%%%% start parameter setting %%%%%%
- sw_output:=Fig+Calc;
sw_frame:=Outside;
fsize:=(50mm,30mm);
fmargin:=(2mm,2mm);
@@ -22,9 +21,9 @@
%-------------------------------------------------------------------
: %%%%%%% start MCF %%%%%%
?6,5=dl, at 3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
- 4:??,6:/_,{3^-60'15}:*/OH,8:/*H^-60,9:*/_^60,10://O,
- @1,\,O!,?O!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
- @7,\*,O,-45,//O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O!
+ 4:??,6:?,{3^-60'15}:*/OH,8:/*H^-60,9:?w^60,10://O,
+ @1,!,O!,?O!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
+ @7,!z,O,-45,//O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O!
%-------------------------------------------------------------------
* %%%%%% start ext(...) %%%%%%
defaultscale:=0.5;
@@ -37,7 +36,6 @@
Cat:biological;EN:Erythromycin;MW:733.93
%-------------------------------------------------------------------
= %%%%%% start parameter setting %%%%%%
- sw_output:=Fig+Calc;
sw_frame:=Outside;
fsize:=(50mm,30mm);
fmargin:=(2mm,2mm);
@@ -44,12 +42,11 @@
mposition:=(1,0);
%-------------------------------------------------------------------
: %%%%%%% start MCF %%%%%%
- <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
- 14:O,13:/*!,1'9://O,
- {*2'4'6^-35'8'*10'12^35}:/*_,
- {6^35'11'12^-35}:*/OH,
- @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:/_,4:/*OH,3^-35:/*O!,##,
- @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?!
+<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
+ 14:O,13:/*!,1'9:?O,{*2'4'6^-35'8'*10'12^35}:?z,
+ {6^35'11'12^-35}:*/OH,
+ @$3,!z,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:?,4:/*OH,3^-35:/*O!,##,
+ @$5,30~zf`1.7,O,!zb,|,?6`.7,6:O,#.5,5:?z,2:*/OH,3:/*N?!
%-------------------------------------------------------------------
* %%%%%% start ext(...) %%%%%%
defaultscale:=0.5;
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,17 +1,17 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% MCF compile template file by Akira Yamaji 2024.12.01
+% MCF compile template file by Akira Yamaji 2025.01.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.15
-message "* mcf_template 2024.12.01";
+if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.16
+message "* mcf_template 2025.01.05";
message "";
%------------------------------------------------------------------------------
+sw_output:=Fig;
+%%%%sw_output:=Fig+Report;
%%%%ext(defaultscale:=.3; label.rt(EN,(0,0));)
%------------------------------------------------------------------------------
%%%%ext(defaultfont:=mpfont; defaultscale:=.3;
%%%%label.rt(EN&" / "&mw&" / "&decimal(num_MW-scantokens(MW)),(0,0));)
%------------------------------------------------------------------------------
-sw_output:=Fig+Calc;
-%------------------------------------------------------------------------------
loadm("f:temp");
%------------------------------------------------------------------------------
for i=1 upto ucount: beginfigm $(i) \\ endfigm endfor
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular library file main_lib.mcf by Akira Yamaji 2024.12.01
+% molecular library file main_lib.mcf by Akira Yamaji 2025.01.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% must use version 5.15
+% must use version 5.16
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
% first character of line ":" start MCF
@@ -12,7 +12,7 @@
% CAT = CATegory,EN = Name,MW = Molecular weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%==============================================================================
-CAT:-;EN:-;MW:0;EXA:-;
+CAT:Example;EN:Example 0;MW:0;EXA:-;
=
sw_frame:=Atom;
:
@@ -27,272 +27,267 @@
label.top("A9",A9) withcolor red;
;
%==============================================================================
-CAT:biological;EN:Adenine;MW:135.13;EXA:1
+CAT:nucleic acid;EN:Adenine;MW:135.13;EXA:1
:
<30,?6,3=?5,1'3'5'9=db,2'6'9:N,5:/NH2,7:NH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Guanine;MW:151.13;EXA:1
+CAT:nucleic acid;EN:Guanine;MW:151.13;EXA:1
:
<30,?6,3=?5,1'3'9=db,2'9:N,6'7:NH,5:?O,1:/NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cytosine;MW:111.10;EXA:1
+CAT:nucleic acid;EN:Cytosine;MW:111.10;EXA:1
:
<30,?6,4'6=db,4:N,3:?O,2:NH,5:/NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Thymine;MW:126.11;EXA:1
+CAT:nucleic acid;EN:Thymine;MW:126.11;EXA:1
:
-<30,?6,3=db,2'6:NH,1'5:?O,4:/_
+<30,?6,3=db,2'6:NH,1'5:?O,4:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Uracil;MW:112.09;EXA:1
+CAT:nucleic acid;EN:Uracil;MW:112.09;EXA:1
:
<30,?6,6=db,3'5:?O,2'4:NH
;
%== Amino acid ================================================================
-CAT:biological;EN:Glycine;MW:75.07;EXA:-
+CAT:amino acid;EN:Glycine;MW:75.07;EXA:1
:
<30,NH2,!2,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Glycine;MW:75.07;EXA:-
+CAT:amino acid;EN:L-Alanine;MW:89.10;EXA:1
:
-<30,NH2,!2,COOH
-;
-%------------------------------------------------------------------------------
-CAT:biological;EN:L-Alanine;MW:89.10;EXA:-
-:
<30,NH2,!wb,?!,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Valine;MW:117.15;EXA:-
+CAT:amino acid;EN:L-Valine;MW:117.15;EXA:1
:
<30,NH2,!wb,/?!,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Leucine;MW:131.16;EXA:1
+CAT:amino acid;EN:L-Leucine;MW:131.16;EXA:1
:
<30,NH2,!wb,/!?!,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Isoleucine;MW:131.16;EXA:-
+CAT:amino acid;EN:L-Isoleucine;MW:131.16;EXA:1
:
<30,NH2,!wb,/?z'!2,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Serine;MW:105.09;EXA:-
+CAT:amino acid;EN:L-Serine;MW:105.09;EXA:1
:
<30,NH2,!wb,/!OH,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Threonine;MW:119.12;EXA:-
+CAT:amino acid;EN:L-Threonine;MW:119.12;EXA:1
:
<30,NH2,!wb,/?'!w'OH,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Cysteine;MW:121.16;EXA:-
+CAT:amino acid;EN:L-Cysteine;MW:121.16;EXA:1
:
<30,NH2,!wb,/!SH,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Methionine;MW:149.21;EXA:-
+CAT:amino acid;EN:L-Methionine;MW:149.21;EXA:1
:
<30,NH2,!wb,/!2'S!,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Phenylalanine;MW:165.19;EXA:-
+CAT:amino acid;EN:L-Phenylalanine;MW:165.19;EXA:1
:
<30,NH2,!wb,/!Ph,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Tyrosine;MW:181.19;EXA:-
+CAT:amino acid;EN:L-Tyrosine;MW:181.19;EXA:1
:
<30,NH2,!wb,/!Ph'(5:/OH),!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Triptophan;MW:204.21;EXA:-
+CAT:biological;EN:L-Triptophan;MW:204.21;EXA:1
:
-<30,NH2,!wb,!COOH, at 2,\,!,<24,|,?5,2=dr,5=dl,2=Ph,4:NH
+<30,NH2,!wb,!COOH, at 2,!2,<24,|,?5,2=dr,5=dl,2=Ph,4:NH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Proline;MW:115.13;EXA:-
+CAT:amino acid;EN:L-Proline;MW:115.13;EXA:1
:
<18,?5,3:NH,4:*/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Glutamine;MW:146.15;EXA:-
+CAT:amino acid;EN:L-Glutamine;MW:146.15;EXA:1
:
-<30,NH2,!wb,!COOH, at 2,\`1,!`1,!,?O!,NH2
+<30,NH2,!wb,!COOH, at 2,!2`1,!,?O!,NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Asparagine;MW:132.12;EXA:-
+CAT:amino acid;EN:L-Asparagine;MW:132.12;EXA:1
:
<30,NH2,!wb,/!?O!'NH2,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Aspartic acid;MW:133.10;EXA:-
+CAT:amino acid;EN:L-Aspartic acid;MW:133.10;EXA:1
:
<30,NH2,!wb,/!COOH,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Glutamic acid;MW:147.13;EXA:-
+CAT:amino acid;EN:L-Glutamic acid;MW:147.13;EXA:1
:
<30,NH2,!wb,/!2'COOH,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Lysine;MW:146.19;EXA:-
+CAT:amino acid;EN:L-Lysine;MW:146.19;EXA:1
:
<30,NH2,!wb,/!4'NH2,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Arginine;MW:174.21;EXA:-
+CAT:amino acid;EN:L-Arginine;MW:174.21;EXA:1
:
-<30,NH2,!wb,!COOH, at 2,\`1,!`1,!2,NH!,?NH,!NH2
+<30,NH2,!wb,!COOH, at 2,!2`1,!2,NH!,?NH,!NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Hystidine;MW:155.16;EXA:-
+CAT:amino acid;EN:L-Hystidine;MW:155.16;EXA:1
:
-<30,NH2,!wb,!COOH, at 2,\,!,|,?5,1'3=dl,3:N,5:NH
+<30,NH2,!wb,!COOH, at 2,!2,|,?5,1'3=dl,3:N,5:NH
;
%==============================================================================
-CAT:biological;EN:L-DOPA;MW:197.19;EXA:-
+CAT:amino acid;EN:L-DOPA;MW:197.19;EXA:1
:
<30,NH2,!wb,/!Ph'(4'5:/OH),!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Ornithine;MW:132.16;EXA:-
+CAT:amino acid;EN:Ornithine;MW:132.16;EXA:1
:
<30,NH2,!wb,/!3'NH2,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Citrulline;MW:175.2;EXA:-
+CAT:amino acid;EN:Citrulline;MW:175.2;EXA:1
:
<30,NH2,!wb,/!3'NH!'?O!'NH2,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:GABA;MW:103.12;EXA:-
+CAT:amino acid;EN:GABA;MW:103.12;EXA:1
:
<30,NH2,!4,COOH
;
%==============================================================================
-CAT:biological;EN:Citrate;MW:192.12;EXA:-
+CAT:biological;EN:Citrate;MW:192.12;EXA:1
:
<30,COOH,!2,/COOH^30,/OH^-30,!2,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:cis-Aconitate;MW:174.11;EXA:-
+CAT:biological;EN:cis-Aconitate;MW:174.11;EXA:1
:
<30,COOH,!2,/COOH,!d,60,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Isocitrate;MW:192.12;EXA:-
+CAT:biological;EN:Isocitrate;MW:192.12;EXA:1
:
<30,COOH,!4,COOH,3:!COOH,4:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Oxalosuccinate;MW:190.11;EXA:-
+CAT:biological;EN:Oxalosuccinate;MW:190.11;EXA:1
:
<30,COOH,!2,/COOH,!?O!,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:-
+CAT:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:1
:
<30,COOH,!3,?O!,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Succinate;MW:118.09;EXA:-
+CAT:biological;EN:Succinate;MW:118.09;EXA:1
:
<30,COOH,!3,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Fumarate;MW:116.07;EXA:-
+CAT:biological;EN:Fumarate;MW:116.07;EXA:1
:
<30,COOH,!,!d,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Malate;MW:134.09;EXA:-
+CAT:biological;EN:Malate;MW:134.09;EXA:1
:
<30,COOH,!3,COOH,3:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Oxaloacetate;MW:132.07;EXA:-
+CAT:biological;EN:Oxaloacetate;MW:132.07;EXA:1
:
<30,COOH,!,?O!2,COOH
;
%==============================================================================
-CAT:biological;EN:Glucose 1;MW:180.16;EXA:1
+CAT:sugar;EN:Glucose 1;MW:180.16;EXA:1
:
<30,?6,5:O,2:*/OH,1'3:/*OH,4:*/*OH,6:*/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Glucose 2;MW:180.16;EXA:1
+CAT:sugar;EN:Glucose 2;MW:180.16;EXA:1
:
<-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,?O!,H
;
%------------------------------------------------------------------------------
-CAT:biological;EN:D-Glucose;MW:180.16;EXA:1
+CAT:sugar;EN:D-Glucose;MW:180.16;EXA:1
:
hexose_hp,#.5,{1^$270'2^$90'3^$270'4^$270}:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Fructose 1;MW:180.16;EXA:1
+CAT:sugar;EN:Fructose 1;MW:180.16;EXA:1
:
<30,OH,!2,/*OH,!,*/OH,!,*/OH,!,?O!2,OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Fructose 2;MW:180.16;EXA:1
+CAT:sugar;EN:Fructose 2;MW:180.16;EXA:1
:
<-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,*2'3:*/OH,4:/*!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:D-Fluctose;MW:180.16;EXA:1
+CAT:sugar;EN:D-Fluctose;MW:180.16;EXA:1
:
Pyranose_hp,#.5,1^$270:/OH,{2^$270'3^$90}:/OH,{1^$90'4^$270}:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:D-Galactose;MW:180.16;EXA:1
+CAT:sugar;EN:D-Galactose;MW:180.16;EXA:1
:
hexose_hp,#.5,{1^$90'2^$90'3^$270'4^$270}:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:D-Mannose;MW:180.16;EXA:1
+CAT:sugar;EN:D-Mannose;MW:180.16;EXA:1
:
hexose_hp,#.5,{1^$270'2^$90'3^$90'4^$270}:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Fucose;MW:164.16;EXA:1
+CAT:sugar;EN:L-Fucose;MW:164.16;EXA:1
:
-hexose_hp,#.5,{1^$270'2^$270'3^$90'4^$90}:/OH,6^$270:/_
+hexose_hp,#.5,{1^$270'2^$270'3^$90'4^$90}:/OH,6^$270:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:D-Ribose;MW:150.13;EXA:1
+CAT:sugar;EN:D-Ribose;MW:150.13;EXA:1
:
Pyranose_hp,#.5,{2^$270'3^$270'4^$90}:/OH,1^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:D-Deoxyribose;MW:134.13;EXA:1
+CAT:sugar;EN:D-Deoxyribose;MW:134.13;EXA:1
:
Pyranose_hp,#.5,{2^$270'4^$90}:/OH,1^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:D-Glucosamine;MW:179.17;EXA:1
+CAT:sugar;EN:D-Glucosamine;MW:179.17;EXA:1
:
hexose_hp,#.5,{1^$270'2^$90'4^$270}:/OH,3^$270:/NH2,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1
+CAT:sugar;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1
:
hexose_hp,#.5,{1^$270'2^$90'4^$270}:/OH,3^$270>lr:/NH!'?O!,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Glucuronic acid;MW:194.14;EXA:1
+CAT:sugar;EN:Glucuronic acid;MW:194.14;EXA:1
:
hexose_hp,#.5,{1^$270'2^$90'3^$270'4^$270}:/OH,6^$90:/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Maltose;MW:342.3;EXA:1
+CAT:sugar;EN:Maltose;MW:342.3;EXA:1
:
hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##,
@4,$310~arc_lb`1,O,$50~arc_br`1,<$0,
@@ -299,7 +294,7 @@
|,hexose_hp,#.5,{2^$90'3^$270'4^$270}:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Sucrose;MW:342.3;EXA:1
+CAT:sugar;EN:Sucrose;MW:342.3;EXA:2
:
hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##,
@4,$310~arc_lb`1,O,$50~arc_br`1,<$0,
@@ -307,7 +302,7 @@
#.5,{2^$270'3^$90}:/OH,{1^$90'4^$270}:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Lactose;MW:342.3;EXA:1
+CAT:sugar;EN:Lactose;MW:342.3;EXA:1
:
hexose_hp,#.5,{1^$90'2^$90'3^$270}:/OH,6^$90:/!OH,##,
@4,$0~arc_ltr,O,$0~arc_lbr,
@@ -314,7 +309,7 @@
|,hexose_hp,#.5,{2^$90'3^$270'4^$270}:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cellobiose;MW:342.3;EXA:1
+CAT:sugar;EN:Cellobiose;MW:342.3;EXA:1
:
hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##,
@4,$0~arc_lbr,O,$0~arc_ltr,
@@ -321,7 +316,7 @@
|,hexose_hp,#.5,{2^$90'3^$270'4^$270}:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Trehalose;MW:342.3;EXA:1
+CAT:sugar;EN:Trehalose;MW:342.3;EXA:1
:
hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##,
@4,@(1'0),|,hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##,
@@ -330,17 +325,17 @@
%==============================================================================
CAT:biological;EN:Geraniol;MW:154.25;EXA:1
:
-<30,!8,OH,2'6=dr,2'6:/_
+<30,!8,OH,2'6=dr,2'6:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Limonene;MW:136.24;EXA:-
+CAT:biological;EN:Limonene;MW:136.24;EXA:1
:
-<30,?6,2=dl,2:/_,5:*/?!d
+<30,?6,2=dl,2:?,5:*/?!d
;
%------------------------------------------------------------------------------
CAT:biological;EN:l-Menthol;MW:156.27;EXA:1
:
-<30,?6,2:/*?!,5:*/_,3:*/OH
+<30,?6,2:/*?!,5:?w,3:*/OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Allicin;MW:162.28;EXA:1
@@ -348,27 +343,27 @@
<-30,!d,!2,S?O,!,S,!2,!d
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Benzoic acid;MW:122.12;EXA:-
+CAT:biological;EN:Benzoic acid;MW:122.12;EXA:1
:
<30,Ph,3:/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Gallic acid;MW:170.12;EXA:-
+CAT:biological;EN:Gallic acid;MW:170.12;EXA:1
:
<30,Ph,3:/COOH,1'5'6:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Salicylic acid;MW:138.12;EXA:-
+CAT:biological;EN:Salicylic acid;MW:138.12;EXA:1
:
<30,Ph,3:/COOH,4:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cinnamic acid;MW:148.16;EXA:-
+CAT:biological;EN:Cinnamic acid;MW:148.16;EXA:1
:
<30,Ph,3:/!dr'!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cinnamaldehyde;MW:132.16;EXA:-
+CAT:biological;EN:Cinnamaldehyde;MW:132.16;EXA:1
:
<30,Ph,3:/!dr'!CHO
;
@@ -383,47 +378,47 @@
<30,Ph,1:/OH,6:/O!,4:/CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:alfa-Terpinene;MW:136.24;EXA:-
+CAT:biological;EN:alfa-Terpinene;MW:136.24;EXA:1
:
-<30,?6,3:/?!,6:/_,3'5=db
+<30,?6,3:/?!,6:?,3'5=db
;
%------------------------------------------------------------------------------
CAT:biological;EN:beta-Terpinene;MW:136.24;EXA:-
:
-<30,?6,3:/?!,6://_,3=db
+<30,?6,3:/?!,6:?d,3=db
;
%------------------------------------------------------------------------------
-CAT:biological;EN:gamma-Terpinene;MW:136.24;EXA:-
+CAT:biological;EN:gamma-Terpinene;MW:136.24;EXA:1
:
-<30,?6,3:/?!,6:/_,3'6=db
+<30,?6,3:/?!,6:?,3'6=db
;
%------------------------------------------------------------------------------
CAT:biological;EN:delta-Terpinene;MW:136.24;EXA:-
:
-<30,?6,3://?!,6:/_,5=db
+<30,?6,3://?!,6:?,5=db
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Eugenol;MW:164.20;EXA:-
+CAT:biological;EN:Eugenol;MW:164.20;EXA:1
:
<30,Ph,1:/OH,6:/O!,4:/!'!d
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Thymol;MW:150.22;EXA:-
+CAT:biological;EN:Thymol;MW:150.22;EXA:1
:
-<30,Ph,4:/OH,3:/?!,6:/_
+<30,Ph,4:/OH,3:/?!,6:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Anisaldehyde;MW:136.15;EXA:-
+CAT:biological;EN:Anisaldehyde;MW:136.15;EXA:1
:
<30,Ph,4:/CHO,1:/O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Benzaldehyde;MW:106.12;EXA:-
+CAT:biological;EN:Benzaldehyde;MW:106.12;EXA:1
:
<30,Ph,4:/CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:gamma-Nonalactone;MW:156.23;EXA:-
+CAT:biological;EN:gamma-Nonalactone;MW:156.23;EXA:1
:
<18,?5,2:O,1:?O,3^-12:/!4
;
@@ -433,42 +428,42 @@
<18,?5,2:O,1:?O,3^-12:/!6
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Muscone;MW:238.40;EXA:-
+CAT:biological;EN:Muscone;MW:238.40;EXA:1
:
-<-72,#1,60,-48,60,60,-48,60,60,-48,60,60,-48,60,60,-48,##,&1,9:?O,7:/_
+<-72,#1,60,-48,60,60,-48,60,60,-48,60,60,-48,60,60,-48,##,&1,9:?O,7:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:alfa-Pinene;MW:136.24;EXA:-
+CAT:biological;EN:alfa-Pinene;MW:136.24;EXA:1
:
-<30,?6,3:??,5:/_,5=db, at 2,180~zf`1,&4~zb
+<30,?6,3:??,5:?,5=db, at 2,180~zf`1,&4~zb
;
%------------------------------------------------------------------------------
CAT:biological;EN:beta-Pinene;MW:136.24;EXA:-
:
-<30,?6,3:??,5://_, at 2,180~zf`1,&4~zb
+<30,?6,3:??,5:?d, at 2,180~zf`1,&4~zb
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Neral;MW:152.24;EXA:-
+CAT:biological;EN:Neral;MW:152.24;EXA:1
:
<30,!?,!d,!3,?,!d,-60,CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Geranial;MW:152.24;EXA:-
+CAT:biological;EN:Geranial;MW:152.24;EXA:1
:
<30,!?,!d,!3,?,!d,!,CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:p-Cymene;MW:134.21;EXA:-
+CAT:biological;EN:p-Cymene;MW:134.21;EXA:1
:
-<30,Ph,4:/?!,1:/_
+<30,Ph,4:/?!,1:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Benzyl-acetate;MW:150.18;EXA:-
+CAT:biological;EN:Benzyl-acetate;MW:150.18;EXA:1
:
-<30,Ph, at 4,\,?O!,O!,!,Ph
+<30,Ph, at 4,!,?O!,O!,!,Ph
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Benzyl-benzoate;MW:212.25;EXA:-
+CAT:biological;EN:Benzyl-benzoate;MW:212.25;EXA:1
:
<30,Ph,4:/!O!'?O!
;
@@ -490,19 +485,19 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Tocopherol;MW:430.717;EXA:1
:
-<30,Ph,3=?6,7:O,1'2'5:/_,8:/*_^60,6:/OH, at 8,\,|,!12,4'8:/*_,12:/_
+<30,Ph,3=?6,7:O,1'2'5:?,8:?z^60,6:/OH, at 8,!,|,!12,4'8:?z,12:?
;
%------------------------------------------------------------------------------
CAT:biological;EN:Thiamine;MW:265.35;EXA:1
:
-<30,Ph,4:/NH2, at 3,\`1,!,<-12,?5,-1'-4=dl,1'5'8:N,11:S,6'9:/_,
+<30,Ph,4:/NH2, at 3,!`1,!,<-12,?5,-1'-4=dl,1'5'8:N,11:S,6'9:?,
-3^-12:/!2'OH,8:p_^72
;
%------------------------------------------------------------------------------
CAT:biological;EN:Riboflavin;MW:376.37;EXA:2
:
-<30,Ph,3'9=?6,8'16=dl,7'10'14:N,12:NH,11'13:?O,1'6:/_,
- @10,\`1.5,!,*/OH,!,/*OH,!,*/OH,!2,OH
+<30,Ph,3'9=?6,8'16=dl,7'10'14:N,12:NH,11'13:?O,1'6:?,
+ @10,!`1.5,!,*/OH,!,/*OH,!,*/OH,!2,OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Nicotinic acid;MW:123.11;EXA:1
@@ -522,7 +517,7 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Pyridoxine;MW:169.18;EXA:1
:
-<30,Ph,2:N,3:/_,4:/OH,5'6:/!OH
+<30,Ph,2:N,3:?,4:/OH,5'6:/!OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Biotin;MW:244.31;EXA:1
@@ -530,21 +525,20 @@
<18,?5,4=?5,2:S,6'8:NH,7:?O,{4^-54'5^54}:*/H,3^-12:/*!4'COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Folic acid;MW:441.3975;EXA:1
+CAT:biological;EN:Folic acid;MW:441.3975;EXA:2
:
<30,?6,3=Ph2,1=dl,2'7'10:N,6:NH,5:?O,1:/NH2,
- @9,\,!NH!,Ph, at -3,\,?O,!NH!,/*COOH,!3,COOH
+ @9,!,!NH!,Ph, at -3,!,?O,!NH!,/*COOH,!3,COOH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Carotene;MW:536.8726;EXA:1
:
-<30,?6, at 4,\,!18,?6,
- 8'10'12'14'16'18'20'22'24=dr,5'9'13'18'22'-5:/_,4'-6=dl,3'-1:??
+<30,?6, at 4,!19,?6,8'10'12'14'16'18'20'22'24=dr,5'9'13'18'22'-5:?,4'-6=dl,3'-1:??
;
%------------------------------------------------------------------------------
CAT:biological;EN:Adrenalin;MW:183.21;EXA:1
:
-<30,Ph,1'6:/OH, at 4,\,*/OH,!2,NH!
+<30,Ph,1'6:/OH, at 4,!,*/OH,!2,NH!
;
%------------------------------------------------------------------------------
CAT:biological;EN:Caffeine;MW:194.194;EXA:1
@@ -559,24 +553,24 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Capsaicin;MW:305.418;EXA:1
:
-<30,Ph,1:/OH,6:/O!, at 4,\,!NH!,?O,!7,?!,-3=dl
+<30,Ph,1:/OH,6:/O!, at 4,!,!NH!,?O,!7,?!,-3=dl
;
%------------------------------------------------------------------------------
CAT:biological;EN:Gibberellin A3;MW:346.379;EXA:2
:
-<18,?5,3=?7,5=?6[12], at 8,160`1.3,&3,13=dl,6=wf,8=wb,
- @5,40~zf`1,O,50,?O^180,&14~zb,2:/COOH,7://_,*8'13:*/OH,14:*/_,1'4:*/H^60
+<18,?5,3=?7,5=#1.2'?6, at 8,160`1.3,&3,13=dl,6=wf,8=wb,
+ @5,40~zf`1,O,50,?O^180,&14~zb,2:/COOH,7:?d,*8'13:*/OH,14:?w,1'4:*/H^60
;
%------------------------------------------------------------------------------
CAT:biological;EN:Cholesterol;MW:386.664;EXA:1
:
<30,?6,-4'-2=?6,-4=?5,7=dl,
- 1:*/OH,4'12:*/_^60,{*9^60'10^180'11^-60'-1^-60}:/*H, at -1,17,/*_,!4,?!
+ 1:*/OH,4'12:?w^60,{*9^60'10^180'11^-60'-1^-60}:/*H, at -1,17,?z,!4,?!
;
%------------------------------------------------------------------------------
CAT:biological;EN:Resveratrol;MW:228.24;EXA:1
:
-<30,Ph, at 4,\,!d,!Ph,2'6'-3:/OH
+<30,Ph, at 4,!,!d,!Ph,2'6'-3:/OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Glutathione;MW:307.33;EXA:1
@@ -586,20 +580,20 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Trenbolone;MW:270.37;EXA:1
:
-<30,?6,3'10=?6,13=?5,2'11'15=dl,1:?O,12:*/_^60,-1:/*OH,{9^60'*11^-60}:*/H
+<30,?6,3'10=?6,13=?5,2'11'15=dl,1:?O,12:?w^60,-1:/*OH,{9^60'*11^-60}:*/H
;
%------------------------------------------------------------------------------
CAT:biological;EN:Luciferin;MW:280.33;EXA:1
:
-<30,Ph,3=?5, at 8,\,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH
+<30,Ph,3=?5, at 8,!,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Chlorophyll a;MW:893.509;EXA:1
+CAT:biological;EN:Chlorophyll a;MW:893.509;EXA:2
:
-<-36,#1,?5, at 3,\,54,?5, at -2,\,54,?5, at -2,\,54,?5, at -2,\,&5, at 6,22,70,&8,##,
- 4'6'8'10'14'16'18'21'23'27=dl, at 4,\`1.48~vf,Mg,&17~vb, at 11,&27, at 27,&23,
- 4'11'17'23:N,{1~zf'9'15'21}:/_,14:/!,20:/!d,25:/*?O!'O!,26:?O,
- @2,*\^-6,!2,?O!,O!2,!d,|,!13,1'5'9'13:/_
+<-36,#1,?5, at 3,!,54,?5, at -2,!,54,?5, at -2,!,54,?5, at -2,!,&5, at 6,22,70,&8,##,
+ 4'6'8'10'14'16'18'21'23'27=dl, at 4,!`1.48~vf,Mg,&17~vb, at 11,&27, at 27,&23,
+ 4'11'17'23:N,{1~zf'9'15'21}:?,14:/!,20:/!d,25:/*?O!'O!,26:?O,
+ @2,-6~wf,!2,?O!,O!2,!d,|,!13,1'5'9'13:?
;
%------------------------------------------------------------------------------
CAT:biological;EN:Alizarin;MW:240.21;EXA:1
@@ -609,23 +603,23 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Indigo;MW:262.26;EXA:1
:
-<30,Ph,3=?5, at -2,\\,?5,-3=Ph2,7'14:NH,9'11:?O
+<30,Ph,3=?5, at -2,!d,?5,-3=Ph2,7'14:NH,9'11:?O
;
%------------------------------------------------------------------------------
CAT:biological;EN:6,6'-dibromoindigo;MW:420.0549;EXA:1
:
-<30,Ph,3=?5, at -2,\\,?5,-3=Ph2,7'14:NH,9'11:?O,1'-2:/Br
+<30,Ph,3=?5, at -2,!d,?5,-3=Ph2,7'14:NH,9'11:?O,1'-2:/Br
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Carminic Acid;MW:492.39;EXA:1
+CAT:biological;EN:Carminic Acid;MW:492.39;EXA:2
:
-<30,Ph,3=?6,-3=Ph2,7'10:?O,2'5'6'13:/OH,11:/_,12:/COOH,
- @1,\~wb`1,?6,-5:O,-1'*-2'-3:/*OH,-4:*/!OH
+<30,Ph,3=?6,-3=Ph2,7'10:?O,2'5'6'13:/OH,11:?,12:/COOH,
+ @1,!~wb`1,?6,-5:O,-1'*-2'-3:/*OH,-4:*/!OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Curcumin;MW:368.38;EXA:1
:
-<30,Ph, at 3,\,!7,Ph,8'13=dr,9'11:?O,6'-3:/OH,5'-4:/O!
+<30,Ph, at 3,!8,Ph,8'13=dr,9'11:?O,6'-3:/OH,5'-4:/O!
;
%------------------------------------------------------------------------------
CAT:biological;EN:Berberine;MW:336.36;EXA:1
@@ -633,14 +627,14 @@
<30,Ph,3=Ph,-3=?6,-2=Ph2,-3=?5,8:N,8:p_^60,-1'-3:O,{1>vt'2}:/!OH
;
%==============================================================================
-CAT:biological;EN:Apigenin;MW:270.24;EXA:-
+CAT:biological;EN:Apigenin;MW:270.24;EXA:1
:
-<30,Ph,2'6:/OH,3=?6,9=dl,10:O,7:?O,9:/Ph'(-3:/OH)
+<30,Ph,2'6:/OH,3=?6,9=dl,10:O,7:?O, at 9,!,Ph,-3:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Luteolin;MW:286.24;EXA:-
+CAT:biological;EN:Luteolin;MW:286.24;EXA:1
:
-<30,Ph,2'6:/OH,3=?6,9=dl,10:O,7:?O,9:/Ph'(-2'-3:/OH)
+<30,Ph,2'6:/OH,3=?6,9=dl,10:O,7:?O, at 9,!,Ph,-2'-3:/OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Flavone;MW:222.24;EXA:1
@@ -648,12 +642,12 @@
<30,Ph,3=?6,9=dl,10:O,7:?O,9:/Ph,
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Isoflavone;MW:222.24;EXA:-
+CAT:biological;EN:Isoflavone;MW:222.24;EXA:1
:
<30,Ph,3=?6,9=dl,10:O,7:?O,8:/Ph,
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Flavanone;MW:224.25;EXA:-
+CAT:biological;EN:Flavanone;MW:224.25;EXA:1
:
<30,Ph,3=?6,10:O,7:?O,9:/Ph,
;
@@ -665,31 +659,31 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Cianidanol;MW:290.27;EXA:1
:
-<30,Ph,3=?6, at 8,*\,Ph,7:O,{1'5'9~zf'13'14}:/OH
+<30,Ph,3=?6, at 8,!w,Ph,7:O,{1'5'9~zf'13'14}:/OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Quercetin;MW:302.24;EXA:1
:
-<30,Ph,3=?6, at 9,\,Ph,9=dl,10:O,7:?O,2'6'8'13'14:/OH
+<30,Ph,3=?6, at 9,!,Ph,9=dl,10:O,7:?O,2'6'8'13'14:/OH
;
%==============================================================================
-CAT:biological;EN:Limonin;MW:470.518;EXA:1
+CAT:biological;EN:Limonin;MW:470.518;EXA:2
:
<30,?6,-3'-4=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,13'15'17'20:O,
- 3'12'21:?O,{4^60'*8^60}:*/_,18:??,{1^60'5^180'16^60}:/*H,
- @14,\*,|,?5,1'4=dl,3:O
+ 3'12'21:?O,{4^60'*8^60}:?w,18:??,{1^60'5^180'16^60}:/*H,
+ @14,!z,|,?5,1'4=dl,3:O
;
%------------------------------------------------------------------------------
CAT:biological;EN:Cromolyn;MW:468.37;EXA:1
:
<30,Ph,|,-1=?6,3=dl,1:O,4:?O,2:/COOH,
- @$2,\,O!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1:?O,3:/COOH
+ @$2,!,O!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1:?O,3:/COOH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Emetine;MW:480.649;EXA:1
:
<30,Ph,-4'-4=?6,8:N,1'6:/O!,-2:/*!,{7^-60'12^-60}:/*H,
- @-3,\,!zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,2'4=dl,-2'-3:/O!
+ @-3,!,!zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,2'4=dl,-2'-3:/O!
;
%------------------------------------------------------------------------------
CAT:biological;EN:Acronycine;MW:321.376;EXA:1
@@ -699,23 +693,23 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Piperine;MW:285.343;EXA:1
:
-<30,Ph,-1=?5,-1'-3:O, at 4,\,!d,!,!d,!,?O!,?6,-6:N
+<30,Ph,-1=?5,-1'-3:O, at 4,!,!d,!,!d,!,?O!,?6,-6:N
;
%------------------------------------------------------------------------------
CAT:biological;EN:Febrifugine;MW:301.34;EXA:1
:
-<30,Ph,3=?6, at 9,8=dl,\,!2,!zb,?6,7'9:N,-5:NH,10'12:?O,-1:*/OH
+<30,Ph,3=?6,8=dl, at 9,!3,!zb,?6,7'9:N,-5:NH,10'12:?O,-1:*/OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Hypericin;MW:504.44;EXA:2
:
<30,Ph,-4'-3'(11--4)'(16---17)'19'(23---24)'(22--29)=?6,
- 12'14'16'17'*22'24'26'28'33'35=dl,7'25:?O,13'26:/_,2'6'11'21'23'28:/OH
+ 12'14'16'17'*22'24'26'28'33'35=dl,7'25:?O,13'26:?,2'6'11'21'23'28:/OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Camphor;MW:152.23;EXA:1
:
-#1,15,-30,90,90,30,##,&1, at 2,0~si_`1.6,&5,{-1^45'-1^-65'5^-45}:/_,4:?O
+#1,15,-30,90,90,30,##,&1, at 2,0~si_`1.6,&5,{-1^45'-1^-65'5^-45}:?,4:?O
;
%------------------------------------------------------------------------------
CAT:biological;EN:Sparteine;MW:234.3803;EXA:1
@@ -725,19 +719,19 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Mitomycine C;MW:334.332;EXA:1
:
-<30,?6,3'6=dl,2'5:?O,1:/_,-4=?5,-3:N,
- 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,?O!,NH2
+<30,?6,3'6=dl,2'5:?O,1:?,-4=?5,-3:N,
+ 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,!2,O,60,?O!,NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Podophyllotoxin;MW:414.41;EXA:1
+CAT:biological;EN:Podophyllotoxin;MW:414.41;EXA:2
:
<0,?5,2'5:O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3:?O,
- @10,\*,Ph,-2'-3'-4:/O!,13:/*OH,{11^-60'*12^60}:*/H
+ @10,!z,Ph,-2'-3'-4:/O!,13:/*OH,{11^-60'*12^60}:*/H
;
%------------------------------------------------------------------------------
CAT:biological;EN:Warfarin;MW:308.333;EXA:1
:
-<30,Ph,3=?6,8=dl,10:O,7:/OH,9:?O, at 8,\,/Ph`1,60,!,?O!
+<30,Ph,3=?6,8=dl,10:O,7:/OH,9:?O, at 8,!,/Ph`1,60,!,?O!
;
%------------------------------------------------------------------------------
CAT:biological;EN:Genistein;MW:270.24;EXA:1
@@ -750,10 +744,10 @@
<30,Ph,3=?6,9=dl,10:O,1'2'6:/OH,7:?O,8:/Ph
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Reserpine;MW:608.688;EXA:1
+CAT:biological;EN:Reserpine;MW:608.688;EXA:2
:
<54,Ph,3=?5,-2'-4'-3=?6,9=dl,11:N,7:NH,{*10^-60'15^-60'16^60}:/*H,
- @20,*\,O!,?O,!Ph,{-2'-3'-4'1'19~zf>rl}:/O!,18:*/?O!'O!>lr
+ @20,!w,O!,?O,!Ph,{-2'-3'-4'1'19~zf>rl}:/O!,18:*/?O!'O!>lr
;
%------------------------------------------------------------------------------
CAT:biological;EN:Rotenone;MW:394.423;EXA:1
@@ -764,27 +758,27 @@
%------------------------------------------------------------------------------
CAT:biological;EN:Pyrethrin I;MW:328.452;EXA:1
:
-<30,?3,{3^35'*3^-35}:*/_, at 1,*\,!d,?!,
- @2,\*,?O!,O,-36~zb,|,?5,-2=dl,-1:/_,-3:?O, at -2,\,!4,-1'-3=dl
+<30,?3,{3^35'*3^-35}:?w, at 1,!w,!d,?!,
+ @2,!z,?O!,O,-36~zb,|,?5,-2=dl,-1:?,-3:?O, at -2,!5,-1'-3=dl
;
%------------------------------------------------------------------------------
CAT:biological;EN:Oseltamivir;MW:312.40;EXA:1
:
-<30,?6,3=dl,6:*/NH2, at 1,\*,NH!,?O!, at 2,*\,O!,/!,!2,4:/?O!'O!2
+<30,?6,3=dl,6:*/NH2, at 1,!z,NH!,?O!, at 2,!w,O!,/!,!2,4:/?O!'O!2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Paclitaxel;MW:853.918;EXA:1
+CAT:biological;EN:Paclitaxel;MW:853.918;EXA:2
:
?6,5=dl, at 3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
- 4:??,6:/_,{3^-60'15}:*/OH,8^-60:/*H,9^60:*/_,10:?O,
- @1,\,O!,?O!,*/OH,!,/Ph,60~wf,NH,-60,?O,60,Ph,
- @7,\*,O,-45,?O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O!
+ 4:??,6:?,{3^-60'15}:*/OH,8^-60:/*H,9^60:?w,10:?O,
+ @1,!,O!,?O!,*/OH,!,/Ph,60~wf,NH,-60,?O,60,Ph,
+ @7,!z,O,-45,?O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O!
;
%------------------------------------------------------------------------------
CAT:biological;EN:Mevastatin;MW:390.52;EXA:1
:
-<30,?6,2=dl,4^60:*/H,-4=?6,-4=dl,9:*/_,
- @10,*\,!,60~wb,?6,6:O,-2:?O,-4:/*OH, at 5,\*,O,60,?O!,*/_,!2
+<30,?6,2=dl,4^60:*/H,-4=?6,-4=dl,9:?w,
+ @10,!w,!,60~wb,?6,6:O,-2:?O,-4:/*OH, at 5,!z,O,60,?O!,?w,!2
;
%------------------------------------------------------------------------------
CAT:biological;EN:Sesamine;MW:354.35;EXA:1
@@ -799,23 +793,23 @@
@7,60~wf`0.75,70~si_`1.3,45,N?,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Quinine;MW:324.424;EXA:1
+CAT:biological;EN:Quinine;MW:324.424;EXA:2
:
<30,Ph,3=Ph,7:N,6:/O!,
- @10,\,*/OH,/*H^-60,!,|,?6,2:N,1^60:*/H, at 4,*\,!d, at 2,165~zf,60,&5~zb
+ @10,!,*/OH,/*H^-60,!,|,?6,2:N,1^60:*/H,4:*/!d, at 2,165~zf,60,&5~zb
;
%------------------------------------------------------------------------------
CAT:biological;EN:Atoropin;MW:289.375;EXA:1
:
-<30,O!,?O!2,Ph,@$1,\~zb^-60,|,?7`1.1, at 6,*\^190`1.25,N?,&3~wb,$3:/!OH~wv
+<30,O!,?O!2,Ph, at 1,-60~zb,?7`1.1, at -2,190~wf`1.25,N?,&-5~wb,$3:/!OH~wv
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Colchicine;MW:399.443;EXA:1
+CAT:biological;EN:Colchicine;MW:399.443;EXA:2
:
<30,Ph,1'2'6:/O!,-4'-5=?7,-1'-4'-6=dl,-2:?O,-3:/O!,9:/NH!'?O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Lycorine;MW:287.315;EXA:1
+CAT:biological;EN:Lycorine;MW:287.315;EXA:2
:
<30,Ph,-4'-2=?6,6'(9--12)=?5,13=dl,8:N,15'17:O,{*9^180'10^60}:*/H,13'*14:*/OH
;
@@ -825,127 +819,131 @@
<18,?5,4=dl,3:O,2:NH,1:?O,4^-24:/?NH2'!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Illudin S;MW:264.3;EXA:1
+CAT:biological;EN:Illudin S;MW:264.3;EXA:2
:
-<30,?6,3=?5,6:**?3,4'7=dl,2:?O,5:/_,{1^35'8^35}:*/_,{*1^-35'9}:*/OH,8^-35:/*!OH
+<30,?6,3=?5,6:**?3,4'7=dl,2:?O,5:?,{1^35'8^35}:?w,{*1^-35'9}:*/OH,8^-35:/*!OH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Muscarine;MW:174.26;EXA:1
:
-<18,?5,2:O,1:*/_,5:/*OH, at 3,*\,48,N,??,p_^180,!
+<18,?5,2:O,1:?w,5:/*OH, at 3,!w,48,N,??,p_^180,!
;
%------------------------------------------------------------------------------
CAT:biological;EN:Psilocybin;MW:284.248;EXA:1
:
-<30,Ph,3=?5,8=dl,9:NH, at 2,\,O,-60,P,?O^-45,/OH^45,90,OH,7:/!2'N?!>lr
+<30,Ph,3=?5,8=dl,9:NH, at 2,!,O,-60,P,?O^-45,/OH^45,90,OH,7:/!2'N?!>lr
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Tetrodotoxine;MW:319.27;EXA:2
+CAT:marine toxine;EN:Tetrodotoxine;MW:319.27;EXA:2
:
#1,<60,-90,60,-30`1.15,150,60,&1, at 3,-135,60,-30`1.15,150,&4,
- @10,\,O,60`1.33,60,&$3~si_, at 8,-15~si_,O,&12,##,
- @9,45,-60,OH,1^120://NH,{5~zf^-15'7'9^-75'12'13~zf}:/OH,2:NH,6^180:NH
+ @10,!,O,60`1.33,60,&$3~si_, at 8,-15~si_,O,&12,##,
+ @9,45,-60,OH,1^120:?NH,{5~zf^-15'7'9^-75'12'13~zf}:/OH,2:NH,6^180:NH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Aflatoxin B1;MW:312.27;EXA:1
+CAT:mycotoxin;EN:Aflatoxin B1;MW:312.27;EXA:1
:
<30,Ph,6=?6,-2'4'-2=?5,-2'10=dl,7'14'17:O,2:/O!,8'11:?O,{15^-54'16^54}:*/H
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Aflatoxin B2;MW:314.3;EXA:-
+CAT:mycotoxin;EN:Aflatoxin B2;MW:314.3;EXA:-
:
<30,Ph,6=?6,-2'4'-2=?5,10=dl,7'14'17:O,2:/O!,8'11:?O,{15^-54'16^54}:*/H
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Aflatoxin G1;MW:328.27;EXA:2
+CAT:mycotoxin;EN:Aflatoxin G1;MW:328.27;EXA:2
:
<30,Ph,6'-2=?6,4'-2=?5,-2'10=dl,7'12'15'18:O,2:/O!,8'11:?O,{16^-54'17^54}:*/H
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Aflatoxin G2;MW:330.29;EXA:-
+CAT:mycotoxin;EN:Aflatoxin G2;MW:330.29;EXA:-
:
<30,Ph,6'-2=?6,4'-2=?5,10=dl,7'12'15'18:O,2:/O!,8'11:?O,{16^-54'17^54}:*/H
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Aflatoxin M1;MW:328.3;EXA:-
+CAT:mycotoxin;EN:Aflatoxin M1;MW:328.3;EXA:-
:
<30,Ph,6=?6,-2'4'-2=?5,-2'10=dl,7'14'17:O,2:/O!,8'11:?O,15^-54:*/H,16^54:*/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Aflatoxin M2;MW:330.29;EXA:-
+CAT:mycotoxin;EN:Aflatoxin M2;MW:330.29;EXA:-
:
<30,Ph,6=?6,-2'4'-2=?5,10=dl,7'14'17:O,2:/O!,8'11:?O,15^-54:*/H,16^54:*/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Ochratoxin A;MW:403.813;EXA:1
+CAT:mycotoxin;EN:Ochratoxin A;MW:403.813;EXA:1
:
-<30,Ph, at 4,\,!,/*COOH,!`1.2,NH,!`1.2,?O!,
- Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:*/_,-4:?O
+<30,Ph, at 4,!2,/*COOH,!`1.2,NH,!`1.2,?O!,Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:?w,-4:?O
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Deoxynivalenol;MW:296.32;EXA:1
+CAT:mycotoxin;EN:Deoxynivalenol;MW:296.32;EXA:1
:
-<30,?6,3=?6,5=dl,1:?O,6:/_,-1:O,{*4^60'-2}:*/H,7^30:*/_, at 7,72`.9,80`1.3,&9,
+<30,?6,3=?6,5=dl,1:?O,6:?,-1:O,{*4^60'-2}:*/H,7^30:?w, at 7,72`.9,80`1.3,&9,
@8,?3,-3=wf_,-1=si_,-1:O,{2'12^18}:/*OH,3^-60`1:/*!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Patulin;MW:154.12;EXA:1
+CAT:mycotoxin;EN:Patulin;MW:154.12;EXA:1
:
<30,?6,3=?5,2'10=dl,6'7:O,5:/OH,8:?O
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Citrinin;MW:250.247;EXA:1
+CAT:mycotoxin;EN:Citrinin;MW:250.247;EXA:1
:
-<30,?6,3=?6,2'5'11=dl,9:O,1:?O,2:/_,7'*8:*/_,5:/OH,6:/COOH
+<30,?6,3=?6,2'5'11=dl,9:O,1:?O,2:?,7'*8:?w,5:/OH,6:/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Zearalenone;MW:318.364;EXA:1
+CAT:mycotoxin;EN:Zearalenone;MW:318.364;EXA:1
:
-<30,Ph, at 3,#1,\,!5,60,60,!4,&4,##,1'5'8=dl,17:O,16:*/_,1'5:/OH,12'18:?O
+<30,Ph, at 3,#1,!6,60,60,!4,&4,##,1'5'8=dl,17:O,16:?w,1'5:/OH,12'18:?O
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Fumonisin B1;MW:721.83;EXA:1
+CAT:mycotoxin;EN:Fumonisin B1;MW:721.83;EXA:1
:
-<30,!19, at 6,*\,O!,?O!2,/COOH,!2,COOH, at 7,\*`1.2,O!,?O!2,/COOH,!2,COOH,
- 5'9:/*_,11'16'*18:*/OH,19:/*NH2
+<30,!19, at 6,!w,O!,?O!2,/COOH,!2,COOH, at 7,!z`1.2,O!,?O!2,/COOH,!2,COOH,
+ 5'9:?z,11'16'*18:*/OH,19:/*NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Dicumarol;MW:336.295;EXA:-
+CAT:mycotoxin;EN:Puberulic acid;MW:198.13;EXA:1
:
-<30,Ph,3=?6, at 8,\`1.5,!`1.5,?6,-4=Ph2,8'14=db,10'16:O,9'17:?O,7'13:/OH
+<38.5,?7,2'4'7=db,3:/COOH,1'5'7:/OH,6:?O
;
%------------------------------------------------------------------------------
+CAT:biological;EN:Dicumarol;MW:336.295;EXA:1
+:
+<30,Ph,3=?6, at 8,!`1.5,!`1.5,?6,-4=Ph2,8'14=db,10'16:O,9'17:?O,7'13:/OH
+;
+%------------------------------------------------------------------------------
CAT:biological;EN:Dihydroxybergamotin;MW:338.40;EXA:-
:
-<30,Ph,3=?6,6=?5,10'13=db,7'13:O,8:?O, at 5,\,O,!2,!d,/_,!3,/OH,!,??,!OH
+<30,Ph,3=?6,6=?5,10'13=db,7'13:O,8:?O, at 5,!,O,!2,!d,?,!3,/OH,!,??,!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Bergamotin;MW:338.40;EXA:-
+CAT:biological;EN:Bergamotin;MW:338.40;EXA:1
:
-<30,Ph,3=?6,6=?5,10'13=db,7'13:O,8:?O, at 5,\,O,!2,!d,/_,!3,!d,?!
+<30,Ph,3=?6,6=?5,10'13=db,7'13:O,8:?O, at 5,!,O,!2,!d,?,!3,!d,?!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Alkannin;MW:288.29;EXA:-
+CAT:biological;EN:Alkannin;MW:288.29;EXA:1
:
-<30,Ph,3=?6,9=db,2'5:/OH,7'10:?O, at 8,\,/*OH,!2,!d,?!
+<30,Ph,3=?6,9=db,2'5:/OH,7'10:?O, at 8,!,/*OH,!2,!d,?!
;
%==============================================================================
-CAT:synthetic;EN:Benzene;MW:78.11;EXA:-
+CAT:synthetic;EN:Benzene;MW:78.11;EXA:1
:
<30,Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Phenol;MW:94.11;EXA:-
+CAT:synthetic;EN:Phenol;MW:94.11;EXA:1
:
<30,Ph,3:/OH
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Aniline;MW:93.13;EXA:-
+CAT:synthetic;EN:Aniline;MW:93.13;EXA:1
:
<30,Ph,3:/NH2
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Picric acid;MW:229.10;EXA:-
+CAT:synthetic;EN:Picric acid;MW:229.10;EXA:1
:
<30,Ph,1'3'5:/NO2,2:/OH
;
@@ -955,53 +953,53 @@
<30,Ph,1'2'3'4'5'6:/Ph
;
%==============================================================================
-CAT:synthetic;EN:Naphthalene;MW:128.17;EXA:1
+CAT:aromatic;EN:Naphthalene;MW:128.17;EXA:1
:
<30,Ph,3=Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Anthracene;MW:178.23;EXA:1
+CAT:aromatic;EN:Anthracene;MW:178.23;EXA:1
:
<30,Ph,3'6=Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Phenanthrene;MW:178.23;EXA:1
+CAT:aromatic;EN:Phenanthrene;MW:178.23;EXA:1
:
<30,Ph,4'6=Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Naphthacene;MW:228.3;EXA:1
+CAT:aromatic;EN:Naphthacene;MW:228.3;EXA:1
:
<30,Ph,6'3'-3=Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Chrysene;MW:228.3;EXA:1
+CAT:aromatic;EN:Chrysene;MW:228.3;EXA:1
:
<30,Ph2,6'4'-4=Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Pyrene;MW:202.25;EXA:1
+CAT:aromatic;EN:Pyrene;MW:202.25;EXA:1
:
<30,Ph2,6'4=Ph,16---7=?6,-2=dl
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Coronene;MW:300.35;EXA:1
+CAT:aromatic;EN:Coronene;MW:300.35;EXA:1
:
<30,Ph,{1'11--2'15--3'19--4'23--5'27---7}=?6,9'12'14'17'20'22'25'28'30=dl
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Kekulene;MW:600.7;EXA:2
+CAT:aromatic;EN:Kekulene;MW:600.7;EXA:2
:
<30,?6,3'-3'-2'-3'-2'-3'-2'-3'-2'-3'(-2----5)'(5---- -4)=?6,
1'*5'7'9'11'13'17'19'21'23'27'29'31'33'37'39'41'43'47'49'51'53'57'60=dl
;
%==============================================================================
-CAT:synthetic;EN:12-Crown-4;MW:176.21;EXA:-
+CAT:synthetic;EN:12-Crown-4;MW:176.21;EXA:1
:
<-180,O,30,60,60,O,-30,60,60,O,-30,60,60,O,-30,60,&1
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:15-Crown-5;MW:220.26;EXA:-
+CAT:synthetic;EN:15-Crown-5;MW:220.26;EXA:1
:
<-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1
;
@@ -1011,9 +1009,9 @@
<-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1
;
%==============================================================================
-CAT:synthetic;EN:Porphyrin;MW:310.4;EXA:2
+CAT:synthetic;EN:Porphyrin;MW:310.4;EXA:1
:
-<9,#1,?5, at 3,\,54,?5, at -2,\,54,?5, at -2,\,54,?5, at -2,\,&5,##,
+<9,#1,?5, at 3,!,54,?5, at -2,!,54,?5, at -2,!,54,?5, at -2,!,&5,##,
1'4'6'8'10'14'16'18'21'23'27=dl,4'17:N,11'23:NH
;
%------------------------------------------------------------------------------
@@ -1034,175 +1032,227 @@
<30,Ph,2'4'6:N,1'3'5:/NH2
;
%==============================================================================
-CAT:synthetic;EN:Tartrazine;MW:534.3;EXA:1
+CAT:pigment;EN:Tartrazine;MW:534.3;EXA:1
:
-<30,Ph,1:/SO3Na, at 4,\,N,!d,N,!,<-12,?5,-2'-5=dl,-2'-3:N,-1:/COONa,-4:/OH,
+<30,Ph,1:/SO3Na, at 4,!,N,!d,N,!,<-12,?5,-2'-5=dl,-2'-3:N,-1:/COONa,-4:/OH,
-3:/Ph'(4:/SO3Na)
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Disperse yellow 3;MW:269.30;EXA:1
+CAT:pigment;EN:Disperse yellow 3;MW:269.30;EXA:1
:
-<30,Ph,2:/_,5:/OH, at 4,\,N,!d,N,!Ph,-3:/NH!'?O!
+<30,Ph,2:?,5:/OH, at 4,!,N,!d,N,!Ph,-3:/NH!'?O!
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Disperse orenge 30;MW:450.27;EXA:1
+CAT:pigment;EN:Disperse orenge 30;MW:450.27;EXA:1
:
-<30,Ph,1:/NO2,3'5:/Cl, at 4,\,N,!d,N,!Ph, at -3,\,N,/!2'CN,!3,?O,!O!
+<30,Ph,1:/NO2,3'5:/Cl, at 4,!,N,!d,N,!Ph, at -3,!,N,/!2'CN,!3,?O,!O!
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Disperse red 65;MW:371.82;EXA:1
+CAT:pigment;EN:Disperse red 65;MW:371.82;EXA:1
:
-<30,Ph,1:/NO2,3:/Cl, at 4,\,N,!d,N,!Ph,-1:/_, at -3,\,N,/!2'CN,!2
+<30,Ph,1:/NO2,3:/Cl, at 4,!,N,!d,N,!Ph,-1:?, at -3,!,N,/!2'CN,!2
;
%------------------------------------------------------------------------------
CAT:synthetic;EN:Erythrosine;MW:835.9;EXA:1
:
-<30,Ph,3'9=?6,8'13'16=dl,10:O,-2:?O,1'5'12'14:/I, at 7,\,Ph,-1:/COOH,6:/OH
+<30,Ph,3'9=?6,8'13'16=dl,10:O,-2:?O,1'5'12'14:/I, at 7,!,Ph,-1:/COOH,6:/OH
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Sudan red 1;MW:248.28;EXA:1
+CAT:pigment;EN:Sudan red 1;MW:248.28;EXA:1
:
-<30,Ph,1=Ph,4:/OH, at 3,\,N,!d,N,!Ph
+<30,Ph,1=Ph,4:/OH, at 3,!,N,!d,N,!Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Basic blue 1;MW:319.86;EXA:1
+CAT:pigment;EN:Basic blue 1;MW:319.86;EXA:1
:
<30,Ph,3=Ph,6=Ph,2:S,5:N,8'13:/N?!,2:p_, at 2,@(3.5'1.5),Cl,n_^15
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Disperse red 11;MW:268.274;EXA:1
+CAT:pigment;EN:Disperse red 11;MW:268.274;EXA:1
:
<30,Ph,3=?6,-3=dr,9=Ph,7'10:?O,-1'-4:/NH2,-2:/O!
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Disperse red 60;MW:331.326;EXA:1
+CAT:pigment;EN:Disperse red 60;MW:331.326;EXA:1
:
<30,Ph,3=?6,-3=dr,9=Ph,7'10:?O,-1'-4:/NH2,-2:/O!'Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Disperse violet 26;MW:422.438;EXA:1
+CAT:pigment;EN:Disperse violet 26;MW:422.438;EXA:1
:
<30,Ph,3=?6,-3=dr,9=Ph,7'10:?O,-1'-4:/NH2,{-2>-30'-3>30}:/O!'Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Vat blue 1;MW:262.27;EXA:1
+CAT:pigment;EN:Vat blue 1;MW:262.27;EXA:1
:
-<30,Ph,3=?5, at 8,\\,?5,-3=dr,-3=Ph,7'14:NH,9'11:?O
+<30,Ph,3=?5, at 8,!d,?5,-3=dr,-3=Ph,7'14:NH,9'11:?O
;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:PFOA;MW:414.07;EXA:1
+:
+0,0,0,0,0,0,0,?O,-60,OH,{1^-90'1:7}:/F,{1:7}:/F^180
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:PFOS;MW:500.13;EXA:1
+:
+0,0,0,0,0,0,0,0,S,?O,?O^-180,-.1,OH,{1^-90,1:8}:/F,{1:8}:/F^180
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:PFHxS;MW:400.12;EXA:1
+:
+0,0,0,0,0,0,S,?O,?O^-180,-.1,OH,{1^-90'1:6}:/F,{1:6}:/F^180
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:GenX;MW:330.05;EXA:1
+:
+0,0,0,O,0,0`1,?O,-60,OH,{1^-90,1:3}:/F,{1:3'5}:/F^180,5:/?F?F!F
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:FOSA;MW:499.15;EXA:1
+:
+0,0,0,0,0,0,0,0,S,?O,?O^-180,-.1,NH2,{1^-90'1:8}:/F,{1:8}:/F^180
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:8,2-FTOH;MW:464.12;EXA:1
+:
+0,0,0,0,0,0,0,0,-60,60,OH,{1^-90'1:8}:/F,{1:8}:/F^180
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:6,2-FTS;MW:428.16;EXA:1
+:
+0,0,0,0,0,0,-60,60,S,?O,?O^-180,-.1,OH,{1^-90'1:6}:/F,{1:6}:/F^180
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:PFOPA;MW:500.13;EXA:1
+:
+0,0,0,0,0,0,0,0,P,?O,/OH^-179.8,-.1,OH,{1^-90'1:8}:/F,{1:8}:/F^180
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:6,6-FPi;MW:702.06;EXA:1
+:
+0,0,0,0,0,0,P,0,0,0,0,0,0,7^180:?O,7`1.5:/OH,
+ {1^-90,1:6'8:13,13^90,13^-90}:/F,{1:6'8:12}:/F^180
+;
+%------------------------------------------------------------------------------
+CAT:pfas;EN:9Cl-PF3ONS;MW:532.58;EXA:1
+:
+0,0,0,0,0,0,O,0,0,0,S,?O,?O^-180,-.1,OH,
+ {1:6'8'9}:/F,{1:6'8'9}:/F^180,1^-90:/Cl
+;
%==============================================================================
CAT:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1
:
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??,
- @4,*\^15,NH!,?O!,*/NH2,!Ph,-3:/OH
+ @4,15~wf,NH!,?O!,*/NH2,!Ph,-3:/OH
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Ampicillin;MW:349.405;EXA:1
:
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??,
- @4,*\^15,NH!,?O!,/*NH2,!Ph
+ @4,15~wf,NH!,?O!,/*NH2,!Ph
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Penicillin G;MW:334.4;EXA:2
:
-<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??, at 4,*\^15,NH!,?O!2,Ph
+<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??, at 4,15~wf,NH!,?O!2,Ph
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Penicillin V;MW:350.3895;EXA:1
:
-<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??, at 4,*\^15,NH!,?O!2,O,!Ph
+<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??, at 4,15~wf,NH!,?O!2,O,!Ph
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1
:
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??,
- @4,*\^15,N,!d,!,?7,-7:N
+ @4,15~wf,N,!d,!,?7,-7:N
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Nafcillin;MW:414.4748;EXA:1
:
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??,
- @4,*\^15,NH!,?O,!Ph,-2=Ph,-9:/O!2
+ @4,15~wf,NH!,?O,!Ph,-2=Ph,-9:/O!2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Oxacillin;MW:401.4363;EXA:1
:
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??,
- @4,*\^15,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:/_, at -1,-24,Ph
+ @4,15~wf,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:?, at -1,-24,Ph
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Cloxacillin;MW:435.8813;EXA:1
:
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??,
- @4,*\^15,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:/_, at -1,-24,Ph,-5:/Cl
+ @4,15~wf,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:?, at -1,-24,Ph,-5:/Cl
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Dicloxacillin;MW:470.3264;EXA:1
:
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??,
- @4,*\^15,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:/_,-1^-24:/Ph'(2'6:/Cl)
+ @4,15~wf,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:?,-1^-24:/Ph'(2'6:/Cl)
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Cefalexin;MW:347.3889;EXA:1
:
-<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,6:/_,
- @4,*\^15,NH!,?O!,*/NH2,!Ph
+<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,6:?,
+ @4,15~wf,NH!,?O!,*/NH2,!Ph
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Cefalonium;MW:458.5107;EXA:1
:
-<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15, at 5,\*,?O!,O,n_^40,
- @4,*\^15,NH!,?O!2,?5,-1'-3=dl,-4:S, at 6,\,!,|,Ph,1:N,1:p_^180,4:/?O!'NH2
+<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15, at 5,!z,?O!,O,n_^40,
+ @4,15~wf,NH!,?O!2,?5,-1'-3=dl,-4:S, at 6,!2,|,Ph,1:N,1:p_^180,4:/?O!'NH2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Cefazorin;MW:454.51;EXA:2
:
<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1^15:?O,5:/*COOH,
- @4,*\^15,NH!,?O!2,?5,-2'-4=dl,-1'-2'-3'-5:N,
- @6,\,!,S,!,?5,-3'-5=dl,-1:S,-2:/_,-3'-4:N
+ @4,15~wf,NH!,?O!2,?5,-2'-4=dl,-1'-2'-3'-5:N,
+ @6,!2,S,!,?5,-3'-5=dl,-1:S,-2:?,-3'-4:N
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Cefoperazone;MW:645.67;EXA:1
:
<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,
- @4,*\^15,NH!,?O!,/*Ph'(4:/OH),!NH!,?O!,?6,-3'-6:N,-4'-5:?O,-3:/!,
- @6,\,!,S,!,?5,-3'-5=dl,-1:/_,-1'-2'-3'-4:N,
+ @4,15~wf,NH!,?O!,/*Ph'(4:/OH),!NH!,?O!,?6,-3'-6:N,-4'-5:?O,-3:/!,
+ @6,!2,S,!,?5,-3'-5=dl,-1:?,-1'-2'-3'-4:N,
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Cefquinome;MW:528.6;EXA:1
:
-<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15, at 5,\*,?O!,O,n_^40,
- @4,*\^15,NH!,?O!,//N!'O!,!,?5,-2'-5=dl,-3:S,-1:N,-2:/NH2,
- @6,\,!Ph,-2=?6,-10:N,-10:p_^180
+<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15, at 5,!z,?O!,O,n_^40,
+ @4,15~wf,NH!,?O!,//N!'O!,!,?5,-2'-5=dl,-3:S,-1:N,-2:/NH2,
+ @6,!2,Ph,-2=?6,-10:N,-10:p_^180
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:1
:
<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,
- @4,*\^15,NH!,?O!,//N!'O!,!,?5,-2'-5=dl,-3:S,-1:N,-2:/NH2,
- @6,\,!,S,!,?O!,?5,-1'-3=dl,-4:O
+ @4,15~wf,NH!,?O!,//N!'O!,!,?5,-2'-5=dl,-3:S,-1:N,-2:/NH2,
+ @6,!2,S,!,?O!,?5,-1'-3=dl,-4:O
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Cefuroxime;MW:424.3852;EXA:1
:
<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,
- @4,*\^15,NH!,?O!,//N!'O!,!,?5,-1'-3=dl,-4:O, at 6,\,!O!,?O!,NH2
+ @4,15~wf,NH!,?O!,//N!'O!,!,?5,-1'-3=dl,-4:O, at 6,!2,O!,?O!,NH2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Apramycin;MW:539.58;EXA:1
:
-<30,?6,3=?6,2'10:O, at 1,\*,O,60~zb,?6, at 9,\*,O,-60~zb,?6,-5:O,
+<30,?6,3=?6,2'10:O, at 1,!z,O,60~zb,?6, at 9,!z,O,-60~zb,?6,-5:O,
7'13'*14'*-1'-2:*/OH,*6'15'17'*-3:*/NH2,8:*/NH!^-20,-4:*/!OH,{*3^-60,4^60}:*/H
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Gentamycin;MW:477.596;EXA:1
:
-<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\*,O,0~zb,?6,-5:O,2'4'*20:*/NH2,6:*/OH,
- 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:*/?!'NH!
+<-30,?6, at 1,!z,O,0~zb,?6,-5:O, at 5,!z,O,0~zb,?6,-5:O,2'4'*20:*/NH2,6:*/OH,
+ 11:*/OH^-35,11:?z^35,12:*/NH!,13:/*OH,17:*/?!'NH!
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Kanamycin;MW:484.499;EXA:1
:
-<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\,O,0,?6,-5:O,
+<-30,?6, at 1,!z,O,0~zb,?6,-5:O, at 5,!,O,0,?6,-5:O,
2'4'12:*/NH2,*6'11'13'18'*19'20:/*OH,10:*/!OH,17:*/!NH2
;
%------------------------------------------------------------------------------
@@ -1209,20 +1259,20 @@
CAT:antibiotics;EN:Neomycin;MW:614.644;EXA:1
:
<30,?6,3:O,2:/*!NH2,1'*6:*/OH,5:*/NH2,
- @4,*\,O,!wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15,
- @-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt,
- @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2'*-3:*/OH,-4:/*!NH2>60
+ @4,!w,O,!wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15,
+ @-1,!z,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt,
+ @-2,!z^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2'*-3:*/OH,-4:/*!NH2>60
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Streptmycin;MW:581.574;EXA:2
:
-<54,?5,3:O,4:/*_,5:/OH^45, at 1,\*,O,-24~wb,?6,-5:O, at 2,*\,O,24~zb,?6,
+<54,?5,3:O,4:?z,5:/OH^45, at 1,!z,O,-24~wb,?6,-5:O, at 2,!w,O,24~zb,?6,
5:/!dO^-48,10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!,{17^-18'19}:*/NH!'?NH'!NH2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Streptmycin-H2O;MW:599.574;EXA:-
:
-<54,?5,3:O,4:/*_,5:/OH^60, at 1,\*,O,-24~wb,?6,-5:O, at 2,*\,O,24~zb,?6,
+<54,?5,3:O,4:?z,5:/OH^60, at 1,!z,O,-24~wb,?6,-5:O, at 2,!w,O,24~zb,?6,
@5,-18,/OH^15,45,OH,10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!,
{17^-18'19}:*/NH!'?NH'!NH2
;
@@ -1229,7 +1279,7 @@
%------------------------------------------------------------------------------
CAT:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1
:
-<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35, at 1,\*,O,-24~wb,?6,-5:O, at 2,*\,O,24~zb,?6,
+<54,?5,3:O,4:?z,5:/!OH^-48,5:/*OH^35, at 1,!z,O,-24~wb,?6,-5:O, at 2,!w,O,24~zb,?6,
10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!,{17^-18'19}:*/NH!'?NH'!NH2
;
%------------------------------------------------------------------------------
@@ -1236,12 +1286,12 @@
CAT:antibiotics;EN:Spectinomycin;MW:332.35;EXA:1
:
<30,?6,3'9=?6,7=zf,11=wb,7'10'14:O,9^60:*/H,11:?O,{1'*5'8^-60}:*/OH,
- 13:/*_,2'6:*/NH!
+ 13:?z,2'6:*/NH!
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Tobramycin;MW:467.51;EXA:1
:
-<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\,O,0,?6,-5:O,
+<-30,?6, at 1,!z,O,0~zb,?6,-5:O, at 5,!,O,0,?6,-5:O,
2'4'12'*20:*/NH2,*6'11'13'18:/*OH,10:*/!OH,17:*/!NH2
;
%------------------------------------------------------------------------------
@@ -1248,55 +1298,55 @@
CAT:antibiotics;EN:Spiramycin;MW:843.1;EXA:1
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
- 12'14=dl,2:O,{1'10^-30}:/*_,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO,
- @-6,\*^-30,O,!wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##,
- @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##,
- @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35'-3}:*/OH,{-2^-35'-4}:/*_,##,
+ 12'14=dl,2:O,{1'10^-30}:?z,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO,
+ @-6,!z^-30,O,!wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:?w,##,
+ @7,!z,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:?w,##,
+ @-3,!z`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35'-3}:*/OH,{-2^-35'-4}:?z,##,
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
- 12'14=dl,2:O,{1'10^-30}:/*_,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO,
- @-6,\*^-30,O,!wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##,
- @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-4:*/_,-1'-3:/*OH,##,
+ 12'14=dl,2:O,{1'10^-30}:?z,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO,
+ @-6,!z^-30,O,!wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:?w,##,
+ @7,!z,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-4:?w,-1'-3:/*OH,##,
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Josamycin;MW:827.995;EXA:1
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
- 12'14=dl,2:O,1:/*_,3:?O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*O!'?O!^-25,8:/*!'!dO,
- @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##,
- @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35'-4}:/*_,##,
- @-3,*\,O,60,?O,60,-60,/_,!,
+ 12'14=dl,2:O,1:?z,3:?O,10:?z,6:/*O!>vt,-6:/*OH,5:/*O!'?O!^-25,8:/*!'!dO,
+ @7,!z,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:?w,##,
+ @-3,!z`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35'-4}:?z,##,
+ @-3,!w,O,60,?O,60,-60,?,!,
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Leucomycin A5;MW:771.942;EXA:1
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
- 12'14=dl,2:O,1:/*_,3:?O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*OH,8:/*!'!dO,
- @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##,
- @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35'-4}:/*_,##,
- @-3,*\,O,60,?O,60,-60,60,
+ 12'14=dl,2:O,1:?z,3:?O,10:?z,6:/*O!>vt,-6:/*OH,5:/*OH,8:/*!'!dO,
+ @7,!z,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:?w,##,
+ @-3,!z`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35'-4}:?z,##,
+ @-3,!w,O,60,?O,60,-60,60,
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Erythromycin;MW:733.93;EXA:1
+CAT:antibiotics;EN:Erythromycin;MW:733.93;EXA:2
:
<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
- 14:O,13:/*!,1'9:?O,{*2'4'6^-35'8'*10'12^35}:/*_,
+ 14:O,13:/*!,1'9:?O,{*2'4'6^-35'8'*10'12^35}:?z,
{6^35'11'12^-35}:*/OH,
- @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:/_,4:/*OH,3^-35:/*O!,##,
- @$5,\*^30`1.7,O,!zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?!
+ @$3,!z,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:?,4:/*OH,3^-35:/*O!,##,
+ @$5,30~zf`1.7,O,!zb,|,?6`.7,6:O,#.5,5:?z,2:*/OH,3:/*N?!
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Emamectine;MW:886.133;EXA:1
:
-<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60,
+<24,?6,6=?5,3=dl,9:O,2:*/OH,3:?,6:/*OH^-60,
@5,#1.04,6,?O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7,
-1'-3'-7=dl,-11--(-10)=?6, at -2,?6,-6=wf,-1=zb,-5=dl,
- -1'-6:O,-3:*/_, at -2,\,*/_,!2,
- 17:/_,19:/*_, at 18,\,O!,?6`.7,-1:O,#.5,-2:*/_,-4:*/O!,##,
- @-3,\,O,60,?6`.7,-5:O,#.5,-4:*/_,-3:/*NH!,-2:*/O!
+ -1'-6:O,-3:?w, at -2,!,?w,!2,
+ 17:?,19:?z, at 18,!,O!,?6`.7,-1:O,#.5,-2:?w,-4:*/O!,##,
+ @-3,!,O,60,?6`.7,-5:O,#.5,-4:?w,-3:/*NH!,-2:*/O!
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Spinosad;MW:731.968;EXA:2
@@ -1304,83 +1354,83 @@
<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##,
5=?5,-1=dl,{-2^60'-3^-35}:/*H,-3=?6,-4=dl,
{-1^35'*-2^-60}:*/H,-2=?5,2:O,{3^25,7^-25}:?O,1:*/!,
- @-2,\*,O,66~zb,?6`.7,-1:O,#.5,-2:*/_,{*-3'-4'-5}:*/O!,8:*/_,5^-65:*/H,##,
- @9,\*,O,!zb,|,?6`.7,6:O,#.5,5:/*_,4:*/N?!
+ @-2,!z,O,66~zb,?6`.7,-1:O,#.5,-2:?w,{*-3'-4'-5}:*/O!,8:?w,5^-65:*/H,##,
+ @9,!z,O,!zb,|,?6`.7,6:O,#.5,5:?z,4:*/N?!
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Natamycin;MW:665.733;EXA:1
+CAT:antibiotics;EN:Natamycin;MW:665.733;EXA:2
:
<-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60,
60,60,-60,60,-60,60,-60,60,60,-60,&1,##,12--13=?6,
2'4'6'8'20=dl,11=zb,23:O,-2:/*OH,-3:*/COOH,
- 18=?3,-1=wb,-2=wf,-1:O,22:?O,24:*/_,{14^60'16}:*/OH,
- @10,*\^15,O,90,?6`.7,-1:O,#.5,-3'*-5:*/OH,-4:/*NH2,-2:/*_
+ 18=?3,-1=wb,-2=wf,-1:O,22:?O,24:?w,{14^60'16}:*/OH,
+ @10,15~wf,O,90,?6`.7,-1:O,#.5,-3'*-5:*/OH,-4:/*NH2,-2:?z
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Tylocin;MW:916.10;EXA:1
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
- 12'14=dl,2:O,1:/*!,5:/*OH,3:?O,10:/*_,6:/*_,-6:?O,-3:/_,8:/*!'!dO,
- @-1,*\,-60,O,0~wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,-1'-2:/*O!,##,
- @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##,
- @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35'-3}:*/OH,{-2^-35'-4}:/*_,##,
+ 12'14=dl,2:O,1:/*!,5:/*OH,3:?O,10:?z,6:?z,-6:?O,-3:?,8:/*!'!dO,
+ @-1,!w,-60,O,0~wb,?6`.7,-5:O,#.5,-3:/*OH,-4:?w,-1'-2:/*O!,##,
+ @7,!z,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:?w,##,
+ @-3,!z`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35'-3}:*/OH,{-2^-35'-4}:?z,##,
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Tilmicosin;MW:869.133;EXA:2
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
- 12'14=dl,2:O,1:/*!,5:/*OH,3'11:?O,6'10:/*_,14:/_,
- @-1,*\,-60,O,0~zb,?6`.7,-5:O,#.5,-1'-2:*/O!,-3:*/OH,-4:/*_,##,
- @7,\*,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1'-3:/*OH,-4:*/_,##,
- @8,\*,!2,?6`.7,-6:N,#.5,-2'-4:*/_
+ 12'14=dl,2:O,1:/*!,5:/*OH,3'11:?O,6'10:?z,14:?,
+ @-1,!w,-60,O,0~zb,?6`.7,-5:O,#.5,-1'-2:*/O!,-3:*/OH,-4:?z,##,
+ @7,!z,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1'-3:/*OH,-4:?w,##,
+ @8,!z,!2,?6`.7,-6:N,#.5,-2'-4:?w
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:1
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
- @8,\*,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##,
- 5'13=dl,15=?3,-2=wf,-1=wb,-1:O,3:O,2:/*!,4'12:?O,7'9'*11:*/_,1:/*OH^-80,
- @1,*\,!,O,!wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,-1'-2:/O!
+ @8,!z,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:?w,##,
+ 5'13=dl,15=?3,-2=wf,-1=wb,-1:O,3:O,2:/*!,4'12:?O,7'9'*11:?w,1:/*OH^-80,
+ @1,!w,!,O,!wb,?6`.7,-5:O,#.5,-3:/*OH,-4:?w,-1'-2:/O!
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Chlortetracyclin;MW:478.88;EXA:1
:
-<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:*/_^-35,2:/Cl,
+<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:?w^-35,2:/Cl,
{5'7~zf^35'13~wf^60'14'16}:/OH,15:*/N?!,17:/?O!'NH2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Oxytetracyclin;MW:460.434;EXA:2
:
-<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:*/_^-35,11:*/OH,
+<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:?w^-35,11:*/OH,
{5'7~zf^35'13~wf^60'14'16}:/OH,15:*/N?!,17:/?O!'NH2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Tetracyclin;MW:444.435;EXA:1
:
-<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:*/_^-35,
+<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:?w^-35,
{5'7~zf^35'13~wf^60'14'16}:/OH,15:*/N?!,17:/?O!'NH2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Doxycyclin;MW:444.43;EXA:1
:
-<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:*/_,
+<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:?w,
{5'13~wf^60'11~wf'14'16}:/OH,15:*/N?!,17:/?O!'NH2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Tiamulin;MW:493.74;EXA:1
:
-<-45.5,?8,-3=?5, at 8,#.8,-210~zf,/_^60,45,56,##,&6~zb,
- {3^-45'5'8}:*/_, at 3,\*^30,!d,4:/*OH,11:?O,7:*/H^60,
+<-45.5,?8,-3=?5, at 8,#.8,-210~zf,?^60,45,56,##,&6~zb,
+ {3^-45'5'8}:?w, at 3,30~zf,!d,4:/*OH,11:?O,7:*/H^60,
@1,15,O!,?O!2,S,60,60,-60,N?2,!2
;
%------------------------------------------------------------------------------
CAT:antibiotics;EN:Rifampicin;MW:822.94;EXA:2
:
-<30,Ph,6:/_^30,5:/OH,-6=?5,-3:O,-8=?6,-2'-4=dl,-1'-4:/OH,
- #1, at -2,\,NH,60,-60,60~dl,60,60~dl,-60,
+<30,Ph,6:?^30,5:/OH,-6=?5,-3:O,-8=?6,-2'-4=dl,-1'-4:/OH,
+ #1, at -2,!,NH,60,-60,60~dl,60,60~dl,-60,
60,-60,60,60,-60,60,-53,66,-53~dl,66`1.2,O,##,&$8,
- ||,9'15:?O,16:/_,{20'24^30}:*/_,21'23:/*OH,{8^60'22'26^30}:/*_,
- -4:/*O!, at -6,-30,O!,?O!,@$11,\,!d,N,!,|,?6,1:N,4:N?
+ ||,9'15:?O,16:?,{20'24^30}:?w,21'23:/*OH,{8^60'22'26^30}:?z,
+ -4:/*O!, at -6,-30,O!,?O!,@$11,!,!d,N,!,|,?6,1:N,4:N?
;
%==============================================================================
CAT:pesticide;EN:BHC;MW:290.83;EXA:1
@@ -1390,43 +1440,43 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:pp-DDT;MW:354.49;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,/?Cl?Cl!Cl,!Ph,-3:/Cl
+<30,Ph,6:/Cl, at 3,!,/?Cl?Cl!Cl,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:op-DDT;MW:354.49;EXA:-
:
-<30,Ph,4:/Cl, at 3,\,/?Cl?Cl!Cl,!Ph,-3:/Cl
+<30,Ph,4:/Cl, at 3,!,/?Cl?Cl!Cl,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:pp-DDD;MW:320;EXA:-
+CAT:pesticide;EN:pp-DDD;MW:320;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,/?Cl!Cl,!Ph,-3:/Cl
+<30,Ph,6:/Cl, at 3,!,/?Cl!Cl,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:pp-DDE;MW:318;EXA:-
+CAT:pesticide;EN:pp-DDE;MW:318;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,//?Cl!Cl,!Ph,-3:/Cl
+<30,Ph,6:/Cl, at 3,!,//?Cl!Cl,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:XMC;MW:179.2;EXA:-
+CAT:pesticide;EN:XMC;MW:179.2;EXA:1
:
-<30,Ph,1'5:/_, at 3,\,O!,?O!,NH!
+<30,Ph,1'5:?, at 3,!,O!,?O!,NH!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Acrinathrin;MW:541.45;EXA:1
:
-<-30,?3,{2^-35,*2^35}:*/_,
- @1,\,!d,!,?O,!O!,/?F?F!F,!,?F?F!F, at 3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
+<-30,?3,{2^-35,*2^35}:?w,
+ @1,!,!d,!,?O,!O!,/?F?F!F,!,?F?F!F, at 3,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Azaconazole;MW:300.139;EXA:1
:
-<30,Ph,4'6:/Cl, at 3,\,!2,?5,-2'-4=dl,-2'-4'-5:N, at 7,?5,-1'-4:O
+<30,Ph,4'6:/Cl, at 3,!3,?5,-2'-4=dl,-2'-4'-5:N, at 7,?5,-1'-4:O
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Acetochlor;MW:269.769;EXA:1
:
-<30,Ph,2:/_,4:/!, at 3,\,N,/?O!2'Cl,!2,O!2
+<30,Ph,2:?,4:/!, at 3,!,N,/?O!2'Cl,!2,O!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Atrazine;MW:215.7;EXA:1
@@ -1456,22 +1506,22 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Uninnazole-P;MW:291.779;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,!d,!,/OH,!,??!, at 8,\,|,?5,2'4=dl,1'2'4:N
+<30,Ph,6:/Cl, at 3,!,!d,!,/OH,!,??!, at 8,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Esprocarb;MW:265.4;EXA:1
:
-<30,Ph, at 3,\,!S!,?O!,N?2!,?!,?!
+<30,Ph, at 3,!2,S!,?O!,N?2,!,?!,?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Ethalfluralin;MW:333.3;EXA:1
:
-<30,Ph,1'3:/NO2,5:/?F?F!F, at 2,\`1.1,/!,N,!2,/_,!d
+<30,Ph,1'3:/NO2,5:/?F?F!F, at 2,!`1.1,/!,N,!2,?,!d
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:1
:
-<30,Ph, at 5,\,O,!Ph, at 10,\,O!3,??,!Ph,-3:/O!2
+<30,Ph, at 5,!,O,!Ph, at 10,!,O!3,??,!Ph,-3:/O!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Endrin;MW:380.91;EXA:1
@@ -1482,38 +1532,38 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:1
:
-<30,Ph,4'6:/Cl,1:/O'!?!, at 3,\,|,?5,2=dl,1'2:N,4:O,5:?O,3:/??!
+<30,Ph,4'6:/Cl,1:/O'!?!, at 3,!,|,?5,2=dl,1'2:N,4:O,5:?O,3:/??!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Oxadixyl;MW:278.3;EXA:1
:
-<30,Ph,2'4:/_, at 3,\,N,!1,?O!2,O!, at 7,\,|,?5,1:N,2:O,5:?O
+<30,Ph,2'4:?, at 3,!,N,!1,?O!2,O!, at 7,!,|,?5,1:N,2:O,5:?O
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:1
:
-<30,Ph,6:/?F?F!F,4:/Cl, at 3,\,O,!Ph,-3:/NO2,-4:/O!2
+<30,Ph,6:/?F?F!F,4:/Cl, at 3,!,O,!Ph,-3:/NO2,-4:/O!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cafenstrole;MW:350.4;EXA:1
:
-<30,Ph,2'4'6:/_, at 3,\,S?O?O,!,|,?5,2'5=dl,2'4'5:N,-2:/?O!'N?'!2
+<30,Ph,2'4'6:?, at 3,!,S?O?O,!,|,?5,2'5=dl,2'4'5:N,-2:/?O!'N?'!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:1
:
-<30,Ph,4:/F,6:/Cl, at 1,\,!,/Cl,!,?O!,O!2,
- @3,\,|,?5,4=dl,1'3'5:N,-4:?O,-3:/?F!F,-2:/_
+<30,Ph,4:/F,6:/Cl, at 1,!2,/Cl,!,?O!,O!2,
+ @3,!,|,?5,4=dl,1'3'5:N,-4:?O,-3:/?F!F,-2:?
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Carboxin;MW:235.301;EXA:1
:
-<30,?6,3=dl,2:S,5:O,4:/_, at 3,\,?O,!NH!,Ph
+<30,?6,3=dl,2:S,5:O,4:?, at 3,!,?O,!NH!,Ph
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:1
:
-<30,Ph,4=Ph,10:N,2'6:/Cl, at 7,\,O,!Ph,-3:/F
+<30,Ph,4=Ph,10:N,2'6:/Cl, at 7,!,O,!Ph,-3:/F
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Quitozene;MW:295.3;EXA:1
@@ -1523,53 +1573,73 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:1
:
-<30,Ph, at 3,\,/?O!'O!,!d,N,!O!, at 4,\,!,O,!Ph,-1:/_
+<30,Ph, at 3,!,/?O!'O!,!d,N,!O!, at 4,!2,O,!Ph,-1:?
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Clomazone;MW:239.7;EXA:1
:
-<30,Ph,2:/Cl, at 3,\,!,|,?5,1:N,2:O,-2:??,-1:?O
+<30,Ph,2:/Cl, at 3,!2,|,?5,1:N,2:O,-2:??,-1:?O
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:1
:
-<18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/?F?F!F,2:/!O!2,3:/Ph'(-3:/Cl)
+<18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/?F?F!F,2:/!O'!2,3:/Ph'(-3:/Cl)
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Chlorfenson;MW:303.153;EXA:1
:
-<30,Ph, at 3,\,O!,S?O?O,!Ph,6'12:/Cl
+<30,Ph, at 3,!,O!,S?O?O,!Ph,6'12:/Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Chlorpropham;MW:213.7;EXA:1
:
-<30,Ph,6:/Cl, at 4,\,NH!,?O!,O,!?!
+<30,Ph,6:/Cl, at 4,!,NH!,?O!,O,!?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Chlorbenside;MW:269.183;EXA:1
:
-<30,Ph, at 3,\,S,!2,Ph,6'12:/Cl
+<30,Ph, at 3,!,S,!2,Ph,6'12:/Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:1
:
-<30,Ph, at 3,\,/OH^-35,/?O!'O!2^30>lr,!Ph,6'11:/Cl
+<30,Ph, at 3,!,/OH^-35,/?O!'O!2^30>lr,!Ph,6'11:/Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:1
:
-<30,Ph,1:/Cl,3:/_, at 5,\,?O,60,NH!, at 4,\,NH!,?O!,<24,?5,-1'-3=db,-3'-4:N,-2:/Br,
+<30,Ph,1:/Cl,3:?, at 5,!,?O,60,NH!, at 4,!,NH!,?O!,<24,?5,-1'-3=db,-3'-4:N,-2:/Br,
@-4,24,Ph,-5:N,-1:/Cl
;
%------------------------------------------------------------------------------
+CAT:pesticide;EN:Chlorothalonil;MW:265.9;EXA:1
+:
+<30,Ph,4'6:/CN,1'2'3'5:/Cl
+;
+%------------------------------------------------------------------------------
+CAT:pesticide;EN:Chlorothalonil-4-Hydroxy;MW:247.5;EXA:-
+:
+<30,Ph,4'6:/CN,1'2'5:/Cl,3:/OH
+;
+%------------------------------------------------------------------------------
+CAT:pesticide;EN:Chlornitrofen;MW:318.5;EXA:1
+:
+<30,Ph,6:/NO2, at 3,!,O,!,Ph,-1'-3'-5:/Cl
+;
+%------------------------------------------------------------------------------
+CAT:pesticide;EN:Fthalide;MW:271.9;EXA:1
+:
+<30,Ph,3=?5,8:O,9:?O,1'2'5'6:/Cl
+;
+%------------------------------------------------------------------------------
CAT:pesticide;EN:Azoxystrobin;MW:403.4;EXA:1
:
-<30,Ph,2:/CN, at 3,\,O,!Ph,-1'-3:N, at -4,\,O,!Ph, at -5,\,/?O!'O!,!d,!O!
+<30,Ph,2:/CN, at 3,!,O,!Ph,-1'-3:N, at -4,!,O,!Ph, at -5,!,/?O!'O!,!d,!O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Thiuram;MW:240.43;EXA:1
:
-<30,!,N?!,//S,!,S,!,S,!,//S,!,N?!
+<30,!,N?!,?S,!,S,!,S,!,?S,!,N?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Probenazole;MW:223.25;EXA:1
@@ -1579,28 +1649,28 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Penflufen;MW:317.41;EXA:1
:
-<30,Ph, at 3,\,NH!,?O!,?5,-1'-4=db,-2'-3:N,-2'-4:/_,-1:/F, at 4,\,/_,60,!?!
+<30,Ph, at 3,!,NH!,?O!,?5,-1'-4=db,-2'-3:N,-2'-4:?,-1:/F, at 4,!,?,60,!?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:MCPA;MW:200.62;EXA:1
:
-<30,Ph,1:/Cl,5:/_,4:/O!2'COOH
+<30,Ph,1:/Cl,5:?,4:/O!2'COOH
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Asulam;MW:230.2;EXA:1
:
-<30,Ph,1:/NH2, at 3,\,S?O?O,!NH!,?O!,O!
+<30,Ph,1:/NH2, at 3,!,S?O?O,!NH!,?O!,O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Imazosulfuron;MW:412.81;EXA:1
:
<-11.8,?6,3=?5,1'5'7'9=db,4'7:N,8:/Cl,
- @-1,\,S?O?O,!NH!,?O,!NH!,Ph,-1'-5:N,-2'-4:/O!
+ @-1,!,S?O?O,!NH!,?O,!NH!,Ph,-1'-5:N,-2'-4:/O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Triaziflam;MW:333.4;EXA:1
:,
-<30,Ph,2'6:/_, at 4,\,O!2,?!,NH!,Ph,-1'-3'-5:N,-2:/NH2,-4:/??'!F
+<30,Ph,2'6:?, at 4,!,O!2,?!,NH!,Ph,-1'-3'-5:N,-2:/NH2,-4:/??'!F
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Trichlopyr;MW:256.47;EXA:1
@@ -1610,13 +1680,13 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:1
:,
-<6,?5,3'5=db,1'2:N,2:/_,5:/Cl, at 3,\,S?O?O,!NH!,?O,!NH!,Ph,-2'-4:/O!,4:/?O!'O!
+<6,?5,3'5=db,1'2:N,2:?,5:/Cl, at 3,!,S?O?O,!NH!,?O,!NH!,Ph,-2'-4:/O!,4:/?O!'O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Flupoxam;MW:460.8;EXA:1
:
-<30,Ph,4:/Cl, at 1,\,?5,-2'-4=db,-2'-4'-5:N,-1:/Ph,-3:/?O!'NH2,
- @3,\,!,O!2,/F^35,/F^-35,!,?F?F!F
+<30,Ph,4:/Cl, at 1,!,?5,-2'-4=db,-2'-4'-5:N,-1:/Ph,-3:/?O!'NH2,
+ @3,!2,O!2,/F^35,/F^-35,!,?F?F!F
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cyanazine;MW:240.7;EXA:1
@@ -1626,48 +1696,48 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Diethofencarb;MW:267.3;EXA:1
:
-<30,Ph, at 4,\,NH!,?O!,O,!?!,1'6:/O!2
+<30,Ph, at 4,!,NH!,?O!,O,!?!,1'6:/O!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:1
:
-<30,Ph,4'6:/Cl, at 3,\,O,!Ph, at -4,\,O,!?!,?O,!O!
+<30,Ph,4'6:/Cl, at 3,!,O,!Ph, at -4,!,O,!?!,?O,!O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:1
:
-<-30,?3,{2^-35'*2^35}:*/_, at 1,\,!d,/?F?F!F,!Cl, at 3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
+<-30,?3,{2^-35'*2^35}:?w, at 1,!,!d,/?F?F!F,!Cl, at 3,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:1
:
-<30,Ph,1:/CN,4:/F, at 3,\,O,!Ph, at -3,\,O,!?!,?O!,O,!4
+<30,Ph,1:/CN,4:/F, at 3,!,O,!Ph, at -3,!,O,!?!,?O!,O,!4
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Diphenamid;MW:239.3;EXA:1
:
-<30,Ph, at 3,\,!Ph,-5:/?O!'N?!
+<30,Ph, at 3,!2,Ph,-5:/?O!'N?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cyfluthrin;MW:434.3;EXA:1
:
-<-30,?3,{2^-35'*2^35}:*/_,
- @1,\,!d,/Cl,!Cl, at 3,\,?O,!O!,/CN,!Ph,-3:/F,-4:/O!'Ph>rl
+<-30,?3,{2^-35'*2^35}:?w,
+ @1,!,!d,/Cl,!Cl, at 3,!,?O,!O!,/CN,!Ph,-3:/F,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Diflufenican;MW:394.29;EXA:1
:
-<30,Ph,1'5:/F, at 4,\,NH!,?O,!Ph,6:N,-5:/O!'Ph'(-3:/?F?F!F)
+<30,Ph,1'5:/F, at 4,!,NH!,?O,!Ph,6:N,-5:/O!'Ph'(-3:/?F?F!F)
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cyproconazole;MW:291.8;EXA:1
:
-<30,?3, at 2,\,?!,/OH^30,-90,!,|,<-18,?5,2'4=dl,1'3'5:N,@$5,-30,Ph,-3:/Cl
+<30,?3, at 2,!,?!,/OH^30,-90,!,|,<-18,?5,2'4=dl,1'3'5:N,@$5,-30,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cypermethrin;MW:416.3;EXA:1
:
-<-30,?3,{2^-35'*2^35}:*/_, at 1,\,!d,/Cl,!Cl, at 3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
+<-30,?3,{2^-35'*2^35}:?w, at 1,!,!d,/Cl,!Cl, at 3,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Simazine;MW:201.7;EXA:1
@@ -1682,7 +1752,7 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Dimethenamid;MW:275.8;EXA:1
:
-<-6,?5,3'5=dl,2:S,3'5:/_, at 4,\,N,!,?O!2,Cl,6:/?!2'O!
+<-6,?5,3'5=dl,2:S,3'5:?, at 4,!,N,!,?O!2,Cl,6:/?!2'O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Simetryn;MW:213.3;EXA:1
@@ -1692,34 +1762,34 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Dimepiperate;MW:263.4;EXA:1
:
-<30,Ph, at 3,\,??,!S!,?O!,?6,-6:N
+<30,Ph, at 3,!,??,!S!,?O!,?6,-6:N
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Diazinon;MW:304.35;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,Ph,4'6:N,5:/_,3:/?!
+<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,Ph,4'6:N,5:?,3:/?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Thiobencarb;MW:257.776;EXA:1
:
-<30,Ph,1:/Cl, at 4,\,!S!,?O!,N?2,!2
+<30,Ph,1:/Cl, at 4,!2,S!,?O!,N?2,!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Thiometon;MW:246.34;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,S!3,S!2
+<-30,!O!,P,?S,/O!^160,!,S!3,S!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Thifluzamide;MW:528.08;EXA:1
:
-<-12,?5,3'5=dl,2:S,5:N,3:/?F?F!F,1:/_,
- @4,\,?O,!NH!,<6,Ph,-5'-1:/Br,-3:/O!'?F?F!F
+<-12,?5,3'5=dl,2:S,5:N,3:/?F?F!F,1:?,
+ @4,!,?O,!NH!,<6,Ph,-5'-1:/Br,-3:/O!'?F?F!F
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Dieldrin;MW:380.895;EXA:1
:
<30,?6`1.2,3=?6,6=dl,9=?3,-1:O, at 2,148~wf`1.4,&5~wb,
- @7,*\^145`1.3,&10~zb,{1'2'5'6'12^-210'12^-150}:/Cl
+ @7,145~wf`1.3,&10~zb,{1'2'5'6'12^-210'12^-150}:/Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Aldrin;MW:364.908;EXA:1
@@ -1740,17 +1810,17 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:1
:
-<-6,?5,2'5=dl,1'2'4:N, at 4,\,!3,O!,/F^35,/F^-35,!,?F!F,7:/Ph'(4'6:/Cl)
+<-6,?5,2'5=dl,1'2'4:N, at 4,!4,O!,/F^35,/F^-35,!,?F!F,7:/Ph'(4'6:/Cl)
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Tetradifon;MW:356.038;EXA:1
:
-<30,Ph, at 3,\,S?O?O,!Ph,6'10'11'13:/Cl
+<30,Ph, at 3,!,S?O?O,!Ph,6'10'11'13:/Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Thenylchlor;MW:323.835;EXA:1
:
-<6,?5,2'5=dl,4:S,2:/O!, at 3,\,!,N,7^-15:/Ph'(6'2:/_),!,?O!2,Cl,
+<6,?5,2'5=dl,4:S,2:/O!, at 3,!2,N,7^-15:/Ph'(6'2:?),!,?O!2,Cl,
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Tebuconazole;MW:307.8;EXA:1
@@ -1760,12 +1830,12 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:1
:
-<6,?5,3'5=dl,1'2:N,4:/Cl,5:/!,2:/_, at 3,\,?O!,NH,!2,Ph,-3:/??!
+<6,?5,3'5=dl,1'2:N,4:/Cl,5:/!,2:?, at 3,!,?O!,NH,!2,Ph,-3:/??!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:1
:
-<-30,?3,{2^-35'*2^35}:*/_, at 1,\,!d,/?F?F!F,!Cl, at 3,\,?O!,O!2,|,Ph,2'3'5'6:/F,4:/_
+<-30,?3,{2^-35'*2^35}:?w, at 1,!,!d,/?F?F!F,!Cl, at 3,!,?O!,O!2,|,Ph,2'3'5'6:/F,4:?
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Terbutryn;MW:241.4;EXA:1
@@ -1775,17 +1845,17 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Terbufos;MW:288.42;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!,S!2,S!,??!
+<30,!2,O!,P,?S,/O!2^160>rl,!,S!2,S!,??!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Triadimefon;MW:293.8;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,O!2,?O!,??!, at 8,\,|,?5,2'4=dl,1'2'4:N
+<30,Ph,6:/Cl, at 3,!,O!2,?O!,??!, at 8,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Triazophos;MW:313.31;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!O!,<-12,|,?5,2'5=dl,2'4'5:N,4:/Ph
+<30,!2,O!,P,?S,/O!2^160>rl,!O!,<-12,|,?5,2'5=dl,2'4'5:N,4:/Ph
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Triallate;MW:304.7;EXA:1
@@ -1800,83 +1870,83 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Trifluralin;MW:335.3;EXA:1
:
-<30,Ph,1'3:/NO2,5:/?F?F!F, at 2,\,N,/!2,!3
+<30,Ph,1'3:/NO2,5:/?F?F!F, at 2,!,N,/!2,!3
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Napropamide;MW:271.4;EXA:1
:
-<-30,Ph,4=Ph, at 10,\,O!,?!,?O!,N?2,!2
+<-30,Ph,4=Ph, at 10,!,O!,?!,?O!,N?2,!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:-
+CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:1
:
<30,Ph,5:/NO2,1'3:/?O!'O!'?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Norflurazon;MW:303.7;EXA:-
+CAT:pesticide;EN:Norflurazon;MW:303.7;EXA:1
:
<30,?6,1'5=dl,4'5:N,1:/NH!,3:?O,2:/Cl,4:/Ph'(3:/?F?F!F)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Paclobutrazole;MW:293.795;EXA:-
+CAT:pesticide;EN:Paclobutrazole;MW:293.795;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,!2,/OH,!,??!, at 8,\,|,?5,2'4=dl,1'2'4:N
+<30,Ph,6:/Cl, at 3,!3,/OH,!,??!, at 8,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Picolinafen;MW:376.331;EXA:-
+CAT:pesticide;EN:Picolinafen;MW:376.331;EXA:1
:
-<30,Ph,5:/?F?F!F, at 3,\,O,!Ph,-5:N, at -4,\,?O,!NH!,Ph,-3:/F
+<30,Ph,5:/?F?F!F, at 3,!,O,!Ph,-5:N, at -4,!,?O,!NH!,Ph,-3:/F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bitertanol;MW:337.4;EXA:-
+CAT:pesticide;EN:Bitertanol;MW:337.4;EXA:1
:
-<30,Ph, at 3,\,Ph, at -3,\,O!2,/OH,!,??!, at 14,\,|,?5,2'4=dl,1'2'4:N
+<30,Ph, at 3,!,Ph, at -3,!,O!2,/OH,!,??!, at 14,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bifenox;MW:342.14;EXA:-
+CAT:pesticide;EN:Bifenox;MW:342.14;EXA:1
:
-<30,Ph,4'6:/Cl, at 3,\,O,!Ph,-4:/?O!'O!,-3:/NO2
+<30,Ph,4'6:/Cl, at 3,!,O,!Ph,-4:/?O!'O!,-3:/NO2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:2
:
-<-30,?3,{2^-35'*2^35}:*/_, at 1,\,!d,/Cl,!,?F?F!F, at 3,\,?O,!O!,-60,Ph,-1:/_,-2:/Ph
+<-30,?3,{2^-35'*2^35}:?w, at 1,!,!d,/Cl,!,?F?F!F, at 3,!,?O,!O!,-60,Ph,-1:?,-2:/Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:-
+CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:1
:
-<30,Ph,6:/Cl,4:/F, at 3,\,|,?5,1'4=dl,2'3:N,-3:/_,5:/Cl,
- @-2,\,O!,/F,!F,@$1,\,O!2,?O!,O!2
+<30,Ph,6:/Cl,4:/F, at 3,!,|,?5,1'4=dl,2'3:N,-3:?,5:/Cl,
+ @-2,!,O!,/F,!F,@$1,!,O!2,?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyridaben;MW:364.9;EXA:-
+CAT:pesticide;EN:Pyridaben;MW:364.9;EXA:1
:
-<30,?6,2'4=dl,5'6:N,6:/??!,1:?O,2:/Cl, at -4,\,S,!2,Ph,-3:/??!
+<30,?6,2'4=dl,5'6:N,6:/??!,1:?O,2:/Cl, at -4,!,S,!2,Ph,-3:/??!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,?6,1'5=dl,2'3:N,4:?O,3:/Ph
+<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,?6,1'5=dl,2'3:N,4:?O,3:/Ph
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Pyributicarb;MW:330.4;EXA:1
:
-<30,Ph,5:/??!, at 3,\,?O!,S!,N?!,Ph,-5:N,-4:/O!
+<30,Ph,5:/??!, at 3,!,?O!,S!,N?!,Ph,-5:N,-4:/O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:1
:
-<30,Ph, at 5,\,O,!Ph, at -3,\,O!2,?!,O,-60,Ph,-5:N
+<30,Ph, at 5,!,O,!Ph, at -3,!,O!2,?!,O,-60,Ph,-5:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:-
+CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:1
:
-<30,Ph,2:/O!'?O!, at 5,\,/_,!d,N,!O!, at 3,\,O!,|,Ph,2'6:N,3'5:/O!
+<30,Ph,2:/O!'?O!, at 5,!,?,!d,N,!O!, at 3,!,O!,|,Ph,2'6:N,3'5:/O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyrimethanil;MW:199.257;EXA:-
+CAT:pesticide;EN:Pyrimethanil;MW:199.257;EXA:1
:
-<30,Ph, at 3,\,NH!,|,Ph,2'6:N,3'5:/_
+<30,Ph, at 3,!,NH!,|,Ph,2'6:N,3'5:?
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:1
@@ -1886,110 +1956,110 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Vinclozolin;MW:286.108;EXA:1
:
-<36,?5,3:N,5:O,2'4:?O,1:/_^54,1:/!d^-30,3:/Ph'(3'5:/Cl)
+<36,?5,3:N,5:O,2'4:?O,1:?^54,1:/!d^-30,3:/Ph'(3'5:/Cl)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fipronil;MW:437.2;EXA:1
+CAT:pesticide;EN:Fipronil;MW:437.2;EXA:2
:
-<30,Ph,2'4:/Cl,6:/?F?F!F, at 3,\,|,?5,2'4=dl,1'2:N,3:/CN,5:/NH2,-2:/S?O'!?F?F!F
+<30,Ph,2'4:/Cl,6:/?F?F!F, at 3,!,|,?5,2'4=dl,1'2:N,3:/CN,5:/NH2,-2:/S?O'!'?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:-
+CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:1
:
-<30,!2,O!,P,?O,/NH'!?!^160,!,O,!Ph,-4:/_,-3:/S!
+<30,!2,O!,P,?O,/NH'!?!^160,!,O,!Ph,-4:?,-3:/S!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:-
+CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:1
:
-<30,Ph, at 3,\,!Ph,4'11:/Cl,7:/OH^30,7^-30:/Ph'(3'5:N)
+<30,Ph, at 3,!2,Ph,4'11:/Cl,7:/OH^30,7^-30:/Ph'(3'5:N)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:-
+CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:1
:
-<30,Ph, at 3,\,O,!5,S,!,?O!,N?!
+<30,Ph, at 3,!,O,!5,S,!,?O!,N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fensulfothion;MW:308.35;EXA:-
+CAT:pesticide;EN:Fensulfothion;MW:308.35;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!,O,!Ph,-3:/S'?O!
+<30,!2,O!,P,?S,/O!2^160>rl,!,O,!Ph,-3:/S'?O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenitrothion;MW:277.23;EXA:-
+CAT:pesticide;EN:Fenitrothion;MW:277.23;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,O,!Ph,-4:/_,-3:/NO2
+<-30,!O!,P,?S,/O!^160,!,O,!Ph,-4:?,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Parathion-methyl;MW:263.2;EXA:-
+CAT:pesticide;EN:Parathion-methyl;MW:263.2;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/NO2
+<-30,!O!,P,?S,/O!^160,!,O,!Ph,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Parathion;MW:291.3;EXA:-
+CAT:pesticide;EN:Parathion;MW:291.3;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!O,!Ph,-3:/NO2
+<30,!2,O!,P,?S,/O!2^160>rl,!O,!Ph,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenthion;MW:278.33;EXA:-
+CAT:pesticide;EN:Fenthion;MW:278.33;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!O!,|,Ph,3:/_,4:/S!
+<-30,!O!,P,?S,/O!^160,!O!,|,Ph,3:?,4:/S!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Butamifos;MW:332.36;EXA:-
+CAT:pesticide;EN:Butamifos;MW:332.36;EXA:1
:
-<-30,!2,?!,NH!,P,//S,/O!2^170>rl,!O!,|,Ph,2:/NO2,5:/_
+<-30,!2,?!,NH!,P,?S,/O!2^170>rl,!O!,|,Ph,2:/NO2,5:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phenthoate;MW:320.358;EXA:-
+CAT:pesticide;EN:Phenthoate;MW:320.358;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,S,!,/Ph,!,?O!,O!2
+<-30,!O!,P,?S,/O!^160,!,S,!,/Ph,!,?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Prothyophos;MW:329.18;EXA:-
+CAT:pesticide;EN:Prothyophos;MW:329.18;EXA:1
:
-<-30,!3,O!,P,//S,/O!2^160>rl,!O!,Ph,-5'-3:/Cl
+<-30,!3,O!,P,?S,/O!2^160>rl,!O!,Ph,-5'-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propaphos;MW:304.343;EXA:-
+CAT:pesticide;EN:Propaphos;MW:304.343;EXA:1
:
<-30,!3,O!,P,?O,/O!3^160>rl,!O!,Ph,-3:/S!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Profenofos;MW:373.6;EXA:-
+CAT:pesticide;EN:Profenofos;MW:373.6;EXA:1
:
-<30,!2,O!,P,//S,/O!3^160>rl,!O,!Ph,-5:/Cl,-3:/Br
+<30,!2,O!,P,?S,/O!3^160>rl,!O,!Ph,-5:/Cl,-3:/Br
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bromophos;MW:365.99;EXA:-
+CAT:pesticide;EN:Bromophos;MW:365.99;EXA:1
:
-<-30,!O!, P,//S,/O!^160,!O!,|,Ph,3'6:/Cl,4:/Br
+<-30,!O!, P,?S,/O!^160,!O!,|,Ph,3'6:/Cl,4:/Br
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phosalone;MW:367.80;EXA:-
+CAT:pesticide;EN:Phosalone;MW:367.80;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!,S!2,|,?5,4=Ph,4=dr,1:N,2:?O,3:O,8:/Cl
+<30,!2,O!,P,?S,/O!2^160>rl,!,S!2,|,?5,4=Ph,4=dr,1:N,2:?O,3:O,8:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phosmet;MW:317.32;EXA:-
+CAT:pesticide;EN:Phosmet;MW:317.32;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,S,!2,|,?5,3=Ph2,1:N,2'5:?O
+<-30,!O!,P,?S,/O!^160,!,S,!2,|,?5,3=Ph2,1:N,2'5:?O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phorate;MW:260.4;EXA:-
+CAT:pesticide;EN:Phorate;MW:260.4;EXA:1
:
-<30,!2,O!,P,//S,!,S!2,S!2,4:/O!2^160>rl
+<30,!2,O!,P,?S,!,S!2,S!2,4:/O!2^160>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Malathion;MW:330.35;EXA:-
+CAT:pesticide;EN:Malathion;MW:330.35;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!S!,/!?O!'O!2`1,!,?O!,O!2
+<-30,!O!,P,?S,/O!^160,!S!,/!?O!'O!2`1,!,?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Methidathion;MW:302.32;EXA:-
+CAT:pesticide;EN:Methidathion;MW:302.32;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,S!2,|,?5,4=dl,1'5:N,3:S,2:?O,4:/O!
+<-30,!O!,P,?S,/O!^160,!,S!2,|,?5,4=dl,1'5:N,3:S,2:?O,4:/O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Mevinphos;MW:224.15;EXA:-
+CAT:pesticide;EN:Mevinphos;MW:224.15;EXA:1
:
<-30,!O!,P,?O,/O!^160,!O,!?,!d,!,?O!,O!
;
@@ -1996,137 +2066,132 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,Ph,6:N,2'4'5:/Cl
+<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,Ph,6:N,2'4'5:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:-
+CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:1
:
-<-30,!O!,P,//S,/O!^160>rl,!O!,|,Ph,6:N,2'4'5:/Cl
+<-30,!O!,P,?S,/O!^160>rl,!O!,|,Ph,6:N,2'4'5:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cadusafos;MW:270.386;EXA:-
+CAT:pesticide;EN:Cadusafos;MW:270.386;EXA:1
:
<-30,!2,?!,S!,P,?O,/O!2^160>rl,!,S,!?,!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethoate;MW:229.25;EXA:-
+CAT:pesticide;EN:Dimethoate;MW:229.25;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,S!2,?O,!NH!
+<-30,!O!,P,?S,/O!^160,!,S!2,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tribufos;MW:314.50;EXA:-
+CAT:pesticide;EN:Tribufos;MW:314.50;EXA:1
:
<30,!4,S,!,P,?O,/S'!4^160>rl,!,S,!4
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:-
+CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!O!,|,Ph,2'6:/Cl,4:/_
+<-30,!O!,P,?S,/O!^160,!O!,|,Ph,2'6:/Cl,4:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Piperophos;MW:353.48;EXA:-
+CAT:pesticide;EN:Piperophos;MW:353.48;EXA:1
:
-<-30,!3,O!,P,//S,/O'!?!^160>rl,!,S!2,?O!,|,?6,1:N,6:/_
+<-30,!3,O!,P,?S,/O'!?!^160>rl,!,S!2,?O!,|,?6,1:N,6:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyraclofos;MW:360.80;EXA:-
+CAT:pesticide;EN:Pyraclofos;MW:360.80;EXA:1
:
<30,!2,O!,P,?O,/S!3^160>rl,!O!,<-12,|,?5,1'4=dl,3'4:N, at -3,-12,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyrazophos;MW:373.37;EXA:-
+CAT:pesticide;EN:Pyrazophos;MW:373.37;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,?5,3=?6,2'5'7'9=dl,4'5'6:N,7:/_,-2:/?O!'O!2
+<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,?5,3=?6,2'5'7'9=dl,4'5'6:N,7:?,-2:/?O!'O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:EPN;MW:323.303;EXA:-
+CAT:pesticide;EN:EPN;MW:323.303;EXA:1
:
-<30,!2,O!,P,//S,/Ph^170,!,O,!Ph,-3:/NO2
+<30,!2,O!,P,?S,/Ph^170,!,O,!Ph,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Anilofos;MW:367.9;EXA:-
+CAT:pesticide;EN:Anilofos;MW:367.9;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,S,!2,?O!,N,/?!,!Ph,-3:/Cl
+<-30,!O!,P,?S,/O!^160,!,S,!2,?O!,N,/?!,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Isazofos;MW:313.74;EXA:-
+CAT:pesticide;EN:Isazofos;MW:313.74;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,?5,2'5=dl,2'4'5:N,4:/Cl,3:/?!
+<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,?5,2'5=dl,2'4'5:N,4:/Cl,3:/?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ethion;MW:384.46;EXA:-
+CAT:pesticide;EN:Ethion;MW:384.46;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!,S,!2,S,!,P,//S,/O!2^200>lr,!,O!2
+<30,!2,O!,P,?S,/O!2^160>rl,!,S,!2,S,!,P,?S,/O!2^200>lr,!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Edifenphos;MW:310.37;EXA:-
+CAT:pesticide;EN:Edifenphos;MW:310.37;EXA:1
:
-<30,Ph, at 3,\,O!,P,//S,/O!2>rl^160,!,S,!Ph
+<30,Ph, at 3,!,O!,P,?S,/O!2>rl^160,!,S,!Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ethoprophos;MW:242.33;EXA:-
+CAT:pesticide;EN:Ethoprophos;MW:242.33;EXA:1
:
<-30,!3,S,!,P,?O,/S!3^160>rl,!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ethrimfos;MW:292.29;EXA:-
+CAT:pesticide;EN:Ethrimfos;MW:292.29;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!O!,|,Ph,2'4:N,5:/!,3:/O!2
+<-30,!O!,P,?S,/O!^160,!O!,|,Ph,2'4:N,5:/!,3:/O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Quinalphos;MW:298.30;EXA:-
+CAT:pesticide;EN:Quinalphos;MW:298.30;EXA:1
:
-<30,!,O!2,P,//S,/O!2^160>rl,!O!,|,Ph,3=Ph,2'5:N
+<30,!,O!2,P,?S,/O!2^160>rl,!O!,|,Ph,3=Ph,2'5:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:-
+CAT:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:1
:
<30,!2,O!,P,?O,/O!2^160>rl,!O!,/Ph'(2'4:/Cl)`1,!d,!Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:-
+CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!O,!Ph,-5'-3:N,-2:/_,-4:/N?2'!2
+<-30,!O!,P,?S,/O!^160,!O,!Ph,-5'-3:N,-2:?,-4:/N?2'!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyanophos;MW:243.22;EXA:-
+CAT:pesticide;EN:Cyanophos;MW:243.22;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/CN
+<-30,!O!,P,?S,/O!^160,!,O,!Ph,-3:/CN
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dichlofenthion;MW:315.2;EXA:-
+CAT:pesticide;EN:Dichlofenthion;MW:315.2;EXA:1
:
-<30,!2,O!,P,//S,/O!2^160>rl,!,O,!Ph,-5'-3:/Cl
+<30,!2,O!,P,?S,/O!2^160>rl,!,O,!Ph,-5'-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenvalerate;MW:419.91;EXA:-
+CAT:pesticide;EN:Fenvalerate;MW:419.91;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,/?!,!,?O,!O!,/CN,!Ph,-4:/O'!Ph>rl
+<30,Ph,6:/Cl, at 3,!,/?!,!,?O,!O!,/CN,!Ph,-4:/O'!Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Fenpropathrin;MW:349.4;EXA:1
:
-<-30,?3,{1^35'2^-35}:*/_,{1^-35'2^35}:/*_, at 3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
+<-30,?3,{1^35'2^-35}:?w,{1^-35'2^35}:?z, at 3,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:1
:
-<30,?6,3:N,6:O,1'5:*/_, at 3,\,!?,!2,Ph,-3:/??!
+<30,?6,3:N,6:O,1'5:?w, at 3,!,!?,!2,Ph,-3:/??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phthalide;MW:271.9;EXA:1
+CAT:pesticide;EN:Butachlor;MW:311.85;EXA:1
:
-<30,Ph,3=?5,8:O,9:?O,1'2'5'6:/Cl
-;
-%------------------------------------------------------------------------------
-CAT:pesticide;EN:Butachlor;MW:311.85;EXA:-
-:
<30,!4,O!2,N,/Ph'(-1'-5:/!)`1,!,?O!2,Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Bupirimate;MW:316.42;EXA:1
:
-<30,Ph,4'6:N,1:/_, at 3,\,O!,S?O?O,!,N?!,2:/!3,5:/NH!2
+<30,Ph,4'6:N,1:?, at 3,!,O!,S?O?O,!,N?!,2:/!3,5:/NH!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:1
@@ -2134,59 +2199,59 @@
<-30,?6,1'5:N,1:/Ph,3:S,6:?O,5:/?!,4://N'!??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:-
+CAT:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:1
:
-<30,Ph,1:/Cl,6:/F, at 3,\,N,/?O!'Ph>rl,!?!,?O,!O!
+<30,Ph,1:/Cl,6:/F, at 3,!,N,/?O!'Ph>rl,!?!,?O,!O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:1
:
-<30,Ph,4'6:N,1:/?F?F!F,5:/O'!?!, at 3,\,O!2,Ph, at -1,\,|,!d,!O!,1:/?O!'O!
+<30,Ph,4'6:N,1:/?F?F!F,5:/O'!?!, at 3,!,O!2,Ph, at -1,!,|,!d,!O!,1:/?O!'O!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Fluquinconazole;MW:376.2;EXA:1
:
-<30,Ph,3=?6,8=dl,7'9:N,6:/F,10:?O, at 8,\,|,?5,2'4=dl,1'3'5:N,$9:/Ph'(4'6:/Cl)
+<30,Ph,3=?6,8=dl,7'9:N,6:/F,10:?O, at 8,!,|,?5,2'4=dl,1'3'5:N,$9:/Ph'(4'6:/Cl)
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Fludioxonil;MW:248.2;EXA:1
:
-<30,Ph,5=?5,7'9:O,{8^-40'8^40}:/F, at 4,\,|,?5,2'5=dl,-2:NH,-4:/CN
+<30,Ph,5=?5,7'9:O,{8^-40'8^40}:/F, at 4,!,|,?5,2'5=dl,-2:NH,-4:/CN
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Flucythrinate;MW:451.5;EXA:1
:
-<30,Ph, at 6,\,O!,/F,!,F, at 3,\,/?!,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
+<30,Ph, at 6,!,O!,/F,!,F, at 3,!,/?!,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Flutolanil;MW:323.3;EXA:1
:
-<30,Ph,2:/?F?F!F, at 3,\,?O,!NH!,Ph,-1:/O'!?!
+<30,Ph,2:/?F?F!F, at 3,!,?O,!NH!,Ph,-1:/O'!?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:1
:
-<30,Ph,5:/Cl,1:/?F?F!F, at 4,\,NH!,/?!,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
+<30,Ph,5:/Cl,1:/?F?F!F, at 4,!,NH!,/?!,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:1
:
-<30,Ph,6:/F,3=?6,-1:O,-4:N,-3:?O, at -4,\,!,!t, at 1,\,|,?5,3=?6,3=dr,1:N,2'5:?O
+<30,Ph,6:/F,3=?6,-1:O,-4:N,-3:?O, at -4,!2,!t, at 1,!,|,?5,3=?6,3=dr,1:N,2'5:?O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pretilachlor;MW:311.85;EXA:-
+CAT:pesticide;EN:Pretilachlor;MW:311.85;EXA:1
:
-<30,Ph,2'4:/!, at 3,\,N,/?O!2'Cl`1,!3,O!3
+<30,Ph,2'4:/!, at 3,!,N,/?O!2'Cl`1,!3,O!3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Procymidone;MW:284.136;EXA:-
+CAT:pesticide;EN:Procymidone;MW:284.136;EXA:1
:
-?6,1:N, at 3,&5,2'6:?O,3'5:/_,1:/Ph'(3'5:/Cl)
+?6,1:N, at 3,&5,2'6:?O,3'5:?,1:/Ph'(3'5:/Cl)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propachlor;MW:211.689;EXA:-
+CAT:pesticide;EN:Propachlor;MW:211.689;EXA:1
:
-<30,Ph, at 3,\,N,/?!,!,?O!2,Cl
+<30,Ph, at 3,!,N,/?!,!,?O!2,Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Propazine;MW:229.7;EXA:1
@@ -2194,7 +2259,7 @@
<30,Ph,2'4'6:N,5:/Cl,1'3:/NH'!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propanil;MW:218.077;EXA:-
+CAT:pesticide;EN:Propanil;MW:218.077;EXA:1
:
<30,Ph,1'6:/Cl,3:/NH!'?O!2
;
@@ -2201,15 +2266,15 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Propyzamide;MW:256.1;EXA:1
:
-<30,Ph,1'5:/Cl, at 3,\,?O,!NH,!??!,!t
+<30,Ph,1'5:/Cl, at 3,!,?O,!NH,!??!,!t
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Propiconazole;MW:342.22;EXA:1
:
-<30,Ph,4'6:/Cl, at 3,\,!2,|,?5,2'4=dl,1'2'4:N,@$7,?5,-1'-4:O,-3:/!2^-15
+<30,Ph,4'6:/Cl, at 3,!3,|,?5,2'4=dl,1'2'4:N,@$7,?5,-1'-4:O,-3:/!2^-15
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:-
+CAT:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:1
:
<18,?5,2:?O,3:*/!4^-12,4:/*!?O!'O!3
;
@@ -2216,42 +2281,42 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Bromacil;MW:261.119;EXA:1
:
-<30,?6,6=dl,3:N,1:/Br,2'4:?O,5:NH,6:/_,3:/?!2
+<30,?6,6=dl,3:N,1:/Br,2'4:?O,5:NH,6:?,3:/?!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Prometryn;MW:241.4;EXA:-
+CAT:pesticide;EN:Prometryn;MW:241.4;EXA:1
:
<30,Ph,2'4'6:N,5:/S!,1'3:/NH'!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bromobutide;MW:312.2;EXA:-
+CAT:pesticide;EN:Bromobutide;MW:312.2;EXA:1
:
-<30,Ph, at 3,\,??,!NH!,?O!,/Br,!??!
+<30,Ph, at 3,!,??,!NH!,?O!,/Br,!??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bromopropylate;MW:428.12;EXA:-
+CAT:pesticide;EN:Bromopropylate;MW:428.12;EXA:1
:
-<30,Ph, at 3,\,!Ph,6'11:/Br,7:/OH^-45, at 7,30,?O!,O,-60,?!
+<30,Ph, at 3,!2,Ph,6'11:/Br,7:/OH^-45, at 7,30,?O!,O,-60,?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Hexaconazole;MW:314.2;EXA:-
+CAT:pesticide;EN:Hexaconazole;MW:314.2;EXA:1
:
<36,?5,1'4=dl,1'3'5:N, at 3,30,!5,-4^30:/OH, at -5,-30,Ph,-3'-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Hexazinone;MW:252.31;EXA:-
+CAT:pesticide;EN:Hexazinone;MW:252.31;EXA:1
:
-<30,?6,3=dl,2'4'6:N,2:/_,1'5:?O,6:/?6,3:/N?!
+<30,?6,3=dl,2'4'6:N,2:?,1'5:?O,6:/?6,3:/N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Benalaxyl;MW:325.4;EXA:-
+CAT:pesticide;EN:Benalaxyl;MW:325.4;EXA:1
:
-<30,Ph, at 3,\,!,?O!,N,/Ph'(-5'-1:/_),!?!,?O,!O!
+<30,Ph, at 3,!2,?O!,N,/Ph'(-5'-1:?),!?!,?O,!O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Benoxacor;MW:260.1;EXA:-
+CAT:pesticide;EN:Benoxacor;MW:260.1;EXA:1
:
-<90,Ph,3=?6,7:N,10:O,8:/_, at 7,\,?O!,/Cl,!Cl
+<90,Ph,3=?6,7:N,10:O,8:?, at 7,!,?O!,/Cl,!Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:2
@@ -2259,19 +2324,19 @@
<30,?6`1.3,3=?5,6'8=dl, at 2,210~wf`1.5,&5~wb,{1'2'5'6'9'10^-210'10^-150}:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Permethrin;MW:391.30;EXA:-
+CAT:pesticide;EN:Permethrin;MW:391.30;EXA:1
:
-<-30,?3,{2^-35'*2^35}:*/_, at 1,\,!d,/Cl,!Cl, at 3,\,?O!,O!2,Ph,-4:/O!'Ph>rl
+<-30,?3,{2^-35'*2^35}:?w, at 1,!,!d,/Cl,!Cl, at 3,!,?O!,O!2,Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Penconazole;MW:284.184;EXA:-
+CAT:pesticide;EN:Penconazole;MW:284.184;EXA:1
:
-<30,Ph,4'6:/Cl, at 3,\,/!2,!2,|,<30,?5,2'4=dl,1'2'4:N
+<30,Ph,4'6:/Cl, at 3,!,/!2,!2,|,<30,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pendimethalin;MW:281.3;EXA:-
+CAT:pesticide;EN:Pendimethalin;MW:281.3;EXA:1
:
-<30,Ph,3'5:/NO2,1'2:/_, at 4,\,NH,!?,!2
+<30,Ph,3'5:/NO2,1'2:?, at 4,!,NH,!?,!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Benfluralin;MW:335.3;EXA:1
@@ -2281,55 +2346,55 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Benfuresate;MW:256.3;EXA:1
:
-<30,Ph,3=?5,7:O,9:??, at 6,\,O!,S?O?O,!2
+<30,Ph,3=?5,7:O,9:??, at 6,!,O!,S?O?O,!2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Bensulide;MW:397.5;EXA:1
:
-<30,!?!,O!,P,//S,/O'!?!^160>rl,!,S!3,NH!,S?O?O,!Ph
+<30,!?!,O!,P,?S,/O'!?!^160>rl,!,S!3,NH!,S?O?O,!Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Myclobutanil;MW:288.8;EXA:-
+CAT:pesticide;EN:Myclobutanil;MW:288.8;EXA:1
:
<36,?5,1'4=dl,1'3'5:N, at 3,30,!,/CN^30,/Ph'(4:/Cl)^-30,!4
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Methoxychlor;MW:345.644;EXA:-
+CAT:pesticide;EN:Methoxychlor;MW:345.644;EXA:1
:
-<30,Ph, at 3,\,!Ph,6'11:/O!,7:/?Cl?Cl!Cl
+<30,Ph, at 3,!2,Ph,6'11:/O!,7:/?Cl?Cl!Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Metolachlor;MW:283.8;EXA:-
+CAT:pesticide;EN:Metolachlor;MW:283.8;EXA:1
:
-<30,Ph,5:/!,3:/_, at 4,\,N,/?!2'O!,!,?O!2,Cl
+<30,Ph,5:/!,3:?, at 4,!,N,/?!2'O!,!,?O!2,Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Mefenacet;MW:298.4;EXA:-
+CAT:pesticide;EN:Mefenacet;MW:298.4;EXA:1
:
-<12,Ph,3=?5,9=dl,9:N,7:S, at 8,\,O!2,?O!,N?!,Ph
+<12,Ph,3=?5,9=dl,9:N,7:S, at 8,!,O!2,?O!,N?!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:-
+CAT:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:1
:
-<18,?5,5=dl,4'5:N,3^65:/_,{1^12'3^-12}:/?O!'O!2, at 4,-24,Ph,-3'-1:/Cl
+<18,?5,5=dl,4'5:N,3^65:?,{1^12'3^-12}:/?O!'O!2, at 4,-24,Ph,-3'-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Mepronil;MW:269.3;EXA:-
+CAT:pesticide;EN:Mepronil;MW:269.3;EXA:1
:
-<30,Ph,2:/_, at 3,\,?O,!NH!,Ph,-2:/O'!?!
+<30,Ph,2:?, at 3,!,?O,!NH!,Ph,-2:/O'!?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Molinate;MW:187.3;EXA:1
:
-<47,?7,3:N, at 3,\,?O!,S!2
+<47,?7,3:N, at 3,!,?O!,S!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:2
+CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:1
:
-<-30,?3,{2^-35'*2^35}:*/_, at 1,\,!d,?!,3:/?O!'O!2,|,?5,3'5=dl,2:O,3:/!Ph
+<-30,?3,{2^-35'*2^35}:?w, at 1,!,!d,?!,3:/?O!'O!2,|,?5,3'5=dl,2:O,3:/!Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Lenacil;MW:234.3;EXA:-
+CAT:pesticide;EN:Lenacil;MW:234.3;EXA:1
:
<30,?6,3=?5,3=dl,6:N,2:NH,1'5:?O,6:/?6
;
@@ -2336,51 +2401,51 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Halfenprox;MW:477.4;EXA:1
:
-<30,Ph, at 6,\,O!,/F^35,/F^-35,!,Br, at 3,\,!??!,O!2,Ph,-2:/O!'Ph>rl
+<30,Ph, at 6,!,O!,/F^35,/F^-35,!,Br, at 3,!,!??!,O!2,Ph,-2:/O!'Ph>rl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Paraquat;MW:257.16;EXA:1
:
-Ph, at 4,\,Ph,1'10:N?,1:p_^-90,10:p_^90, at 1,@(0'1.2),Cl,n_^15, at 10,@(0'1.2),Cl,n_^15
+Ph, at 4,!,Ph,1'10:N?,1:p_^-90,10:p_^90, at 1,@(0'1.2),Cl,n_^15, at 10,@(0'1.2),Cl,n_^15
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Oxine-Copper;MW:351.852;EXA:1
:
-Ph,4:N,5=Ph, at -4,\,O,-60,<90,Cu,-90,O,60,Ph,-2=Ph,10:N, at 4,&12~vf, at 23,&12~vf
+Ph,4:N,5=Ph, at -4,!,O,-60,<90,Cu,-90,O,60,Ph,-2=Ph,10:N, at 4,&12~vf, at 23,&12~vf
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:2
:
-<26,?7,7=?6[13], at 11,208~wf`1.45,&8~wb,10=dl,3'5:O,4:S,4:?O,
+<26,?7,7=#1.3'?6, at 11,208~wf`1.45,&8~wb,10=dl,3'5:O,4:S,4:?O,
{8'9'10'11'12^-210'12^-150}:/Cl
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Uniconazole-P;MW:291.779;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,!d,!,/OH,!??!, at 8,\,|,?5,2'4=dl,1'2'4:N
+<30,Ph,6:/Cl, at 3,!,!d,!,/OH,!??!, at 8,!,|,?5,2'4=dl,1'2'4:N
;
%******************************************************************************
-CAT:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:-
+CAT:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,S!2,|,?6,-3=?6,2'4'8'10=dl,1'3:N,6:?O
+<-30,!O!,P,?S,/O!^160,!,S!2,|,?6,-3=?6,2'4'8'10=dl,1'3:N,6:?O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Azoxystorbin;MW:403.394;EXA:2
+CAT:pesticide;EN:Azoxystorbin;MW:403.394;EXA:1
:
-<30,Ph,2:/CN, at 3,\,O,!Ph,-1'-3:N, at -4,\,O,!Ph, at -5,\,//!O!,!,?O!,O!
+<30,Ph,2:/CN, at 3,!,O,!Ph,-1'-3:N, at -4,!,O,!Ph, at -5,!,//!O!,!,?O!,O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Aramite;MW:334.859;EXA:-
+CAT:pesticide;EN:Aramite;MW:334.859;EXA:1
:
-<30,Ph,6:/??!, at 3,\,O!2,?!,O!,S,?O,!,O!3,Cl
+<30,Ph,6:/??!, at 3,!,O!2,?!,O!,S,?O,!,O!3,Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Aldicarb;MW:190.3;EXA:-
+CAT:pesticide;EN:Aldicarb;MW:190.3;EXA:1
:
<-30,!,S,!,??,!,!d,N,!O!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Aldoxycarb;MW:222.3;EXA:-
+CAT:pesticide;EN:Aldoxycarb;MW:222.3;EXA:1
:
<30,!,?O,!NH!,O!,N,!d,!,??,!,S?O?O,!
;
@@ -2387,12 +2452,12 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Isoxaflutole;MW:359.319;EXA:1
:
-<30,Ph,6:/?F?F!F, at 4,\,S?O?O,!, at 3,\`1,?O,!`1,<-12,|,?5,1'4=dl,3:O,4:N,2:/?3
+<30,Ph,6:/?F?F!F, at 4,!,S?O?O,!, at 3,!`1,?O,!`1,<-12,|,?5,1'4=dl,3:O,4:N,2:/?3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Iprovalicarb;MW:320.4;EXA:-
+CAT:pesticide;EN:Iprovalicarb;MW:320.4;EXA:1
:
-<30,Ph,6:/_, at 3,\,!?!,NH!,?O!,??,!NH!,?O!,O,!?!
+<30,Ph,6:?, at 3,!,!?!,NH!,?O!,??,!NH!,?O!,O,!?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Imazalil;MW:297.2;EXA:1
@@ -2402,10 +2467,10 @@
%------------------------------------------------------------------------------
CAT:pesticide;EN:Imidacloprid;MW:255.662;EXA:1
:
-<30,Ph,1:N,6:/Cl, at 3,\,!,|,?5,1:N,3:NH,2://N'!NO2
+<30,Ph,1:N,6:/Cl, at 3,!2,|,?5,1:N,3:NH,2://N'!NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Indanofan;MW:340.80;EXA:-
+CAT:pesticide;EN:Indanofan;MW:340.80;EXA:1
:
<30,Ph,3=?5,7'9:?O,8^55>lr:/!, at 8,-30,!2,Ph,-2:/Cl, at 11,?3,-2:O
;
@@ -2413,87 +2478,87 @@
CAT:pesticide;EN:Indoxacarb;MW:527.837;EXA:2
:
<-6,Ph,3=?5,9=?6,15=dl,10:O,12'13:N,1:/Cl,8`1^-54:/?O!'O!,
- @12,\,?O!,N,/?O!'O!,!Ph,-3:/O!'?F?F!F
+ @12,!,?O!,N,/?O!'O!,!Ph,-3:/O!'?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Oxamyl;MW:219.3;EXA:-
+CAT:pesticide;EN:Oxamyl;MW:219.3;EXA:1
:
<-30,!,N?!,?O!,/S!,!d,N,!O!,?O!,NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Oryzalin;MW:346.4;EXA:-
+CAT:pesticide;EN:Oryzalin;MW:346.4;EXA:1
:
<30,Ph,1'3:/NO2,5:/S?O?O'!NH2,2:/N?2'!3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Carbaryl;MW:201.22;EXA:-
+CAT:pesticide;EN:Carbaryl;MW:201.22;EXA:1
:
-<30,Ph,5=Ph, at 4,\,?O,!O!,NH!
+<30,Ph,5=Ph, at 4,!,?O,!O!,NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Carpropamid;MW:334.665;EXA:-
+CAT:pesticide;EN:Carpropamid;MW:334.665;EXA:1
:
-<-30,?3,1:/_,{2^-35'*2^35}:*/Cl,3^70:/!, at 3,\,?O!,NH,!?!,Ph,-3:/Cl
+<-30,?3,1:?,{2^-35'*2^35}:*/Cl,3^70:/!, at 3,!,?O!,NH,!?!,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cumyluron;MW:302.802;EXA:-
+CAT:pesticide;EN:Cumyluron;MW:302.802;EXA:1
:
-<30,Ph, at 4,\,??,!NH!,?O!,NH,!2,Ph,-1:/Cl
+<30,Ph, at 4,!,??,!NH!,?O!,NH,!2,Ph,-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:-
+CAT:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:1
:
-<90,Ph,4=Ph,2:N,10:/Cl, at 7,\,O!2,?O!,O,!?,!5
+<90,Ph,4=Ph,2:N,10:/Cl, at 7,!,O!2,?O!,O,!?,!5
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Clotianidin;MW:249.673;EXA:1
:
-<6,?5,3'5=dl,2:S,5:N,1:/Cl, at 3,\,!NH!,/NH!,!d,N,!NO2
+<6,?5,3'5=dl,2:S,5:N,1:/Cl, at 3,!2,NH!,/NH!,!d,N,!NO2
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Chromafenozide;MW:394.515;EXA:1
:
-<30,?6,3=?6,5:O,7'9'11=dl,7:/_, at 8,\,?O,!NH!,N,/??!,!,?O,!Ph,-4'-3:/_
+<30,?6,3=?6,5:O,7'9'11=dl,7:?, at 8,!,?O,!NH!,N,/??!,!,?O,!Ph,-4'-3:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Clomeprop;MW:324.2;EXA:-
+CAT:pesticide;EN:Clomeprop;MW:324.2;EXA:1
:
-<30,Ph,4'6:/Cl,5:/_, at 3,\,O,!?!,?O,!NH!,Ph
+<30,Ph,4'6:/Cl,5:?, at 3,!,O,!?!,?O,!NH!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chloridazon;MW:221.6;EXA:-
+CAT:pesticide;EN:Chloridazon;MW:221.6;EXA:1
:
<30,?6,3'4:N,2'6=dl,5:?O,1:/NH2,6:/Cl,4:/Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chloroxuron;MW:290.745;EXA:-
+CAT:pesticide;EN:Chloroxuron;MW:290.745;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,O,!Ph, at -3,\,NH!,?O!,N?!
+<30,Ph,6:/Cl, at 3,!,O,!Ph, at -3,!,NH!,?O!,N?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cyazofamid;MW:324.783;EXA:1
:
-<18,?5,2'5=dl,2'4:N,1:/Cl,3:/CN, at 4,\,S?O?O,!,N?!,5:/Ph'(4:/_)
+<18,?5,2'5=dl,2'4:N,1:/Cl,3:/CN, at 4,!,S?O?O,!,N?!, at 5,!,Ph,-3:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diuron;MW:233.1;EXA:-
+CAT:pesticide;EN:Diuron;MW:233.1;EXA:1
:
-<30,Ph,1'6:/Cl, at 3,\,NH!,?O!,N?!
+<30,Ph,1'6:/Cl, at 3,!,NH!,?O!,N?!
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Cyflufenamid;MW:412.36;EXA:2
:
-<30,Ph,4^20:/?F?F!F,1'2:/F, at 3,\,!NH!,?O!2,Ph, at -10,\\,N,!,<-12,O!2,?3
+<30,Ph,4^20:/?F?F!F,1'2:/F, at 3,!2,NH!,?O!2,Ph, at -10,!d,N,!,<-12,O!2,?3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diflubenzuron;MW:310.7;EXA:-
+CAT:pesticide;EN:Diflubenzuron;MW:310.7;EXA:1
:
-<30,Ph,2'4:/F, at 3,\,?O,!NH!,?O,!NH!,Ph,-3:/Cl
+<30,Ph,2'4:/F, at 3,!,?O,!NH!,?O,!NH!,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyprodinil;MW:225.295;EXA:-
+CAT:pesticide;EN:Cyprodinil;MW:225.295;EXA:1
:
-<30,Ph,2'4:N,5:/_,1:/?3,3:/NH!'Ph
+<30,Ph,2'4:N,5:?,1:/?3,3:/NH!'Ph
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Simeconazole;MW:293.417;EXA:1
@@ -2501,229 +2566,230 @@
<36,?5,1'3'5:N,1'4=dl, at 3,30,!,/OH^30,!2,Si,??!,7^-30:/Ph'(4:/F),
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:-
+CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:1
:
-<30,?6,3'5=dl,1:?O,2:NH,3:/N?!,4:N,5:/_,6:/??!
+<30,?6,3'5=dl,1:?O,2:NH,3:/N?!,4:N,5:?,6:/??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethomorph;MW:387.86;EXA:-
+CAT:pesticide;EN:Dimethomorph;MW:387.86;EXA:1
:
-<30,?6,1:O,4:N, at 4,\,?O!,!d`1,/Ph'(4:/Cl),!,|,Ph,4'5:/O!
+<30,?6,1:O,4:N, at 4,!,?O!,!d`1,/Ph'(4:/Cl),!,|,Ph,4'5:/O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Silafluofen;MW:408.588;EXA:-
+CAT:pesticide;EN:Silafluofen;MW:408.588;EXA:1
:
-<30,Ph, at 5,\,O,!Ph,-1:/F, at 10,\,!3,Si,??,!Ph,-3:/O!2
+<30,Ph, at 5,!,O,!Ph,-1:/F, at 10,!4,Si,??,!Ph,-3:/O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Di-allate;MW:270.212;EXA:-
+CAT:pesticide;EN:Di-allate;MW:270.212;EXA:1
:
<-30,!?!,N,!,?O!,S,!2,!d,!Cl,3:/?!,7:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Daimuron;MW:268.4;EXA:-
+CAT:pesticide;EN:Daimuron;MW:268.4;EXA:1
:
-<30,Ph, at 4,\,??,!NH!,?O,!NH!,Ph,-3:/_
+<30,Ph, at 4,!,??,!NH!,?O,!NH!,Ph,-3:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thiacloprid;MW:252.72;EXA:-
+CAT:pesticide;EN:Thiacloprid;MW:252.72;EXA:1
:
-<30,Ph,1:N,6:/Cl, at 3,\,!,<-12,|,?5,1:N,3:S,-4://N'!CN
+<30,Ph,1:N,6:/Cl, at 3,!2,<-12,|,?5,1:N,3:S,-4://N'!CN
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Thiabendazole;MW:201.247;EXA:1
:
-<30,Ph,3=?5,8=dl,9:NH,7:N, at 8,\,|,?5,1'4=dl,3:S,5:N
+<30,Ph,3=?5,8=dl,9:NH,7:N, at 8,!,|,?5,1'4=dl,3:S,5:N
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Thiamethoxam;MW:291.71;EXA:2
:
-<30,?6,2:O,4'6:N,6:/_, at 5,\\,N,!NO2, at 4,\,!,|,?5,1'3=dl,3:N,5:S,4:/Cl
+<30,?6,2:O,4'6:N,6:?, at 5,!d,N,!NO2, at 4,!2,|,?5,1'3=dl,3:N,5:S,4:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tebuthiuron;MW:228.3;EXA:-
+CAT:pesticide;EN:Tebuthiuron;MW:228.3;EXA:1
:
-<18,?5,3'5=dl,4'5:N,2:S,1:/??!, at 3,\,N?!,?O,!NH!
+<18,?5,3'5=dl,4'5:N,2:S,1:/??!, at 3,!,N?!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tebufenozide;MW:352.5;EXA:-
+CAT:pesticide;EN:Tebufenozide;MW:352.5;EXA:1
:
-<30,Ph,6:/!, at 3,\,?O,!NH!,N,/??!,!,?O,!Ph,-4'-2:/_
+<30,Ph,6:/!, at 3,!,?O,!NH!,N,/??!,!,?O,!Ph,-4'-2:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Teflubenzuron;MW:381.1;EXA:-
+CAT:pesticide;EN:Teflubenzuron;MW:381.1;EXA:1
:
-<30,Ph,2'4:/F, at 3,\,?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl,4'6:/F
+<30,Ph,2'4:/F, at 3,!,?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl,4'6:/F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tridemorph;MW:297.5;EXA:-
+CAT:pesticide;EN:Tridemorph;MW:297.5;EXA:1
:
-<30,?6,3:N,6:O,1'5:/_,3:/!12
+<30,?6,3:N,6:O,1'5:?,3:/!12
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Triflumuron;MW:358.701;EXA:-
+CAT:pesticide;EN:Triflumuron;MW:358.701;EXA:1
:
-<30,Ph,4:/Cl, at 3,\,?O,!NH!,?O,!NH!,Ph,-2:/O!'?F?F!F
+<30,Ph,4:/Cl, at 3,!,?O,!NH!,?O,!NH!,Ph,-2:/O!'?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Naproanilide;MW:291.35;EXA:-
+CAT:pesticide;EN:Naproanilide;MW:291.35;EXA:1
:
-<30,Ph,4=Ph, at 8,\,O,!?!,?O,!NH!,Ph
+<30,Ph,4=Ph, at 8,!,O,!?!,?O,!NH!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Novaluron;MW:492.706;EXA:-
+CAT:pesticide;EN:Novaluron;MW:492.706;EXA:1
:
-<30,Ph,2'4:/F, at 3,\,?O,!NH!,?O,!NH!,
- Ph,-4:/Cl, at -3,\,O!,/F^-35,/F^35,!,/F,!O!,?F?F!F
+<30,Ph,2'4:/F, at 3,!,?O,!NH!,?O,!NH!,
+ Ph,-4:/Cl, at -3,!,O!,/F^-35,/F^35,!,/F,!O!,?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyraclostrobin;MW:387.817;EXA:-
+CAT:pesticide;EN:Pyraclostrobin;MW:387.817;EXA:1
:
-<30,Ph, at 3,\,!O!,<12,|,?5,2'5=dl,4'5:N, at 4,12,Ph,-3:/Cl,||, at 2,\,N,/O!,!?O,!O!
+<30,Ph, at 3,!2,O!,<12,|,?5,2'5=dl,4'5:N, at 4,12,Ph,-3:/Cl,||, at 2,!,N,/O!,!?O,!O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pirimicarb;MW:238.291;EXA:-
+CAT:pesticide;EN:Pirimicarb;MW:238.291;EXA:1
:
-<30,Ph,1'5:N,2'3:/_,6:/N?!, at 4,\,O!,?O!,N?!
+<30,Ph,1'5:N,2'3:?,6:/N?!, at 4,!,O!,?O!,N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenoxycarb;MW:301.35;EXA:-
+CAT:pesticide;EN:Fenoxycarb;MW:301.35;EXA:1
:
-<30,Ph, at 5,\,O,!Ph, at -3,\,O!3,NH!,?O!,O!2
+<30,Ph, at 5,!,O,!Ph, at -3,!,O!3,NH!,?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenobucarb;MW:207.3;EXA:-
+CAT:pesticide;EN:Fenobucarb;MW:207.3;EXA:1
:
-<30,Ph,5:/?!2, at 4,\,O!,?O,!NH!
+<30,Ph,5:/?!2, at 4,!,O!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ferimzone;MW:254.337;EXA:-
+CAT:pesticide;EN:Ferimzone;MW:254.337;EXA:1
:
-<30,Ph,4:/_, at 3,\,/_,!d,N,!NH!,|,Ph,2'6:N,3'5:/_
+<30,Ph,4:?, at 3,!,?,!d,N,!NH!,|,Ph,2'6:N,3'5:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenamidone;MW:311.403;EXA:-
+CAT:pesticide;EN:Fenamidone;MW:311.403;EXA:1
:
-<18,?5,4=dl,3'5:N,2:?O, at 3,\,NH!,Ph,4:/S!,1^52:*/_,1^-48:/*Ph
+<18,?5,4=dl,3'5:N,2:?O, at 3,!,NH!,Ph,4:/S!,1^52:?w,1^-48:/*Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenpyroximate;MW:421.49;EXA:-
+CAT:pesticide;EN:Fenpyroximate;MW:421.49;EXA:2
:
-<-6,?5,3'5=db,1'2:N,2'5:/_, at 3,-15,O,!Ph, at 4,\,!d,N!,O!2,Ph, at -3,\,?O,-60,O,!4
+<-6,?5,3'5=db,1'2:N,2'5:?, at 3,-15,O,!Ph, at 4,!,!d,N!,O!2,Ph, at -3,!,?O,-60,O,!4
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phenmedipham;MW:300.32;EXA:-
+CAT:pesticide;EN:Phenmedipham;MW:300.32;EXA:1
:
-<30,Ph,5:/_, at 3,\,NH!,?O!,O,!Ph,-4:/NH!'?O!'O!
+<30,Ph,5:?, at 3,!,NH!,?O!,O,!Ph,-4:/NH!'?O!'O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Butafenacil;MW:474.817;EXA:-
+CAT:pesticide;EN:Butafenacil;MW:474.817;EXA:1
:
-<30,?6,6=dl,3'5:N,2'4:?O,6:/?F?F!F,3:/Ph'(4:/Cl), at -2,\,?O,!O!,??,!,?O!,O!2,!d
+<30,?6,5=dl,1'3:N,1:?,2'4:?O,6:/?F?F!F, at 3,!,Ph,-3:/Cl,
+ @-2,!,?O,!O!,??,!,?O!,O!2,!d
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flufenacet;MW:363.331;EXA:-
+CAT:pesticide;EN:Flufenacet;MW:363.331;EXA:1
:
-<6,?5,2'5=dl,1'2:N,4:S,5:/?F?F!F, at 3,\,O!,-60,?O!,N,/?!,!Ph,-3:/F
+<6,?5,2'5=dl,1'2:N,4:S,5:/?F?F!F, at 3,!,O!,-60,?O!,N,/?!,!Ph,-3:/F
;
%------------------------------------------------------------------------------
CAT:pesticide;EN:Flufenoxuron;MW:488.77;EXA:1
:
-<30,Ph,2'4:/F, at 3,\,?O,!NH!,?O,!NH!,Ph,-1:/F, at -3,\,O,!Ph,-3:/?F?F!F,-1:/Cl
+<30,Ph,2'4:/F, at 3,!,?O,!NH!,?O,!NH!,Ph,-1:/F, at -3,!,O,!Ph,-3:/?F?F!F,-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fluridone;MW:329.3;EXA:-
+CAT:pesticide;EN:Fluridone;MW:329.3;EXA:1
:
-<30,?6,3'6=dl,2:N,2:/_,5:?O, at 4,\,Ph,-4:/?F?F!F,6:/Ph
+<30,?6,3'6=dl,2:N,2:?,5:?O, at 4,!,Ph,-4:/?F?F!F,6:/Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propaquizafop;MW:443.884;EXA:-
+CAT:pesticide;EN:Propaquizafop;MW:443.884;EXA:1
:
-<90,Ph,3=?6,8'10=dl,7'10:N,1:/Cl, at 8,\,O,!Ph, at -3,\,O,!?!,?O,!O,!3,O!,N,!dr,?!
+<90,Ph,3=?6,8'10=dl,7'10:N,1:/Cl, at 8,!,O,!Ph, at -3,!,O,!?!,?O,!O,!3,O!,N,!dr,?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Hexaflumuron;MW:461.14;EXA:-
+CAT:pesticide;EN:Hexaflumuron;MW:461.14;EXA:1
:
-<30,Ph,2'4:/F, at 3,\,?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl, at 4,\,O!,/F^-35,/F^35,!,/F,!F
+<30,Ph,2'4:/F, at 3,!,?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl, at 4,!,O!,/F^-35,/F^35,!,/F,!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Hexathiazox;MW:352.877;EXA:-
+CAT:pesticide;EN:Hexathiazox;MW:352.877;EXA:1
:
-<30,?6, at 3,\,NH!,?O!,<-24,|,?5,1:N,3:S,2:?O,5:/_,4:/Ph'(4:/Cl)
+<30,?6, at 3,!,NH!,?O!,<-24,|,?5,1:N,3:S,2:?O,5:?, at 4,!,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pencycuron;MW:328.84;EXA:-
+CAT:pesticide;EN:Pencycuron;MW:328.84;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,!N,/?5,!,?O,!NH!,Ph
+<30,Ph,6:/Cl, at 3,!2,N,/?5,!,?O,!NH!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bendiocarb;MW:223.228;EXA:-
+CAT:pesticide;EN:Bendiocarb;MW:223.228;EXA:1
:
-<30,Ph,5=?5,7'9:O,8:??, at 4,\,O!,?O,!NH!
+<30,Ph,5=?5,7'9:O,8:??, at 4,!,O!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pentoxazone;MW:353.774;EXA:-
+CAT:pesticide;EN:Pentoxazone;MW:353.774;EXA:1
:
-<66,?5,5://?!,1:O,3:N,2'4:?O, at 3,\,|,Ph,4:/Cl,6:/F,3:/O!'?5
+<66,?5,5://?!,1:O,3:N,2'4:?O, at 3,!,|,Ph,4:/Cl,6:/F,3:/O!'?5
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Boscalid;MW:343.21;EXA:-
+CAT:pesticide;EN:Boscalid;MW:343.21;EXA:1
:
-<30,Ph,5:N,4:/Cl, at 3,\,?O,!NH!,Ph,-1:/Ph'(4:/Cl)
+<30,Ph,5:N,4:/Cl, at 3,!,?O,!NH!,Ph, at -1,!,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:-
+CAT:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:1
:
-Ph,3=?5,9=dl,7:S,9:N, at 8,\,N?!,?O,!NH!
+Ph,3=?5,9=dl,7:S,9:N, at 8,!,N?!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:-
+CAT:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:1
:
-<30,Ph,2:/_,1:/O!, at 3,\,?O,!NH!,N,/??!,!,?O,!Ph,-4'-2:/_
+<30,Ph,2:?,1:/O!, at 3,!,?O,!NH!,N,/??!,!,?O,!Ph,-4'-2:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Monolinuron;MW:214.6;EXA:-
+CAT:pesticide;EN:Monolinuron;MW:214.6;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,NH!,?O!,N?!,O!
+<30,Ph,6:/Cl, at 3,!,NH!,?O!,N?!,O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Lactofen;MW:461.78;EXA:-
+CAT:pesticide;EN:Lactofen;MW:461.78;EXA:1
:
-<30,Ph,4:/Cl,6:/?F?F!F, at 3,\,O,!Ph,-3:/NO2, at -4,\,?O!,O,!?!,?O!,O!2
+<30,Ph,4:/Cl,6:/?F?F!F, at 3,!,O,!Ph,-3:/NO2, at -4,!,?O!,O,!?!,?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Linuron;MW:249.1;EXA:-
+CAT:pesticide;EN:Linuron;MW:249.1;EXA:1
:
-<30,Ph,1'6:/Cl, at 3,\,NH!,?O!,N?!,O!
+<30,Ph,1'6:/Cl, at 3,!,NH!,?O!,N?!,O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Lufenuron;MW:511.15;EXA:-
+CAT:pesticide;EN:Lufenuron;MW:511.15;EXA:1
:
<30,Ph,2'4:/F,
- @3,\,?O,!NH!,?O,!NH!,Ph,-1'-4:/Cl, at -3,\,O!,/F^35,/F^-35,!,/F,!,?F?F!F
+ @3,!,?O,!NH!,?O,!NH!,Ph,-1'-4:/Cl, at -3,!,O!,/F^35,/F^-35,!,/F,!,?F?F!F
;
%******************************************************************************
-CAT:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:-
+CAT:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,?O!
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,?O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:-
+CAT:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,|,?5,1'3=dl,2:N,5:S
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,?5,1'3=dl,2:N,5:S
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:-
+CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:1
:
-<30,Ph,1'3:/_,2:N,4'6:/Cl,5:/OH
+<30,Ph,1'3:?,2:N,4'6:/Cl,5:/OH
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:-
+CAT:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,Ph,-5'-1:N
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,Ph,-5'-1:N
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Levamisole;MW:204.29;EXA:-
+CAT:antibacterial;EN:Levamisole;MW:204.29;EXA:1
:
?5,3=?5,6=dl,2:S,4'6:N,7:/Ph
;
@@ -2733,166 +2799,166 @@
<30,Ph,3=?6,8=dl,7:N,9:NH,6:/S!3,8:/NH2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:-
+CAT:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,Ph,-1:N
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,Ph,-1:N
;
%------------------------------------------------------------------------------
CAT:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1
:
-<30,Ph,3'(2--7)=?6,9=dl,6:/F,7'13:N,11:O,9:/COOH,10:?O,13:/_,1:/?6'(1:N)'(4:N?)
+<30,Ph,3'(2--7)=?6,9=dl,6:/F,7'13:N,11:O,9:/COOH,10:?O,13:?, at 1,!,?6,-6:N,-3:N?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:-
+CAT:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,Ph,-5'-1:N,-4:/_
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,Ph,-5'-1:N,-4:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Trimethoprim;MW:290.323;EXA:-
+CAT:antibacterial;EN:Trimethoprim;MW:290.323;EXA:1
:
<30,Ph,1'5:N,2'6:/NH2,3:/!Ph'(4'5'6:/O!)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Ofloxacin;MW:361.373;EXA:-
+CAT:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1
:
-<30,Ph,3'(2--7)=?6,9=dl,7:N,11:O,6:/F,9:/COOH,10:?O,13:/_,1:/?6'(1:N)'(4:N?)
+<30,Ph,3'(2--7)=?6,9=dl,7:N,11:O,6:/F,9:/COOH,10:?O,13:?,1:/?6'(1:N)'(4:N?)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:-
+CAT:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1
:
<30,Ph,3=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10:?O,1:/?6'(1:N)'(4:NH)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:-
+CAT:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:2
:
-<30,Ph,3=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10:?O,1:/?6'(1:N)'(4:N?2)
+<30,Ph,3=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10:?O, at 1,!,?6,-6:N,-3:N?2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Danofloxacin;MW:357.385;EXA:-
+CAT:antibacterial;EN:Danofloxacin;MW:357.385;EXA:1
:
<30,Ph,3=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10:?O,
- @1,\,|,?6, at 2,-200`1.1,&5,1'4:N,4:*/_
+ @1,!,|,?6, at 2,-200`1.1,&5,1'4:N,4:?w
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Ormetoprim;MW:274.324;EXA:-
+CAT:antibacterial;EN:Ormetoprim;MW:274.324;EXA:1
:
-<30,Ph,1'5:N,2'6:/NH2, at 3,\,!,|,Ph,2:/_,4'5:/O!
+<30,Ph,1'5:N,2'6:/NH2, at 3,!2,|,Ph,2:?,4'5:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:-
+CAT:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,|,Ph,2'4:N,3'5:/_
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,2'4:N,3'5:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:-
+CAT:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:1
:
-<30,Ph,3=?6,9=dl,7:N,2'5'6:/F,7:/?3,9:/COOH,10:?O, at 1,\,|,?6,1:N,3'5:*/_,4:NH
+<30,Ph,3=?6,9=dl,7:N,2'5'6:/F,7:/?3,9:/COOH,10:?O, at 1,!,|,?6,1:N,3'5:?w,4:NH
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:-
+CAT:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,|,Ph,5'6:N,4:/O!
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,5'6:N,4:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:-
+CAT:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:1
:
-<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10:?O, at 1,\,?6,-6:N,-3:NH,7:/Ph'(4:/F)
+<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10:?O, at 1,!,?6,-6:N,-3:NH,7:/Ph'(4:/F)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Difloxacin;MW:399.398;EXA:-
+CAT:antibacterial;EN:Difloxacin;MW:399.398;EXA:1
:
<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10:?O,7:/Ph'(4:/F),1:/?6'(1:N)'(4:N?)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:-
+CAT:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,|,Ph,2'4:N,3:/O!
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,2'4:N,3:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:-
+CAT:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,|,Ph,5'6:N,4:/Cl
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,5'6:N,4:/Cl
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:-
+CAT:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,|,Ph,4'6:N,2'3:/O!
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,4'6:N,2'3:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:-
+CAT:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,|,?5,2'5=dl,4:O,5:N,3:/_
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,?5,2'5=dl,4:O,5:N,3:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Pirimethamin;MW:248.714;EXA:-
+CAT:antibacterial;EN:Pirimethamin;MW:248.714;EXA:1
:
-<30,Ph,6:/Cl, at 3,\,Ph,-2'-4:N,-1:/!,-3'-5:/NH2
+<30,Ph,6:/Cl, at 3,!,Ph,-2'-4:N,-1:/!,-3'-5:/NH2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Oxibendazole;MW:249.27;EXA:-
+CAT:antibacterial;EN:Oxibendazole;MW:249.27;EXA:1
:
<30,Ph,3=?5,9=dl,7:NH,9:N,1:/O!3,8:/NH!'COOH
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:-
+CAT:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:1
:
<30,Ph,3=?6,6=?5,9=dl,7:N,11'13:O,10:?O,7:/!,9:/COOH
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfabenzamide;MW:276.31;EXA:-
+CAT:antibacterial;EN:Sulfabenzamide;MW:276.31;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,?O,!Ph
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,?O,!Ph
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Ethopabate;MW:237.255;EXA:-
+CAT:antibacterial;EN:Ethopabate;MW:237.255;EXA:1
:
<30,Ph,1:/NH!'?O!,3:/O!2,4:/?O!'O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:-
+CAT:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,|,Ph,2'4:N,3'5:/O!
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,2'4:N,3'5:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfaquinoxaline;MW:300.337;EXA:-
+CAT:antibacterial;EN:Sulfaquinoxaline;MW:300.337;EXA:1
:
-<30,Ph,1:/NH2, at 4,\,S?O?O,!NH!,Ph,-4=Ph,-5'-2:N
+<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,Ph,-4=Ph,-5'-2:N
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:-
+CAT:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:1
:
-<30,Ph,3=?6,9=dl,5'10:N,6:/_,7:?O,8:/COOH,10:/!
+<30,Ph,3=?6,9=dl,5'10:N,6:?,7:?O,8:/COOH,10:/!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Flubendazole;MW:313.288;EXA:-
+CAT:antibacterial;EN:Flubendazole;MW:313.288;EXA:1
:
-<30,Ph,3=?5,9=dl,7:NH,9:N, at 1,\,O,!Ph,8:/NH!'?O!'O!
+<30,Ph,3=?5,9=dl,7:NH,9:N, at 1,!,?O,!Ph,-2:/F,8:/NH!'?O!'O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:-
+CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:1
:
-<30,Ph,3'(2--7)=?6,9=dl,7:N,6:/F,9:/COOH,10:?O,13:/_
+<30,Ph,3'(2--7)=?6,9=dl,7:N,6:/F,9:/COOH,10:?O,13:?
;
%------------------------------------------------------------------------------
-34;CAT:antibacterial;EN:Sulfanitran;MW:335.334;EXA:-
+CAT:antibacterial;EN:Sulfanitran;MW:335.334;EXA:1
:
-<30,Ph, at 1,\,NH!,?O!, at 4,\,S?O?O,!NH!,Ph,-3:/NO2
+<30,Ph, at 1,!,NH!,?O!, at 4,!,S?O?O,!NH!,Ph,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Xylazine;MW:220.334;EXA:-
+CAT:antibacterial;EN:Xylazine;MW:220.334;EXA:1
:
-<30,?6,3=dl,2:S,4:N, at 3,\,NH!,Ph,-5'-1:/_
+<30,?6,3=dl,2:S,4:N, at 3,!,NH!,Ph,-5'-1:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Famphur;MW:325.3;EXA:-
+CAT:antibacterial;EN:Famphur;MW:325.3;EXA:1
:
-<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/S?O?O!'N?!
+<-30,!O!,P,?S,/O!^160,!,O,!Ph,-3:/S?O?O!'N?!
;
%------------------------------------------------------------------------------
CAT:antibacterial;EN:Lincomycin;MW:406.54;EXA:1
:
-<6,?5,5:N,5:*/_,2:*/!2,
- @3,\*,?O,!NH!,!wb,?6,-1:O,*-3'-4'-5:*/OH,-2:/*S!,8:/?!'OH^-30>lr
+<6,?5,5:N,5:?w,2:*/!2,
+ @3,!z,?O,!NH!,!wb,?6,-1:O,*-3'-4'-5:*/OH,-2:/*S!,8:/?!'OH^-30>lr
;
%------------------------------------------------------------------------------
CAT:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:-
@@ -2900,60 +2966,79 @@
<18,?5,2'5=dl,2:N,4:S,3:/NH!'?O!,5:/NO2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Chlorsulon;MW:380.66;EXA:-
+CAT:antibacterial;EN:Chlorsulon;MW:380.66;EXA:1
:
-<30,Ph,6:/NH2,1'3:/S?O?O'!NH2, at 4,\,/Cl,60~dl,/Cl,!Cl
+<30,Ph,6:/NH2,1'3:/S?O?O'!NH2, at 4,!,/Cl,60~dl,/Cl,!Cl
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Florfenicol;MW:358.21;EXA:-
+CAT:antibacterial;EN:Florfenicol;MW:358.21;EXA:1
:
-<30,Ph,1:/S?O?O!, at 4,\,/OH,!,/!F,!NH!,?O!,/Cl,!Cl
+<30,Ph,1:/S?O?O!, at 4,!,/OH,!,/!F,!NH!,?O!,/Cl,!Cl
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Thiamphenicol;MW:356.22;EXA:-
+CAT:antibacterial;EN:Thiamphenicol;MW:356.22;EXA:1
:
-<30,Ph,1:/S?O?O!, at 4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,?O!,/Cl,!Cl
+<30,Ph,1:/S?O?O!, at 4,!,/OH,!,/!OH,!`1.1,NH,!`1.1,?O!,/Cl,!Cl
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:-
+CAT:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:1
:
-<30,Ph,1'3:/Cl,6:/O!2'!t, at 4,\,|,?5,2=dl,1'2:N,4:O,5:?O,3:/??!
+<30,Ph,1'3:/Cl,6:/O!2'!t, at 4,!,|,?5,2=dl,1'2:N,4:O,5:?O,3:/??!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:-
+CAT:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:1
:
-<30,?6,6=dl,4:N,2:O,1:/_,5:?O,6:/Ph, at 4,\,??,!Ph,-4'-2:/Cl
+<30,?6,6=dl,4:N,2:O,1:?,5:?O,6:/Ph, at 4,!,??,!Ph,-4'-2:/Cl
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Pyrrolnitrin;MW:111;EXA:-
+CAT:biological;EN:Pyrrolnitrin;MW:257.07;EXA:1
:
-<30,Ph, at 3,\,?5,8'11=db,1'11:/Cl,9:NH,2:/NO2,
+<30,Ph, at 3,!,?5,8'11=db,1'11:/Cl,9:NH,2:/NO2
;
%******************************************************************************
-CAT:biological;EN:Okadaic acid;MW:805.00;EXA:2
+CAT:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2
:
-<30,?6, at 4,?6, at -4,\,!3,<-12,?5, at -3,<-12,?6,-3=?6, at -3,*\,!3,
- ?6, at -4,?6, at 6,\,!,/*_^-40,*/OH^20,!,?O!,OH,
+<-30,#1,!12,1'3'12=zf,7=wf,60,60,Ph, at -3,!,O,!Ph, at -4,!,O,!Ph, at -3,!,&1,
+ @7,&26,@$1,60,60,NH,60,-60,Ph, at -1,!,Ph, at -2,&4,##,
+ {36'3^40'6'9'12}:?O,2'5'8'11:NH,{1'4^180'*7^-60'*10^60'*14^60'35^-60}:*/H,
+ 41'43'46:/OH,14'*35:*/OH,{17'34^15}:/Cl,38^180:*/COOH,
+ @10,-60~wf,60,?O!,NH2, at 13,!w,NH!,?O!,/??!,*/H^60,!z,NH!,
+ @23,!,O,!z,|,?6`.7,2:O,3^10:*/!OH,*4'5:*/OH,
+ @-1,!z,O,!wb,|,?6`.7,6:O,{*3^35'5}:?w,3^-35:/NH2,4:/*OH
+;
+%------------------------------------------------------------------------------
+CAT:marine toxine;EN:Okadaic acid;MW:805.00;EXA:2
+:
+<30,?6, at 4,?6, at -4,!4,<-12,?5, at -3,<-12,?6,-3=?6, at -3,!w,!3,
+ ?6, at -4,?6, at 6,!2,?z^-40,*/OH^20,!,?O!,OH,
3'38=wb,11=dl,15=dr,17'19=wf,5'7'16'24'25'33'42:O,
- 32:*/H^60,10:/_,12'31'*37:*/_,27://_,28:/OH,3'29:/*OH
+ 32:*/H^60,10:?,12'31'*37:?w,27:?d,28:/OH,3'29:/*OH
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2
+CAT:marine toxine;EN:Ciguatoxine-1B;MW:1111.31;EXA:2
:
-<-30,#1,!12,1'3'12=zf,7=wf,60,60,Ph, at -3,\,O,!Ph, at -4,\,O,!Ph, at -3,\,&1,
- @7,&26,@$1,60,60,NH,60,-60,Ph, at -1,\,Ph, at -2,&4,##,
- {36'3^40'6'9'12}:?O,2'5'8'11:NH,{1'4^180'*7^-60'*10^60'*14^60'35^-60}:*/H,
- 41'43'46:/OH,14'*35:*/OH,{17'34^15}:/Cl,38^180:*/COOH,
- @10,*\^-60,60,?O!,NH2, at 13,*\,NH!,?O!,/??!,*/H^60,!z,NH!,
- @23,\,O,!z,|,?6`.7,2:O,3^10:*/!OH,*4'5:*/OH,
- @-1,\*,O,!wb,|,?6`.7,6:O,{*3^35'5}:*/_,3^-35:/NH2,4:/*OH,
+<30,?7,-5'-3=?6,-3'-3=?7,-4=?9,-3=?7,-4=?6,-3=?8,-5=?6,-3=?7,-4=?6, at -2,?5,
+ -5=zf,-1=wb,6'19'28'32=db,2'11'12'20'21'32'33'41'42'51'52'60'64:O,
+ 1:/*H^60,3'9'13'18'22'30'34'39'43'49'53:/*H^-60,
+ {4'10'14'19'23^75'31^55'40'44'50'54}:*/H^60,
+ {35^60'*46'56'*57'58}:?w`.8,*8'36'*55'62:*/OH,
+ @1,!,!dl,!,/*OH,!2,OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Maitotoxin;MW:3425.86;EXA:-
+CAT:marine toxine;EN:Ciguatoxine-3C;MW:1023.25;EXA:1
:
-<55.8,?6,-4=?7,-4'-3'-3'-3=?6, at -3,\,!3,?6,-4'-3'-3'-3=?6, at -3,\,?6,-3=?6,
- @-3,\,!3,60,<-30,?6,-3=?6, at -3,30,<30,?6,-3'-3=?6,-3=?7,-4'-3'-3=?6,
- @-2,\,?6,-3=?6,-3=?7,-3'-3=?6,-3=?8,-3=dl,-5'-3'-3'-3=?6,
+<30,?7,-5'-3=?6,-3=?7,-3=?8,-5=?9,-3=?7,-4=?6,-3=?8,-5=?6,-3=?7,-4=?6, at -2,?5,
+ -5=zf,-1=wb,6'19'28'33=db,2'11'12'20'21'33'34'42'43'52'53'61'65:O,
+ {3'9'13'18^-65'22'31^-70'35^-55'40^-65'44'50'54}:/*H^-60,
+ {4'10'14'19'23^75'32^65'41'45'51'55}:*/H^60,
+ {36^60'*47'57'*58'59}:?w`.8,*8'37'*56:*/OH
+;
+%------------------------------------------------------------------------------
+CAT:marine toxine;EN:Maitotoxin;MW:3425.86;EXA:2
+:
+<55.8,?6,-4=?7,-4'-3'-3'-3=?6, at -3,!4,?6,-4'-3'-3'-3=?6, at -3,!,?6,-3=?6,
+ @-3,!4,60,<-30,?6,-3=?6, at -3,30,<30,?6,-3'-3=?6,-3=?7,-4'-3'-3=?6,
+ @-2,!,?6,-3=?6,-3=?7,-3'-3=?6,-3=?8,-3=dl,-5'-3'-3'-3=?6,
5'7'15'16'23'24'32'40'41'48'49'58'59'72'73'82'83'90'91'99'
100'107'113'114'122'123'130'131'140'141'148'149:O,
{1^60'2'26'28'29'51'54'61'63'68'75^60'78'109}:*/OH,
@@ -2961,10 +3046,9 @@
3'8'13'17'21'33'38'42'56'70'84'92'101'106'111'128'138'142'146'150:/*H^-60,
4'14'22'34'39'43'*47'*57'*71'81'89'98'102'116'121'125'129'133:*/H^60,
6'46'50'53'60'67'74:*/H^-60,
- 9'18'85'93'112'139'143'147:*/_^60`1,80'88'97'*108'115'120'124:/*_^-60`1,
- @$6,\,|,!11,60~dr,-60,60,OH,*2'7'10:*/OH,1'3'*8:*/_,11://_,12:/_,
- @6,\,O,30,SO3Na,
+ 9'18'85'93'112'139'143'147:?w^60`1,80'88'97'*108'115'120'124:?z^-60`1,
+ @$6,!,|,!11,60~dr,-60,60,OH,*2'7'10:*/OH,1'3'*8:?w,11:?d,12:?, at 6,!,O,30,SO3Na,
@$36,-45~zf,O,30,SO3Na,
- @$150,\,|,!7,1'2:/*OH,4:*/_,5:/*_,7=dl
+ @$150,!,|,!7,1'2:/*OH,4:?w,5:?z,7=dl
;
%------------------------------------------------------------------------------
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp 2025-01-05 20:57:31 UTC (rev 73323)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp 2025-01-05 20:57:40 UTC (rev 73324)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 5.15 Copyright (c) 2013-2024 Akira Yamaji
+% mcf2graph ver 5.16 Copyright (c) 2013-2025 Akira Yamaji
%
% Permission is hereby granted, free of charge, to any person obtaining a copy of this software
% and associated documentation files (the "Software"), to deal in the Software without restriction,
@@ -22,85 +22,54 @@
% This package is located at : http://www.ctan.org/pkg/mcf2graph
% Suggestion or request mail to : mcf2graph at gmail.com
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-message "* This is mcf2graph ver 5.15 2024.12.01";
-tracingstats:=1; prologues:=3; warningcheck:=0;
+message "* This is mcf2graph ver 5.16 2025.01.05";
+tracingstats:=1; prologues:=3;
%-------------------------------------------------------------------------------------------------
-newinternal string EN_;
+newinternal string EN_,tempc,temps,blanks,line_s,atom_s,forbiddens,firstc,file_output;
+newinternal numeric nA,nB,nC,nD,nE,nL,nN,nP,nR,nS,nU,nX,nY,pX,pY,pcode_int;
numeric save_num[],pcode_x[][],pcode_y[][],param_e[][],pcode_cnt[],tbl_atom[],tbl_group[][],
tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[],mc_indent[],op_indent[],
ex_indent[],ad_indent[],unit_lines[],info[],tbl_asc[],lenw[];
string row[][],save_str[],tbl_atom_str[],str_tbl[],arg_s[],mc[],ex[],ad[],op[],tag[],rw[],
- lib_tag[][],lib_val[][],mc,ex,ad,op,aux_delimiter,default_library,EN,FM,MW,MI,CAT,JN,CAS,
- USE,EXA,EXB,file_input,file_output,default_temp_file,mpfont,atomfont,tempc,temps,blanks,
- sC,sI,sS,sT,sV,forbiddens;
+ lib_tag[][],lib_val[][],block_s[],mc,ex,ad,op,aux_delimiter,default_library,EN,FM,MW,MI,
+ CAT,JN,CAS,USE,EXA,EXB,file_input,default_temp_file,mpfont,atomfont,numberfont;
pair save_pair[],msize,mposition,fsize,fmargin,save_mposition;
%-------------------------------------------------------------------------------------------------
-fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_frame:=sw_trimming:=sw_ext_all:=sw_abbreviate:=sw_expand:=0;
-sw_comment:=sw_output:=sw_numbering:=tag_cnt:=rw_cnt:=pcode_all:=0;
-numbering_start:=1; numbering_end:=4095;
+fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_frame:=sw_trimming:=sw_ext_all:=sw_omit:=sw_expand:=0;
+sw_comment:=sw_output:=sw_numbering:=tag_cnt:=rw_cnt:=pcode_all:=MW_n:=0;
%-------------------------------------------------------------------------------------------------
-aux_delimiter:=";"; blanks:= " "; forbiddens:=" &()[]{}^=;!'+,`~";
for s="No","EN","JN","MW","MI","FM","CAT","CAS","USE","EXA","EXB": tag[incr tag_cnt]:=s; endfor
-MW_n:=0; Fig:=1; Mcode:=2; Calc:=4; Info:=8; Table:=16; Report:=32; MOL2k:=64; MOL3k:=128;
-Atom:=8; Bond:=16; Group:=32; Mol:=64; Outside:=1; Inside:=2; Bothside:=Outside+Inside;
-%-------------------------------------------------------------------------------------------------
-PRS:=ASCII("(");PRE:=ASCII(")");BRS:=ASCII("{");BRE:=ASCII("}");BKS:=ASCII("[");BKE:=ASCII("]");
-CMA:=ASCII(",");EQU:=ASCII("=");AST:=ASCII("*");SLS:=ASCII("/");GTN:=ASCII("<");LTN:=ASCII(">");
-AMP:=ASCII("&");HSH:=ASCII("#");HAT:=ASCII("^");TLD:=ASCII("~");BQT:=ASCII("`");CLN:=ASCII(":");
-AMK:=ASCII("@");QUT:=ASCII("'");BAR:=ASCII("|");PLS:=ASCII("+");MIS:=ASCII("-");BLK:=ASCII(" ");
-BSL:=ASCII("\");QES:=ASCII("?");
-%-------------------------------------------------------------------------------------------------
-for s="??!","!?!","!!!","!?","?!","??","*/*","/*","*/","//","**","##","||","\\":
- rw[incr rw_cnt]:=s; lenw[rw_cnt]:=length(s); endfor
-%-------------------------------------------------------------------------------------------------
-let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif;
-let ISP=intersectionpoint; def ]]]=] ] ] enddef; let +++ = ++;
-%-------------------------------------------------------------------------------------------------
-def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef;
-def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef;
-def wpcs expr n= withpen pencircle scaled n enddef;
-def ppcs expr n= pickup pencircle scaled n enddef;
-def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef;
-def printf expr s= write s to file_output enddef;
-def warning(expr s)= message "% "&decimal(fig_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
-%-------------------------------------------------------------------------------------------------
-vardef frac primary n= n-floor n enddef;
-vardef iif(expr a,b,c)=if a: b else: c fi enddef;
-vardef subc(expr i,s)= substring(i-1,i) of s enddef;
-vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
-vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef;
-vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef;
-vardef fdr(expr n)(expr s)=
- if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi enddef;
-vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef;
-vardef Incr suffix $ == $:=$+1; $ enddef;
+Fig:=1; Mcode:=2; Info:=4; Report:=8; MOL2k:=16; MOL3k:=32; Atom:=2; Bond:=4; All:=8;
+Group:=8; Mol:=16; Outside:=1; Inside:=2; Bothside:=Outside+Inside;
%=================================================================================================
default_library:="main_lib.mcf"; default_temp_file:="temp.mcf";
-mpfont:="uhvr8r"; atomfont:="draw"; defaultfont:=mpfont;
+mpfont:="uhvr8r"; atomfont:=numberfont:="draw"; defaultfont:=mpfont; let ef=elseif;
%--default ahangle=45---------------------------------------------------------------------
-if ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi)
-ef ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
-ef ahangle=2: outputformat:="eps"; % eps format(.eps)
-ef ahangle=3: outputformat:="eps"; % eps format(.mps)
-ef ahangle=45: outputformat:="svg"; % svg format *default
+if ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi)
+ef ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
+ef ahangle=2: outputformat:="eps"; % eps format(.eps)
+ef ahangle=3: outputformat:="eps"; % eps format(.mps)
+ef ahangle=45: outputformat:="svg"; % svg format *default
fi
%--default ahlength=4---------------------------------------------------------------------
-if ahlength=3: sw_output:=Fig; sw_expand:=1; % output figure(expanded)
-ef ahlength=4: sw_output:=Fig; % output figure *default
-ef ahlength=5: sw_output:=MOL2k; sw_expand:=1; % output MOL(V2000)
-ef ahlength=6: sw_output:=MOL3k; sw_expand:=1; % output MOL(V3000)
-ef ahlength=7: sw_output:=Report; % output report
+if ahlength=3: sw_output:=Fig; sw_expand:=1; % output figure(expanded)
+ef ahlength=4: sw_output:=Fig; % output figure *default
+ef ahlength=5: sw_output:=MOL2k; sw_expand:=1; % output MOL(V2000) ** max 500files
+ef ahlength=6: sw_output:=MOL3k; sw_expand:=1; % output MOL(V3000) ** max 500files
+ef ahlength=7: sw_output:=Report; % output report
fi
%-- default bboxmargin=2------------------------------------------------------------------
if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(EN,(0,0));)
-ef bboxmargin=4: sw_output:=Fig+Calc;
+ef bboxmargin=4: sw_output:=Fig+Report;
ext(defaultfont:=mpfont; defaultscale:=.3;
- label.rt(EN&" / "&MW&" / "&decimal(MW_n-scantokens(MW)),(0,0));) fi
+ label.rt(EN&" / "&MW&" / "&decimal(MW_n-scantokens(MW)),(0,0));)
+fi
%--default outputtemplate:="%j-%3c."&"svg"------------------------------------------------
if outputformat="svg": outputtemplate:="s%3c-%{EN_}.svg";
ef outputformat="png": outputtemplate:="p%3c-%{EN_}.png";
ef (outputformat="eps")and(ahangle=3): outputtemplate:="%j-%3c.mps";
-else: outputtemplate:="%j-%3c."&outputformat; fi
+else: outputtemplate:="%j-%3c."&outputformat;
+fi
%-----------------------------------------------------------------------------------------
message "* jobname="&jobname;
message "* numbersystem="&numbersystem;
@@ -108,19 +77,45 @@
message "* outputtemplate="&outputtemplate;
if ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"EN"&".mol";
ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"EN"&".mol";
-ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; fi
+ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt";
+fi
clearit;
%-------------------------------------------------------------------------------------------------
-ratio_chain_ring:=0.66; ratio_atom_bond:=0.36; ratio_thickness_bond:=0.015;
-ratio_thickness_char:=0.1; ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15;
-ratio_hashgap_bond:=0.12; ratio_hash_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.04;
-offset_thickness:=0.2; offset_bond_gap:=0.3; offset_hash_gap:=0.1; offset_atom:=0.8;
-offset_wedge:=0.4; thickness_frame:=0.2;
+ratio_chain_ring:=0.66; ratio_atom_bond:=0.36; ratio_thickness_bond:=0.012; ratio_char_atom:=0.12;
+ratio_bondgap_bond:=0.15; ratio_hashgap_bond:=0.12; ratio_hash_black:=0.4;
+ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.05; offset_thickness:=0.25; offset_bond_gap:=0.3;
+offset_hash_gap:=0.1; offset_atom:=0.8; offset_wedge:=0.4; thickness_frame:=0.2;
max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5;
fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5);
ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5;
lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; mc_length:=100;
outputformatoptions:="";
+%-------------------------------------------------------------------------------------------------
+let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let +++ = ++;
+let ISP=intersectionpoint; def ]]]=] ] ] enddef; vardef Incr suffix $ == $:=$+1; $ enddef;
+%-------------------------------------------------------------------------------------------------
+def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef;
+def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef;
+def wpcs expr n= withpen pencircle scaled n enddef;
+def ppcs expr n= pickup pencircle scaled n enddef;
+def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef;
+def puts expr s= write s to file_output enddef;
+%-------------------------------------------------------------------------------------------------
+vardef frac primary n= n-floor n enddef;
+vardef iif(expr a,b,c)=if a: b else: c fi enddef;
+vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
+vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef;
+vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef;
+vardef fdr(expr n)(expr s)=
+ if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi enddef;
+vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef;
+%-------------------------------------------------------------------------------------------------
+aux_delimiter:=";"; blanks:= " "; forbiddens:=" &()[]{}^=;!'+,`~";
+for s="*/*","/*","*/","//","**","##","||":rw[incr rw_cnt]:=s; lenw[rw_cnt]:=length(s); endfor
+PRS:=ASCII("(");PRE:=ASCII(")");BRS:=ASCII("{");BRE:=ASCII("}");QES:=ASCII("?");DOL:=ASCII("$");
+CMA:=ASCII(",");EQU:=ASCII("=");AST:=ASCII("*");SLS:=ASCII("/");GTN:=ASCII("<");LTN:=ASCII(">");
+AMP:=ASCII("&");HSH:=ASCII("#");HAT:=ASCII("^");TLD:=ASCII("~");BQT:=ASCII("`");CLN:=ASCII(":");
+AMK:=ASCII("@");QUT:=ASCII("'");BAR:=ASCII("|");PLS:=ASCII("+");MIS:=ASCII("-");BLK:=ASCII(" ");
%=================================================================================================
pcode_emb_start:=1001; % 1001 => 1900 for embedded pcode (max 900)
pcode_emi_start:=1901; % 1901 => 2000 for embedded internal pcode (max 100)
@@ -128,25 +123,24 @@
pcode_int_start:=3000; % 3001 => 4000 for internal pcode (max 1000)
%-------------------------------------------------------------------------------------------------
def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
-def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,
- _set_line,_tmp_line,_chg_len,_chg_slen,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,
- _chg_env,_tmp_env,_set_colorA,_set_colorB,
- _group_si,_group_dm,_group_wf,_group_zf,_set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,
- _tmp_rot,_fuse,_fuse_ext,_size_atom,_numeric,_numeric_inv,_jump_at,_set_add,_chg_add,_nop,
+def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,_tmp_rot,
+ _tmp_env,_tmp_len,_chg_len,_set_len,_get_len,_ring_len,_rot_ang,_adj_ang,_chg_env,_set_colorA,
+ _set_colorB,_group_si,_group_dm,_group_wf,_group_zf,_set_adr,_mk_bond,_set_atom,_arrange_ang,
+ _chg_atom,_fuse,_fuse_ext,_size_atom,_numeric,_numeric_inv,_jump_at,_set_add,_chg_add,_nop,
_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,_group_s,_group_e,_rest,_charge,_from,_until,
si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r,arc_lb,arc_br,
arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_);
%-------------------------------------------------------------------------------------------------
def parameter_list=
- sw_numbering,sw_expand,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_abbreviate,ratio_atom_bond,
- ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond,ratio_hash_black,
- ratio_hashgap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom,lonepairdiam,
- lonepairspace,offset_atom,offset_wedge,max_blength,offset_hash_gap,offset_bond_gap,
- thickness_frame,offset_thickness,numbering_start,numbering_end,defaultsize,defaultscale,
+ sw_numbering,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_omit,ratio_atom_bond,
+ ratio_thickness_bond,ratio_chain_ring,ratio_bondgap_bond,ratio_hash_black,ratio_hashgap_bond,
+ ratio_wedge_bond,ratio_atomgap_atom,ratio_char_atom,offset_atom,offset_wedge,max_blength,
+ offset_hash_gap,offset_bond_gap,thickness_frame,offset_thickness,defaultsize,defaultscale,
labeloffset,mangle,blength,fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap
enddef;
%-------------------------------------------------------------------------------------------------
-def init_par(text t)= nA:=nB:=nC:=0;
+def init_par(text t)=
+ nA:=nB:=nC:=0;
for list=t: if numeric list: save_num[incr nA]:=list;
ef pair list: save_pair[incr nB]:=list;
ef string list: save_str[incr nC]:=list;
@@ -154,7 +148,8 @@
endfor
enddef;
%-------------------------------------------------------------------------------------------------
-def store_par(text t)= nA:=nB:=nC:=0;
+def store_par(text t)=
+ nA:=nB:=nC:=0;
for list=t: if numeric list: if save_num[incr nA]<>list: save_num[nA]:=list; fi
ef pair list: if save_pair[incr nB]<>list: save_pair[nB]:=list; fi
ef string list: if save_str[incr nC]<>list: save_str[nC]:=list; fi
@@ -162,7 +157,8 @@
endfor
enddef;
%-------------------------------------------------------------------------------------------------
-def restore_par(text t)= nA:=nB:=nC:=0;
+def restore_par(text t)=
+ nA:=nB:=nC:=0;
forsuffixes list=t: if numeric list: if list<>save_num[incr nA]: list:=save_num[nA]; fi
ef pair list: if list<>save_pair[incr nB]: list:=save_pair[nB]; fi
ef string list: if list<>save_str[incr nC]: list:=save_str[nC]; fi
@@ -172,96 +168,88 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def beginfigm=
begingroup
- save ','',`,``,//,@,#,#@,##,\,\\,\*,|=,|<,**,++,_,f_ext,blen,ext,add,ang_br,fw_n,bw_n,
- info_cnt,bond_cntA,firstc,warning_cnt,hideH,hideH_cnt,cntM,cntA,cntB,
- minX,minY,maxX,maxY,posA,posM,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,
- chargeA,addA,add_rot,mol_pic,color_list,filter_s,no,mw,mi,fm;
+ save ','',`,``,//,@,#,#@,##,\,\\,\*,|=,|<,**,++,f_ext,blen,ext,add,ang_br,fw_n,bw_n,adr_n,
+ bond_cntA,unknown_cnt,unknown_s,warning_cnt,warning_s,hideH,hideH_cnt,cntM,cntA,cntB,
+ minX,minY,maxX,maxY,posA,posM,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,
+ chargeA,addA,add_rot,mol_pic,color_list,no,mw,mi,fm,group_num,f_line,f_type,ay,bx,by,pcnt;
numeric hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],bond_num[],
- wdM[],htM[],chargeA[],addA[],add_rot[];
+ wdM[],htM[],chargeA[],addA[],add_rot[];
pair posA[],posM[][];
- string mi,no,fm,mw,firstc,filter_s;
+ string unknown_s[],warning_s[],mi,no,fm,mw;
picture mol_pic[];
color color_list[];
%-----------------------------------------------------------------------------------------------
store_par(parameter_list);
- no:=mc:=ex:=ad:=op:=temps:=mw:=mi:=fm:=filter_s:="";
+ no:=mc:=ex:=ad:=op:=mw:=mi:=fm:="";
EN:=JN:=MW:=FM:=MI:=CAS:=CAT:=EXA:=EXB:=USE:="-";
- f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=info_cnt:=err_cnt:=param_int:=0;
+ f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=err_cnt:=param_int:=unknown_cnt:=warning_cnt:=0;
let ext=ext_to_fig; let add=add_to_molecule; let ++=add_to_molecule; let **=ext_to_fig;
- def '' = define_parts enddef; def '` = readm enddef; def \ = drawm enddef; def \\ = putm enddef; def \* = checkm enddef; def $ = getm enddef; def @ expr p = mposition:=p; enddef;
+ def '' = define_parts enddef; def '` = readm enddef; def \ = drawm enddef; def \\ = putm enddef;
+ def \* = checkm enddef; def $ = getm enddef; def @ expr p = mposition:=p; enddef;
def # expr p = fsize:=p; enddef; def #@ expr p = fmargin:=p; enddef;
def `(expr s) = define_group_string(s)() enddef; def `` = define_group_string enddef;
def ## expr p = msize:=p; enddef; def |=(expr n) = blength:=n; enddef;
- def |<(expr n) = max_blength:=n; enddef; def _ expr s = EN:=s; enddef;
+ def |<(expr n) = max_blength:=n; enddef;
pcode_num:=pcode_usr_start; pcode_int:=pcode_int_start; fig_num:=fig_num+1;
mol_pic[0]:=nullpicture;
enddef;
%-------------------------------------------------------------------------------------------------
def endfigm=
- %--------------------------------------------------------------------------------------------
if cntM>=1:
- %--------------------------------------------------------------------------------------------
- if scan_bit(sw_output,Fig):
- if EN<>"-": EN_:=forbidden_to_underbar(EN); fi
- beginfig(fig_num)
- %------------------------------------------------------------------------------------------
- if sw_ext_all=1: ext_to_fig(EXT_ALL); fi
- if sw_trimming>=1:
- nA:=nC:=4095; nB:=nD:=-4095;
+ if scan_bit(sw_output,Fig)::
+ if EN<>"-": EN_:=forbidden_to_underbar(EN); else: EN_:="no_name"; fi
+ beginfig(fig_num)
+ if sw_ext_all=1: ext_to_fig(EXT_ALL); fi
+ if sw_trimming>=1:
+ nA:=nC:=4095; nB:=nD:=-4095;
+ for i=1 upto cntM:
+ if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi
+ if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi
+ if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi
+ if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi
+ endfor
+ fig_wd:=nB-nA+2xpart(fmargin); fig_ht:=nD-nC+2ypart(fmargin); fsize:=(fig_wd,fig_ht);
+ for i=1 upto cntM:
+ posM[0][i]:=posM[0][i]+fmargin-(nA,nC); posM[1][i]:=posM[1][i]+fmargin-(nA,nC);
+ endfor
+ fi
+ if scan_bit(sw_frame,Outside): draw_frame((0,0),fsize,thickness_frame);
+ else: draw_corner(fsize,0.004);
+ fi
+ if scan_bit(sw_frame,Inside): draw_frame(fmargin,fsize-2fmargin,thickness_frame); fi
for i=1 upto cntM:
- if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi
- if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi
- if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi
- if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi
+ addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[i]:=nullpicture;
+ if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],(w[i],h[i]),thickness_frame)) fi
endfor
- fig_wd:=nB-nA+2xpart(fmargin); fig_ht:=nD-nC+2ypart(fmargin); fsize:=(fig_wd,fig_ht);
- for i=1 upto cntM:
- posM[0][i]:=posM[0][i]+fmargin-(nA,nC); posM[1][i]:=posM[1][i]+fmargin-(nA,nC);
- endfor
- fi
- %----------------------------------------------------------------------------------------
- if scan_bit(sw_frame,Outside): draw_frame((0,0),fsize,thickness_frame);
- else: draw_corner(fsize,0.004); fi
- if scan_bit(sw_frame,Inside): draw_frame(fmargin,fsize-2fmargin,thickness_frame); fi
- for i=1 upto cntM:
- addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[i]:=nullpicture;
- if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],(w[i],h[i]),thickness_frame)) fi
- endfor
- if f_ext=1: addto currentpicture also mol_pic[0]; mol_pic[0]:=nullpicture; fi
- %-----------------------------------------------------------------------------------------
- endfig;
- clearit;
- fi
- %---------------------------------------------------------------------------------------------
- if scan_bit(sw_output,Report): proc_report_out; fi
- if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi
- if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi
- %---------------------------------------------------------------------------------------------
+ if f_ext=1: addto currentpicture also mol_pic[0]; mol_pic[0]:=nullpicture; fi
+ endfig;
+ clearit;
+ fi
ef scan_bit(sw_output,Fig):
- EN_:="no_figure";
+ if EN<>"-": EN_:=forbidden_to_underbar(EN); else: EN_:="no_name"; fi
beginfig(fig_num)
- defaultscale:=.6; draw_frame((0,0),fsize,thickness_frame) label("no figure",0.5fsize);
+ defaultscale:=.6; draw_frame((0,0),fsize,thickness_frame) label("no figure",0.5fsize);
endfig;
clearit;
fi
- %---------------------------------------------------------------------------------------------
if err_cnt=0:
- if scan_bit(sw_output,Mcode): proc_mc_out; message "["&decimal(fig_num)&"]:"&EN; fi
- if scan_bit(sw_output,Report): proc_report_out; message "["&decimal(fig_num)&"]:"&EN; fi
- if scan_bit(sw_output,MOL2k): proc_mol_out(2000); message "["&decimal(fig_num)&"]:"&EN; fi
- if scan_bit(sw_output,MOL3k): proc_mol_out(3000); message "["&decimal(fig_num)&"]:"&EN; fi
+ if scan_bit(sw_output,Mcode): proc_mc_out; fi
+ if scan_bit(sw_output,Report): proc_report_out; fi
+ if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi
+ if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi
fi
- %---------------------------------------------------------------------------------------------
restore_par(parameter_list);
endgroup;
- message EN;
+ message "["&decimal(fig_num)&"]EN:"&EN; message "";
enddef;
%=================================================================================================
def readm(text s)=
- save fw_n,bw_n;
for list=s:
- fw_n:=scan_char(" ",list,1,1)-1; bw_n:=scan_char(" ",list,-1,1);
- mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=substring(fw_n,bw_n) of list; mc:=mc&mc[mc_row];
+ fw_n:=scan_char(" ",list,1,1)-1;
+ bw_n:=scan_char(" ",list,-1,1);
+ mc_indent[incr mc_row]:=fw_n;
+ mc[mc_row]:=substring(fw_n,bw_n) of list;
+ mc:=mc&mc[mc_row];
endfor
enddef;
%=================================================================================================
@@ -268,21 +256,23 @@
def getm(expr a)=if string a: read_unit(get_adr("EN",a)) ef numeric a: read_unit(a) fi enddef;
%-------------------------------------------------------------------------------------------------
def read_unit(expr n)=
- save nF; nF:=0;
+ f_line:=0;
if (n>=1)and(n<=ucount):
for i=1 upto info[n]:
for j=1 upto tag_cnt: if lib_tag[n][i]=tag[j]: scantokens(tag[j]):=lib_val[n][i]; fi endfor
endfor
for i=1 upto unit_lines[n]:
- temps:=row[n][i]; firstc:=subc(1,temps); exitif firstc=";";
- if firstc=":": nF:=1; ef firstc="=": nF:=2; ef firstc="*": nF:=3; ef firstc="+": nF:=4;
+ line_s:=row[n][i]; firstc:=substring(0,1) of line_s; exitif firstc=";";
+ if firstc=":": f_line:=1; ef firstc="=": f_line:=2;
+ ef firstc="*": f_line:=3; ef firstc="+": f_line:=4;
ef firstc="%":
else:
- fw_n:=scan_char(" ",temps,1,1)-1; temps:=substring(fw_n,length(temps)) of temps;
- if nF=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=temps; mc:=mc&temps;
- ef nF=2: op_indent[incr op_row]:=fw_n; op[op_row]:=temps; op:=op&temps;
- ef nF=3: ex_indent[incr ex_row]:=fw_n; ex[ex_row]:=temps; ex:=ex&temps;
- ef nF=4: ad_indent[incr ad_row]:=fw_n; ad[ad_row]:=temps; ad:=ad&temps;
+ fw_n:=scan_char(" ",line_s,1,1)-1;
+ line_s:=substring(fw_n,length(line_s)) of line_s;
+ if f_line=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=line_s; mc:=mc&line_s;
+ ef f_line=2: op_indent[incr op_row]:=fw_n; op[op_row]:=line_s; op:=op&line_s;
+ ef f_line=3: ex_indent[incr ex_row]:=fw_n; ex[ex_row]:=line_s; ex:=ex&line_s;
+ ef f_line=4: ad_indent[incr ad_row]:=fw_n; ad[ad_row]:=line_s; ad:=ad&line_s;
fi
fi
endfor
@@ -290,7 +280,7 @@
enddef;
%=================================================================================================
vardef get_adr(expr t,v)=
- save adr_n; adr_n:=0;
+ adr_n:=0;
for n=1 upto ucount:
for i=1 upto info[n]:
for j=1 upto tag_cnt: if (lib_tag[n][i]=t)and(lib_val[n][i]=v): adr_n:=n; fi endfor
@@ -315,42 +305,47 @@
enddef;
def move_pos(expr n) =
<$0,angle(pcode_y[n][1],pcode_y[n][2])~0`length(pcode_y[n][1],pcode_y[n][2]),<$0 enddef;
+def message_unknown(expr n) =
+ unknown_s[incr unknown_cnt]:="*Unknown found in block("AND decimal(n)AND")";
+ message "["AND decimal(fig_num)AND"]"AND unknown_s[unknown_cnt];
+ message "";
+enddef;
%-------------------------------------------------------------------------------------------------
-vardef abs_adress primary n = if (n>=si)and(n<=bd_):: (_tmp_line,n) else:: n-4095 fi enddef;
+vardef abs_adress primary n =
+ if numeric n:: if (n>=si)and(n<=bd_):: (_tmp_line,n) else:: n-4095 fi else:: _nop fi enddef;
primarydef a from_until b = (_from,a),(_until,b) enddef;
-primarydef a op_quot b = if (known a)and(known b):: add_parts(a,b) else:: _nop fi enddef;
+primarydef a bop_qut b = if (known a)and(known b):: add_parts(a,b) else:: _nop fi enddef;
primarydef a fuse__ b = pcode_extend(_fuse_ext,a,b,2,0) enddef;
primarydef a fuse___ b = pcode_extend(_fuse_ext,a,b,3,0) enddef;
primarydef a fuse____ b = pcode_extend(_fuse_ext,a,b,4,0) enddef;
-tertiarydef a op_equ b = if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef;
-tertiarydef a op_col b = if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef;
-tertiarydef a op_hat b = if (known a)and(known b):: (_tmp_rot,b),a else:: _nop fi enddef;
-tertiarydef a op_til b = if (known a)and(known b):: (_tmp_line,b),a else:: _nop fi enddef;
-tertiarydef a op_lth b = if (known a)and(known b):: (_tmp_env,b),a else:: _nop fi enddef;
-tertiarydef a op_bqu b = if (known a)and(known b):: (_tmp_len,b),a else:: _nop fi enddef;
-def chg_length primary n = (_chg_slen,n) enddef;
-def rot_angle primary n = if known n:: (_rot_ang,n) else:: _nop fi enddef;
-def cyc_atom primary n = if known n:: (_cyc,n) else:: _nop fi enddef;
+tertiarydef a bop_equ b = if (known a)and(known b):: set_bond(a,b) else:: _nop fi enddef;
+tertiarydef a bop_col b = if (known a)and(known b):: set_atom(a,b) else:: _nop fi enddef;
+tertiarydef a bop_hat b = if (known a)and(numeric b):: (_tmp_rot,b),a else:: _nop fi enddef;
+tertiarydef a bop_til b = if (known a)and(numeric b):: (_tmp_line,b),a else:: _nop fi enddef;
+tertiarydef a bop_lth b = if (known a)and(numeric b):: (_tmp_env,b),a else:: _nop fi enddef;
+tertiarydef a bop_bqu b = if (known a)and(numeric b):: (_tmp_len,b),a else:: _nop fi enddef;
+def chg_length primary n = if numeric n:: (_set_len,n) else:: _nop fi enddef;
+def rot_angle primary n = if numeric n:: (_rot_ang,n) else:: _nop fi enddef;
+def cyc_atom primary n = if numeric n:: (_cyc,n) else:: _nop fi enddef;
def jump_atom secondary n = if n>=pcode_int_start:: move_pos(n) else::(_jp_atom,n) fi enddef;
-def jump_atom_abs secondary n = if n>=pcode_int_start::(_jp_atom,$1),move_pos(n)
- else::(_jp_atom,$n) fi enddef;
-def group_si secondary n = if known n:: (_group_si,n) else:: _nop fi enddef;
-def group_dm secondary n = if known n:: (_group_dm,n) else:: _nop fi enddef;
-def group_wf secondary n = if known n:: (_group_wf,n) else:: _nop fi enddef;
-def group_zf secondary n = if known n:: (_group_zf,n) else:: _nop fi enddef;
-def group_wv secondary n = if known n:: /n~wv else:: _nop fi enddef;
-def group_nb secondary n = if known n:: /n~nb else:: _nop fi enddef;
+def jump_atom_abs secondary n = if numeric n::
+ if n>=pcode_int_start::(_jp_atom,$1),move_pos(n) else::(_jp_atom,$n) fi else:: _nop fi enddef;
+def group_si secondary n = if numeric n:: (_group_si,n) else:: _nop fi enddef;
+def group_dm secondary n = if numeric n:: (_group_dm,n) else:: _nop fi enddef;
+def group_wf secondary n = if numeric n:: (_group_wf,n) else:: _nop fi enddef;
+def group_zf secondary n = if numeric n:: (_group_zf,n) else:: _nop fi enddef;
+def group_wv secondary n = if numeric n:: /n~wv else:: _nop fi enddef;
+def group_nb secondary n = if numeric n:: /n~nb else:: _nop fi enddef;
%=================================================================================================
def read_mcf(expr n)(text t)=
begingroup
if unknown inside_mc::
- save /,//,*,/*,*/,**,*/*,~,^,`,',<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,
- --,---,----,CP,CA,CC,DL,FR,inside_mc;
- inside_mc:=1; | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=NO_ATOM;
- \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; let ' == op_quot; let = ==op_equ;
- let : ==op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lth; let ` ==op_bqu;
- let -- == fuse__; let --- == fuse___; let ---- == fuse____; let } == );
- let @$ ==jump_atom_abs; let < ==rot_angle; let @ ==jump_atom; let & ==cyc_atom;
+ save /,//,*,/*,*/,**,*/*,~,^,`,',<,>,:,=,@,@$,$,&,&$,#,##,{,},|,||,--,---,----,
+ CP,CA,CC,DL,FR,inside_mc;
+ inside_mc:=1; | :=mark_adress; || :=reset_adress; ##:=reset_length;
+ let ' == bop_qut; let = ==bop_equ; let : ==bop_col; let ^ ==bop_hat; let ~ ==bop_til;
+ let > ==bop_lth; let ` ==bop_bqu; let -- == fuse__; let --- == fuse___; let ---- == fuse____;
+ let } == ); let @$ ==jump_atom_abs; let < ==rot_angle; let @ ==jump_atom; let & ==cyc_atom;
let # ==chg_length; let / ==group_si; let // ==group_dm; let */ ==group_wf; let /* ==group_zf;
let */* ==group_wv; let ** ==group_nb; let CP == pcode_add; let CA == pcode_add_adr;
let FR == fuse_ring_bonds; def DL(expr p)==CA(_set_line,dl,p) enddef;
@@ -359,18 +354,19 @@
def * primary p == (_numeric_inv,p) enddef;
fi
%----------------------------------------------------------------------------------------------
- pcode_cnt[n]:=0;
+ pcode_cnt[n]:=block_cnt:=0;
for list==t::
+ block_cnt:=block_cnt+1;
if known list::
if pair list::
pcode_x[n][Incr pcode_cnt[n]]:=xpart(list); pcode_y[n][pcode_cnt[n]]:=ypart(list);
ef numeric list::
- if list==_nop:: message "unknown command in "AND decimal(n);
+ if list==_nop:: message_unknown(block_cnt);
ef list>=pcode_emb_start:: expand_pcode(n,list);
else:: pcode_x[n][Incr pcode_cnt[n]]:=_mk_bond; pcode_y[n][pcode_cnt[n]]:=list;
fi
fi
- else:: message "unknown command in "AND decimal(n);
+ else:: message_unknown(block_cnt);
fi
endfor
endgroup
@@ -389,13 +385,13 @@
enddef;
%-------------------------------------------------------------------------------------------------
vardef read_adress(text t)=
- save :,',pcnt,start_num;
+ save :,',start_num;
let ' == , ; let : == from_until;
pcode_int:=pcode_int+1; pcnt:=0;
for list==t::
if known list::
if numeric list::
- if list==_nop:: message "unknown command in "AND decimal(pcode_int);
+ if list==_nop:: message_unknown(block_cnt);
else:: pcode_x[pcode_int][Incr pcnt]:=_numeric; pcode_y[pcode_int][pcnt]:=list;
fi
ef pair list::
@@ -407,7 +403,7 @@
else:: pcode_x[pcode_int][Incr pcnt]:=xpart(list); pcode_y[pcode_int][pcnt]:=ypart(list);
fi
fi
- else:: message "unknown command in "AND decimal(pcode_int);
+ else:: message_unknown(block_cnt);
fi
endfor
pcode_cnt[pcode_int]:=pcnt; pcode_int
@@ -417,13 +413,13 @@
if (pair a)and(pair b)::
pcode_x[Incr pcode_int][1]:=xpart a; pcode_y[pcode_int][1]:=ypart a;
pcode_x[pcode_int][2]:=xpart b; pcode_y[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2;
- elseif pair a::
+ ef (pair a)and(numeric b)::
pcode_x[Incr pcode_int][1]:=xpart a; pcode_y[pcode_int][1]:=ypart a;
if b>=pcode_emb_start:: pcode_x[pcode_int][2]:=b;
else:: pcode_x[pcode_int][2]:=_numeric; pcode_y[pcode_int][2]:=b;
fi
pcode_cnt[pcode_int]:=2;
- elseif pair b::
+ ef (numeric a)and(pair b)::
if a>=pcode_int_start::
pcode_x[a][Incr pcode_cnt[a]]:=xpart b; pcode_y[a][pcode_cnt[a]]:=ypart b;
elseif a>=pcode_emb_start::
@@ -433,10 +429,10 @@
pcode_x[Incr pcode_int][1]:=_numeric; pcode_y[pcode_int][1]:=a;
pcode_x[pcode_int][2]:=xpart b; pcode_y[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2;
fi
- elseif (a LT pcode_emb_start)and(b LT pcode_emb_start)::
+ ef (a LT pcode_emb_start)and(b LT pcode_emb_start)::
pcode_x[Incr pcode_int][1]:=_numeric; pcode_y[pcode_int][1]:=a;
pcode_x[pcode_int][2]:=_numeric; pcode_y[pcode_int][2]:=b; pcode_cnt[pcode_int]:=2;
- elseif (a>=pcode_int_start)and(b LT pcode_int_start)::
+ ef (a>=pcode_int_start)and(b LT pcode_int_start)::
if b>=pcode_emb_start:: pcode_x[a][Incr pcode_cnt[a]]:=b;
else:: pcode_x[a][Incr pcode_cnt[a]]:=_numeric; pcode_y[a][pcode_cnt[a]]:=b;
fi
@@ -446,124 +442,126 @@
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def fuse_ring(expr a,b) =
- CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CC(_len_s) CP(_chg_len,_ring_len)
+ CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_set_len,_ring_len)
for i==1 upto b-2:: CB(360 DIV b) endfor
CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
enddef;
%-------------------------------------------------------------------------------------------------
def fuse_ring_bonds(expr s,e,b,c) =
- CP(_jp_bond,s) CP(_rot_ang,180) CC(_len_s)
- if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CB(60) endfor
- ef b==5:: if c==2:: CP(_chg_len,1.25) CB(80) ef c==3:: CP(_chg_len,1.1) CB(78) CB(72) fi
- ef b==4:: CP(_chg_len,1.225) CB(105)
- fi
+ CP(_jp_bond,s) CP(_rot_ang,180)
+ if b==6:: CP(_set_len,1) for i==1 upto c-1:: CB(60) endfor
+ ef b==5:: if c==2:: CP(_set_len,1.25) CB(80) ef c==3:: CP(_set_len,1.1) CB(78) CB(72) fi
+ ef b==4:: CP(_set_len,1.225) CB(105) fi
CC(_len_e) if e<=0:: CP(_cyc_eB,e-c+1) else:: CP(_cyc_eB,e) fi
enddef;
%-------------------------------------------------------------------------------------------------
def fuse_ring_size(expr a,b,c) =
- CP(_jp_bond,a) CP(_rot_ang,180) CC(_len_s) CP(_chg_len,c DIV 10)
- if b==5:: CB(72-((c-9) MUL 1.5)) CB(72+(c-9)) CB(72+(c-9))
- ef b==6:: CB(60-(c-8)) for i==1 upto 3:: CB(60+((c-8) DIV 2)) endfor
- fi
+ CP(_jp_bond,a) CP(_rot_ang,180) CP(_set_len,c)
+ if b==5:: CB(72-((10c-9) MUL 1.5)) CB(63+10c) CB(63+10c)
+ ef b==6:: CB(68-10c) for i==1 upto 3:: CB(60+(5c-4)) endfor fi
CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
enddef;
%=================================================================================================
-vardef change_bond(expr a,b) =
- save pY;
- if known b:: pcode_cnt[Incr pcode_int]:=0;
- if numeric b::
- if (b>=si)and(b<=bd_)::
+vardef set_bond(expr a,b) =
+ pcode_cnt[Incr pcode_int]:=0;
+ if numeric b::
+ if (b>=si)and(b<=bd_)::
+ if a>=pcode_int_start::
+ for i==1 upto pcode_cnt[a]::
+ if pcode_x[a][i]==_numeric:: CA(_set_line,b,pcode_y[a][i])
+ elseif pcode_x[a][i]==_numeric_inv::
+ if b==dl:: CA(_set_line,dr,pcode_y[a][i])
+ ef b==dr:: CA(_set_line,dl,pcode_y[a][i]) fi
+ fi
+ endfor
+ else:: CP(_set_adr,a) CP(_set_line,b)
+ fi
+ ef (b>=?3)and(b<=Ph2)or(b>=pcode_int_start)::
+ if numeric a::
if a>=pcode_int_start::
for i==1 upto pcode_cnt[a]::
- if pcode_x[a][i]==_numeric:: CA(_set_line,b,pcode_y[a][i])
- elseif pcode_x[a][i]==_numeric_inv::
- if b==dl:: CA(_set_line,dr,pcode_y[a][i])
- ef b==dr:: CA(_set_line,dl,pcode_y[a][i]) fi
+ ay:=pcode_y[a][i];
+ if pcode_x[a][i]==_numeric::
+ if b==Ph1:: fuse_ring(ay,6) DL(-2) DL(-4)
+ ef b==Ph2:: fuse_ring(ay,6) DL(-1) DL(-3) DL(-5)
+ else:: fuse_ring(ay,b-?3+3) fi
+ ef pcode_x[a][i]==_fuse_ext::
+ if b==?6:: FR(param_e[ay][1],param_e[ay][2],6,6-param_e[ay][3])
+ ef b==?5:: FR(param_e[ay][1],param_e[ay][2],5,5-param_e[ay][3])
+ ef b==?4:: FR(param_e[ay][1],param_e[ay][2],4,2) fi
fi
endfor
- else:: CP(_set_adr,a) CP(_set_line,b)
- fi
- elseif (b>=?3)and(b<=?6[15])::
- if numeric a::
- if a>=pcode_int_start::
- for i==1 upto pcode_cnt[a]::
- pY:=pcode_y[a][i];
- if pcode_x[a][i]==_numeric::
- if b==Ph1:: fuse_ring(pY,6) DL(-2) DL(-4)
- ef b==Ph2:: fuse_ring(pY,6) DL(-1) DL(-3) DL(-5)
- ef (b>=?5[11])and(b<=?6[15]):: fuse_ring_size(a,pcode_x[b][1],pcode_y[b][1])
- else:: fuse_ring(pY,b-?3+3)
- fi
- ef pcode_x[a][i]==_fuse_ext::
- if b==?6:: FR(param_e[pY][1],param_e[pY][2],6,6-param_e[pY][3])
- ef b==?5:: FR(param_e[pY][1],param_e[pY][2],5,5-param_e[pY][3])
- ef b==?4:: FR(param_e[pY][1],param_e[pY][2],4,2)
- fi
- fi
- endfor
- else::
- if b==Ph1:: fuse_ring(a,6) DL(-2) DL(-4)
- ef b==Ph2:: fuse_ring(a,6) DL(-1) DL(-3) DL(-5)
- ef (b>=?5[11])and(b<=?6[15]):: fuse_ring_size(a,pcode_x[b][1],pcode_y[b][1])
- else:: fuse_ring(a,b-?3+3) fi
+ else::
+ if b==Ph1:: fuse_ring(a,6) DL(-2) DL(-4)
+ ef b==Ph2:: fuse_ring(a,6) DL(-1) DL(-3) DL(-5)
+ ef b>=pcode_int_start::
+ if (pcode_x[b][1]==_set_len)and(pcode_x[b][2]>=?5)and(pcode_x[b][2]<=?6)::
+ fuse_ring_size(a,pcode_x[b][2]-?3+3,pcode_y[b][1]) fi
+ else:: fuse_ring(a,b-?3+3)
fi
- ef pair a::
- if b==?6:: FR(param_e[ypart a][1],param_e[ypart a][2],6,6-param_e[ypart a][3])
- ef b==?5:: FR(param_e[ypart a][1],param_e[ypart a][2],5,5-param_e[ypart a][3])
- ef b==?4:: FR(xpart a,ypart a,4,2)
- fi
fi
+ ef pair a::
+ if b==?6:: FR(param_e[ypart a][1],param_e[ypart a][2],6,6-param_e[ypart a][3])
+ ef b==?5:: FR(param_e[ypart a][1],param_e[ypart a][2],5,5-param_e[ypart a][3])
+ ef b==?4:: FR(xpart a,ypart a,4,2) fi
fi
- elseif color b:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorB,cntC,a) fi
- pcode_int
- fi
+ else:: message_unknown(block_cnt);
+ fi
+ elseif color b:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorB,cntC,a) fi
+ pcode_int
enddef;
%-------------------------------------------------------------------------------------------------
-vardef change_atom(expr a,b)=
- if known b:: pcode_cnt[Incr pcode_int]:=pcnt:=0;
- if numeric b::
- if (b GT pcode_emb_start)and(b<=pcode_atm_end):: CA(_chg_atom,b,a)
- ef b==NH:: CA(_chg_atom,N,a) if sw_expand==0:: CP(_tmp_line,nl) fi
- CC(_group_s) CA(_group_si,H,a) CC(_group_e)
- ef b==N?:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,_,a) CC(_group_e)
- ef b==N?2:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,!,a) CC(_group_e)
- ef b==?O:: CC(_group_s) CA(_group_dm,O,a) CC(_group_e)
- ef b==?NH:: CC(_group_s) CA(_group_dm,NH,a) CC(_group_e)
- ef b==??:: CP(_tmp_rot, 35) CC(_group_s) CA(_group_si,_,a) CC(_group_e)
- CP(_tmp_rot,-35) CC(_group_s) CA(_group_si,_,a) CC(_group_e)
- ef b==n_:: CC(_group_s) CP(_set_add,MIS) CP(_chg_add,a) CC(_group_e)
- ef b==p_:: CC(_group_s) CP(_set_add,PLS) CP(_chg_add,a) CC(_group_e)
- fi
- ef pair b::
- CC(_group_s)
- if a>=pcode_emb_start::
- for i==1 upto pcode_cnt[a]::
- if pcode_x[a][i]==_numeric:: CA(xpart(b),ypart(b),pcode_y[a][i])
- ef pcode_x[a][i]==_numeric_inv::
- if xpart(b)==_group_wf:: CA(_group_zf,ypart(b),pcode_y[a][i])
- ef xpart(b)==_group_zf:: CA(_group_wf,ypart(b),pcode_y[a][i]) fi
- else:: CP(pcode_x[a][i],pcode_y[a][i])
+vardef set_atom(expr a,b)=
+ pcode_cnt[Incr pcode_int]:=pcnt:=f_type:=0;
+ if numeric b:: if (b>=?)and(b<=?dm):: bx:=pcode_x[b][1]; by:=pcode_y[b][1]; f_type:=1; fi
+ ef pair b:: bx:=xpart(b); by:=ypart(b); f_type:=1;
+ ef color b:: f_type:=2;
+ fi
+ if f_type==0::
+ if (b GT pcode_emb_start)and(b<=pcode_atm_end):: CA(_chg_atom,b,a)
+ ef b==NH:: CA(_chg_atom,N,a) if sw_expand==0:: CP(_tmp_line,nl) fi
+ CC(_group_s) CA(_group_si,H,a) CC(_group_e)
+ ef b==N?:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e)
+ ef b==N?2:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,!,a) CC(_group_e)
+ ef b==?O:: CC(_group_s) CA(_group_dm,O,a) CC(_group_e)
+ ef b==?NH:: CC(_group_s) CA(_group_dm,NH,a) CC(_group_e)
+ ef b==??:: CP(_tmp_rot, 35) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e)
+ CP(_tmp_rot,-35) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e)
+ ef b==n_:: CC(_group_s) CP(_set_add,MIS) CP(_chg_add,a) CC(_group_e)
+ ef b==p_:: CC(_group_s) CP(_set_add,PLS) CP(_chg_add,a) CC(_group_e)
+ ef b==_nop:: message_unknown(block_cnt);
+ fi
+ ef f_type==1::
+ CC(_group_s)
+ if a>=pcode_emb_start::
+ for i==1 upto pcode_cnt[a]::
+ if pcode_x[a][i]==_numeric:: CA(bx,by,pcode_y[a][i])
+ ef pcode_x[a][i]==_numeric_inv::
+ if bx==_group_wf:: CA(_group_zf,by,pcode_y[a][i])
+ ef bx==_group_zf:: CA(_group_wf,by,pcode_y[a][i])
fi
- endfor
- else:: CA(xpart(b),ypart(b),a) fi
- CC(_group_e)
- ef color b:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorA,cntC,a)
- fi
- pcode_cnt[pcode_int]:=pcode_cnt[pcode_int]; pcode_int
+ else:: CP(pcode_x[a][i],pcode_y[a][i])
+ fi
+ endfor
+ else:: CA(bx,by,a) fi
+ CC(_group_e)
+ ef f_type==2:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorA,cntC,a)
fi
+ pcode_cnt[pcode_int]:=pcode_cnt[pcode_int]; pcode_int
enddef;
%-------------------------------------------------------------------------------------------------
-def pcode_add(expr c,p)= pcode_x[pcode_int][Incr pcode_cnt[pcode_int]]:=c;
- pcode_y[pcode_int][pcode_cnt[pcode_int]]:=p;
+def pcode_add(expr x,y)= pcode_x[pcode_int][Incr pcode_cnt[pcode_int]]:=x;
+ pcode_y[pcode_int][pcode_cnt[pcode_int]]:=y;
enddef;
-def pcode_add_adr(expr c,p,a)=
+%-------------------------------------------------------------------------------------------------
+def pcode_add_adr(expr x,y,a)=
if a>=pcode_emb_start::
for i==1 upto pcode_cnt[a]::
- if pcode_x[a][i]==_numeric:: pcode_add(_set_adr,pcode_y[a][i]) pcode_add(c,p)
+ if pcode_x[a][i]==_numeric:: pcode_add(_set_adr,pcode_y[a][i]) pcode_add(x,y)
else:: pcode_add(pcode_x[a][i],pcode_y[a][i])
fi
endfor
- else:: pcode_add(_set_adr,a) pcode_add(c,p)
+ else:: pcode_add(_set_adr,a) pcode_add(x,y)
fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -625,9 +623,9 @@
%=================================================================================================
def drawm(text t)=
begingroup
- save f_bra,temp_strA,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos,
- tpos,f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA,
- group_num,markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe,
+ save f_bra,temp_strA,len_e_T,len_ee_T,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos,tpos,
+ f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,
+ knownA,markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe,
group_par,group_cnt,group_com,colorA,colorB,aW,aH,fW,fH,hW,hW,hH,qH,fP,hP,ww,aw,ap,am,
Ls,Le,pA,zA,zL;
numeric group_com[][],group_par[][],group_cnt[],colorA[],colorB[];
@@ -641,7 +639,8 @@
%===============================================================================================
read_mcf(0)(t,(_com,_term));
proc_bond_atom(0)(1);
- if (group_num>0)and(not scan_bit(sw_abbreviate,Group)): expand_group(1); fi
+ backboneA:=cntA; backboneB:=cntB;
+ if (group_num>0)and(not scan_bit(sw_omit,Group)): expand_group(1); fi
%-scaling---------------------------------------------------------------------------------------
if blength>1: blen:=blength; proc_size_setup; proc_skeleton(0); proc_scaling;
elseif blength>0: blen:=fig_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling;
@@ -654,10 +653,13 @@
proc_skeleton(0); proc_scaling;
if (mol_ht/mol_wd)>(m_ht/m_wd):
if ypart(msize)>1: factor:=ypart(msize)/mol_ht;
- else: factor:=((fig_ht-2ypart(fmargin))*ypart(msize))/mol_ht; fi
+ else: factor:=((fig_ht-2ypart(fmargin))*ypart(msize))/mol_ht;
+ fi
else:
if xpart(msize)>1: factor:=xpart(msize)/mol_wd;
- else: factor:=((fig_wd-2xpart(fmargin))*xpart(msize))/mol_wd; fi fi
+ else: factor:=((fig_wd-2xpart(fmargin))*xpart(msize))/mol_wd;
+ fi
+ fi
exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup;
endfor
if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling; fi
@@ -685,27 +687,25 @@
for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i); fi endfor
%-atom numbering------------------------------------------------------------------------------
if scan_bit(sw_numbering,Atom):
- for i=1 upto cntA:
- if (i>=numbering_start)and(i<=numbering_end):
- defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale;
- if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
- erase fill unitsquare xscaled nW yscaled nH shifted (posA[i]-(nW/2,nH/2));
- draw unitsquare xscaled nW yscaled nH shifted (posA[i]-(nW/2,nH/2)) wpcs 0.1;
- label(decimal(i),posA[i]);
- fi
+ if scan_bit(sw_numbering,All): numbering_end:=cntA; else: numbering_end:=backboneA; fi
+ for i=1 upto numbering_end:
+ defaultscale:=.2blen/defaultsize; nH:=1.2defaultsize*defaultscale;
+ if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
+ erase fill fullcircle xscaled 1.1nW yscaled 1.1nH shifted posA[i] wpcs 0.1;
+ draw fullcircle xscaled 1.1nW yscaled 1.1nH shifted posA[i] wpcs 0.1;
+ if numberfont="draw": draw_number(i,posA[i]); else: label(decimal(i),posA[i]); fi
endfor
fi
%-bond numbering------------------------------------------------------------------------------
if scan_bit(sw_numbering,Bond):
- for i=1 upto cntB:
- if (i>=numbering_start)and(i<=numbering_end):
- defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale;
- if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
- nH:=defaultsize*defaultscale; tpos:=.5[posA[sB[i]],posA[eB[i]]];
- erase fill unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2));
- draw unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2)) wpcs 0.1;
- label(decimal(i),tpos);
- fi
+ if scan_bit(sw_numbering,All): numbering_end:=cntB; else: numbering_end:=backboneB; fi
+ for i=1 upto numbering_end:
+ defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale;
+ if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
+ nH:=defaultsize*defaultscale; tpos:=.5[posA[sB[i]],posA[eB[i]]];
+ erase fill unitsquare xscaled nW yscaled 1.05nH shifted (tpos-(nW/2,1.05nH/2));
+ draw unitsquare xscaled nW yscaled 1.05nH shifted (tpos-(nW/2,1.05nH/2)) wpcs 0.1;
+ if numberfont="draw": draw_number(i,tpos); else: label(decimal(i),tpos); fi
endfor
fi
%---------------------------------------------------------------------------------------------
@@ -718,7 +718,7 @@
mol_pic[cntM]:=currentpicture;
clearit;
fi
- if sw_output>=Calc: proc_calc(0); fi
+ proc_calc(0);
endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
@@ -757,7 +757,7 @@
if strA[i]<>0:
nU:=nD:=nP:=nL:=nR:=0;
for j=1 upto length(str_tbl[strA[i]]):
- tempc:=subc(j,str_tbl[strA[i]]);
+ tempc:=substring(j-1,j) of str_tbl[strA[i]];
if tempc="^": nU:=.5atom_wd; ef tempc="_": nD:=.5atom_wd;
ef (tempc<>"{")and(tempc<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(tempc)];
fi
@@ -776,8 +776,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_bond_atom(expr a)(expr n)=
f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=temp_strA:=f_at:=0;
- bondL:=rate_cr; lenT:=rate_cr; sB[0]:=0; eB[0]:=1; lineT:=si;
- addAT:=markA:=markB:=saveA:=saveB:=0;
+ addAT:=markA:=markB:=saveA:=saveB:=sB[0]:=0; bondL:=rate_cr; lenT:=rate_cr; eB[0]:=1; lineT:=si;
%-----------------------------------------------------------------------------------------------
for i=n upto pcode_cnt[a]: pX:=pcode_x[a][i]; pY:=pcode_y[a][i];
if pX=_mk_bond: if (pY=0)and(rotT<>0): rotT:=0; fi add_atom(0);
@@ -786,12 +785,13 @@
ef pY=_rest: markA:=saveA; markB:=saveB;
ef pY=_moff: markA:=markB:=0;
ef pY=_term: termA;
- ef pY=_len_s: temp_lenE:=bondL; ef pY=_len_e: bondL:=temp_lenE;
- ef pY=_len_ss: temp_lenF:=bondL; ef pY=_len_ee: bondL:=temp_lenF;
+ ef pY=_len_s: len_e_T:=bondL; ef pY=_len_e: bondL:=len_e_T;
+ ef pY=_len_ss: len_ee_T:=bondL; ef pY=_len_ee: bondL:=len_ee_T;
ef pY=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
if lenT<>rate_cr: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi
- ef pY=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0;
- lineT:=si; lenT:=rate_cr; fi
+ ef pY=_group_e: f_at:=f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0;
+ lineT:=si; lenT:=rate_cr;
+ fi
ef pX=_set_atom: temp_strA:=pY;
ef pX=_group_si: add_group(pY);
ef pX=_group_dm: lineT:=dm; add_group(pY);
@@ -802,11 +802,13 @@
ef pX=_jp_absA: sB[cntB+1]:=pY; f_bra:=1; temp_cntB:=cntB;
ef pX=_chg_atom: strA[getA(adrT)]:=pcode_y[pY][1];
ef pX=_chg_len: if pY=_ring_len: bondL:=ringL; else: bondL:=pY; fi
- ef pX=_chg_slen: temp_lenE:=bondL; if pY=_ring_len: bondL:=ringL; else: bondL:=pY; fi
+ ef pX=_set_len: len_e_T:=bondL; if pY=_ring_len: bondL:=ringL; else: bondL:=pY; fi
ef pX=_get_len: if pY=_tmp_len: if bondL=rate_cr: bondL:=lenT; fi
ef pY=_ring_len:
- if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
- else: ringL:=lenB[getB(pY)]; fi
+ if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi
+ fi
+ else: ringL:=lenB[getB(pY)];
+ fi
ef pX=_tmp_len: lenT:=pY;
ef pX=_set_line: lineB[getB(adrT)]:=pY;
ef pX=_tmp_line: lineT:=pY;
@@ -826,8 +828,8 @@
enddef;
%-------------------------------------------------------------------------------------------------
def add_group(expr n)=
- if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi
- group_cnt[incr group_num]:=0; store_group(_jp_absA,nE)
+ if f_at=1: nA:=getA(adrT); check_adrA(nA); else: nA:=cntA+1; fi
+ group_cnt[incr group_num]:=0; store_group(_jp_absA,nA)
store_group(_com,_mark)
store_group(_com,_len_s)
if lineT<>nb: store_group(_tmp_line,lineT) fi
@@ -858,7 +860,8 @@
if f_bra=0: strA[incr cntA]:=temp_strA; sB[cntB]:=cntA;
addA[cntA]:=addAT; addAT:=temp_strA:=add_rot[cntA]:=0;
if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi
- else: f_bra:=0; fi
+ else: f_bra:=0;
+ fi
if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi
enddef;
%-------------------------------------------------------------------------------------------------
@@ -867,9 +870,8 @@
def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skeleton(expr n)=
- markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=0;
- envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle;
- angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
+ markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0;
+ angA[0]:=angB[0]:=angX[0]:=0; lineT:=si; angT:=mangle; posA[0]:=posBs:=posBe:=(0,0);
%-----------------------------------------------------------------------------------------------
for i=1 upto pcode_cnt[n]: pX:=pcode_x[n][i]; pY:=pcode_y[n][i];
if pX=_mk_bond: if (pY=0)and(rotT<>0):pY:=rotT; rotT:=0; fi add_bond(pY,1);
@@ -903,23 +905,27 @@
cntB:=cntB+1;
if nA>-3700: angB[cntB]:=angT:=(angT+nA) mod 360; else: angB[cntB]:=angT:=nA+4095; fi
if f=1:
- if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
+ if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,1.12atom_wd,angT);
else:
nA:=lenB[cntB]; if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
posBe:=sfrt(posBs,nA*blen+nB,angT); fi
posA[cntA+1]:=posBe; f_term:=0;
- else: f_term:=1; fi
+ else: f_term:=1;
+ fi
posBs:=posBe;
enddef;
%-------------------------------------------------------------------------------------------------
vardef arrange_ang(expr n)=
- if cntB=0: angT:=(angT-180) mod 360; 180
- else: if envB>=pcode_emb_start: pcode_y[envB][cntB-temp_cntB]
- else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi
- ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi
- ef abs(envB)<=180: envB
- fi
- fi
+ if f_bra=1: 0
+ else:
+ if cntB=0: angT:=(angT-180) mod 360; 180
+ else: if envB>=pcode_emb_start: pcode_y[envB][cntB-temp_cntB]
+ else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi
+ ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi
+ ef abs(envB)<=180: envB
+ fi
+ fi
+ fi
fi
enddef;
%-------------------------------------------------------------------------------------------------
@@ -941,19 +947,25 @@
def termB= if f_term=0: if f_bra=0: angX[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef;
%-------------------------------------------------------------------------------------------------
vardef glu_atom(expr n)=
- if strA[n]<>0: nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind nE,cosd nE)*nF)+++nF else: 0 fi
+ save squ_a,hwd,glu_n;
+ if strA[n]<>0:
+ squ_a:=angT mod 90; hwd:=0.5atom_wd; glu_n:=(iif(squ_a<45,sind squ_a,cosd squ_a)*hwd)+++hwd;
+ glu_n
+ else: 0
+ fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_atom(expr n)=
if atomfont<>"draw": defaultfont:=atomfont; defaultsize:=atom_wd; fi
- temps:=str_tbl[strA[n]]; slen:=length(temps); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n];
+ atom_s:=str_tbl[strA[n]]; slen:=length(atom_s); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n];
if (angX[n]<=90)or(angX[n]>=270): sdir:=1; else: sdir:=-1; fi
for i=1 upto slen:
- if nC=0: tempc:=subc(i,temps);
+ if nC=0: tempc:=substring(i-1,i) of atom_s;
if (sdir=-1)and(tempc="{"):
- nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j+1,temps)="}"; endfor
+ nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif substring(j,j+1) of atom_s="}"; endfor
fi
- else: nC:=nC-1; tempc:=subc(nD+nC,temps); fi
+ else: nC:=nC-1; tempc:=substring(nD+nC-1,nD+nC) of atom_s;
+ fi
if tempc="_": raise_pos:=iif(raise_pos=(0,0),(0,-.5atom_wd),(0,0));
ef tempc="^": raise_pos:=iif(raise_pos=(0,0),(0, .5atom_wd),(0,0));
ef (tempc<>"{")and(tempc<>"}"):
@@ -973,6 +985,18 @@
fi
if scan_bit(sw_frame,Atom): draw frameA[n] wpcs thickness_frame; fi
enddef;
+%-------------------------------------------------------------------------------------------------
+def draw_number(expr n,p)=
+ begingroup
+ save atom_wd,bond_pen_wd,slen,spos;
+ pair spos;
+ atom_wd:=.18blen; bond_pen_wd:=.012blen; temps:=decimal(n); slen:=length(temps); spos:=p;
+ for i=1 upto slen:
+ if i=1: spos:=spos-(slen*.35atom_wd-.35atom_wd,0); else: spos:=spos+(0.73atom_wd,0); fi
+ draw_char(substring(i-1,i) of temps,spos);
+ endfor
+ endgroup
+enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_bond(expr n)=
nL:=lineB[n]; angL:=angB[n]; nS:=sB[n]; nE:=eB[n]; f_col:=0;
@@ -982,12 +1006,13 @@
Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9);
ef strA[nS]=0: Ls:=posA[nS]; Le:=zL ISP frameA[nE]; pA:=(.15,1);
ef strA[nE]=0: Ls:=zL ISP frameA[nS]; Le:=posA[nE]; pA:=(0,.85);
- else: Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1); fi
+ else: Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1);
+ fi
zA:=Ls--Le; lenL:=length(Le-Ls);
%-----------------------------------------------------------------------------------------------
if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1;fi fi
pickup pencircle scaled bond_pen_wd;
- if (nL=si)or(scan_bit(sw_abbreviate,Bond)): draw zA;
+ if (nL=si)or(scan_bit(sw_omit,Bond)): draw zA;
ef nL=dl: draw zA; draw sfrt(subpath pA of zA,bondgap,ap);
ef nL=dr: draw zA; draw sfrt(subpath pA of zA,bondgap,am);
ef nL=dm: draw sfrt(zA,bondgap/1.75,ap); draw sfrt(zA,bondgap/1.75,am);
@@ -1042,25 +1067,30 @@
ef nL=arc_ltr: draw posA[nS]+(0,iif(strA[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw)
..0.5[posA[nS],posA[nE]]+(0,1.7aw)..posA[nE]+(0,.8aw)
--posA[nE]+(0,iif(strA[nE]=0,0,.6aw));
- %----------------------------------------------------------------------------------------------
fi
if f_col=1: drawoptions(); fi
enddef;
%------------------------------------------------------------------------------------------------
-def wz_put(expr a,b,c)= nB:=round(lenL/hash_gap);
- for i=1 upto nB: nA:=i/nB; if i=1: nD:=0; else: nD:=(i-ratio_hash_black)/nB; fi
+def wz_put(expr a,b,c)=
+ nB:=round(lenL/hash_gap);
+ for i=1 upto nB:
+ nA:=i/nB; if i=1: nD:=0; else: nD:=(i-ratio_hash_black)/nB; fi
fill nD[a,b]--nD[a,c]--nA[a,c]--nA[a,b]--cycle;
endfor
enddef;
%------------------------------------------------------------------------------------------------
-def bz_put(expr a,b,c,d)= nB:=round(lenL/hash_gap);
- for i=0 upto nB-1: nA:=i/nB; nD:=nA+ratio_hash_black/nB;
+def bz_put(expr a,b,c,d)=
+ nB:=round(lenL/hash_gap);
+ for i=0 upto nB-1:
+ nA:=i/nB; nD:=nA+ratio_hash_black/nB;
fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle;
endfor
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def char_size_set(expr w,h)(expr s)=
- for j=1 upto length(s): nN:=ASCII(subc(j,s)); tbl_char_wd[nN]:=w; tbl_char_ht[nN]:=h; endfor
+ for j=1 upto length(s):
+ nA:=ASCII(substring(j-1,j) of s); tbl_char_wd[nA]:=w; tbl_char_ht[nA]:=h;
+ endfor
enddef;
%-------------------------------------------------------------------------------------------------
char_size_set( 1, 1)("CGHMNOQW");
@@ -1099,7 +1129,7 @@
aW:=atom_wd*tbl_char_wd[ASCII(s)]*(1-2ratio_atomgap_atom);
aH:=atom_wd*tbl_char_ht[ASCII(s)]*(1-2ratio_atomgap_atom);
cpos:=p-(aW/2,atom_wd/2*(1-2ratio_atomgap_atom));
- fP:=bond_pen_wd*ratio_char_bond;
+ fP:=atom_wd*ratio_char_atom;
hP:=fP/2; qP:=fP/4; fW:=aW-hP; hW:=aW/2; fH:=aH-hP; hH:=aH/2; qH:=aH/4;
%-----------------------------------------------------------------------------------------------
pickup pencircle scaled fP;
@@ -1108,12 +1138,13 @@
ef s="O": dw circ_O;
ef s="N": dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0);
ef s="S": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH);
- ef s="F": dwh Z_q--Z_u; dwh (0,.45aH)--(fW,.45aH); dw Z_b--Z_r;
+ ef s="F": dwh Z_q--Z_u; dwh (.1hP,.48aH)--(fW-hP,.48aH); dwv Z_b--Z_r;
ef s="P": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
ef s="I": dwv Z_x--Z_s; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH);
ef s="l": dwv Z_g--Z_f; dwh Z_s--Z_r; dwh Z_x--Z_z;
ef s="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z_s..(hP,.65aH); dwh Z_d--Z_a;
- ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.98)circ_Oh shifted (0,hH-hP); dwh (.3aW,hH)--Z_y;
+ ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.95)circ_Oh shifted (0,hH-hP);
+ dwh (.3aW,hH)--(.7aW,hH);
ef s="4": dwh Z_j--Z_k; dwv Z_l--(0.75aW,aH)--(1.2hP,qH+hP); dwv (.75aW+qP,aH)--(1.7hP,qH+hP);
ef s="-": dwh Z_m--Z_o;
ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o;
@@ -1165,8 +1196,8 @@
ef s="z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d;
ef s="0": dw Z_m...Z_s...Z_o...Z_x...cycle;
ef s="1": dwv Z_g--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP);
- ef s="5": dwh Z_q--Z_u; dwv Z_r--(hP,.55fH);
- cdw (qP,.18aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH);
+ ef s="5": dwh Z_q--Z_u-(hP,0); dwv Z_r--(hP,.55fH);
+ cdw (qP,.25aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH);
ef s="6": dw Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z_f;
ef s="7": dwh (0,.fH)--Z_u; dwvs(1.2)(aW-1.2hP,aH-fP)--(.4aW,0);
ef s="8": dw circ_Oh; dw (hP,.75aH)...Z_s...(fW,.75aH)...Z_y...cycle;
@@ -1175,29 +1206,37 @@
fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def warning_bond(expr a)=
+def warn_valence(expr a)=
if addA[a]=0:
- warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds");
+ warning_s[incr warning_cnt]:="!Strange valence "&str_tbl[strA[a]]&"(A"&decimal(a)&") has"&
+ fdr(2)(bond_cntA)&" bonds";
+ message "["&decimal(fig_num)&"]"&warning_s[warning_cnt]; message "";
fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef erase_char(expr s)=
- sS:="";
- if (length(s)>=4)and(s<>"COOH"):
- for i=1 upto length(s): sC:=subc(i,s); if scan_c(sC,"{}_^+")=0: sS:=sS&sC; fi endfor sS
+ temps:=""; nA:=length(s);
+ if (nA>=4)and(s<>"COOH"):
+ for i=1 upto nA:
+ tempc:=substring(i-1,i) of s;
+ if scan_c(tempc,"{}_^+")=0: temps:=temps&tempc; fi
+ endfor
+ temps
else: s
fi
enddef;
%-------------------------------------------------------------------------------------------------
-vardef forbidden_to_underbar(expr t)= sS:="";
- for i=1 upto length(t):
- sC:=subc(i,t); if scan_c(sC,forbiddens)>0: sS:=sS&"_"; else: sS:=sS&sC; fi
+vardef forbidden_to_underbar(expr s)=
+ temps:=""; nA:=length(s);
+ for i=1 upto nA:
+ tempc:=substring(i-1,i) of s;
+ if scan_c(tempc,forbiddens)>0: temps:=temps&"_"; else: temps:=temps&tempc; fi
endfor
- sS
+ temps
enddef;
%=================================================================================================
def proc_calc(expr n)=
- MW_n:=MI_n:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nE:=pcode_emb_start;
+ MW_n:=MI_n:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nA:=pcode_emb_start;
for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
for i=1 upto cntA:
knownA:=bond_cntA:=0; nS:=strA[i];
@@ -1206,23 +1245,23 @@
if (sB[j]=i)or(eB[j]=i): bond_cntA:=bond_cntA+bond_num[j]; fi
endfor
Bcnt[i]:=bond_cntA;
- if ((nS=0)or(nS=(C-nE)))and(bond_cntA<4):
+ if ((nS=0)or(nS=(C-nA)))and(bond_cntA<4):
hideH[i]:=4-bond_cntA; hideH_cnt:=hideH_cnt+hideH[i]; else: hideH[i]:=0;
fi
- if nS=0: if bond_cntA>4: warning_bond(i) fi
- ef nS=(O-nE): if bond_cntA<>2: warning_bond(i) fi
- ef nS=(N-nE): if (bond_cntA<>3)and(bond_cntA<>5): warning_bond(i) fi
- ef nS=(S-nE): if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warning_bond(i) fi
- ef nS=(H-nE): if bond_cntA<>1: warning_bond(i) fi
- ef nS=(OH-nE): if bond_cntA<>1: warning_bond(i) fi
- ef nS=(COOH-nE): if bond_cntA<>1: warning_bond(i) fi
- ef nS=(NH2-nE): if bond_cntA<>1: warning_bond(i) fi
- ef nS=(CN-nE): if bond_cntA<>1: warning_bond(i) fi
- ef nS=(P-nE): if bond_cntA<>5: warning_bond(i) fi
- ef nS=(C-nE): if bond_cntA>4: warning_bond(i) fi
- ef nS=(F-nE): if bond_cntA<>1: warning_bond(i) fi
- ef nS=(Cl-nE): if bond_cntA<>1: warning_bond(i) fi
- ef nS=(Br-nE): if bond_cntA<>1: warning_bond(i) fi
+ if nS=0: if bond_cntA>4: warn_valence(i) fi
+ ef nS=(O-nA): if bond_cntA<>2: warn_valence(i) fi
+ ef nS=(N-nA): if (bond_cntA<>3)and(bond_cntA<>5): warn_valence(i) fi
+ ef nS=(S-nA): if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warn_valence(i) fi
+ ef nS=(H-nA): if bond_cntA<>1: warn_valence(i) fi
+ ef nS=(OH-nA): if bond_cntA<>1: warn_valence(i) fi
+ ef nS=(COOH-nA): if bond_cntA<>1: warn_valence(i) fi
+ ef nS=(NH2-nA): if bond_cntA<>1: warn_valence(i) fi
+ ef nS=(CN-nA): if bond_cntA<>1: warn_valence(i) fi
+ ef nS=(P-nA): if bond_cntA<>5: warn_valence(i) fi
+ ef nS=(C-nA): if bond_cntA>4: warn_valence(i) fi
+ ef nS=(F-nA): if bond_cntA<>1: warn_valence(i) fi
+ ef nS=(Cl-nA): if bond_cntA<>1: warn_valence(i) fi
+ ef nS=(Br-nA): if bond_cntA<>1: warn_valence(i) fi
fi
for j=1 upto tbl_group_end:
if str_tbl[nS]=tbl_atom_str[j]:
@@ -1237,7 +1276,7 @@
fi
exitif knownA=1;
endfor
- if knownA=0: warning(" Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i)); fi
+ if knownA=0: message " Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i); fi
endfor
%-------------------------------------------------------------------------------------
sumA[2]:=sumA[2]+hideH_cnt; if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi
@@ -1251,56 +1290,58 @@
enddef;
%=================================================================================================
def proc_report_out=
+ block_cnt_s:=split_str(mc,",")(block_s);
file_output:=jobname&"-report.txt";
- printf "===========================================================================";
- printf " No["&decimal(fig_num)&"],Name<"& EN&">,Category<"&CAT&">,File<"&file_input&">";
- printf "---------------------------------------------------------------------------";
- for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
- printf "---------------------------------------------------------------------------";
- printf " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Block"&
- "["&decimal(block_cnt+1)&"]"&",Code pair["&decimal(pcode_cnt[0])&
- "],Warning["&decimal(warning_cnt)&"]";
- printf "---------------------------------------------------------------------------";
- printf "" for i=EQU,CLN,QES,AMK,AMP,HSH,GTN,BAR,QUT,TLD,HAT,BQT,LTN:
- if tbl_asc[i]>=1: &" "&char(i)&"["&decimal(tbl_asc[i])&"]" fi
- endfor ;
- printf "---------------------------------------------------------------------------";
- printf " Width["&fdr(8)(mol_wd)&"],Height["&fdr(8)(mol_ht)&"],"&
+ puts "===========================================================================";
+ puts " No["&decimal(fig_num)&"],Name<"& EN&">,Category<"&CAT&">,File<"&file_input&">";
+ puts "---------------------------------------------------------------------------";
+ puts " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Block"&
+ "["&decimal(block_cnt_s)&"]"&",BackboneA["&decimal(backboneA)&"]"&
+ ",BackboneB["&decimal(backboneB)&"]"&",Group["&decimal(group_num)&"]";
+ puts "---------------------------------------------------------------------------";
+ for i=1 upto mc_row: puts (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
+ puts "---------------------------------------------------------------------------";
+ for i=1 upto block_cnt_s: puts "["&fdl(3)(i)&"] "&block_s[i]; endfor
+ puts "- unknown and warning -----------------------------------------------------";
+ for i=1 upto unknown_cnt: puts unknown_s[i]; endfor
+ for i=1 upto warning_cnt: puts warning_s[i]; endfor
+ puts "---------------------------------------------------------------------------";
+ puts " Width["&fdr(8)(mol_wd)&"],Height["&fdr(8)(mol_ht)&"],"&
" Shift x["& fdr(8)(minX)&"],Shift y["&fdr(8)(minY)&"]";
- printf " Bond length["&fdr(8)(blen)&"],Atom size["&fdr(8)(atom_wd)&"]";
- printf "---------------------------------------------------------------------------";
- printf " Atom["&decimal(cntA)&"],Bond["&decimal(cntB)&
+ puts " Bond length["&fdr(8)(blen)&"],Atom size["&fdr(8)(atom_wd)&"]";
+ puts "---------------------------------------------------------------------------";
+ puts " Atom["&decimal(cntA)&"],Bond["&decimal(cntB)&
"],Ring["&decimal(cntB-cntA+1)&"],Hide H["&decimal(hideH_cnt)&"]";
- printf "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>";
+ puts "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>";
for i=1 upto cntA:
- printf " A"&fdl(6)(i)&fsl(8)(erase_char(str_tbl[strA[i]]))&
+ puts " A"&fdl(6)(i)&fsl(8)(erase_char(str_tbl[strA[i]]))&
" ("&fdr(10)(round(xpart(posA[i])/blen))&" , "&
fdr(10)(round(ypart(posA[i])/blen))&" ) "&fdr(4)(Bcnt[i])&
iif(hideH[i]>0,fdr(6)(hideH[i])," ") if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi;
endfor
- printf "---------------------------------------------------------------------------";
- printf "< NO. >< bond (sdt)><angle +( +- )><length ( pt )>";
+ puts "---------------------------------------------------------------------------";
+ puts "< NO. >< bond (sdt)><angle +( +- )><length ( pt )>";
for i=1 upto cntB:
nC:=lenB[i]; if nC=_size_atom: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
nB:=angB[i]; if nB>180: nB:=nB-360; fi
- printf " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
+ puts " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
" ("&fdr(3)(bond_num[i])&")"&fdr(8)(round(angB[i]))&
" ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")";
endfor
- printf "---------------------------------------------------------------------------";
- printf "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
+ puts "---------------------------------------------------------------------------";
+ puts "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
for i=1 upto tbl_atom_max:
if sumA[i]>=1:
- printf " "&fsl(5)(erase_char(tbl_atom_str[i]))&
+ puts " "&fsl(5)(erase_char(tbl_atom_str[i]))&
"("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(8)(sumA[i])
&" "&fdr(7)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
fi
endfor
- printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(mw)&"["&fsr(12)(MI)&"]";
- printf "---------------------------------------------------------------------------";
- printf " Weight Calc: "&mw if MW<>"-": &" - Input: "&MW&" = "&fdr(9)(MW_n-scantokens(MW)) fi;
- printf " Fomula Calc: "&fm if FM<>"-": &" "&iif(fm=FM,"=","<>")&" Input: "&FM fi;
- printf "===========================================================================";
+ puts " Molecular Weight [Mono Isotopic] = "&fsr(12)(mw)&"["&fsr(12)(MI)&"]";
+ puts "---------------------------------------------------------------------------";
+ puts " Weight Calc: "&mw if MW<>"-": &" - Input: "&MW&" = "&fdr(9)(MW_n-scantokens(MW)) fi;
+ puts " Fomula Calc: "&fm if FM<>"-": &" "&iif(fm=FM,"=","<>")&" Data: "&FM fi;
+ puts "===========================================================================";
enddef;
%=================================================================================================
def proc_mol_out(expr n)=
@@ -1308,54 +1349,54 @@
file_output:="m"&fit_zero(fig_num)&"-"&EN_&".mol";
%-V2000---------------------------------------------------------------------------------------
if n=2000:
- printf ""; printf " -MCFtoMOL- "&fsl(20)(EN); printf "";
- printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000";
+ puts ""; puts " -MCFtoMOL- "&fsl(20)(EN); puts "";
+ puts fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000";
for i=1 upto cntA:
- printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "&
+ puts fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "&
fsl(2)(erase_char(str_tbl[strA[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0";
endfor
for i=1 upto cntB:
- if lineB[i]<>0: printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
+ if lineB[i]<>0: puts fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
fdr(3)(bond_stereo(lineB[i]))&" 0 0";
fi
endfor
- printf "M END";
+ puts "M END";
%-V3000---------------------------------------------------------------------------------------
elseif n=3000:
- printf ""; printf " -MCFtoMOL- "&fsl(20)(EN); printf "";
- printf " 0 0 0 0 0 0 0 0 0 0 0 V3000";
- printf "M V30 BEGIN CTAB";
- printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
- printf "M V30 BEGIN ATOM";
+ puts ""; puts " -MCFtoMOL- "&fsl(20)(EN); puts "";
+ puts " 0 0 0 0 0 0 0 0 0 0 0 V3000";
+ puts "M V30 BEGIN CTAB";
+ puts "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
+ puts "M V30 BEGIN ATOM";
for i=1 upto cntA:
- printf "M V30 "&decimal(i)&" "&erase_char(str_tbl[strA[i]])&" "&
+ puts "M V30 "&decimal(i)&" "&erase_char(str_tbl[strA[i]])&" "&
decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
endfor
- printf "M V30 END ATOM"; printf "M V30 BEGIN BOND";
+ puts "M V30 END ATOM"; puts "M V30 BEGIN BOND";
for i=1 upto cntB:
if lineB[i]<>0:
- printf "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
+ puts "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
" "&decimal(sB[i])&" "&decimal(eB[i])
if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi;
fi
endfor
- printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END"; fi
+ puts "M V30 END BOND"; puts "M V30 END CTAB"; puts "M END"; fi
enddef;
%=================================================================================================
def proc_mc_out=
file_output:="temp-mc.aux";
if mc_length<100:
- nN:=split_str(mc,",")(arg_s); nA:=0; temps:="";
- for i=1 upto nN:
- if i=nN: temps:=temps&arg_s[i]; printf temps;
- ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; printf temps&arg_s[i]&","; temps:="";
+ nB:=split_str(mc,",")(arg_s); nA:=0; temps:="";
+ for i=1 upto nB:
+ if i=nB: temps:=temps&arg_s[i]; puts temps;
+ ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; puts temps&arg_s[i]&","; temps:="";
else: temps:=temps&arg_s[i]&",";
fi
endfor
- else: for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
+ else: for i=1 upto mc_row: puts (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
fi
- printf EOF;
+ puts EOF;
enddef;
%=================================================================================================
vardef fit_zero(expr n)= if n<=9: "00" ef n<=99: "0" else: "" fi &decimal(n) enddef;
@@ -1416,7 +1457,13 @@
NO_ATOM:=`("",0,0);
tbl_atom_end:=tbl_cnt;
%-----------------------------------------------------------------------------------------------
- if sw_expand=0:
+ !:=!1:='((_mk_bond,_arrange_ang));
+ if sw_expand=1:
+ CH3:='(/H,/H^60,/H^-60); NH:='(N,/H); NH2:='(N,/H^60,/H^-60); NO2:='(N,//O^60,//O^-60);
+ OH:='(O,!,H); NO:='(N,//O); CONH2:='(//O,!,NH2); SH:='(S,!,H); SO2H:='(S,//O^60,/OH^-60);
+ SO3H:='(S,/OH,//O^60,//O^-60); CHO:='(//O^-60,/H^60); COOH:='(//O^-60,/OH^60); CN:='(!~tm,N);
+ ONa:='(O,!,Na); SO3Na:='(S,/ONa,//O^60,//O^-60);
+ else:
CH3:=``("C{H_3_}")(C,H,H,H); CH2:=``("C{H_3_}")(C,H,H); CN:=``("CN")(C,N); OH:=``("OH")(O,H);
COOH:=``("COOH")(C,O,O,H); COONa:=``("COO{Na}")(C,O,O,Na); CHO:=``("CHO")(C,H,O);
NO:=``("NO")(N,O); NO2:=``("N{O_2_}")(N,O,O); NH2:=``("N{H_2_}")(N,H,H);
@@ -1426,7 +1473,8 @@
%-----------------------------------------------------------------------------------------------
tbl_group_end:=tbl_cnt; pcode_atm_end:=pcode_num;
?:='((_group_si,NO_ATOM)); ?wf:=?w:='((_group_wf,NO_ATOM)); ?zf:=?z:='((_group_zf,NO_ATOM));
- ?O:='((_group_dm,O)); NH:='(N,/H~nl); ?NH:='((_group_dm,NH));
+ ?dm:=?d:='((_group_dm,NO_ATOM)); ?O:='((_group_dm,O)); ?S:='((_group_dm,S)); NH:='(N,/H~nl);
+ ?NH:='((_group_dm,NH));
%-----------------------------------------------------------------------------------------------
?H:='(/H); ?F:='(/F); ?Cl:='(/Cl); ?OH:='(/OH); ?OH:='(/COOH); ?NH2:='(/NH2);
for i=3 upto 20: ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90)
@@ -1433,31 +1481,21 @@
for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee));
endfor
Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl);
- for i=5,6: for j=11 upto 15: ?[i][j]:='((i,j)); endfor endfor
%-----------------------------------------------------------------------------------------------
- !:=!1:='((_mk_bond,_arrange_ang)); !db:=!d:='(!~db); !tm:=!t:='(!~tm); !wf:=!w:='(!~wf);
- !zf:=!z:='(!~zf); !wb:='(!~wb); !zb:='(!~zb); !dl:='(!~dl); !dr:='(!~dr); !dm:='(!~dm);
+ !db:=!d:='(!~db); !tm:=!t:='(!~tm); !wf:=!w:='(!~wf); !zf:=!z:='(!~zf); !wb:='(!~wb);
+ !zb:='(!~zb); !dl:='(!~dl); !dr:='(!~dr); !dm:='(!~dm);
for i==2 upto 20:
![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee));
endfor
- ?!:='(/_,!); ?!d:='(/_,!d); ?!2:='(/_,!2); ??!:='(/_,/_^60,60); ??:='(/_^35,/_^-35);
- !?:='(!,/_); !?!:='(!?,!); !??!:='(!,??,!); ?2:='(/!); !?2:='(!,?2); ?2!:='(?2,!);
+ ?!:='(?,!); ?!d:='(?,!d); ?!2:='(?,!2); ??!:='(?,?^60,60); ??:='(?^35,?^-35);
+ !?:='(!,?); !?!:='(!?,!); !??!:='(!,??,!); ?2:='(/!); !?2:='(!,?2); ?2!:='(?2,!);
n_:='((_set_add,MIS)); p_:='((_set_add,PLS));
- zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv);
mark_adress:='((_com,_mark)); reset_adress:='((_com,_moff)); reset_length:='((_com,_len_e));
%-----------------------------------------------------------------------------------------------
- if sw_expand=1:
- CH3:='(/H,/H^60,/H^-60); NH:='(N,/H); NH2:='(N,/H^60,/H^-60); NO2:='(N,//O^60,//O^-60);
- OH:='(O,!,H); NO:='(N,//O); CONH2:='(//O,!,NH2); SH:='(S,!,H); SO2H:='(S,//O^60,/OH^-60);
- SO3H:='(S,/OH,//O^60,//O^-60); CHO:='(//O^-60,/H^60); COOH:='(//O^-60,/OH^60); CN:='(!~tm,N);
- ONa:='(O,!,Na); SO3Na:='(S,/ONa,//O^60,//O^-60);
- fi
- %-----------------------------------------------------------------------------------------------
- ?F!F:='(/F,60,F); ?Cl!Cl:='(/Cl,60,Cl); ?Br!Br:='(/Br,60,Br); ?F?F!F:='(/F,/F^60,60,F);
+ ?F!F:='(/F,60,F); ?F?F!F:='(/F,/F^60,60,F); ?Br!Br:='(/Br,60,Br); ?Cl!Cl:='(/Cl,60,Cl);
?Cl?Cl!Cl:='(/Cl,/Cl^60,60,Cl);
%-----------------------------------------------------------------------------------------------
- N!:='(N,!); N?:='(N,/_); N!2:='(N,!3); N!2:='(N,!3); !N:='(!,N);
- N?!:='(N,?!); N?2:='(N,?2); N?2!:='(N?2,!); N?!2:='(N,?!2);
+ N!:='(N,!); N?:='(N,?); N!2:='(N,!3); N!2:='(N,!3); !N:='(!,N); N?!:='(N,?!); N?2:='(N,?2);
S?O:='(S,?O); S?O!:='(S?O,!); ?O?O:='(?O^-35,?O^35); S?O?O:='(S,?O?O); S?O?O!:='(S?O?O,!);
O!:='(O,!); O!2:='(O,!2); O!3:='(O,!3); S!:='(S,!); S!2:='(S,!2); S!3:='(S,!3);
%-----------------------------------------------------------------------------------------------
@@ -1465,10 +1503,8 @@
NH!:='(NH,!); NH!2:='(NH,!2); !NH:='(!,NH); !NH!:='(!,NH!);
%-----------------------------------------------------------------------------------------------
!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !S?O:='(!,S?O); !O:='(!,O); !dO:='(!d,O);
- !O!:='(!,O!); !O!2:='(!,O!2); !O!3:='(!,O!3); !S!:='(!,S!); !S!2:='(!,S!2); !S!3:='(!,S!3);
+ !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F); !O!:='(!,O!); !S!:='(!,S!);
!COOH:='(!,COOH); ?COOH:='(/COOH); !CH3:='(!,CH3); !CN:='(!,CN); !CHO:='(!,CHO); !NO2:='(!,NO2);
- !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F); !?F!F:='(!,?F!F); !?Cl!Cl:='(!,?Cl!Cl);
- !?F?F!F:='(!,?F?F!F); !?Cl?Cl!Cl:='(!,?Cl?Cl!Cl);
!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8);
!Ph:='(!,Ph); !?OH:='(!,?OH); ?OH!:='(?OH,!);
%-----------------------------------------------------------------------------------------------
@@ -1488,25 +1524,27 @@
message "pcode_emi =" & decimal(pcode_emi_start) &" => " & decimal(pcode_int);
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef checkm(expr s)=
- save mc_char,mc_adr,mc_asc,char_cnt,lens,f_depth;
- string err_type[];
+ save mc_char,mc_adr,mc_asc,err_type,char_cnt,lens,f_exit;
numeric mc_char[],mc_asc[],mc_adr[];
- err_cnt:=char_cnt:=block_cnt:=f_depth:=0; nA:=1; lens:=length(s);
- err_type[0]:="no mc-row "; err_type[1]:="mismatch () "; err_type[2]:="mismatch {} ";
- err_type[3]:="mismatch [] "; err_type[4]:="missing arg "; err_type[5]:="extra arg ";
%---------------------------------------------------------------------------------------------
+ string err_type[];
+ err_cnt:=char_cnt:=0; nA:=1; lens:=length(s);
+ err_type[0]:="Error no mc-row "; err_type[1]:="Error mismatch ()";
+ err_type[2]:="Error mismatch {}"; err_type[4]:="Error missing arg";
+ err_type[5]:="Error extra arg ";
+ %---------------------------------------------------------------------------------------------
if mc_row>=1:
for i=1 upto 128: tbl_asc[i]:=0; endfor
- for i=1 upto lens: mc_char[i]:=ASCII(subc(i,s)); endfor
+ for i=1 upto lens: mc_char[i]:=ASCII(substring(i-1,i) of s); endfor
forever:
- temps:=substring (nA-1,nA) of s;
- if (temps<>",")and(temps<>" "): nF:=0;
- for j=1 upto rw_cnt: nC:=lenw[j]-1;
+ tempc:=substring (nA-1,nA) of s;
+ if (tempc<>",")and(tempc<>" "): f_exit:=0;
+ for j=1 upto rw_cnt:
+ nC:=lenw[j]-1;
if substring (nA-1,nA+nC) of s=rw[j]:
- for k=1 upto nC: mc_char[nA]:=j; mc_char[nA+k]:=BLK; endfor
- nF:=1; nA:=nA+nC;
+ for k=1 upto nC: mc_char[nA]:=j; mc_char[nA+k]:=BLK; endfor nA:=nA+nC; f_exit:=1;
fi
- exitif nF=1;
+ exitif f_exit=1;
endfor
fi
nA:=nA+1; exitif nA>=lens;
@@ -1518,21 +1556,19 @@
%-- argument check -------------------------------------------------------------------------
for i=1 upto char_cnt:
nA:=mc_asc[i-1]; nB:=mc_asc[i]; nC:=mc_asc[i+1]; tbl_asc[nB]:=tbl_asc[nB]+1;
- if nB=CMA: if f_depth=0: block_cnt:=block_cnt+1; fi
- ef (nB=EQU)or(nB=CLN)or(nB=HAT)or(nB=BQT)or(nB=TLD)or(nB=LTN): % =,:,^,`,~,>
- if (nA=CMA)or(nC=CMA): proc_err(4,i) fi
- ef (nB=AMK)or(nB=AMP)or(nB=GTN)or(nB=HSH): % @,&,<,#
- if nA<>CMA: proc_err(5,nB) fi if nC=CMA: proc_err(4,i) fi
- ef (nB=SLS)or((nB>=7)and(nB<=11)): % /,*/*,//,/*,*/,**
- if (nA<>CMA)and(nA<>CLN)and(nA<>PRS): proc_err(5,i) fi
- if (nC=CMA): proc_err(4,i) fi
+ if (nB=EQU)or(nB=CLN)or(nB=HAT)or(nB=BQT)or(nB=TLD)or(nB=LTN)or(nB=QUT): % =,:,^,`,~,>,'
+ if (nA=CMA)or(nC=CMA)or(nA=QUT)or(nC=QUT): proc_err(4,i) fi
+ ef (nB=AMK)or(nB=AMP)or(nB=GTN): % @,&,<,$
+ if nA<>CMA: proc_err(5,nB) fi if (nC=CMA)or(nC=QUT): proc_err(4,i) fi
+ ef (nB=SLS)or((nB>=1)and(nB<=5)):
+ if (nA<>CMA)and(nA<>CLN)and(nA<>PRS): proc_err(5,i) fi % /,*/*,//,/*,*/,**
+ if (nC=CMA)or(nC=QUT): proc_err(4,i) fi
+ ef nB=DOL: if (nC=QUT)or(nC=CMA): proc_err(4,i) fi
fi
- if (nB=PRS)or(nB=BRS): f_depth:=f_depth+1; ef (nB=PRE)or(nB=BRE): f_depth:=f_depth-1; fi
endfor
%-- brackets balance check -----------------------------------------------------------------
if tbl_asc[PRS]<>tbl_asc[PRE]: proc_err(1,0) fi % mismatch ()
if tbl_asc[BRS]<>tbl_asc[BRE]: proc_err(2,0) fi % mismatch {}
- if tbl_asc[BKS]<>tbl_asc[BKE]: proc_err(3,0) fi % mismatch []
else: proc_err(0,0) fi
%---------------------------------------------------------------------------------------------
%%%%%%% err_cnt>0: readstring;
@@ -1541,26 +1577,25 @@
%-------------------------------------------------------------------------------------------------
def proc_err(expr e,n)=
err_cnt:=err_cnt+1;
- message "["&decimal(fig_num)&"]:"&err_type[e]
+ message "["&decimal(fig_num)&"]#"&err_type[e]
if n>=1: &"("&fdr(3)(n)&") "&substring(mc_adr[n]-2,mc_adr[n]+3) of mc fi ;
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def savem(expr s)=
file_output:=s;
- for i=1 upto ucount: for j=1 upto unit_lines[i]: printf row[i][j]; endfor endfor
+ for i=1 upto ucount: for j=1 upto unit_lines[i]: puts row[i][j]; endfor endfor
closefrom file_output;
enddef;
%-------------------------------------------------------------------------------------------------
def loadm(text s)=
begingroup
- save f_mcf,f_line,lines,unit_cnt,row_s,row_cnt,semic_cnt,info_cnt,order,min_n,max_n,firstc,
- sign_at,sign_n,filter_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,lib_unit_cnt,
- at_colon,at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sS,sT,sort_oder,
- tag_s,val_s;
- string row_s[][],sort_s,sort_tbl[],key_s,filter_tag[],filter_var[],sign_s[],sV,sS,sT,firstc,
- tag_s[][],val_s[][];
+ save f_mcf,lines,unit_cnt,row_s,row_cnt,info_cnt,order,min_n,max_n,sign_at,sign_n,tag_s,
+ val_s,filter_n,filter_tag,filter_val,filter_sign,filter_cnt,filter_p,lib_unit_cnt,at_colon,
+ at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sT,sort_oder;
+ string row_s[][],sort_s,sort_tbl[],key_s,filter_tag[],filter_val[],sign_s[],tag_s[][],val_s[][],
+ sV,sT;
numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[];
- lines:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1;
+ lines:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1;
file_input:=default_library;
sign_s1:="="; sign_s2:="<>"; sign_s3:="<"; sign_s4:=">"; sign_s5:="<="; sign_s6:=">=";
%-----------------------------------------------------------------------------------------------
@@ -1571,27 +1606,36 @@
if at_colon>=2: sign_at:=at_colon; sign_n:=0; at_n:=1;
ef at_equal>=2: if (at_equal-1)=at_less: sign_at:=at_equal; sign_n:=5; at_n:=2;
ef (at_equal-1)=at_greater: sign_at:=at_equal; sign_n:=6; at_n:=2;
- else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi
+ else: sign_at:=at_equal; sign_n:=1; at_n:=1;
+ fi
ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2;
- else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi
- ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; fi
- sT:=substring(0,sign_at-at_n) of list; sV:=substring(sign_at,length(list)) of list;
+ else: sign_at:=at_greater; sign_n:=4; at_n:=1;
+ fi
+ ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1;
+ fi
+ sT:=substring(0,sign_at-at_n) of list;
+ sV:=substring(sign_at,length(list)) of list;
%---------------------------------------------------------------------------------------------
if sign_n=0:
if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
ef sT="a": key_s:=sV; sort_oder:=0;
- ef sT="d": key_s:=sV; sort_oder:=1; fi
+ ef sT="d": key_s:=sV; sort_oder:=1;
+ fi
else:
- filter_tag[incr filter_cnt]:=sT; filter_sign[filter_cnt]:=sign_n;
- if (sign_n>=3)and(is_num(sV)=1): filter_var[filter_cnt]:=fix_num(sV);
- else: filter_var[filter_cnt]:=sV; fi
+ filter_tag[incr filter_cnt]:=sT;
+ filter_sign[filter_cnt]:=sign_n;
+ if (sign_n>=3)and(is_num(sV)=1): filter_val[filter_cnt]:=fix_num(sV);
+ else: filter_val[filter_cnt]:=sV;
+ fi
fi
endfor
%-----------------------------------------------------------------------------------------------
forever:
- temps:=readfrom file_input; exitif temps=EOF; firstc:=subc(1,temps);
+ line_s:=readfrom file_input;
+ exitif line_s=EOF;
+ firstc:=substring(0,1) of line_s;
if (firstc<>"%")or(sw_comment=1):
- row_s[unit_cnt][incr lines]:=temps;
+ row_s[unit_cnt][incr lines]:=line_s;
if firstc=";":
row_cnt[unit_cnt]:=lines; f_mcf:=lines:=0; filter_n:=1;
for i=1 upto filter_cnt: filter_p[i]:=0; endfor
@@ -1603,13 +1647,13 @@
for j=1 upto filter_cnt:
if filter_tag[j]=sT:
filter_p[j]:=1;
- if (filter_sign[j]>=3)and(is_num(sV)=1): temps:=fix_num(sV); else: temps:=sV; fi
- if filter_sign[j]=1: if not(temps= filter_var[j]): filter_n:=0; fi
- ef filter_sign[j]=2: if not(temps<>filter_var[j]): filter_n:=0; fi
- ef filter_sign[j]=3: if not(temps< filter_var[j]): filter_n:=0; fi
- ef filter_sign[j]=4: if not(temps> filter_var[j]): filter_n:=0; fi
- ef filter_sign[j]=5: if not(temps<=filter_var[j]): filter_n:=0; fi
- ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi
+ if (filter_sign[j]>=3)and(is_num(sV)=1): line_s:=fix_num(sV); else: line_s:=sV; fi
+ if filter_sign[j]=1: if not(line_s= filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=2: if not(line_s<>filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=3: if not(line_s< filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=4: if not(line_s> filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=5: if not(line_s<=filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=6: if not(line_s>=filter_val[j]): filter_n:=0; fi
fi
fi
endfor
@@ -1619,7 +1663,8 @@
if filter_n=1: if key_s<>"": sort_tbl[unit_cnt]:=sort_s; fi unit_cnt:=unit_cnt+1; fi
ef (firstc=":")or(firstc="="): f_mcf:=1; mc_row:=1;
ef (firstc<>"%")or(sw_comment=1):
- if f_mcf=1: mc_row:=mc_row+1; else: info[unit_cnt]:=info_cnt:=split_str(temps,";")(arg_s);
+ if f_mcf=1: mc_row:=mc_row+1;
+ else: info[unit_cnt]:=info_cnt:=split_str(line_s,";")(arg_s);
fi
fi
fi
@@ -1627,10 +1672,10 @@
ucount:=unit_cnt:=unit_cnt-1;
%=============================================================================================
message "* Input : "&file_input&" ["&decimal(lib_unit_cnt)&"]";
- message "* Output : ucount ["&decimal(ucount)&"]";
+ message "* Output : ucount ["&decimal(ucount)&"]"; message "";
if filter_cnt>=1:
for i=1 upto filter_cnt:
- message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_var[i];
+ message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_val[i];
endfor
if key_s<>"": message "* Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)");
fi
@@ -1639,14 +1684,14 @@
if key_s<>"":
for i=1 upto unit_cnt: order[i]:=0; endfor
for i=1 upto unit_cnt:
- if sort_oder=0: temps:="~";
+ if sort_oder=0: line_s:="~";
for j=1 upto unit_cnt:
- if order[j]=0: if sort_tbl[j]<temps: temps:=sort_tbl[j]; min_n:=j; fi fi
+ if order[j]=0: if sort_tbl[j]<line_s: line_s:=sort_tbl[j]; min_n:=j; fi fi
endfor
order[min_n]:=i; order_tbl[i]:=min_n;
- ef sort_oder=1: temps:=" ";
+ ef sort_oder=1: line_s:=" ";
for j=1 upto unit_cnt:
- if order[j]=0: if sort_tbl[j]>temps: temps:=sort_tbl[j]; max_n:=j; fi fi
+ if order[j]=0: if sort_tbl[j]>line_s: line_s:=sort_tbl[j]; max_n:=j; fi fi
endfor
order[max_n]:=i; order_tbl[i]:=max_n;
fi
@@ -1672,16 +1717,17 @@
enddef;
%=============================================================================================
vardef fix_num(expr s)=
- sS:=s; nN:=scan_c(".",sS);
- if nN=0: sS:=fsr(4)(sS); ef nN=1: sS:=" 0"&sS;
- ef nN=2: sS:=" "&sS; ef nN=3: sS:=" "&sS; ef nN=4: sS:=" "&sS;
+ temps:=s; nN:=scan_c(".",temps);
+ if nN=0: temps:=fsr(4)(temps); ef nN=1: temps:=" 0"&temps;
+ ef nN=2: temps:=" "&temps; ef nN=3: temps:=" "&temps; ef nN=4: temps:=" "&temps;
fi
- sS
+ temps
enddef;
%-------------------------------------------------------------------------------------------------
vardef is_num(expr s)=
for i=1 upto length(s):
- if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): nN:=1; else: nN:=0; fi
+ tempc:=substring(i-1,i) of s;
+ if ((tempc>="0")and(tempc<="9"))or(tempc="."): nN:=1; else: nN:=0; fi
endfor
nN
enddef;
@@ -1689,19 +1735,24 @@
vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef;
%-------------------------------------------------------------------------------------------------
vardef scan_char(expr c,s,d,n)=
- nN:=0;
- if d=0: for i=n upto length(s): if subc(i,s)=c: nN:=i; fi exitif nN>0; endfor
- ef d=1: for i=n upto length(s): if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor
- ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor
+ nN:=0; nA:=length(s);
+ if d=0: for i=n upto nA: if substring(i-1,i) of s=c: nN:=i; fi exitif nN>0; endfor
+ ef d=1: for i=n upto nA: if substring(i-1,i) of s<>c: nN:=i; fi exitif nN>0; endfor
+ ef d=-1: for i=nA downto n: if substring(i-1,i) of s<>c: nN:=i; fi exitif nN>0; endfor
fi
nN
enddef;
%-------------------------------------------------------------------------------------------------
-def scan_c(expr c,s)= scan_char(c,s,0,1) enddef;
+vardef scan_c(expr c,s)=
+ nN:=0; nA:=length(s);
+ for i=1 upto nA: if substring(i-1,i) of s=c: nN:=i; fi exitif nN>0; endfor
+ nN
+enddef;
%-------------------------------------------------------------------------------------------------
vardef split_str(expr s,c)(suffix v)=
- at_char[0]:=nN:=0; for i=1 upto length(s): if subc(i,s)=c: at_char[incr nN]:=i; fi endfor
- nN:=nN+1; at_char[nN]:=length(s)+1;
+ at_char[0]:=nN:=0; nA:=length(s);
+ for i=1 upto nA: if substring(i-1,i) of s=c: at_char[incr nN]:=i; fi endfor
+ at_char[incr nN]:=nA+1;
for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor
nN
enddef;
More information about the tex-live-commits
mailing list.