From 79b8341c125aa332597f45fedb0abc3b3005683e Mon Sep 17 00:00:00 2001 From: Karl Berry Date: Sun, 5 Jan 2025 20:57:40 +0000 Subject: mcf2graph (5jan25) git-svn-id: svn://tug.org/texlive/trunk@73324 c570f23f-e606-0410-a88d-b1316a301751 --- Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 28 +- Master/texmf-dist/doc/metapost/mcf2graph/README | 4 +- .../doc/metapost/mcf2graph/mcf_exa_soc.mp | 16 +- .../doc/metapost/mcf2graph/mcf_example.pdf | Bin 726937 -> 1130471 bytes .../doc/metapost/mcf2graph/mcf_example.tex | 21 +- .../doc/metapost/mcf2graph/mcf_manual.pdf | Bin 320128 -> 440038 bytes .../doc/metapost/mcf2graph/mcf_manual.tex | 826 +++++----- .../doc/metapost/mcf2graph/template_lib.mcf | 21 +- .../doc/metapost/mcf2graph/template_soc.mp | 10 +- Master/texmf-dist/metapost/mcf2graph/main_lib.mcf | 1634 ++++++++++---------- Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp | 1047 +++++++------ 11 files changed, 1878 insertions(+), 1729 deletions(-) diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 1dc42d20430..ec9283d51f2 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -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) diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index 101daf83058..d018c425118 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/README +++ b/Master/texmf-dist/doc/metapost/mcf2graph/README @@ -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@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 diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp index 463eeaa59bf..8cecf8c96d6 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp @@ -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"); diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf index c06c85627a6..fbff700d50c 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex index 9eda6a3192a..fca1224028e 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -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@num\@ne\relax% \advance\col@num\@ne\relax% -\ifnum\fig@num=276 \CONT@false% +\ifnum\fig@num=516 \CONT@false% \else% \sbox{\fig@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@num=0% \loop% \advance\fig@num\@ne\relax% -\ifnum\fig@num=25 \CONT@false% +\ifnum\fig@num=41 \CONT@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@num:\EN]}% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf index e57381594c6..e9b2ef24e32 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index e5a2b9997d8..73237243a4f 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -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@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 @@ sw_frame:=0; % 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 @@ -82,14 +81,14 @@ beginfigm \(<30,NH2,!~wb,/!Ph,!,COOH) endfigm % L-Tyrosine beginfigm \(<30,NH2,!~wb,/!Ph'(-3:/OH),!,COOH) endfigm % L-Triptophan -beginfigm \(<30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH) endfigm +beginfigm \(<30,NH2,!~wb,!,COOH,@2,!2,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH) endfigm \end{mplibcode} \\ \begin{mplibcode} % L-Prorine beginfigm \(<18,?5,3:NH,4:*/COOH) endfigm % L-Glutamine -beginfigm \(<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!,//O,!,NH2) endfigm +beginfigm \(<30,NH2,!~wb,!,COOH,@2,!2,!,?O,!,NH2) endfigm % L-Asparagine beginfigm \(<30,NH2,!~wb,/!'?O'!NH2,!,COOH) endfigm % L-Aspartic acid @@ -102,14 +101,14 @@ beginfigm \(<30,NH2,!~wb,/!2'COOH,!,COOH) endfigm % L-Lysine beginfigm \(<30,NH2,!~wb,/!4'NH2,!,COOH) endfigm % L-Arginine -beginfigm \(<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!2,NH,!,//NH,!,NH2) endfigm +beginfigm \(<30,NH2,!~wb,!,COOH,@2,!2`1,!2,NH,!,//NH,!,NH2) endfigm % L-Hystidine -beginfigm \(<30,NH2,!~wb,!,COOH,@2,\,!,|,?5,1'3=dl,3:N,5:NH) endfigm +beginfigm \(<30,NH2,!~wb,!,COOH,@2,!2,|,?5,1'3=dl,3:N,5:NH) endfigm \end{mplibcode} \\ \begin{mplibcode} % L-DOPA -beginfigm \(<30,NH2,!~wb,!,COOH,@2,\,!,Ph,-3'-4:/OH) endfigm +beginfigm \(<30,NH2,!~wb,!,COOH,@2,!2,Ph,-3'-4:/OH) endfigm % Ornithine beginfigm \(<30,NH2,!~wb,/!3'NH2,!,COOH) endfigm % Citrulline @@ -120,7 +119,7 @@ beginfigm \(<30,NH2,!4,COOH) endfigm \\ \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 @@ $n (0<=n<360): absolute angle 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 @@ endfigm \index{"!}% \begin{verbatim} ! : take value 60 or -60 depend on - current angle and environment + current angle !6 : !,!,!,!,!,! <-30,!6 @@ -191,13 +189,12 @@ endfigm %----------------------------------------- \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 @@ beginfigm endfigm \end{mplibcode} %----------------------------------------------------------------------------- -\subsubsection{Jump to atom} -\index{"@}% \begin{verbatim} -@n : Jump to An -** An: atom number(-999<=n<=4095) +take value 0 just after jump to atom +@n,! : !=0 -<-30,!6,@3,0,!,@5,-30 +<-30,!5,@3,! \end{verbatim} %----------------------------------------- \begin{mplibcode} @@ -227,74 +222,78 @@ beginfigm sw_trimming:=1; sw_numbering:=Atom; ratio_chain_ring:=1; - \(<-30,!6,@3,0,!,@5,-30) + \(<-30,!6,@3,!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- -\subsubsection{Branch bond} -\index{\textbackslash}% +\subsubsection{Jump to atom} +\index{"@}% \begin{verbatim} -\ : 0 +@n : Jump to An +** An: atom number(-999<=n<=4095) -<-30,!6,@3,\,! +<-30,!6,@3,0,@5,-30 \end{verbatim} %----------------------------------------- \begin{mplibcode} beginfigm #(60mm,16mm) #@(2mm,2mm) - sw_numbering:=Atom; sw_trimming:=1; + sw_numbering:=Atom; ratio_chain_ring:=1; - \(<-30,!6,@3,\,!) + \(<-30,!6,@3,0,@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 +@n,! : @n,! +@n,!w : @n,!~wf +@n,!z : @n,!~zf +@n,!d : @n,!~db +@n,!dr : @n,!~dr -<30,!8, -@2,\,!,@4,*\,!,@6,\*,!,@8,\\,!,@10,*\*,! +<30,!10, +@2,!,!,@4,!w,!,@6,!z,!,@8,!d,!,@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,@2,\,!,@4,*\,!,@6,\*,!,@8,\\,!,@10,*\*,!) + \(<30,!10,@2,!,!,@4,!w,!,@6,!z,!,@8,!d,!,@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 + : 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} 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} 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} %----------------------------------------------------------------------------- @@ -991,15 +1000,15 @@ endfigm \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} 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 @@ endfigm ^,`,> : 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 @@ beginfigm #(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 @@ endfigm ?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 @@ endfigm \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 @@ endfigm %----------------------------------------- \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 @@ endfigm %----------------------------------------- \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 @@ endfigm \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 @@ endfigm \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?! @@ -1169,14 +1177,16 @@ endfigm %----------------------------------------- \begin{mplibcode} beginfigm -#(60mm,10mm); +#(60mm,12mm); sw_trimming:=1; \(<30,!11`1.2,2:??,4:/!,6:/?!,8:/??!,10:/N?!) endfigm \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 @@ iBuOH:=''(!?!,OH); %----------------------------------------- \begin{mplibcode} beginfigm - #(60mm,10mm); + #(60mm,14mm); sw_trimming:=1; iBuOH:=''(!?!,OH); CF3:=``("{CF3}")(C,F,F,F); @@ -1204,16 +1214,14 @@ endfigm \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 @@ endfigm @$(x'y): Move l*(x,y) from origin(@1) ** l=bond length of ring -<30,?6,@3,!4,//O,!,O,n_^60,@$(6'1),H,p_^15 +<30,?6,@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,@3,\,!3,//O,!,O,n_^60,@$(6'1),H,p_^15) + \(<30,?6,@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 @@ endfigm \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 @@ endfigm \begin{verbatim} beginfigm %---------------- - atomfont:="cmr8"; + atomfont:="phvro8g"; %---------------- \(<30,Ph,2'5:N,3:/NH2,4:/COOH) endfigm @@ -1295,7 +1303,7 @@ endfigm \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 @@ endfigm \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 @@ default: offset_thickness=0.2pt 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 @@ endfigm \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 @@ endfigm \index{\textbar\textless()}% \begin{verbatim} |<(n): abbreviated form of max_blength:=n; -default: max_blength=10mm +default: max_blength=10mm \end{verbatim} %--------------------------------------------- \begin{mplibcode} @@ -1669,14 +1677,14 @@ endfigm \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} 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 @@ beginfigm 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 @@ endfigm \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 @@ default: ratio_atomgap_atom= 0.050 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 @@ default: ratio_hashgap_bond=0.12 %------------------------------------------------------ \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 @@ endfigm %----------------------------------------------------------------------------- \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 @@ sw_trimming:=0; ** default %------------------------------------------------------ \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 @@ sw_trimming:=1; %------------------------------------------------------ \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 @@ beginfigm #(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 @@ beginfigm '`("<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 @@ beginfigm '`("<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 @@ sw_frame=Atom \begin{mplibcode} beginfigm #(60mm,10mm); - sw_frame:=sw_frame+Atom; + sw_frame:=Atom; \(<30,COOH,!,COOH) endfigm \end{mplibcode} @@ -2064,7 +2065,7 @@ beginfigm %-------------------------- \(Ph) endfigm -beginfigm +beginfigm \(Ph) endfigm \end{verbatim} @@ -2117,7 +2118,7 @@ endfigm ratio_thickness_bond:=save_ratio; \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\section{Command} +\section{Command of mcf2graph} %----------------------------------------------------------------------------- \subsection{drawm [ \textbackslash{ }]} \index{drawm}% @@ -2155,10 +2156,21 @@ readm(string1,string2, ...); '`(): 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 @@ endfor 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 @@ putm: put figure 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 @@ -2523,41 +2537,39 @@ endfigm \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} %---------------------------------------------------- \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} %----------------------------------------------------------------------------- @@ -2567,47 +2579,47 @@ endfigm 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} %------------------------------------- \quad \begin{mplibcode} beginfigm - _"?3"#(12mm,15mm) + EN:="?3";#(12mm,15mm) @(0.5,1)\(<30,?3) endfigm %------------------------------- 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 %--------- ext_clear; %--------- beginfigm - _"?6"#(12mm,15mm) + EN:="?6";#(12mm,15mm) @(0.5,1)\(?6) endfigm \end{mplibcode} @@ -2622,7 +2634,7 @@ endfigm \begin{verbatim} beginfigm #(50mm,15mm) - \(<30,Ph,3=?5,@8,\,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH) + \(<30,Ph,3=?5,@8,!,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH) endfigm \end{verbatim} %------------------------------------------- @@ -2630,7 +2642,7 @@ endfigm loadm("EN<>*"); beginfigm #(50mm,15mm) - \(<30,Ph,3=?5,@8,\,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH) + \(<30,Ph,3=?5,@8,!,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -2641,7 +2653,7 @@ endfigm 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 @@ endfigm 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 @@ arc_br : arc bottom right 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 @@ endfigm 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 @@ endfigm \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 @@ beginfigm 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 @@ beginfigm '`( %------------------------------------------------------------------ "?6,5=dl,@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 @@ beginfigm '`( %------------------------------------------------------------------- "?6,5=dl,@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 @@ loadm("CAT=biological","MW>=285","MW<=288","a:EN"); 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,@9,\,Ph,2'6'14'15:/OH" +row[1][3]="<30,Ph,3=?6,9=dl,10:O,7:?O,@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][4]="@7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH" 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,@4,\,!d,!,!d,!,//O,!,?6,-6:N" +row[4][3]="<30,Ph,-1=?5,-1'-3:O,@4,!,!d,!,!d,!,?O,!,?6,-6:N" row[4][4]=";" \end{verbatim} %------------------------------------------------------------------------------ @@ -2839,7 +2846,7 @@ sw_comment=1: 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,@9,\,Ph,2'6'14'15:/OH" +row[1][4]="<30,Ph,3=?6,9=dl,10:O,7:?O,@9,!,Ph,2'6'14'15:/OH" row[1][5]=";" ** default sw_comment=0 @@ -2861,7 +2868,7 @@ MI : monoisotopic mass from data USE : the use \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 @@ endfigm \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 @@ endfigm \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 @@ endfigm; \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 @@ endfigm; \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 @@ endfigm; \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 @@ endfigm; \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,@-4`1,\,COOH,4:/OH^-165) % Citrate -@(1, 1)\(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) % cis-Aconitate -@(1, 0.58)\(<30,HOCO,!4,COOH,@-4,\`1,COOH,5:/OH) % Isocitrate -@(1, 0.05)\(<30,HOCO,!3,//O,!,COOH,@-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,@-4`1,!,COOH,4:/OH^-165) % Citrate +@(1, 1)\(<30,HOCO,!2,!~dr,!,COOH,@-4`1,!,COOH) % cis-Aconitate +@(1, 0.58)\(<30,HOCO,!4,COOH,@-4,!`1,COOH,5:/OH) % Isocitrate +@(1, 0.05)\(<30,HOCO,!3,?O,!,COOH,@-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 @@ sw_label_emu:=1; 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 @@ endfigm %------------------------------------------------------------------------ \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,@-4`1,\,COOH,4:/OH^-165) % Citrate -@(1, 1)\(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) % cis-Aconitate -@(1, 0.58)\(<30,HOCO,!4,COOH,@-4,\`1,COOH,5:/OH) % Isocitrate -@(1, 0.05)\(<30,HOCO,!3,//O,!,COOH,@-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,@-4`1,!,COOH,4:/OH^-165) % Citrate +@(1, 1)\(<30,HOCO,!2,!~dr,!,COOH,@-4`1,!,COOH) % cis-Aconitate +@(1, 0.58)\(<30,HOCO,!4,COOH,@-4,!`1,COOH,5:/OH) % Isocitrate +@(1, 0.05)\(<30,HOCO,!3,?O,!,COOH,@-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( 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 @@ endfigm %------------------------------------------------------------------------------ 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 @@ outputtemplate:="c%3c-%{EN_}.png"; > 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 @@ beginfigm '`( > 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:Adenine;MW:135.13;EXA:1 %------------------------------------------------------------------------------ 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 @@ sw_output:=Mcode; %% output 'temp-mc.aux' \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} @@ -3212,17 +3218,6 @@ sw_output=Mcode %% file name = 'temp-mc.aux' (result) <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 @@ CAT:biological;EN:Adenine;MW:135.13;EXA:1 (result) file name = 'temp-mc.aux' -<30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, - ?6,@-4,?6,@6,\,!,/*_^-40,*/OH^20,!,//O,!1,OH, +<30,?6,@4,?6,@-4,!,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,!w,!3, + ?6,@-4,?6,@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 @@ file name = 'temp-mc.aux' \paragraph{(Output)} \begin{verbatim} =========================================================================== - No[5],Name,Category,File + No[148],Name,Category,File +--------------------------------------------------------------------------- + Row[1],Length[12],Block[3],BackboneA[6],BackboneB[6],Group[1] --------------------------------------------------------------------------- -<30,?6,4'6=db,4:N,3://O,2:NH,5:/NH2 +<30,Ph,3:/OH --------------------------------------------------------------------------- - Row[1],Length[37],Block[7],Code pair[59],Warning[0] +[1 ] <30 +[2 ] Ph +[3 ] 3:/OH --------------------------------------------------------------------------- - =[1] :[4] ?[1] <[1] --------------------------------------------------------------------------- - 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. >( x axis , y axis ) 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)> - 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 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 @@ M END #(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 @@ M END #(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 @@ M END \texttt{\printindex} %------------------------------------------------------------------------ \end{document} -} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf index 644093afd99..92a0866c17a 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf @@ -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 @@ Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 %------------------------------------------------------------------- : %%%%%%% start MCF %%%%%% ?6,5=dl,@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; @@ -37,19 +36,17 @@ Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 Cat:biological;EN:Erythromycin;MW:733.93 %------------------------------------------------------------------- = %%%%%% start parameter setting %%%%%% - sw_output:=Fig+Calc; sw_frame:=Outside; fsize:=(50mm,30mm); fmargin:=(2mm,2mm); 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; diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp b/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp index 306757215c0..4bb88a493e0 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp @@ -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 diff --git a/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf b/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf index b81ade1ff63..8609cde48fd 100644 --- a/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf +++ b/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf @@ -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; : @@ -27,279 +27,274 @@ CAT:-;EN:-;MW:0;EXA:-; 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:- -: -<30,NH2,!2,COOH -; -%------------------------------------------------------------------------------ -CAT:biological;EN:L-Alanine;MW:89.10;EXA:- +CAT:amino acid;EN:L-Alanine;MW:89.10;EXA:1 : <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,@2,\,!,<24,|,?5,2=dr,5=dl,2=Ph,4:NH +<30,NH2,!wb,!COOH,@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,@2,\`1,!`1,!,?O!,NH2 +<30,NH2,!wb,!COOH,@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,@2,\`1,!`1,!2,NH!,?NH,!NH2 +<30,NH2,!wb,!COOH,@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,@2,\,!,|,?5,1'3=dl,3:N,5:NH +<30,NH2,!wb,!COOH,@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, |,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, @@ -307,21 +302,21 @@ hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##, #.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, |,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, |,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 @@ hexose_hp,#.5,{1^$270'2^$90'3^$270}:/OH,6^$90:/!OH,##, %============================================================================== 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 @@ CAT:biological;EN:Allicin;MW:162.28;EXA:1 <-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 @@ CAT:biological;EN:Vanillin;MW:152.15;EXA:1 <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 @@ CAT:biological;EN:gamma-Undecalactone;MW:184.27;EXA:- <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,@2,180~zf`1,&4~zb +<30,?6,3:??,5:?,5=db,@2,180~zf`1,&4~zb ; %------------------------------------------------------------------------------ CAT:biological;EN:beta-Pinene;MW:136.24;EXA:- : -<30,?6,3:??,5://_,@2,180~zf`1,&4~zb +<30,?6,3:??,5:?d,@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,@4,\,?O!,O!,!,Ph +<30,Ph,@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:Sphingosine;MW:299.50;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Tocopherol;MW:430.717;EXA:1 : -<30,Ph,3=?6,7:O,1'2'5:/_,8:/*_^60,6:/OH,@8,\,|,!12,4'8:/*_,12:/_ +<30,Ph,3=?6,7:O,1'2'5:?,8:?z^60,6:/OH,@8,!,|,!12,4'8:?z,12:? ; %------------------------------------------------------------------------------ CAT:biological;EN:Thiamine;MW:265.35;EXA:1 : -<30,Ph,4:/NH2,@3,\`1,!,<-12,?5,-1'-4=dl,1'5'8:N,11:S,6'9:/_, +<30,Ph,4:/NH2,@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:Pantothenic acid;MW:219.23;EXA:1 %------------------------------------------------------------------------------ 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 @@ CAT:biological;EN:Biotin;MW:244.31;EXA:1 <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,@-3,\,?O,!NH!,/*COOH,!3,COOH + @9,!,!NH!,Ph,@-3,!,?O,!NH!,/*COOH,!3,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Carotene;MW:536.8726;EXA:1 : -<30,?6,@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,@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,@4,\,*/OH,!2,NH! +<30,Ph,1'6:/OH,@4,!,*/OH,!2,NH! ; %------------------------------------------------------------------------------ CAT:biological;EN:Caffeine;MW:194.194;EXA:1 @@ -559,24 +553,24 @@ CAT:biological;EN:Nicotine;MW:162.23;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Capsaicin;MW:305.418;EXA:1 : -<30,Ph,1:/OH,6:/O!,@4,\,!NH!,?O,!7,?!,-3=dl +<30,Ph,1:/OH,6:/O!,@4,!,!NH!,?O,!7,?!,-3=dl ; %------------------------------------------------------------------------------ CAT:biological;EN:Gibberellin A3;MW:346.379;EXA:2 : -<18,?5,3=?7,5=?6[12],@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,@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,@-1,17,/*_,!4,?! + 1:*/OH,4'12:?w^60,{*9^60'10^180'11^-60'-1^-60}:/*H,@-1,17,?z,!4,?! ; %------------------------------------------------------------------------------ CAT:biological;EN:Resveratrol;MW:228.24;EXA:1 : -<30,Ph,@4,\,!d,!Ph,2'6'-3:/OH +<30,Ph,@4,!,!d,!Ph,2'6'-3:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Glutathione;MW:307.33;EXA:1 @@ -586,20 +580,20 @@ CAT:biological;EN:Glutathione;MW:307.33;EXA:1 %------------------------------------------------------------------------------ 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,@8,\,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH +<30,Ph,3=?5,@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,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,@6,22,70,&8,##, - 4'6'8'10'14'16'18'21'23'27=dl,@4,\`1.48~vf,Mg,&17~vb,@11,&27,@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,@3,!,54,?5,@-2,!,54,?5,@-2,!,54,?5,@-2,!,&5,@6,22,70,&8,##, + 4'6'8'10'14'16'18'21'23'27=dl,@4,!`1.48~vf,Mg,&17~vb,@11,&27,@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:Alizarin;MW:240.21;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Indigo;MW:262.26;EXA:1 : -<30,Ph,3=?5,@-2,\\,?5,-3=Ph2,7'14:NH,9'11:?O +<30,Ph,3=?5,@-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,@-2,\\,?5,-3=Ph2,7'14:NH,9'11:?O,1'-2:/Br +<30,Ph,3=?5,@-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,@3,\,!7,Ph,8'13=dr,9'11:?O,6'-3:/OH,5'-4:/O! +<30,Ph,@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 @@ CAT:biological;EN:Berberine;MW:336.36;EXA:1 <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,@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,@9,!,Ph,-2'-3:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Flavone;MW:222.24;EXA:1 @@ -648,12 +642,12 @@ CAT:biological;EN:Flavone;MW:222.24;EXA:1 <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:Flavonol;MW:238.24;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Cianidanol;MW:290.27;EXA:1 : -<30,Ph,3=?6,@8,*\,Ph,7:O,{1'5'9~zf'13'14}:/OH +<30,Ph,3=?6,@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,@9,\,Ph,9=dl,10:O,7:?O,2'6'8'13'14:/OH +<30,Ph,3=?6,@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:Acronycine;MW:321.376;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Piperine;MW:285.343;EXA:1 : -<30,Ph,-1=?5,-1'-3:O,@4,\,!d,!,!d,!,?O!,?6,-6:N +<30,Ph,-1=?5,-1'-3:O,@4,!,!d,!,!d,!,?O!,?6,-6:N ; %------------------------------------------------------------------------------ CAT:biological;EN:Febrifugine;MW:301.34;EXA:1 : -<30,Ph,3=?6,@9,8=dl,\,!2,!zb,?6,7'9:N,-5:NH,10'12:?O,-1:*/OH +<30,Ph,3=?6,8=dl,@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,@2,0~si_`1.6,&5,{-1^45'-1^-65'5^-45}:/_,4:?O +#1,15,-30,90,90,30,##,&1,@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:Sparteine;MW:234.3803;EXA:1 %------------------------------------------------------------------------------ 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,@8,\,/Ph`1,60,!,?O! +<30,Ph,3=?6,8=dl,10:O,7:/OH,9:?O,@8,!,/Ph`1,60,!,?O! ; %------------------------------------------------------------------------------ CAT:biological;EN:Genistein;MW:270.24;EXA:1 @@ -750,10 +744,10 @@ CAT:biological;EN:Baicalein;MW:270.24;EXA:1 <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:Rotenone;MW:394.423;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Pyrethrin I;MW:328.452;EXA:1 : -<30,?3,{3^35'*3^-35}:*/_,@1,*\,!d,?!, - @2,\*,?O!,O,-36~zb,|,?5,-2=dl,-1:/_,-3:?O,@-2,\,!4,-1'-3=dl +<30,?3,{3^35'*3^-35}:?w,@1,!w,!d,?!, + @2,!z,?O!,O,-36~zb,|,?5,-2=dl,-1:?,-3:?O,@-2,!5,-1'-3=dl ; %------------------------------------------------------------------------------ CAT:biological;EN:Oseltamivir;MW:312.40;EXA:1 : -<30,?6,3=dl,6:*/NH2,@1,\*,NH!,?O!,@2,*\,O!,/!,!2,4:/?O!'O!2 +<30,?6,3=dl,6:*/NH2,@1,!z,NH!,?O!,@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,@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,@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,@5,!z,O,60,?O!,?w,!2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Sesamine;MW:354.35;EXA:1 @@ -799,23 +793,23 @@ CAT:biological;EN:Morphine;MW:285.343;EXA:1 @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,@4,*\,!d,@2,165~zf,60,&5~zb + @10,!,*/OH,/*H^-60,!,|,?6,2:N,1^60:*/H,4:*/!d,@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,@6,*\^190`1.25,N?,&3~wb,$3:/!OH~wv +<30,O!,?O!2,Ph,@1,-60~zb,?7`1.1,@-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 @@ CAT:biological;EN:Ibotenic acid;MW:158.113;EXA:1 <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,@3,*\,48,N,??,p_^180,! +<18,?5,2:O,1:?w,5:/*OH,@3,!w,48,N,??,p_^180,! ; %------------------------------------------------------------------------------ CAT:biological;EN:Psilocybin;MW:284.248;EXA:1 : -<30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,?O^-45,/OH^45,90,OH,7:/!2'N?!>lr +<30,Ph,3=?5,8=dl,9:NH,@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,@3,-135,60,-30`1.15,150,&4, - @10,\,O,60`1.33,60,&$3~si_,@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_,@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,@4,\,!,/*COOH,!`1.2,NH,!`1.2,?O!, - Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:*/_,-4:?O +<30,Ph,@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:*/_,@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,@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,@3,#1,\,!5,60,60,!4,&4,##,1'5'8=dl,17:O,16:*/_,1'5:/OH,12'18:?O +<30,Ph,@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,@6,*\,O!,?O!2,/COOH,!2,COOH,@7,\*`1.2,O!,?O!2,/COOH,!2,COOH, - 5'9:/*_,11'16'*18:*/OH,19:/*NH2 +<30,!19,@6,!w,O!,?O!2,/COOH,!2,COOH,@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,@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,@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,@5,\,O,!2,!d,/_,!3,/OH,!,??,!OH +<30,Ph,3=?6,6=?5,10'13=db,7'13:O,8:?O,@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,@5,\,O,!2,!d,/_,!3,!d,?! +<30,Ph,3=?6,6=?5,10'13=db,7'13:O,8:?O,@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,@8,\,/*OH,!2,!d,?! +<30,Ph,3=?6,9=db,2'5:/OH,7'10:?O,@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 @@ CAT:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1 <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 @@ CAT:synthetic;EN:18-Crown-6;MW:264.32;EXA:1 <-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,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,##, +<9,#1,?5,@3,!,54,?5,@-2,!,54,?5,@-2,!,54,?5,@-2,!,&5,##, 1'4'6'8'10'14'16'18'21'23'27=dl,4'17:N,11'23:NH ; %------------------------------------------------------------------------------ @@ -1034,269 +1032,321 @@ CAT:synthetic;EN:Melamine;MW:126.12;EXA:1 <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,@4,\,N,!d,N,!,<-12,?5,-2'-5=dl,-2'-3:N,-1:/COONa,-4:/OH, +<30,Ph,1:/SO3Na,@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,@4,\,N,!d,N,!Ph,-3:/NH!'?O! +<30,Ph,2:?,5:/OH,@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,@4,\,N,!d,N,!Ph,@-3,\,N,/!2'CN,!3,?O,!O! +<30,Ph,1:/NO2,3'5:/Cl,@4,!,N,!d,N,!Ph,@-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,@4,\,N,!d,N,!Ph,-1:/_,@-3,\,N,/!2'CN,!2 +<30,Ph,1:/NO2,3:/Cl,@4,!,N,!d,N,!Ph,-1:?,@-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,@7,\,Ph,-1:/COOH,6:/OH +<30,Ph,3'9=?6,8'13'16=dl,10:O,-2:?O,1'5'12'14:/I,@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,@3,\,N,!d,N,!Ph +<30,Ph,1=Ph,4:/OH,@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_,@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,@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 : -<30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,7'14:NH,9'11:?O +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:??,@4,*\^15,NH!,?O!2,Ph +<45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??,@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:??,@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:??,@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:/_,@-1,-24,Ph + @4,15~wf,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:?,@-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:/_,@-1,-24,Ph,-5:/Cl + @4,15~wf,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:?,@-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,@5,\*,?O!,O,n_^40, - @4,*\^15,NH!,?O!2,?5,-1'-3=dl,-4:S,@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,@5,!z,?O!,O,n_^40, + @4,15~wf,NH!,?O!2,?5,-1'-3=dl,-4:S,@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,@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,@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,@6,\,!O!,?O!,NH2 + @4,15~wf,NH!,?O!,//N!'O!,!,?5,-1'-3=dl,-4:O,@6,!2,O!,?O!,NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Apramycin;MW:539.58;EXA:1 : -<30,?6,3=?6,2'10:O,@1,\*,O,60~zb,?6,@9,\*,O,-60~zb,?6,-5:O, +<30,?6,3=?6,2'10:O,@1,!z,O,60~zb,?6,@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,@1,\*,O,0~zb,?6,-5:O,@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,@1,!z,O,0~zb,?6,-5:O,@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,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, +<-30,?6,@1,!z,O,0~zb,?6,-5:O,@5,!,O,0,?6,-5:O, 2'4'12:*/NH2,*6'11'13'18'*19'20:/*OH,10:*/!OH,17:*/!NH2 ; %------------------------------------------------------------------------------ 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,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, +<54,?5,3:O,4:?z,5:/OH^45,@1,!z,O,-24~wb,?6,-5:O,@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,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, +<54,?5,3:O,4:?z,5:/OH^60,@1,!z,O,-24~wb,?6,-5:O,@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 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1 : -<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, +<54,?5,3:O,4:?z,5:/!OH^-48,5:/*OH^35,@1,!z,O,-24~wb,?6,-5:O,@2,!w,O,24~zb,?6, 10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!,{17^-18'19}:*/NH!'?NH'!NH2 ; %------------------------------------------------------------------------------ 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,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, +<-30,?6,@1,!z,O,0~zb,?6,-5:O,@5,!,O,0,?6,-5:O, 2'4'12'*20:*/NH2,*6'11'13'18:/*OH,10:*/!OH,17:*/!NH2 ; %------------------------------------------------------------------------------ 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,@-2,?6,-6=wf,-1=zb,-5=dl, - -1'-6:O,-3:*/_,@-2,\,*/_,!2, - 17:/_,19:/*_,@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,@-2,!,?w,!2, + 17:?,19:?z,@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 @@ CAT:antibiotics;EN:Spinosad;MW:731.968;EXA:2 <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,@8,#.8,-210~zf,/_^60,45,56,##,&6~zb, - {3^-45'5'8}:*/_,@3,\*^30,!d,4:/*OH,11:?O,7:*/H^60, +<-45.5,?8,-3=?5,@8,#.8,-210~zf,?^60,45,56,##,&6~zb, + {3^-45'5'8}:?w,@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,@-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,@-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!,@-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!,@-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:BHC;MW:290.83;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:pp-DDT;MW:354.49;EXA:1 : -<30,Ph,6:/Cl,@3,\,/?Cl?Cl!Cl,!Ph,-3:/Cl +<30,Ph,6:/Cl,@3,!,/?Cl?Cl!Cl,!Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:op-DDT;MW:354.49;EXA:- : -<30,Ph,4:/Cl,@3,\,/?Cl?Cl!Cl,!Ph,-3:/Cl +<30,Ph,4:/Cl,@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,@3,\,/?Cl!Cl,!Ph,-3:/Cl +<30,Ph,6:/Cl,@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,@3,\,//?Cl!Cl,!Ph,-3:/Cl +<30,Ph,6:/Cl,@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:/_,@3,\,O!,?O!,NH! +<30,Ph,1'5:?,@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,@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,@3,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Azaconazole;MW:300.139;EXA:1 : -<30,Ph,4'6:/Cl,@3,\,!2,?5,-2'-4=dl,-2'-4'-5:N,@7,?5,-1'-4:O +<30,Ph,4'6:/Cl,@3,!3,?5,-2'-4=dl,-2'-4'-5:N,@7,?5,-1'-4:O ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Acetochlor;MW:269.769;EXA:1 : -<30,Ph,2:/_,4:/!,@3,\,N,/?O!2'Cl,!2,O!2 +<30,Ph,2:?,4:/!,@3,!,N,/?O!2'Cl,!2,O!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Atrazine;MW:215.7;EXA:1 @@ -1456,22 +1506,22 @@ CAT:pesticide;EN:Iprobenfos;MW:288.34;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Uninnazole-P;MW:291.779;EXA:1 : -<30,Ph,6:/Cl,@3,\,!d,!,/OH,!,??!,@8,\,|,?5,2'4=dl,1'2'4:N +<30,Ph,6:/Cl,@3,!,!d,!,/OH,!,??!,@8,!,|,?5,2'4=dl,1'2'4:N ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Esprocarb;MW:265.4;EXA:1 : -<30,Ph,@3,\,!S!,?O!,N?2!,?!,?! +<30,Ph,@3,!2,S!,?O!,N?2,!,?!,?! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Ethalfluralin;MW:333.3;EXA:1 : -<30,Ph,1'3:/NO2,5:/?F?F!F,@2,\`1.1,/!,N,!2,/_,!d +<30,Ph,1'3:/NO2,5:/?F?F!F,@2,!`1.1,/!,N,!2,?,!d ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:1 : -<30,Ph,@5,\,O,!Ph,@10,\,O!3,??,!Ph,-3:/O!2 +<30,Ph,@5,!,O,!Ph,@10,!,O!3,??,!Ph,-3:/O!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Endrin;MW:380.91;EXA:1 @@ -1482,38 +1532,38 @@ CAT:pesticide;EN:Endrin;MW:380.91;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:1 : -<30,Ph,4'6:/Cl,1:/O'!?!,@3,\,|,?5,2=dl,1'2:N,4:O,5:?O,3:/??! +<30,Ph,4'6:/Cl,1:/O'!?!,@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:/_,@3,\,N,!1,?O!2,O!,@7,\,|,?5,1:N,2:O,5:?O +<30,Ph,2'4:?,@3,!,N,!1,?O!2,O!,@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,@3,\,O,!Ph,-3:/NO2,-4:/O!2 +<30,Ph,6:/?F?F!F,4:/Cl,@3,!,O,!Ph,-3:/NO2,-4:/O!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Cafenstrole;MW:350.4;EXA:1 : -<30,Ph,2'4'6:/_,@3,\,S?O?O,!,|,?5,2'5=dl,2'4'5:N,-2:/?O!'N?'!2 +<30,Ph,2'4'6:?,@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,@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,@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:/_,@3,\,?O,!NH!,Ph +<30,?6,3=dl,2:S,5:O,4:?,@3,!,?O,!NH!,Ph ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:1 : -<30,Ph,4=Ph,10:N,2'6:/Cl,@7,\,O,!Ph,-3:/F +<30,Ph,4=Ph,10:N,2'6:/Cl,@7,!,O,!Ph,-3:/F ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Quitozene;MW:295.3;EXA:1 @@ -1523,53 +1573,73 @@ CAT:pesticide;EN:Quitozene;MW:295.3;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:1 : -<30,Ph,@3,\,/?O!'O!,!d,N,!O!,@4,\,!,O,!Ph,-1:/_ +<30,Ph,@3,!,/?O!'O!,!d,N,!O!,@4,!2,O,!Ph,-1:? ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Clomazone;MW:239.7;EXA:1 : -<30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2:??,-1:?O +<30,Ph,2:/Cl,@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,@3,\,O!,S?O?O,!Ph,6'12:/Cl +<30,Ph,@3,!,O!,S?O?O,!Ph,6'12:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Chlorpropham;MW:213.7;EXA:1 : -<30,Ph,6:/Cl,@4,\,NH!,?O!,O,!?! +<30,Ph,6:/Cl,@4,!,NH!,?O!,O,!?! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Chlorbenside;MW:269.183;EXA:1 : -<30,Ph,@3,\,S,!2,Ph,6'12:/Cl +<30,Ph,@3,!,S,!2,Ph,6'12:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:1 : -<30,Ph,@3,\,/OH^-35,/?O!'O!2^30>lr,!Ph,6'11:/Cl +<30,Ph,@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:/_,@5,\,?O,60,NH!,@4,\,NH!,?O!,<24,?5,-1'-3=db,-3'-4:N,-2:/Br, +<30,Ph,1:/Cl,3:?,@5,!,?O,60,NH!,@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,@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,@3,\,O,!Ph,-1'-3:N,@-4,\,O,!Ph,@-5,\,/?O!'O!,!d,!O! +<30,Ph,2:/CN,@3,!,O,!Ph,-1'-3:N,@-4,!,O,!Ph,@-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:Probenazole;MW:223.25;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Penflufen;MW:317.41;EXA:1 : -<30,Ph,@3,\,NH!,?O!,?5,-1'-4=db,-2'-3:N,-2'-4:/_,-1:/F,@4,\,/_,60,!?! +<30,Ph,@3,!,NH!,?O!,?5,-1'-4=db,-2'-3:N,-2'-4:?,-1:/F,@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,@3,\,S?O?O,!NH!,?O!,O! +<30,Ph,1:/NH2,@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:/_,@4,\,O!2,?!,NH!,Ph,-1'-3'-5:N,-2:/NH2,-4:/??'!F +<30,Ph,2'6:?,@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:Trichlopyr;MW:256.47;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:1 :, -<6,?5,3'5=db,1'2:N,2:/_,5:/Cl,@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,@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,@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,@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:Cyanazine;MW:240.7;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Diethofencarb;MW:267.3;EXA:1 : -<30,Ph,@4,\,NH!,?O!,O,!?!,1'6:/O!2 +<30,Ph,@4,!,NH!,?O!,O,!?!,1'6:/O!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:1 : -<30,Ph,4'6:/Cl,@3,\,O,!Ph,@-4,\,O,!?!,?O,!O! +<30,Ph,4'6:/Cl,@3,!,O,!Ph,@-4,!,O,!?!,?O,!O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:1 : -<-30,?3,{2^-35'*2^35}:*/_,@1,\,!d,/?F?F!F,!Cl,@3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl +<-30,?3,{2^-35'*2^35}:?w,@1,!,!d,/?F?F!F,!Cl,@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,@3,\,O,!Ph,@-3,\,O,!?!,?O!,O,!4 +<30,Ph,1:/CN,4:/F,@3,!,O,!Ph,@-3,!,O,!?!,?O!,O,!4 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Diphenamid;MW:239.3;EXA:1 : -<30,Ph,@3,\,!Ph,-5:/?O!'N?! +<30,Ph,@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,@3,\,?O,!O!,/CN,!Ph,-3:/F,-4:/O!'Ph>rl +<-30,?3,{2^-35'*2^35}:?w, + @1,!,!d,/Cl,!Cl,@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,@4,\,NH!,?O,!Ph,6:N,-5:/O!'Ph'(-3:/?F?F!F) +<30,Ph,1'5:/F,@4,!,NH!,?O,!Ph,6:N,-5:/O!'Ph'(-3:/?F?F!F) ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Cyproconazole;MW:291.8;EXA:1 : -<30,?3,@2,\,?!,/OH^30,-90,!,|,<-18,?5,2'4=dl,1'3'5:N,@$5,-30,Ph,-3:/Cl +<30,?3,@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}:*/_,@1,\,!d,/Cl,!Cl,@3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl +<-30,?3,{2^-35'*2^35}:?w,@1,!,!d,/Cl,!Cl,@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:Dimethametryn;MW:255.4;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Dimethenamid;MW:275.8;EXA:1 : -<-6,?5,3'5=dl,2:S,3'5:/_,@4,\,N,!,?O!2,Cl,6:/?!2'O! +<-6,?5,3'5=dl,2:S,3'5:?,@4,!,N,!,?O!2,Cl,6:/?!2'O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Simetryn;MW:213.3;EXA:1 @@ -1692,34 +1762,34 @@ CAT:pesticide;EN:Simetryn;MW:213.3;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Dimepiperate;MW:263.4;EXA:1 : -<30,Ph,@3,\,??,!S!,?O!,?6,-6:N +<30,Ph,@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,@4,\,!S!,?O!,N?2,!2 +<30,Ph,1:/Cl,@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,@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:Tetrachlorvinfos;MW:365.97;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:1 : -<-6,?5,2'5=dl,1'2'4:N,@4,\,!3,O!,/F^35,/F^-35,!,?F!F,7:/Ph'(4'6:/Cl) +<-6,?5,2'5=dl,1'2'4:N,@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,@3,\,S?O?O,!Ph,6'10'11'13:/Cl +<30,Ph,@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!,@3,\,!,N,7^-15:/Ph'(6'2:/_),!,?O!2,Cl, +<6,?5,2'5=dl,4:S,2:/O!,@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:Tebuconazole;MW:307.8;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:1 : -<6,?5,3'5=dl,1'2:N,4:/Cl,5:/!,2:/_,@3,\,?O!,NH,!2,Ph,-3:/??! +<6,?5,3'5=dl,1'2:N,4:/Cl,5:/!,2:?,@3,!,?O!,NH,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:1 : -<-30,?3,{2^-35'*2^35}:*/_,@1,\,!d,/?F?F!F,!Cl,@3,\,?O!,O!2,|,Ph,2'3'5'6:/F,4:/_ +<-30,?3,{2^-35'*2^35}:?w,@1,!,!d,/?F?F!F,!Cl,@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:Terbutryn;MW:241.4;EXA:1 %------------------------------------------------------------------------------ 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,@3,\,O!2,?O!,??!,@8,\,|,?5,2'4=dl,1'2'4:N +<30,Ph,6:/Cl,@3,!,O!2,?O!,??!,@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:Dimethylvinphos;MW:331.52;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Trifluralin;MW:335.3;EXA:1 : -<30,Ph,1'3:/NO2,5:/?F?F!F,@2,\,N,/!2,!3 +<30,Ph,1'3:/NO2,5:/?F?F!F,@2,!,N,/!2,!3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Napropamide;MW:271.4;EXA:1 : -<-30,Ph,4=Ph,@10,\,O!,?!,?O!,N?2,!2 +<-30,Ph,4=Ph,@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,@3,\,!2,/OH,!,??!,@8,\,|,?5,2'4=dl,1'2'4:N +<30,Ph,6:/Cl,@3,!3,/OH,!,??!,@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,@3,\,O,!Ph,-5:N,@-4,\,?O,!NH!,Ph,-3:/F +<30,Ph,5:/?F?F!F,@3,!,O,!Ph,-5:N,@-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,@3,\,Ph,@-3,\,O!2,/OH,!,??!,@14,\,|,?5,2'4=dl,1'2'4:N +<30,Ph,@3,!,Ph,@-3,!,O!2,/OH,!,??!,@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,@3,\,O,!Ph,-4:/?O!'O!,-3:/NO2 +<30,Ph,4'6:/Cl,@3,!,O,!Ph,-4:/?O!'O!,-3:/NO2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:2 : -<-30,?3,{2^-35'*2^35}:*/_,@1,\,!d,/Cl,!,?F?F!F,@3,\,?O,!O!,-60,Ph,-1:/_,-2:/Ph +<-30,?3,{2^-35'*2^35}:?w,@1,!,!d,/Cl,!,?F?F!F,@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,@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,@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,@-4,\,S,!2,Ph,-3:/??! +<30,?6,2'4=dl,5'6:N,6:/??!,1:?O,2:/Cl,@-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:/??!,@3,\,?O!,S!,N?!,Ph,-5:N,-4:/O! +<30,Ph,5:/??!,@3,!,?O!,S!,N?!,Ph,-5:N,-4:/O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:1 : -<30,Ph,@5,\,O,!Ph,@-3,\,O!2,?!,O,-60,Ph,-5:N +<30,Ph,@5,!,O,!Ph,@-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!,@5,\,/_,!d,N,!O!,@3,\,O!,|,Ph,2'6:N,3'5:/O! +<30,Ph,2:/O!'?O!,@5,!,?,!d,N,!O!,@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,@3,\,NH!,|,Ph,2'6:N,3'5:/_ +<30,Ph,@3,!,NH!,|,Ph,2'6:N,3'5:? ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:1 @@ -1886,247 +1956,242 @@ CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:1 %------------------------------------------------------------------------------ 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,@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,@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,@3,\,!Ph,4'11:/Cl,7:/OH^30,7^-30:/Ph'(3'5:N) +<30,Ph,@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,@3,\,O,!5,S,!,?O!,N?! +<30,Ph,@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! ; %------------------------------------------------------------------------------ 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,@-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,@3,\,O!,P,//S,/O!2>rl^160,!,S,!Ph +<30,Ph,@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,@3,\,/?!,!,?O,!O!,/CN,!Ph,-4:/O'!Ph>rl +<30,Ph,6:/Cl,@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}:/*_,@3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl +<-30,?3,{1^35'2^-35}:?w,{1^-35'2^35}:?z,@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:*/_,@3,\,!?,!2,Ph,-3:/??! +<30,?6,3:N,6:O,1'5:?w,@3,!,!?,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phthalide;MW:271.9;EXA:1 -: -<30,Ph,3=?5,8:O,9:?O,1'2'5'6:/Cl -; -%------------------------------------------------------------------------------ -CAT:pesticide;EN:Butachlor;MW:311.85;EXA:- +CAT:pesticide;EN:Butachlor;MW:311.85;EXA:1 : <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:/_,@3,\,O!,S?O?O,!,N?!,2:/!3,5:/NH!2 +<30,Ph,4'6:N,1:?,@3,!,O!,S?O?O,!,N?!,2:/!3,5:/NH!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:1 @@ -2134,59 +2199,59 @@ CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:1 <-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,@3,\,N,/?O!'Ph>rl,!?!,?O,!O! +<30,Ph,1:/Cl,6:/F,@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'!?!,@3,\,O!2,Ph,@-1,\,|,!d,!O!,1:/?O!'O! +<30,Ph,4'6:N,1:/?F?F!F,5:/O'!?!,@3,!,O!2,Ph,@-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,@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,@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,@4,\,|,?5,2'5=dl,-2:NH,-4:/CN +<30,Ph,5=?5,7'9:O,{8^-40'8^40}:/F,@4,!,|,?5,2'5=dl,-2:NH,-4:/CN ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Flucythrinate;MW:451.5;EXA:1 : -<30,Ph,@6,\,O!,/F,!,F,@3,\,/?!,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl +<30,Ph,@6,!,O!,/F,!,F,@3,!,/?!,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Flutolanil;MW:323.3;EXA:1 : -<30,Ph,2:/?F?F!F,@3,\,?O,!NH!,Ph,-1:/O'!?! +<30,Ph,2:/?F?F!F,@3,!,?O,!NH!,Ph,-1:/O'!?! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:1 : -<30,Ph,5:/Cl,1:/?F?F!F,@4,\,NH!,/?!,!,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl +<30,Ph,5:/Cl,1:/?F?F!F,@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,@-4,\,!,!t,@1,\,|,?5,3=?6,3=dr,1:N,2'5:?O +<30,Ph,6:/F,3=?6,-1:O,-4:N,-3:?O,@-4,!2,!t,@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:/!,@3,\,N,/?O!2'Cl`1,!3,O!3 +<30,Ph,2'4:/!,@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,@3,&5,2'6:?O,3'5:/_,1:/Ph'(3'5:/Cl) +?6,1:N,@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,@3,\,N,/?!,!,?O!2,Cl +<30,Ph,@3,!,N,/?!,!,?O!2,Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Propazine;MW:229.7;EXA:1 @@ -2194,64 +2259,64 @@ CAT:pesticide;EN:Propazine;MW:229.7;EXA:1 <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 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Propyzamide;MW:256.1;EXA:1 : -<30,Ph,1'5:/Cl,@3,\,?O,!NH,!??!,!t +<30,Ph,1'5:/Cl,@3,!,?O,!NH,!??!,!t ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Propiconazole;MW:342.22;EXA:1 : -<30,Ph,4'6:/Cl,@3,\,!2,|,?5,2'4=dl,1'2'4:N,@$7,?5,-1'-4:O,-3:/!2^-15 +<30,Ph,4'6:/Cl,@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 ; %------------------------------------------------------------------------------ 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,@3,\,??,!NH!,?O!,/Br,!??! +<30,Ph,@3,!,??,!NH!,?O!,/Br,!??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bromopropylate;MW:428.12;EXA:- +CAT:pesticide;EN:Bromopropylate;MW:428.12;EXA:1 : -<30,Ph,@3,\,!Ph,6'11:/Br,7:/OH^-45,@7,30,?O!,O,-60,?! +<30,Ph,@3,!2,Ph,6'11:/Br,7:/OH^-45,@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,@3,30,!5,-4^30:/OH,@-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,@3,\,!,?O!,N,/Ph'(-5'-1:/_),!?!,?O,!O! +<30,Ph,@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:/_,@7,\,?O!,/Cl,!Cl +<90,Ph,3=?6,7:N,10:O,8:?,@7,!,?O!,/Cl,!Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:2 @@ -2259,19 +2324,19 @@ CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:2 <30,?6`1.3,3=?5,6'8=dl,@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}:*/_,@1,\,!d,/Cl,!Cl,@3,\,?O!,O!2,Ph,-4:/O!'Ph>rl +<-30,?3,{2^-35'*2^35}:?w,@1,!,!d,/Cl,!Cl,@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,@3,\,/!2,!2,|,<30,?5,2'4=dl,1'2'4:N +<30,Ph,4'6:/Cl,@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:/_,@4,\,NH,!?,!2 +<30,Ph,3'5:/NO2,1'2:?,@4,!,NH,!?,!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Benfluralin;MW:335.3;EXA:1 @@ -2281,118 +2346,118 @@ CAT:pesticide;EN:Benfluralin;MW:335.3;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Benfuresate;MW:256.3;EXA:1 : -<30,Ph,3=?5,7:O,9:??,@6,\,O!,S?O?O,!2 +<30,Ph,3=?5,7:O,9:??,@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,@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,@3,\,!Ph,6'11:/O!,7:/?Cl?Cl!Cl +<30,Ph,@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:/_,@4,\,N,/?!2'O!,!,?O!2,Cl +<30,Ph,5:/!,3:?,@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,@8,\,O!2,?O!,N?!,Ph +<12,Ph,3=?5,9=dl,9:N,7:S,@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,@4,-24,Ph,-3'-1:/Cl +<18,?5,5=dl,4'5:N,3^65:?,{1^12'3^-12}:/?O!'O!2,@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:/_,@3,\,?O,!NH!,Ph,-2:/O'!?! +<30,Ph,2:?,@3,!,?O,!NH!,Ph,-2:/O'!?! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Molinate;MW:187.3;EXA:1 : -<47,?7,3:N,@3,\,?O!,S!2 +<47,?7,3:N,@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}:*/_,@1,\,!d,?!,3:/?O!'O!2,|,?5,3'5=dl,2:O,3:/!Ph +<-30,?3,{2^-35'*2^35}:?w,@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 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Halfenprox;MW:477.4;EXA:1 : -<30,Ph,@6,\,O!,/F^35,/F^-35,!,Br,@3,\,!??!,O!2,Ph,-2:/O!'Ph>rl +<30,Ph,@6,!,O!,/F^35,/F^-35,!,Br,@3,!,!??!,O!2,Ph,-2:/O!'Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Paraquat;MW:257.16;EXA:1 : -Ph,@4,\,Ph,1'10:N?,1:p_^-90,10:p_^90,@1,@(0'1.2),Cl,n_^15,@10,@(0'1.2),Cl,n_^15 +Ph,@4,!,Ph,1'10:N?,1:p_^-90,10:p_^90,@1,@(0'1.2),Cl,n_^15,@10,@(0'1.2),Cl,n_^15 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Oxine-Copper;MW:351.852;EXA:1 : -Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,Ph,-2=Ph,10:N,@4,&12~vf,@23,&12~vf +Ph,4:N,5=Ph,@-4,!,O,-60,<90,Cu,-90,O,60,Ph,-2=Ph,10:N,@4,&12~vf,@23,&12~vf ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:2 : -<26,?7,7=?6[13],@11,208~wf`1.45,&8~wb,10=dl,3'5:O,4:S,4:?O, +<26,?7,7=#1.3'?6,@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,@3,\,!d,!,/OH,!??!,@8,\,|,?5,2'4=dl,1'2'4:N +<30,Ph,6:/Cl,@3,!,!d,!,/OH,!??!,@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,@3,\,O,!Ph,-1'-3:N,@-4,\,O,!Ph,@-5,\,//!O!,!,?O!,O! +<30,Ph,2:/CN,@3,!,O,!Ph,-1'-3:N,@-4,!,O,!Ph,@-5,!,//!O!,!,?O!,O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Aramite;MW:334.859;EXA:- +CAT:pesticide;EN:Aramite;MW:334.859;EXA:1 : -<30,Ph,6:/??!,@3,\,O!2,?!,O!,S,?O,!,O!3,Cl +<30,Ph,6:/??!,@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,! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Isoxaflutole;MW:359.319;EXA:1 : -<30,Ph,6:/?F?F!F,@4,\,S?O?O,!,@3,\`1,?O,!`1,<-12,|,?5,1'4=dl,3:O,4:N,2:/?3 +<30,Ph,6:/?F?F!F,@4,!,S?O?O,!,@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:/_,@3,\,!?!,NH!,?O!,??,!NH!,?O!,O,!?! +<30,Ph,6:?,@3,!,!?!,NH!,?O!,??,!NH!,?O!,O,!?! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Imazalil;MW:297.2;EXA:1 @@ -2402,10 +2467,10 @@ CAT:pesticide;EN:Imazalil;MW:297.2;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Imidacloprid;MW:255.662;EXA:1 : -<30,Ph,1:N,6:/Cl,@3,\,!,|,?5,1:N,3:NH,2://N'!NO2 +<30,Ph,1:N,6:/Cl,@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:/!,@8,-30,!2,Ph,-2:/Cl,@11,?3,-2:O ; @@ -2413,87 +2478,87 @@ CAT:pesticide;EN:Indanofan;MW:340.80;EXA:- 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,@4,\,?O,!O!,NH! +<30,Ph,5=Ph,@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:/!,@3,\,?O!,NH,!?!,Ph,-3:/Cl +<-30,?3,1:?,{2^-35'*2^35}:*/Cl,3^70:/!,@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,@4,\,??,!NH!,?O!,NH,!2,Ph,-1:/Cl +<30,Ph,@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,@7,\,O!2,?O!,O,!?,!5 +<90,Ph,4=Ph,2:N,10:/Cl,@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,@3,\,!NH!,/NH!,!d,N,!NO2 +<6,?5,3'5=dl,2:S,5:N,1:/Cl,@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:/_,@8,\,?O,!NH!,N,/??!,!,?O,!Ph,-4'-3:/_ +<30,?6,3=?6,5:O,7'9'11=dl,7:?,@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:/_,@3,\,O,!?!,?O,!NH!,Ph +<30,Ph,4'6:/Cl,5:?,@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,@3,\,O,!Ph,@-3,\,NH!,?O!,N?! +<30,Ph,6:/Cl,@3,!,O,!Ph,@-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,@4,\,S?O?O,!,N?!,5:/Ph'(4:/_) +<18,?5,2'5=dl,2'4:N,1:/Cl,3:/CN,@4,!,S?O?O,!,N?!,@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,@3,\,NH!,?O!,N?! +<30,Ph,1'6:/Cl,@3,!,NH!,?O!,N?! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Cyflufenamid;MW:412.36;EXA:2 : -<30,Ph,4^20:/?F?F!F,1'2:/F,@3,\,!NH!,?O!2,Ph,@-10,\\,N,!,<-12,O!2,?3 +<30,Ph,4^20:/?F?F!F,1'2:/F,@3,!2,NH!,?O!2,Ph,@-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,@3,\,?O,!NH!,?O,!NH!,Ph,-3:/Cl +<30,Ph,2'4:/F,@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 @@ CAT:pesticide;EN:Simeconazole;MW:293.417;EXA:1 <36,?5,1'3'5:N,1'4=dl,@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,@4,\,?O!,!d`1,/Ph'(4:/Cl),!,|,Ph,4'5:/O! +<30,?6,1:O,4:N,@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,@5,\,O,!Ph,-1:/F,@10,\,!3,Si,??,!Ph,-3:/O!2 +<30,Ph,@5,!,O,!Ph,-1:/F,@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,@4,\,??,!NH!,?O,!NH!,Ph,-3:/_ +<30,Ph,@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,@3,\,!,<-12,|,?5,1:N,3:S,-4://N'!CN +<30,Ph,1:N,6:/Cl,@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,@8,\,|,?5,1'4=dl,3:S,5:N +<30,Ph,3=?5,8=dl,9:NH,7:N,@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:/_,@5,\\,N,!NO2,@4,\,!,|,?5,1'3=dl,3:N,5:S,4:/Cl +<30,?6,2:O,4'6:N,6:?,@5,!d,N,!NO2,@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:/??!,@3,\,N?!,?O,!NH! +<18,?5,3'5=dl,4'5:N,2:S,1:/??!,@3,!,N?!,?O,!NH! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tebufenozide;MW:352.5;EXA:- +CAT:pesticide;EN:Tebufenozide;MW:352.5;EXA:1 : -<30,Ph,6:/!,@3,\,?O,!NH!,N,/??!,!,?O,!Ph,-4'-2:/_ +<30,Ph,6:/!,@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,@3,\,?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl,4'6:/F +<30,Ph,2'4:/F,@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,@3,\,?O,!NH!,?O,!NH!,Ph,-2:/O!'?F?F!F +<30,Ph,4:/Cl,@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,@8,\,O,!?!,?O,!NH!,Ph +<30,Ph,4=Ph,@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,@3,\,?O,!NH!,?O,!NH!, - Ph,-4:/Cl,@-3,\,O!,/F^-35,/F^35,!,/F,!O!,?F?F!F +<30,Ph,2'4:/F,@3,!,?O,!NH!,?O,!NH!, + Ph,-4:/Cl,@-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,@3,\,!O!,<12,|,?5,2'5=dl,4'5:N,@4,12,Ph,-3:/Cl,||,@2,\,N,/O!,!?O,!O! +<30,Ph,@3,!2,O!,<12,|,?5,2'5=dl,4'5:N,@4,12,Ph,-3:/Cl,||,@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?!,@4,\,O!,?O!,N?! +<30,Ph,1'5:N,2'3:?,6:/N?!,@4,!,O!,?O!,N?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenoxycarb;MW:301.35;EXA:- +CAT:pesticide;EN:Fenoxycarb;MW:301.35;EXA:1 : -<30,Ph,@5,\,O,!Ph,@-3,\,O!3,NH!,?O!,O!2 +<30,Ph,@5,!,O,!Ph,@-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,@4,\,O!,?O,!NH! +<30,Ph,5:/?!2,@4,!,O!,?O,!NH! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ferimzone;MW:254.337;EXA:- +CAT:pesticide;EN:Ferimzone;MW:254.337;EXA:1 : -<30,Ph,4:/_,@3,\,/_,!d,N,!NH!,|,Ph,2'6:N,3'5:/_ +<30,Ph,4:?,@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,@3,\,NH!,Ph,4:/S!,1^52:*/_,1^-48:/*Ph +<18,?5,4=dl,3'5:N,2:?O,@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:/_,@3,-15,O,!Ph,@4,\,!d,N!,O!2,Ph,@-3,\,?O,-60,O,!4 +<-6,?5,3'5=db,1'2:N,2'5:?,@3,-15,O,!Ph,@4,!,!d,N!,O!2,Ph,@-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:/_,@3,\,NH!,?O!,O,!Ph,-4:/NH!'?O!'O! +<30,Ph,5:?,@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),@-2,\,?O,!O!,??,!,?O!,O!2,!d +<30,?6,5=dl,1'3:N,1:?,2'4:?O,6:/?F?F!F,@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,@3,\,O!,-60,?O!,N,/?!,!Ph,-3:/F +<6,?5,2'5=dl,1'2:N,4:S,5:/?F?F!F,@3,!,O!,-60,?O!,N,/?!,!Ph,-3:/F ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Flufenoxuron;MW:488.77;EXA:1 : -<30,Ph,2'4:/F,@3,\,?O,!NH!,?O,!NH!,Ph,-1:/F,@-3,\,O,!Ph,-3:/?F?F!F,-1:/Cl +<30,Ph,2'4:/F,@3,!,?O,!NH!,?O,!NH!,Ph,-1:/F,@-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,@4,\,Ph,-4:/?F?F!F,6:/Ph +<30,?6,3'6=dl,2:N,2:?,5:?O,@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,@8,\,O,!Ph,@-3,\,O,!?!,?O,!O,!3,O!,N,!dr,?! +<90,Ph,3=?6,8'10=dl,7'10:N,1:/Cl,@8,!,O,!Ph,@-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,@3,\,?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl,@4,\,O!,/F^-35,/F^35,!,/F,!F +<30,Ph,2'4:/F,@3,!,?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl,@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,@3,\,NH!,?O!,<-24,|,?5,1:N,3:S,2:?O,5:/_,4:/Ph'(4:/Cl) +<30,?6,@3,!,NH!,?O!,<-24,|,?5,1:N,3:S,2:?O,5:?,@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,@3,\,!N,/?5,!,?O,!NH!,Ph +<30,Ph,6:/Cl,@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:??,@4,\,O!,?O,!NH! +<30,Ph,5=?5,7'9:O,8:??,@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,@3,\,|,Ph,4:/Cl,6:/F,3:/O!'?5 +<66,?5,5://?!,1:O,3:N,2'4:?O,@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,@3,\,?O,!NH!,Ph,-1:/Ph'(4:/Cl) +<30,Ph,5:N,4:/Cl,@3,!,?O,!NH!,Ph,@-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,@8,\,N?!,?O,!NH! +Ph,3=?5,9=dl,7:S,9:N,@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!,@3,\,?O,!NH!,N,/??!,!,?O,!Ph,-4'-2:/_ +<30,Ph,2:?,1:/O!,@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,@3,\,NH!,?O!,N?!,O! +<30,Ph,6:/Cl,@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,@3,\,O,!Ph,-3:/NO2,@-4,\,?O!,O,!?!,?O!,O!2 +<30,Ph,4:/Cl,6:/?F?F!F,@3,!,O,!Ph,-3:/NO2,@-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,@3,\,NH!,?O!,N?!,O! +<30,Ph,1'6:/Cl,@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,@-3,\,O!,/F^35,/F^-35,!,/F,!,?F?F!F + @3,!,?O,!NH!,?O,!NH!,Ph,-1'-4:/Cl,@-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,@4,\,S?O?O,!NH!,?O! +<30,Ph,1:/NH2,@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,@4,\,S?O?O,!NH!,|,?5,1'3=dl,2:N,5:S +<30,Ph,1:/NH2,@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,@4,\,S?O?O,!NH!,Ph,-5'-1:N +<30,Ph,1:/NH2,@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 @@ CAT:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:239.29;EXA <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,@4,\,S?O?O,!NH!,Ph,-1:N +<30,Ph,1:/NH2,@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:?,@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,@4,\,S?O?O,!NH!,Ph,-5'-1:N,-4:/_ +<30,Ph,1:/NH2,@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,@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,@2,-200`1.1,&5,1'4:N,4:*/_ + @1,!,|,?6,@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,@3,\,!,|,Ph,2:/_,4'5:/O! +<30,Ph,1'5:N,2'6:/NH2,@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,@4,\,S?O?O,!NH!,|,Ph,2'4:N,3'5:/_ +<30,Ph,1:/NH2,@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,@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,@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,@4,\,S?O?O,!NH!,|,Ph,5'6:N,4:/O! +<30,Ph,1:/NH2,@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,@1,\,?6,-6:N,-3:NH,7:/Ph'(4:/F) +<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10:?O,@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,@4,\,S?O?O,!NH!,|,Ph,2'4:N,3:/O! +<30,Ph,1:/NH2,@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,@4,\,S?O?O,!NH!,|,Ph,5'6:N,4:/Cl +<30,Ph,1:/NH2,@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,@4,\,S?O?O,!NH!,|,Ph,4'6:N,2'3:/O! +<30,Ph,1:/NH2,@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,@4,\,S?O?O,!NH!,|,?5,2'5=dl,4:O,5:N,3:/_ +<30,Ph,1:/NH2,@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,@3,\,Ph,-2'-4:N,-1:/!,-3'-5:/NH2 +<30,Ph,6:/Cl,@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,@4,\,S?O?O,!NH!,?O,!Ph +<30,Ph,1:/NH2,@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,@4,\,S?O?O,!NH!,|,Ph,2'4:N,3'5:/O! +<30,Ph,1:/NH2,@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,@4,\,S?O?O,!NH!,Ph,-4=Ph,-5'-2:N +<30,Ph,1:/NH2,@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,@1,\,O,!Ph,8:/NH!'?O!'O! +<30,Ph,3=?5,9=dl,7:NH,9:N,@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,@1,\,NH!,?O!,@4,\,S?O?O,!NH!,Ph,-3:/NO2 +<30,Ph,@1,!,NH!,?O!,@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,@3,\,NH!,Ph,-5'-1:/_ +<30,?6,3=dl,2:S,4:N,@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 @@ CAT:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:- <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,@4,\,/Cl,60~dl,/Cl,!Cl +<30,Ph,6:/NH2,1'3:/S?O?O'!NH2,@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!,@4,\,/OH,!,/!F,!NH!,?O!,/Cl,!Cl +<30,Ph,1:/S?O?O!,@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!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,?O!,/Cl,!Cl +<30,Ph,1:/S?O?O!,@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,@4,\,|,?5,2=dl,1'2:N,4:O,5:?O,3:/??! +<30,Ph,1'3:/Cl,6:/O!2'!t,@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,@4,\,??,!Ph,-4'-2:/Cl +<30,?6,6=dl,4:N,2:O,1:?,5:?O,6:/Ph,@4,!,??,!Ph,-4'-2:/Cl ; %------------------------------------------------------------------------------ -CAT:biological;EN:Pyrrolnitrin;MW:111;EXA:- +CAT:biological;EN:Pyrrolnitrin;MW:257.07;EXA:1 : -<30,Ph,@3,\,?5,8'11=db,1'11:/Cl,9:NH,2:/NO2, +<30,Ph,@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,#1,!12,1'3'12=zf,7=wf,60,60,Ph,@-3,!,O,!Ph,@-4,!,O,!Ph,@-3,!,&1, + @7,&26,@$1,60,60,NH,60,-60,Ph,@-1,!,Ph,@-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,@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,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, - ?6,@-4,?6,@6,\,!,/*_^-40,*/OH^20,!,?O!,OH, +<30,?6,@4,?6,@-4,!4,<-12,?5,@-3,<-12,?6,-3=?6,@-3,!w,!3, + ?6,@-4,?6,@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,@-3,\,O,!Ph,@-4,\,O,!Ph,@-3,\,&1, - @7,&26,@$1,60,60,NH,60,-60,Ph,@-1,\,Ph,@-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,@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,@-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:marine toxine;EN:Ciguatoxine-3C;MW:1023.25;EXA:1 +: +<30,?7,-5'-3=?6,-3=?7,-3=?8,-5=?9,-3=?7,-4=?6,-3=?8,-5=?6,-3=?7,-4=?6,@-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:biological;EN:Maitotoxin;MW:3425.86;EXA:- +CAT:marine toxine;EN:Maitotoxin;MW:3425.86;EXA:2 : -<55.8,?6,-4=?7,-4'-3'-3'-3=?6,@-3,\,!3,?6,-4'-3'-3'-3=?6,@-3,\,?6,-3=?6, - @-3,\,!3,60,<-30,?6,-3=?6,@-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, +<55.8,?6,-4=?7,-4'-3'-3'-3=?6,@-3,!4,?6,-4'-3'-3'-3=?6,@-3,!,?6,-3=?6, + @-3,!4,60,<-30,?6,-3=?6,@-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 @@ CAT:biological;EN:Maitotoxin;MW:3425.86;EXA:- 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:?,@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 ; %------------------------------------------------------------------------------ diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp index 2c91c108a31..c7ece3e2467 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp @@ -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@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 "* outputformat="&outputformat; 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_usr_start:=2001; % 2001 => 3000 for user pcode (max 1000) 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 @@ def init_par(text t)= nA:=nB:=nC:=0; 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 @@ def store_par(text t)= nA:=nB:=nC:=0; 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 @@ -172,117 +168,111 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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; - for i=1 upto cntM: - if xpart(posM[1][i])nB: nB:=xpart(posM[2][i]); fi - if ypart(posM[1][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); + 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])nB: nB:=xpart(posM[2][i]); fi + if ypart(posM[1][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: - posM[0][i]:=posM[0][i]+fmargin-(nA,nC); posM[1][i]:=posM[1][i]+fmargin-(nA,nC); + 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 - 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; %================================================================================================= 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 @@ def read_unit(expr n)= 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 @@ vardef pcode_extend(expr p,a,b,c,d)= 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 read_mcf(expr n)(text t)= 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 @@ def expand_pcode(expr n,a)= 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 @@ vardef read_adress(text t)= 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 @@ vardef add_parts(expr a,b)= 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 @@ vardef add_parts(expr a,b)= 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 @@ vardef add_parts(expr a,b)= 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 - 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) + 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 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]) - 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) +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 - pcode_cnt[pcode_int]:=pcode_cnt[pcode_int]; pcode_int + 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 + 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 @@ enddef; %================================================================================================= 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 @@ def drawm(text t)= %=============================================================================================== 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 @@ def drawm(text t)= 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 @@ def drawm(text t)= 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 @@ def drawm(text t)= mol_pic[cntM]:=currentpicture; clearit; fi - if sw_output>=Calc: proc_calc(0); fi + proc_calc(0); endgroup; enddef; %------------------------------------------------------------------------------------------------- @@ -757,7 +757,7 @@ def proc_scaling= 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 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 @@ def proc_bond_atom(expr a)(expr n)= 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 @@ def proc_bond_atom(expr a)(expr n)= 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 @@ def proc_bond_atom(expr a)(expr n)= 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 @@ def add_atom(expr n)= 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_adrA(expr n)= 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 @@ def add_bond(expr n,f)= 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 @@ enddef; 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 @@ def draw_atom(expr n)= 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 @@ def draw_bond(expr n)= 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 @@ def draw_bond(expr n)= 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 @@ def draw_char(expr s,p)= 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 @@ def draw_char(expr s,p)= 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 @@ def draw_char(expr s,p)= 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 @@ def draw_char(expr s,p)= 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 @@ def proc_calc(expr n)= 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 @@ def proc_calc(expr n)= 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 @@ def proc_calc(expr n)= 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. >( x axis , y axis )"; + puts "< NO. >( x axis , y axis )"; 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)>"; + puts "---------------------------------------------------------------------------"; + puts "< NO. >< bond (sdt)>"; 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 wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]"; + puts "---------------------------------------------------------------------------"; + puts "( 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 @@ def proc_mol_out(expr n)= 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 @@ def define_atom_group_parts= 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); @@ -1426,38 +1473,29 @@ def define_atom_group_parts= %----------------------------------------------------------------------------------------------- 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) 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 @@ def define_atom_group_parts= 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_emb =" & decimal(pcode_emb_start) &" => " & decimal(pcode_num) & 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 @@ vardef checkm(expr s)= %-- 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 @@ enddef; %------------------------------------------------------------------------------------------------- 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 @@ def loadm(text s)= 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 @@ def loadm(text s)= 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 @@ def loadm(text s)= 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 @@ def loadm(text s)= 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 @@ def loadm(text s)= 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]; 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 @@ def loadm(text s)= 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 @@ enddef; 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; -- cgit v1.2.3