texlive[64164] Master/texmf-dist/doc/metapost/mcf2graph: mcf2graph
commits+karl at tug.org
commits+karl at tug.org
Mon Aug 22 22:44:15 CEST 2022
Revision: 64164
http://tug.org/svn/texlive?view=revision&revision=64164
Author: karl
Date: 2022-08-22 22:44:15 +0200 (Mon, 22 Aug 2022)
Log Message:
-----------
mcf2graph (22aug22)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,6 +1,11 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2022-07-18
+ Changelog of mcf2graph software package by Akira Yamaji 2022-08-22
*******************************************************************************
+[ver. 4.87 / 2022-08-22]
+ -change format of mcf_library.mcf
+ -change output file name
+ -update MCF manual,example
+
[ver. 4.86 / 2022-07-18]
-fix bug in function mc_query()
-update mcf_library.mcf
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with MetaPost
Author : Akira Yamaji
- version : 4.86 2022-07-18
+ version : 4.87 2022-08-22
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -48,7 +48,7 @@
(11) >mpost -s ahlength=7 filename => output report file
4. License
- mcf2graph ver 4.86 Copyright (c) 2013-2022 Akira Yamaji
+ mcf2graph ver 4.87 Copyright (c) 2013-2022 Akira Yamaji
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.86 Copyright (c) 2013-2022 Akira Yamaji
+% mcf2graph ver 4.87 Copyright (c) 2013-2022 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,
@@ -33,9 +33,10 @@
% Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME
% Set output report : mpost -s ahlength=7 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-message "* This is mcf2graph ver 4.86 2022.07.18";
+message "* This is mcf2graph ver 4.87 2022.08.22";
tracingstats:=1; prologues:=3; warningcheck:=0;
%-------------------------------------------------------------------------------------------------
+newinternal string EN_;
numeric save_num[],parts_com[][],parts_par[][],parts_cnt[],tbl_atom[],tbl_group[][],tbl_atom_wt[],
tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[];
string save_str[],tbl_atom_str[],str_tbl[],tag[],info_s[],arg_s[],aux_delimiter,default_library,
@@ -105,6 +106,8 @@
label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));) fi
%--default outputtemplate:="%j-%3c."&"mps"------------------------------------------------
if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps";
+ef outputformat="svg": outputtemplate:="s%3c-%{EN_}.svg";
+ef outputformat="png": outputtemplate:="p%3c-%{EN_}.png";
else: outputtemplate:="%j-%3c."&outputformat; fi
%-----------------------------------------------------------------------------------------
if sw_output>=Info:
@@ -159,21 +162,18 @@
labeloffset,mangle,blength,fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap,
Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH 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; fi 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 fi 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 fi
@@ -182,18 +182,16 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def beginfigm(text s)=
begingroup
- save ',mc,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,bond_cntA,
- warning_cnt,hideH_cnt,filter_s,mc_indent,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM,
- hideH,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot,
- cal_FM,cal_MW,cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,
- inf_USE,inf_EXA,inf_EXB,inf_MW,mol_pic,sC,sI,sS,sT,sV,color_list,unit_cnt,f_end,semic_cnt,
- f_match,var_n,tag_a,var_a;
+ save ',mc,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,bond_cntA,warning_cnt,
+ hideH,hideH_cnt,filter_s,mc_indent,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,cal_FM,cal_MW,
+ cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
+ mol_pic,sC,sI,sS,sT,sV,color_list,unit_cnt,f_end,semic_cnt,f_match,var_n,tag_a,var_a;
numeric mc_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],
bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[];
pair posA[],posM[][];
- string mc[],tag_a[],var_a[],mc,filter_s,cal_FM,cal_MW,
- cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
- sC,sI,sS,sT,sV;
+ string mc[],tag_a[],var_a[],mc,filter_s,cal_FM,cal_MW,cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,
+ inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,sC,sI,sS,sT,sV;
picture mol_pic[];
color color_list[];
%------------------------------------------------------------------------------------------------
@@ -208,7 +206,7 @@
fig_num:=fig_num+1; f_ext:=cntM:=mc_row:=info_cnt:=f_EOF:=0;
%------------------------------------------------------------------------------------------------
for list=s:
- at_colon:=scan_char(":",list,0,1);
+ at_colon:=scan_c(":",list);
if at_colon=1:
fw_n:=scan_char(" ",list,1,2); bw_n:=scan_char(" ",list,-1,2);
mc_indent[incr mc_row]:=fw_n-2;
@@ -216,12 +214,13 @@
ef at_colon>=1:
info_s[incr info_cnt]:=list;
sT:=substring(0,at_colon-1) of list; sV:=substring(at_colon,length(list)) of list;
- if sT="f": if scan_char(".",sV,0,1)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
+ if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
ef sT="t": temps:=sV;
ef sT="v": pickup_data_unit(temps,sV,1);
ef sT="v+": pickup_data_unit(temps,sV,0);
else: if known scantokens("inf_"&sT): scantokens("inf_"&sT):=sV; fi fi fi
endfor
+ if inf_EN<>"-": EN_:=forbidden_to_underbar(inf_EN); fi
%------------------------------------------------------------------------------------------------
mol_pic[0]:=nullpicture;
enddef;
@@ -295,7 +294,7 @@
forever:
sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1;
if subc(1,sS)="%":
- ef (subc(1,sS)="+")and(subc(2,sS)<>"-"):
+ ef subc(1,sS)="+":
unit_cnt:=unit_cnt+1; if v="*": f_match:=1; ef t="n": if unit_cnt=var_n: f_match:=1; fi fi
if f_match=1:
forever:
@@ -311,15 +310,13 @@
f_end:=1;
else:
forever:
- sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1;
- exitif (substring(0,2) of sS)="+-";
+ sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; exitif subc(1,sS)="+";
endfor
fi
else:
inf_num:=split_str(sS,";")(arg_s);
for i=1 upto inf_num:
- get_tag_var(arg_s[i])(tag_a[i],var_a[i]);
- if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi
+ get_tag_var(arg_s[i])(tag_a[i],var_a[i]); if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi
endfor
fi
exitif f_end=1;
@@ -1148,17 +1145,15 @@
warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds"); fi
enddef;
%-------------------------------------------------------------------------------------------------
-vardef erase_brace(expr s)= sS:="";
+vardef erase_char(expr s)= sS:="";
if (length(s)>=4)and(s<>"COOH"):
- for i=1 upto length(s):
- sC:=subc(i,s);
- if (sC<>"{")and(sC<>"}")and(sC<>"_")and(sC<>"^")and(sC<>"+")and(sC<>"-"): sS:=sS&sC; fi
- endfor sS
+ for i=1 upto length(s): sC:=subc(i,s); if scan_c(sC,"{}_^+-")=0: sS:=sS&sC; fi endfor sS
else: s fi
enddef;
%-------------------------------------------------------------------------------------------------
-vardef erase_space(expr t)= sS:="";
- for i=1 upto length(t): sC:=subc(i,t); if sC=" ": sS:=sS&"_"; else: sS:=sS&sC; fi endfor sS
+vardef forbidden_to_underbar(expr t)= sS:="";
+ for i=1 upto length(t):
+ sC:=subc(i,t); if scan_c(sC," &()[]{}^=;!'+,`~")>0: sS:=sS&"_"; else: sS:=sS&sC; fi endfor sS
enddef;
%=================================================================================================
def proc_calc(expr n)=
@@ -1207,7 +1202,7 @@
for i=1 upto tbl_atom_max:
if sumA[i]>=1:
num_MW:= num_MW+tbl_atom_wt[i]*sumA[i]; num_MI:= num_MI+tbl_atom_mi[i]*sumA[i];
- cal_FM:=cal_FM&erase_brace(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi
+ cal_FM:=cal_FM&erase_char(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi
endfor
cal_MW:=substring(0,8) of decimal(num_MW); cal_MI:=substring(0,10) of decimal(num_MI);
enddef;
@@ -1237,7 +1232,8 @@
endfor ;
if f=3: printf "+";
for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
- printf "+-----------------------------------------------------------------------------";
+ printf "+";
+ printf "%-----------------------------------------------------------------------------";
fi
enddef;
%=================================================================================================
@@ -1269,7 +1265,7 @@
"],Ring["&decimal(cntB-cntA+1)&"],Hide H["&decimal(hideH_cnt)&"]";
printf "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>";
for i=1 upto cntA:
- printf " A"&fdl(6)(i)&fsl(8)(erase_brace(str_tbl[strA[i]]))&
+ printf " 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])," ")
@@ -1286,7 +1282,7 @@
printf "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
for i=1 upto tbl_atom_max:
if sumA[i]>=1:
- printf " "&fsl(5)(erase_brace(tbl_atom_str[i]))&
+ printf " "&fsl(5)(erase_char(tbl_atom_str[i]))&
"("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i])
&fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; fi
endfor
@@ -1302,7 +1298,7 @@
%=================================================================================================
def proc_mol_out(expr n)=
message "["&decimal(fig_num)&"]:"&inf_EN;
- file_output:=jobname&"-"&fit_zero(fig_num)&"-"&erase_space(inf_EN)&".mol";
+ file_output:=jobname&"-"&fit_zero(fig_num)&"-"&EN_&".mol";
%-V2000---------------------------------------------------------------------------------------
if n=1:
printf ""; printf " -MCFtoMOL- "&fsl(20)(info_s[1]); printf "";
@@ -1309,7 +1305,7 @@
printf 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)&" "&
- fsl(2)(erase_brace(str_tbl[strA[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 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]))&
@@ -1324,7 +1320,7 @@
printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
printf "M V30 BEGIN ATOM";
for i=1 upto cntA:
- printf "M V30 "&decimal(i)&" "&erase_brace(str_tbl[strA[i]])&" "&
+ printf "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
@@ -1563,8 +1559,8 @@
sign_s[6]:=">=";
%-----------------------------------------------------------------------------------------------
for list=s:
- at_colon:=scan_char(":",list,0,1); at_equal:=scan_char("=",list,0,1);
- at_less:=scan_char("<",list,0,1); at_greater:=scan_char(">",list,0,1);
+ at_colon:=scan_c(":",list); at_equal:=scan_c("=",list); at_less:=scan_c("<",list);
+ at_greater:=scan_c(">",list);
key_s:="";
%---------------------------------------------------------------------------------------------
if at_colon>=2: sign_at:=at_colon; sign_n:=0; at_n:=1;
@@ -1577,8 +1573,8 @@
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_char(".",sV,0,1)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
- ef sT="o": if scan_char(".",sV,0,1)=0: file_output:=sV&".aux"; else: file_output:=sV; fi
+ if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
+ ef sT="o": if scan_c(".",sV)=0: file_output:=sV&".aux"; else: file_output:=sV; fi
ef sT="a": key_s:=sV; sort_oder:=0;
ef sT="d": key_s:=sV; sort_oder:=1;
fi
@@ -1652,7 +1648,7 @@
enddef;
%=============================================================================================
vardef fix_num(expr s)=
- sS:=s; nN:=scan_char(".",sS,0,1);
+ 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; fi sS enddef;
%-------------------------------------------------------------------------------------------------
@@ -1668,6 +1664,7 @@
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 fi nN
enddef;
+def scan_c(expr c,s)= scan_char(c,s,0,1) 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
@@ -1675,5 +1672,5 @@
for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor nN enddef;
%-------------------------------------------------------------------------------------------------
vardef get_tag_var(expr s)(suffix t,v)=
- nN:=scan_char(":",s,0,1); t:=substring(0,nN-1) of s; v:=substring(nN,length(s)) of s; enddef;
+ nN:=scan_c(":",s); t:=substring(0,nN-1) of s; v:=substring(nN,length(s)) of s; enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Print out mcf data list by A.Yamaji 2022.07.18
+% Print out mcf data list by A.Yamaji 2022.08.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.86
+% ** mcf2graph.mf must be version 4.87
% ** use mcf_library.mcf
% ** typeset by LuaLaTeX(luamplib)
\documentclass{article}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,8 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format by Akira Yamaji 2022.07.18
+% Molecular Coding Format by Akira Yamaji 2022.08.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph; %%% it must be version 4.86
-message "* mcf_exa_soc 2022.06.12";
+input mcf2graph; %%% it must be version 4.87
+message "* mcf_exa_soc 2022.08.22";
message "";
%------------------------------------------------------------------------------
%%%%sw_frame:=Outside;
@@ -12,7 +12,8 @@
%%%%sw_expand:=1;
tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW";
%------------------------------------------------------------------------------
-%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
+%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="p%3c-%{EN_}.png";
+%% outputformat:="svg"; outputtemplate:="s%3c-%{EN_}.svg";
%------------------------------------------------------------------------------
%ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(inf_EN,(0,0));)
%------------------------------------------------------------------------------
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.07.18
+% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.08.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.86
+% ** mcf2graph.mf must be version 4.87
% ** use mcf_library.mcf
% ** typeset by LuaLaTeX(luamplib)
\documentclass{article}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,11 +1,10 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular library file mcf_library.mcf by Akira Yamaji 2022.07.18
+% molecular library file mcf_library.mcf by Akira Yamaji 2022.08.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
-% first character of line "+" begin MCF
-% first string of line "+-" end MCF
-% Cat = Category
+% first character of line "+" start,stop MCF
+% Cat = Category,EN = Name,MW = Molecular weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%==============================================================================
% molecular data for mcf_example.tex EXA:1[155] EXA:2[7]
@@ -13,225 +12,275 @@
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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Cytosine;MW:111.10;EXA:1
+
<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:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Uracil;MW:112.09;EXA:1
+
<30,?6,6=dl,{3,5}://O,{2,4}:NH
-+------------------------------------------------------------------------------
++
%== Amino acid ================================================================
Cat:biological;EN:Glycine;MW:75.07;EXA:-
+
<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:-
+
<30,NH2,!~wb,?!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Valine;MW:117.15;EXA:-
+
<30,NH2,!~wb,/?!,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Leucine;MW:131.16;EXA:1
+
<30,NH2,!~wb,/!?!,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Isoleucine;MW:131.16;EXA:-
+
<30,NH2,!~wb,/'(/*_,!2),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Serine;MW:105.09;EXA:-
+
<30,NH2,!~wb,/!OH,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Threonine;MW:119.12;EXA:-
+
<30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Cysteine;MW:121.16;EXA:-
+
<30,NH2,!~wb,/!SH,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Methionine;MW:149.21;EXA:-
+
<30,NH2,!~wb,/'(!2,S,!),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Phenylalanine;MW:165.19;EXA:-
+
<30,NH2,!~wb,/!Ph,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Tyrosine;MW:181.19;EXA:-
+
<30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Triptophan;MW:204.21;EXA:-
+
<30,NH2,!~wb,!,COOH, at 2,\,!,<24,|,?5,{2',5}=dl,2=Ph,4:NH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Proline;MW:115.13;EXA:-
+
<18,?5,3:NH,4:*/COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Glutamine;MW:146.15;EXA:-
+
<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!,//O,!,NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Asparagine;MW:132.12;EXA:-
+
<30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Aspartic acid;MW:133.10;EXA:-
+
<30,NH2,!~wb,/!COOH,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Glutamic acid;MW:147.13;EXA:-
+
<30,NH2,!~wb,/'(!2,COOH),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Lysine;MW:146.19;EXA:-
+
<30,NH2,!~wb,/'(!4,NH2),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Arginine;MW:174.21;EXA:-
+
<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!2,NH,!,//NH,!,NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Hystidine;MW:155.16;EXA:-
+
<30,NH2,!~wb,!,COOH, at 2,\,!,|,?5,{1,3}=dl,3:N,5:NH
-+------------------------------------------------------------------------------
++
%==============================================================================
Cat:biological;EN:L-DOPA;MW:197.19;EXA:-
+
<30,NH2,!~wb,!,COOH, at 2,\,!,Ph,{-3,-4}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Ornithine;MW:132.16;EXA:-
+
<30,NH2,!~wb,/'(!3,NH2),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Citrulline;MW:175.2;EXA:-
+
<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:GABA;MW:103.12;EXA:-
+
<30,NH2,!4,COOH
-+------------------------------------------------------------------------------
++
%==============================================================================
Cat:biological;EN:Citrate;MW:192.12;EXA:-
+
<30,COOH,!,!2`1.2,!,COOH, at -4`1,\,COOH,4:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:-
+
<30,COOH,!2,!!,!,COOH, at -4`1,\,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Isocitrate;MW:192.12;EXA:-
+
<30,COOH,!4,COOH, at -3,\`1,COOH,4:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Oxalosuccinate;MW:190.11;EXA:-
+
<30,COOH,!,!2`1.2,//O,!,COOH, at -4,\`1,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:-
+
<30,COOH,!3,//O,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Succinate;MW:118.09;EXA:-
+
<30,COOH,!3,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Fumarate;MW:116.07;EXA:-
+
<30,COOH,!,!!,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Malate;MW:132.07;EXA:-
+
<30,COOH,!3,COOH,3:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Oxaloacetate;MW:132.07;EXA:-
+
<30,COOH,!,//O,!2,COOH
-+------------------------------------------------------------------------------
++
%==============================================================================
Cat:biological;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
+
<-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,//O,!,H
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:D-Glucose;MW:180.16;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Fructose 1;MW:180.16;EXA:1
+
<30,OH,!2,/*OH,!,*/OH,!,*/OH,!,//O,!2,OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Fructose 2;MW:180.16;EXA:1
+
<-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,{2',3}:*/OH,4:/*!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:D-Fluctose;MW:180.16;EXA:1
+
Pyranose_hp,#.5,1^$-90:/OH,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:D-Galactose;MW:180.16;EXA:1
+
hexose_hp,#.5,{1^$90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:D-Mannose;MW:180.16;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,3^$90,4^$-90}:/OH,6^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:L-Fucose;MW:164.16;EXA:1
+
hexose_hp,#.5,{1^$-90,,2^$-90,3^$90,4^$90}:/OH,6^$-90:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:D-Ribose;MW:150.13;EXA:1
+
Pyranose_hp,#.5,{2^$-90,3^$-90,4^$90}:/OH,1^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:D-Deoxyribose;MW:134.13;EXA:1
+
Pyranose_hp,#.5,{2^$-90,4^$90}:/OH,1^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:D-Glucosamine;MW:179.17;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90:/NH2,6^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90>lr:/NHCO!,6^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Glucuronic acid;MW:194.14;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Maltose;MW:342.3;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@4,$-50~arc_lb`1,O,$50~arc_br`1,<$0,
|,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Sucrose;MW:342.3;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@@ -238,169 +287,206 @@
@4,$-50~arc_lb`1,O,$50~arc_br`1,<$0,
|,#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##,
#.5,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Lactose;MW:342.3;EXA:1
+
hexose_hp,#.5,{1^$90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@4,$0~arc_ltr,O,$0~arc_lbr,
|,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Cellobiose;MW:342.3;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@4,$0~arc_lbr,O,$0~arc_ltr,
|,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Trehalose;MW:342.3;EXA:1
+
hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@4,@(1,0),|,hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
||, at 4,$-37~arc_lb`3.25,O,&10~arc_br
-+------------------------------------------------------------------------------
++
%==============================================================================
Cat:biological;EN:Geraniol;MW:154.25;EXA:1
+
<30,!8,OH,{2,6}=dr,{2,6}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Limonene;MW:136.24;EXA:-
+
<30,?6,2=dl,2:/_, at 5,*\,/_,!!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:l-Menthol;MW:156.27;EXA:1
+
<30,?6,2:/*?!,5:*/_,3:*/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Allicin;MW:162.28;EXA:1
+
<-30,!!,!2,SO,!,S,!2,!!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Benzoic acid;MW:122.12;EXA:-
+
<30,Ph,3:/COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Gallic acid;MW:170.12;EXA:-
+
<30,Ph,3:/COOH,{1,5,6}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Salicylic acid;MW:138.12;EXA:-
+
<30,Ph,3:/COOH,4:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Cinnamic acid;MW:148.16;EXA:-
+
<30,Ph, at 3,\,!!,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Cinnamaldehyde;MW:132.16;EXA:-
+
<30,Ph, at 3,\,!!,!,CHO
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Caffeic acid;MW:180.16;EXA:1
+
<30,Ph,{1,6}:/OH, at 3,\,!!,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Vanillin;MW:152.15;EXA:1
+
<30,Ph,2:/OH,3:/O!,5:/CHO
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Stearic acid;MW:284.48;EXA:1
+
<30,!17,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Linoleic acid;MW:280.45;EXA:1
+
<30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Sphingosine;MW:299.50;EXA:1
+
<30,!18,OH,14=dr,-3:*/OH,-2:/*NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Tocopherol;MW:430.717;EXA:1
+
<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH, at 8,\,|,!12,{4,8}:/*_,12:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Thiamine;MW:265.35;EXA:1
+
<30,Ph,4:/NH2, at 3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_,
@-3,\^-12,!2,OH,8:p_^72
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Riboflavin;MW:376.37;EXA:1
+
<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
+
<30,Ph,2:N,4:/COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Nicotinamide;MW:122.12;EXA:1
+
<30,Ph,2:N,4:/CONH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Pantothenic acid;MW:219.23;EXA:1
+
<30,OH,!8,COOH,3:??,4^35:/*H,4^-20:*/OH,5://O,6:NH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Pyridoxine;MW:169.18;EXA:1
+
<30,Ph,2:N,3:/_,4:/OH,{5,6}:/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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
+
<30,?6,3=Ph2,1=dl,{2,7,10}:N,6:NH,5://O,1:/NH2,
@9,\,!,NH,!,Ph, at -3,\,//O,!,NH,!,/*COOH,!3,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Carotene;MW:536.8726;EXA:1
+
<30,?6,4=dl,3:??,5:/_,
@4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,?6,-6=dl,-5:/_,-1:??
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Adrenalin;MW:183.21;EXA:1
+
<30,Ph,{1,6}:/OH, at 4,\,*/OH,!2,NH,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Caffeine;MW:194.194;EXA:1
+
<30,?6,3=dl,{1,5}://O,-4=?5,-3=dl,7:N,{2,6,9}:N!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Nicotine;MW:162.23;EXA:1
+
<30,Ph,2:N, at 4,\,?5,8:N!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Capsaicin;MW:305.418;EXA:1
+
<30,Ph,1:/OH,6:/O!, at 4,\,!,NH,!,//O,!7,?!,-3=dl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Gibberellin A3;MW:346.379;EXA:1
+
<18,?5,3=?7,5=?6[12], at 8,160`1.3,&3,13=dl,6=wf,8=wb,
@5,40~zf`1,O,50,//O^180,&14~zb,2:/COOH,7://_,{13,8'}:*/OH,14:*/_,{1,4}:*/H^60
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Cholesterol;MW:386.664;EXA:1
+
<30,?6,{-4,-2}=?6,-4=?5,7=dl,
1:*/OH,{4,12}:*/_^60,{9'^60,10^180,11^-60,-1^-60}:/*H, at -1,17,/*_,!4,?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Resveratrol;MW:228.24;EXA:1
+
<30,Ph, at 4,\,!!,!,Ph,{2,6,-3}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Glutathione;MW:307.33;EXA:1
+
<-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Luciferin;MW:280.33;EXA:1
+
<30,Ph,3=?5, at 8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1
+
<-36,#1,?5, at 3,\,54,?5, at -2,\,54,?5, at -2,\,54,?5, at -2,\,&5, at 6,22,70,&8,##,
@@ -407,65 +493,78 @@
{4,6,8,10,14,16,18,21,23,27}=dl, at 4,\`1.48~vf,Mg,&17~vb, at 11,&27, at 27,&23,
{4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O,
@2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Alizarin;MW:240.21;EXA:1
+
<30,Ph,3=?6,-3=Ph2,{7,10}://O,{13,14}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Indigo;MW:262.26;EXA:1
+
<30,Ph,3=?5, at -2,\\,?5,-3=Ph2,{7,14}:NH,{9,11}://O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:6,6'-dibromoindigo;MW:420.0549;EXA:1
+
<30,Ph,3=?5, at -2,\\,?5,-3=Ph2,{7,14}:NH,{9,11}://O,{1,-2}:/Br
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Carminic Acid;MW:492.39;EXA:1
+
<30,Ph,3=?6,-3=Ph2,{7,10}://O,{2,5,6,13}:/OH,11:/_,12:/COOH,
@1,\~wb`1,?6,-5:O,{-1,-2',-3}:/*OH,-4:*/!OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Curcumin;MW:368.38;EXA:1
+
<30,Ph, at 3,\,!7,Ph,{8,13}=dr,{9,11}://O,{6,-3}:/OH,{5,-4}:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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:-
+
<30,Ph,3=?6,9=dl,10:O,7://O, at 9,\,Ph,{2,6,14}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Luteolin;MW:286.24;EXA:-
+
<30,Ph,3=?6,9=dl,10:O,7://O, at 9,\,Ph,{2,6,14,15}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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:1
+
+%------------------------------------------------------------------------------
+Cat:biological;EN:Isoflavone;MW:222.24;EXA:-
++
<30,Ph,3=?6,9=dl,10:O,7://O,8:/Ph,
-+------------------------------------------------------------------------------
-Cat:biological;EN:Flavanone;MW:224.25;EXA:1
+
+%------------------------------------------------------------------------------
+Cat:biological;EN:Flavanone;MW:224.25;EXA:-
++
<30,Ph,3=?6,10:O,7://O,9:/Ph,
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Flavonol;MW:238.24;EXA:1
+
<30,Ph,3=?6,9=dl,10:O,7://O,8:/OH,9:/Ph,
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Cianidanol;MW:290.27;EXA:1
+
<30,Ph,3=?6, at 8,*\,Ph,7:O,{1,5,9~zf,13,14}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Quercetin;MW:302.24;EXA:1
+
<30,Ph,3=?6, at 9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH
-+------------------------------------------------------------------------------
++
%==============================================================================
Cat:biological;EN:Limonin;MW:470.518;EXA:1
+
@@ -472,84 +571,102 @@
<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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Acronycine;MW:321.376;EXA:1
+
<30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:??
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Piperine;MW:285.343;EXA:1
+
<30,Ph,-1=?5,{-1,-3}:O, at 4,\,!!,!,!!,!,//O,!,?6,-6:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Febrifugine;MW:301.34;EXA:1
+
<30,Ph,3=?6, at 9,8=dl,\,!2,!~zb,?6,{7,9}:N,-5:NH,{10,12}://O,-1:*/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Hypericin;MW:504.44;EXA:1
+
<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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Camphor;MW:152.23;EXA:1
+
#1,15,-30,90,90,30,##,&1, at 2,0~si_`1.6,&5,{-1^45,-1^-65,5^-45}:/_,4://O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Sparteine;MW:234.3803;EXA:1
+
<30,?6,3=?6,9=wf,10=wb, at 8,#1,60,60,N,60,##,&10,-3=?6,3:N,{4^60,11'^-60}:*/H
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Podophyllotoxin;MW:414.41;EXA:1
+
<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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Warfarin;MW:308.333;EXA:1
+
<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O, at 8,\,/Ph`1,60,!,//O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Genistein;MW:270.24;EXA:1
+
<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O, at 8,\,Ph,-3:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Baicalein;MW:270.24;EXA:1
+
<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O, at 8,\,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Reserpine;MW:608.688;EXA:1
+
<54,Ph,-4=?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:*/COO!>lr
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Rotenone;MW:394.423;EXA:1
+
<-60,?5,{-3,-2,-3,-4}=?6,{3',7,9,17',-2,-4}=dl,
{2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!, at 1,*\,/_,!!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Pyrethrin I;MW:328.452;EXA:1
+
<30,?3,{3^35,3'^-35}:*/_, at 1,*\,!!,?!,
@2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O, at -2,\,!4,{-1,-3}=dl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1
+
<30,?6,3=dl,6:*/NH2, at 1,\*,NH,!,//O,!, at 2,*\,O,!,/!,!2, at 4,\,//O,!,O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1
+
?6,5=dl, at 3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
@@ -556,326 +673,402 @@
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}:*/OCO!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Mevastatin;MW:390.52;EXA:1
+
<30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_,
@10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH, at 5,\*,O,60,//O,!,*/_,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Sesamine;MW:354.35;EXA:1
+
<54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Morphine;MW:285.343;EXA:1
+
<30,Ph,{2,-4}=?6,(1,12)=?5[2],-1:O,-1=zb,
@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
+
<30,Ph,3=Ph,7:N,6:/O!,
@10,\,*/OH,/*H^-60,!,|,?6,2:N,1:*/H^60, at 4,*\,!!, at 2,165~zf,60,&5~zb
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Atoropin;MW:289.375;EXA:1
+
<30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1, at 6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Colchicine;MW:399.443;EXA:1
+
<30,Ph,{1,2,6}:/O!,{-4,-5}=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Lycorine;MW:287.315;EXA:1
+
<30,Ph,{-4,-2}=?6,{6,(9,12)}=?5,13=dl,8:N,{15,17}:O,
{9'^180,10^60}:*/H,{13,14'}:*/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Ibotenic acid;MW:158.113;EXA:1
+
<18,?5,4=dl,3:O,2:NH,1://O, at 4,-24,/NH2,!COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Illudin S;MW:264.3;EXA:1
+
<30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_,
{1^35,8^35}:*/_,{1'^-35,9}:*/OH,8:/*!OH^-35
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Muscarine;MW:174.26;EXA:1
+
<18,?5,2:O,1:*/_,5:/*OH, at 3,*\,48,N,??,p_^180,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Psilocybin;MW:284.248;EXA:1
+
<30,Ph,3=?5,8=dl,9:NH, at 2,\,O,-60,P,//O^-45,/OH^45,90,OH, at 7,\,!,-60,N?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Tetrodotoxine;MW:319.27;EXA:1
+
#1,<60,-90,60,-30`1.15,150,60,&1, at 3,-135,60,-30`1.15,150,&4,
@10,\,O,60`1.33,60,&($3)~si_, at 8,-15~si_,O,&12,##,
@9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Aflatoxin B1;MW:312.27;EXA:1
+
<30,Ph,6=?6,-2=?5,4=?5,-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:-
+
<30,Ph,6=?6,-2=?5,4=?5,-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
+
<30,Ph,6=?6,-2=?6,4=?5,-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:-
+
<30,Ph,6=?6,-2=?6,4=?5,-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:-
+
<30,Ph,6=?6,-2=?5,4=?5,-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:-
+
<30,Ph,6=?6,-2=?5,4=?5,-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
+
<30,Ph, at 4,\,!,/*COOH,!`1.2,NH,!`1.2,//O,!,
Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:*/_,-4://O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Deoxynivalenol;MW:296.32;EXA:1
+
<30,?6,3=?6,5=dl,1://O,6:/_,-1:O,{4'^60,-2}:*/H,7^30:*/_, at 7,72`.9,80`1.3,&9,
@8,?3,-3=wf_,-1=si_,-1:O,{2,12^18}:/*OH,3:/*!OH^-60`1
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;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
+
<30,?6,3=?6,{2,5,11}=dl,9:O,1://O,2:/_,{7,8'}:*/_,5:/OH,6:/COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Zearalenone;MW:318.364;EXA:1
+
<30,Ph, at 3,#1,\,!5,60,60,!4,&4,##,{1,5,8}=dl,17:O,16:*/_,{1,5}:/OH,{12,18}://O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Fumonisin B1;MW:721.83;EXA:1
+
<30,!19, at 6,*\,O,!,//O,!2,/COOH,!2,COOH, at 7,\*`1.2,O,!,//O,!2,/COOH,!2,COOH,
{5,9}:/*_,{11,16,18'}:*/OH,19:/*NH2
-+------------------------------------------------------------------------------
++
%==============================================================================
Cat:synthetic;EN:Benzene;MW:78.11;EXA:-
+
<30,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Phenol;MW:94.11;EXA:-
+
<30,Ph,3:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Aniline;MW:93.13;EXA:-
+
<30,Ph,3:/NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Picric acid;MW:229.10;EXA:-
+
<30,Ph,{1,3,5}:/NO2,2:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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:-
+
<30,Ph,3=Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Anthracene;MW:178.23;EXA:-
+
<30,Ph,{3,6}=Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:-
+
<30,Ph,{4,6}=Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:-
+
<30,Ph,{6,3,-3}=Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Chrysene;MW:228.3;EXA:-
+
<30,Ph2,{6,4,-4}=Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Pyrene;MW:202.25;EXA:-
+
<30,Ph2,{6,4}=Ph,(16,7)=?6[3],-2=dl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;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:1
+
<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:-
+
<-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:2
+
<-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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:1
+
<9,#1,?5, at 3,\,54,?5, at -2,\,54,?5, at -2,\,54,?5, at -2,\,&5,##,
{1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Sulflower;MW:448.69;EXA:1
+
<67.5,?8,{1,3,5,7}=?5, at 11,30`1.15,&12, at 14,30`1.15,&15,
@17,30`1.15,&18, at 20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl,
{10,13,16,19,21,22,23,24}:S
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1
+
<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH)
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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
+
<30,Ph,1:/SO3Na, at 4,\,N,!!,N,!,<-12,?5,{-2,-5}=dl,{-2,-3}:N,-1:/COONa,-4:/OH,
@-3,-12,Ph,-3:/SO3Na
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Erythrosine;MW:835.9;EXA:1
+
<30,Ph,{3,9}=?6,{8,13,16}=dl,10:O,-2://O,{1,5,12,14}:/I, at 7,\,Ph,-1:/COOH,6:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1
+
<30,Ph,1=Ph,4:/OH, at 3,\,N,!!,N,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Basic blue 1;MW:319.86;EXA:
+
<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_, at 2,@(3.5,1.5),Cl,n_^15
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1
+
<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:synthetic;EN:Vat blue 1;MW:262.27;EXA:1
+
<30,Ph,3=?5, at 8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O
-+------------------------------------------------------------------------------
++
%==============================================================================
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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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
-+------------------------------------------------------------------------------
-Cat:antibiotics;EN:benzyl-Penicillin;MW:334.4;EXA:1
+
+%------------------------------------------------------------------------------
+Cat:antibiotics;EN:Penicillin G;MW:334.4;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,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
++
+%------------------------------------------------------------------------------
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,!!,!,?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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Oxacillin;MW:401.4363;EXA:1
+
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
@4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_, at -1,-24,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Cloxacillin;MW:435.8813;EXA:1
+
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
@4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_, at -1,-24,Ph,-5:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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,{-1,-5}:/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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Cefalonium;MW:458.5107;EXA:1
+
<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15, at 5,\*,//O,!,O,n_^40,
@4,*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S,
@6,\,!,|,Ph,1:N,1:p_^180, at 4,\,//O,!,NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Cefazorin;MW:454.51;EXA:1
+
<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
+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,!2,NH,!,//O,!,?6,{-3,-6}:N,{-4,-5}://O,-3:/!,
+ @6,\,!,S,!,?5,{-3,-5}=dl,-1:/_,{-1,-2,-3,-4}:N,
+ @11,\*,Ph,-3:/OH
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Cefquinome;MW:528.6;EXA:1
+
<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15, at 5,\*,//O,!,O,n_^40,
@4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2,
@6,\,!,Ph,-2=?6,-10:N,-10:p_^180
-+------------------------------------------------------------------------------
-Cat:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:1
+
+%------------------------------------------------------------------------------
+Cat:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:-
++
<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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Cefuroxime;MW:424.3852;EXA:1
+
<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH,
@4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-1,-3}=dl,-4:O, at 6,\,!,O,!,//O,!,NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Apramycin;MW:539.58;EXA:1
+
<30,?6,-4=?6,{2,10}:O, at 1,\*,O,60~zb,?6, at 9,\*,O,-60~zb,?6,-5:O,
{7,13,14',-1',-2}:*/OH,{6',15,17,-3'}:*/NH2,8:*/NH!^-20,
-4:*/!OH,{3'^-60,4^60}:*/H
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Gentamycin;MW:477.596;EXA:1
+
<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\*,O,0~zb,?6,-5:O,{2,4,20'}:*/NH2,6:*/OH,
11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!)
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Kanamycin;MW:484.499;EXA:1
+
<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\,O,0,?6,-5:O,
{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,
@@ -882,29 +1075,44 @@
@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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Streptmycin;MW:581.574;EXA:1
+
<54,?5,3:O,4:/*_,5:/OH^35, at 1,\*,O,-24~wb,?6,-5:O, at 2,*\,O,24~zb,?6,
@5,-48,!!,O,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!,
@17,*\^-18,NH,!,//NH,!,NH2, at 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, at 1,\*,O,-24~wb,?6,-5:O, at 2,*\,O,24~zb,?6,
{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!,
@17,*\^-18,NH,!,//NH,!,NH2, at 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!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Tobramycin;MW:467.51;EXA:1
+
<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\,O,0,?6,-5:O,
{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,
+ @-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}:/*_,##,
+ @8,\*,!,!!,O
++
+%------------------------------------------------------------------------------
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,##,
@@ -912,7 +1120,38 @@
@-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,##,
@8,\*,!,!!,O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
+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,\*^-25,O,!,//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:*/OH,{-2^-35,-4}:/*_,##,
+ @-3,*\,O,60,//O,60,-60,/_,!,
+ @8,\*,!,!!,O
++
+%------------------------------------------------------------------------------
+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,
+ @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,
+ @8,\*,!,!!,O
++
+%------------------------------------------------------------------------------
+Cat:antibiotics;EN:Erythromycin;MW:733.93;EXA:1
++
+<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
+ 14:O,13:/*Et,{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?!
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1
+
<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60,
@@ -921,7 +1160,8 @@
{-1,-6}:O,-3:*/_, at -2,\,*/_,!2,
17:/_,19:/*_, at 18,\,O,!,?6`.7,-1:O,#.5,-2:*/_,-4:*/O!,##,
@-3,\,O,60,?6`.7,-5:O,#.5,-4:*/_,-3:/*NH!,-2:*/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:2
+
<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##,
@@ -929,16 +1169,8 @@
{-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?!
-+------------------------------------------------------------------------------
-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,
- @-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}:/*_,##,
- @8,\*,!,!!,O
-+------------------------------------------------------------------------------
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Natamycin;MW:665.733;EXA:1
+
<-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60,
@@ -946,7 +1178,8 @@
{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:/*_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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,##,
@@ -955,7 +1188,8 @@
@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}:/*_,##,
@8,\*,!,!!,O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Tilmicosin;MW:869.133;EXA:1
+
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
@@ -963,33 +1197,47 @@
@-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}:*/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
+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!
++
+%------------------------------------------------------------------------------
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,
{5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Oxytetracyclin;MW:460.434;EXA:1
+
<30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,11:*/OH,
{5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Tetracyclin;MW:444.435;EXA:1
+
<30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,
{5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Doxycyclin;MW:444.43;EXA:1
+
<30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_,
{5,13~wf^60,11~wf,14,16}:/OH,15:*/N?!, at 17,\,//O,!,NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Tiamulin;MW:493.74;EXA:1
+
<-45.5,?8,-3=?5, at 8,#.8,-210~zf,/_^60,45,56,##,&6~zb,
{3^-45,5,8}:*/_, at 3,\*^30,!~dl,4:/*OH,11://O,7:*/H^60,
@1,15,O,!,//O,!2,S,60,60,-60,N!2,60,-60
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1
+
<30,Ph,6:/_^30,5:/OH,-6=?5,-3:O,-8=?6,{-2,-4}=dl,{-1,-4}:/OH,
@@ -997,1261 +1245,1559 @@
60,-60,60,60,-60,60,-53,66,-53~dl,66`1.2,O,##,&$8,
||,{9,15}://O,16:/_,{20,24^30}:*/_,{21,23}:/*OH,{8^60,22,26^30}:/*_,
-4:/*O!, at -6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N!
-+------------------------------------------------------------------------------
++
%==============================================================================
Cat:pesticide;EN:BHC;MW:290.83;EXA:-
+
<30,?6,{1,2',3,4,5',6}:*/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:-
+
<30,Ph,6:/Cl, at 3,\,/CCl3,!,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:op-DDT;MW:354.49;EXA:-
+
<30,Ph,4:/Cl, at 3,\,/CCl3,!,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:pp-DDD;MW:320;EXA:-
+
<30,Ph,6:/Cl, at 3,\,/CCl2,!,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:pp-DDE;MW:318;EXA:-
+
<30,Ph,6:/Cl, at 3,\,//CCl2,!,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:EPN;MW:323.303;EXA:-
+
<30,!2,O,!,P,//S,/Ph^170,!,O,!,Ph,-3:/NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:XMC;MW:179.2;EXA:-
+
<30,Ph,{1,5}:/_, at 3,\,O,!,//O,!,NH,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:-
+
<-30,?3,{2^-35,2'^35}:*/_,
@1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3, at 3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Azaconazole;MW:300.139;EXA:-
+
<30,Ph,{4,6}:/Cl, at 3,\,!2,?5,{-2,-4}=dl,{-2,-4,-5}:N, at 7,?5,{-1,-4}:O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Acetochlor;MW:269.769;EXA:-
+
<30,Ph,2:/_,4:/!, at 3,\,N,!2,O,!2, at 7,\,//O,!2,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Atrazine;MW:215.7;EXA:-
+
<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2, at 3,\,NH,!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Anilofos;MW:367.9;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,N,/?!,!,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Alachrol;MW:269.8;EXA:-
+
<-30,!,O,!2,N,!,//O,!2,Cl, at 4,\,|,Ph,{2,6}:/!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Isazofos;MW:313.74;EXA:-
+
<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?5,{2,5}=dl,{2,4,5}:N,4:/Cl,3:/?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Isoprcarb;MW:193.246;EXA:-
+
<30,Ph,2:/?!, at 3,\,O,!,//O,!,NH,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Isoprothiolane;MW:290.4;EXA:-
+
<30,!?!,O,!,//O,!2,//O,!,O,!?!, at 5,\\,|,?5,{2,5}:S
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Iprobenfos;MW:288.34;EXA:-
+
<30,!?!,O,!,P,//O,/O!?!^170,!,S,!2,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Uninnazole-P;MW:291.779;EXA:-
+
<30,Ph,6:/Cl, at 3,\,!~dl,!,/OH,!,??!, at 8,\,|,?5,{2,4}=dl,{1,2,4}:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Esprocarb;MW:265.4;EXA:-
+
<30,Ph, at 3,\,!,S,!,//O,!,N,/!,!,/?!,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Ethalfluralin;MW:333.3;EXA:-
+
<30,Ph,{1,3}:/NO2,5:/CF3, at 2,\`1.1,/!,N,!2,/_,!!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Ethion;MW:384.46;EXA:-
+
<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:-
+
<30,Ph, at 3,\,O,!,P,//S,/O!2>rl^160,!,S,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Ethofenprox;MW:376.5;EXA:-
+
<30,Ph, at 5,\,O,!,Ph, at 10,\,O,!3,??,!,Ph,-3:/O!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Ethoprophos;MW:242.33;EXA:-
+
<-30,!3,S,!,P,//O,/S!3^160>rl,!,O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Ethrimfos;MW:292.29;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/!,3:/O!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Endrin;MW:380.91;EXA:-
+
<30,?6`1.3,3=?6,6=dl,9=?3,-1:O,
@2,210~wf`1.5,&5~wb, at 7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Oxadiazon;MW:345.2;EXA:-
+
<30,Ph,{4,6}:/Cl,1:/O!?!, at 3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Oxadixyl;MW:278.3;EXA:-
+
<30,Ph,{2,4}:/_, at 3,\,N,!1,//O,!2,O,!, at 7,\,|,?5,1:N,2:O,5://O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:-
+
<30,Ph,6:/CF3,4:/Cl, at 3,\,O,!,Ph,-3:/NO2, at -4,\,O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cadusafos;MW:270.386;EXA:-
+
<-30,!2,?!,S,!,P,//O,/O!2^160>rl,!,S,!?,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cafenstrole;MW:350.4;EXA:-
+
<30,Ph,{2,4,6}:/_, at 3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N, at -2,\,//O,!,N,/!,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:-
+
<30,Ph,4:/F,6:/Cl, at 1,\,!,/Cl,!,//O,!,O,!2,
@3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Carboxin;MW:235.301;EXA:-
+
<30,?6,3=dl,2:S,5:O,4:/_, at 3,\,//O,!,NH,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Quinalphos;MW:298.30;EXA:-
+
<30,!,O,!2,P,//S,/O!2^160>rl,!,O,!,|,Ph,3=Ph,{2,5}:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Quinoxyfen;MW:308.13;EXA:-
+
<30,Ph,4=Ph,10:N,{2,6}:/Cl, at 7,\,O,!,|,Ph,4:/F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Quitozene;MW:295.3;EXA:-
+
<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:-
+
<30,Ph, at 3,\,/COO!,!!,N,!,O,!, at 4,\,!,O,!,Ph,-1:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Clomazone;MW:239.7;EXA:-
+
<30,Ph,2:/Cl, at 3,\,!,|,?5,1:N,2:O,-2:??,-1://O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:-
+
<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:-
+
<-30,!,O,!,P,//S,/O!^160>rl,!,O,!,|,Ph,6:N,{2,4,5}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:-
+
<18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/CF3, at 2,\,!,O,!2, at 3,\,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorfenson;MW:303.153;EXA:-
+
<30,Ph, at 3,\,O,!,SOO,!,Ph,{6,12}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:-
+
<30,!2,O,!,P,//O,/O!2^160>rl,!,O,!,!!,!,Cl, at 6,\`1,|,Ph,{2,4}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorpropham;MW:213.7;EXA:-
+
<30,Ph,6:/Cl, at 4,\,NH,!,//O,!,O,!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorbenside;MW:269.183;EXA:-
+
<30,Ph, at 3,\,S,!2,Ph,{6,12}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:-
+
<30,Ph, at 3,\,/OH^-35,/COO!2^30>lr,!,Ph,{6,11}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:-
+
<30,Ph, at 5,\,//O,60,NH,!, at 4,\,NH,!,//O,!,<24,?5,{-1,-3}=db,{-3,-4}:N,-2:/Br,
@-4,24,Ph,-5:N,-1:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Azoxystrobin;MW:403.4;EXA:-
+
<30,Ph,2:/OH, at 3,\,O,!,Ph,{-1,-3}:N, at -4,\,O,!,Ph, at -5,\,/O!,!,//O,!,O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Thiuram;MW:240.43;EXA:-
+
<30,!,N!,!,//S,!,S,!,S,!,//S,!,N!,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Probenazole;MW:223.25;EXA:-
+
<12,Ph,3=?5,9=dl,7:S,8:N,{7^35,7^-35}://O, at 9,\,O,!2,!!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Penflufen;MW:317.41;EXA:-
+
<30,Ph, at 3,\,NH,!,//O,!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F, at 4,\,/_,60,!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:MCPA;MW:200.62;EXA:-
+
<30,Ph,1:/Cl,5:/_, at 4,\,O,!2,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Asulam;MW:230.2;EXA:-
+
<30,Ph, at 3,\,SOO,!,NH,!,//O,!,O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Imazasulfuron;MW:412.81;EXA:-
+
<-11.8,?6,3=?5,{1,5,7,9}=db,-3:N,8:/Cl,
@-1,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-1,-5}:N,{-3,-5}:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Triaziflam;MW:333.4;EXA:-
+,
<30,Ph,{2,6}:/_, at 4,\,O,!2,?!,NH,!,Ph,{-1,-3,-5}:N,-2:/NH2, at -4,\,??,!,F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Trichlopyr;MW:256.47;EXA:-
+,
<30,Ph,2:N,{1,4,6}:/Cl, at 3,\,O,!2,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:-
+,
<6,?5,{3,5}=db,{1,2}:N,5:/Cl, at 3,\,SOO,!,NH,!,//O,!,NH,!,Ph, at 4,\,//O,!,O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Flupoxam;MW:460.8;EXA:2
+
<30,Ph,4:/Cl, at 1,\,?5,{-2,-4}=db,{-2,-4,-5}:N,-1:/Ph, at -3,\,//O,!,NH2,
@3,\,!,O,!,/F^35,/F^-35,!,CF3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyanazine;MW:240.7;EXA:-
+
<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2, at 3,\,NH,!,??,!,CN
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyanophos;MW:243.22;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,4:/CN
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Diethofencarb;MW:267.3;EXA:-
+
<30,Ph, at 4,\,NH,!,//O,!,O,!?!,{1,6}:/O!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dichlofenthion;MW:315.2;EXA:-
+
<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{2,4}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:-
+
<30,Ph,{4,6}:/Cl, at 3,\,O,!,Ph, at -4,\,O,!?!,COO!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyhalothrin;MW:449.86;EXA:-
+
<-30,?3,{2^-35,2'^35}:*/_, at 1,\,!~dl,/CF3,!,Cl,
@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:-
+
<30,Ph,1:/CN,4:/F, at 3,\,O,!,|,Ph, at -3,\,O,!?!,//O,!,O,!4
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Diphenamid;MW:239.3;EXA:-
+
<30,Ph, at 3,\,!,Ph, at -5,\,//O,!,N,?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyfluthrin;MW:434.3;EXA:-
+
<-30,?3,{2^-35,2'^35}:*/_,
@1,\,!~dl,/Cl,!,Cl, at 3,\,//O,!,O,!,/CN,!,Ph,-3:/F,-4:/OPh>rl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Diflufenican;MW:394.29;EXA:-
+
<30,Ph,{1,5}:/F, at 4,\,NH,!,//O,!,Ph,6:N, at -5,\,O,!,Ph,-3:/CF3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyproconazole;MW:291.8;EXA:-
+
<30,?3, at 2,\,?!,/OH^30,-90,!,|,<-18,?5,{2,4}=dl,{1,3,5}:N,@$5,-30,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cypermethrin;MW:416.3;EXA:-
+
<-30,?3,{2^-35,2'^35}:*/_,
@1,\,!~dl,/Cl,!,Cl, at 3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Simazine;MW:201.7;EXA:-
+
<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethametryn;MW:255.4;EXA:-
+
<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2, at 3,\,NH,!?!,?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:-
+
<-30,!,O,!,P,//O,/O!^160,!,O,!,!~dl,!,Cl, at 5,\`1,Ph,{-5,-3}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethenamid;MW:275.8;EXA:-
+
<-6,?5,{3,5}=dl,2:S,{3,5}:/_, at 4,\,N,!,//O,!2,Cl, at 6,\,?!2,O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethoate;MW:229.25;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,NH,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Simetryn;MW:213.3;EXA:-
+
<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dimepiperate;MW:263.4;EXA:-
+
<30,Ph, at 3,\,??,!,S,!,//O,!,|,?6,1:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Diazinon;MW:304.35;EXA:-
+
<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{4,6}:N,5:/_,3:/?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Thiobencarb;MW:257.776;EXA:-
+
<30,Ph,1:/Cl, at 4,\,!,S,!,//O,!,N,/!,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Thiometon;MW:246.34;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,S,!3,S,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Thifluzamide;MW:528.08;EXA:-
+
<-12,?5,{3,5}=dl,2:S,5:N,3:/CF3,1:/_,
@4,\,//O,!,NH,!,<6,|,Ph,{2,6}:/Br, at -3,\,O,!,CF3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dieldrin;MW:380.895;EXA:-
+
<30,?6`1.2,3=?6,6=dl,9=?3,-1:O, at 2,148~wf`1.4,&5~wb,
@7,*\^145`1.3,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Aldrin;MW:364.908;EXA:-
+
<30,?6`1.3,3=?6,{6,9}=dl,
@2,210~wf`1.5,&5~wb, at 7,210~zf`1.5,&10~zb,{1,2,5,6,11^-210,11^-150}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tecnazene;MW:260.879;EXA:-
+
<30,Ph,{1,3,4,6}:/Cl,5:/NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:-
+
<-30,!,O,!,P,//O,/O!^160,!,O,!,!!,!,Cl, at 5,\`1,|,Ph,{2,4,5}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tetraconazole;MW:372.14;EXA:-
+
<-6,?5,{2,5}=dl,{1,2,4}:N, at 4,\,!3,O,!,/F^35,/F^-35,!,CF2, at 7,\,|,Ph,{4,6}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tetradifon;MW:356.038;EXA:-
+
<30,Ph, at 3,\,SOO,!,Ph,{6,10,11,13}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Thenylchlor;MW:323.835;EXA:-
+
<6,?5,{2,5}=dl,4:S,2:/O!, at 3,\,!,N,!,//O,!2,Cl, at 7,-15,Ph,{-1,-5}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tebuconazole;MW:307.8;EXA:-
+
<36,?5,{1,4}=dl,{1,3,5}:N, at 3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:-
+
<6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_, at 3,\,//O,!,NH,!2,Ph,-3:/??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tefluthrin;MW:418.736;EXA:-
+
<-30,?3,{2^-35,2'^35}:*/_, at 1,\,!!,/CF3,!,Cl,
@3,\,//O,!,O,!2,|,Ph,{2,3,5,6}:/F,4:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Terbutryn;MW:241.4;EXA:-
+
<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2, at 3,\,NH,!,??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Terbufos;MW:288.42;EXA:-
+
<30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,S,!,??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Triadimefon;MW:293.8;EXA:-
+
<30,Ph,6:/Cl, at 3,\,O,!2,//O,!,??!, at 8,\,|,?5,{2,4}=dl,{1,2,4}:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Triazophos;MW:313.31;EXA:-
+
<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:-
+
<-30,!?!,N,/?!,!,//O,!,S,!2,/Cl,!!,/Cl,!,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tribufos;MW:314.50;EXA:-
+
<30,!4,S,!,P,//O,/'(S,!4)^160>rl,!,S,!4
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,6}:/Cl,4:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Trifluralin;MW:335.3;EXA:-
+
<30,Ph,{1,3}:/NO2,5:/CF3, at 2,\,N,/!2,!3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Napropamide;MW:271.4;EXA:-
+
<-30,Ph,4=Ph, at 10,\,O,!,??,!,//O,!,N,/!,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:-
+
<30,Ph,5:/NO2, at 1,\,//O,!,O,!?!, at 3,\,//O,!,O,!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Norflurazon;MW:303.7;EXA:-
+
<30,?6,{1,5}=dl,{4,5}:N,1:/NH!,3://O,2:/Cl, at 4,\,Ph,-4:/CF3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Paclobutrazole;MW:293.795;EXA:-
+
<30,Ph,6:/Cl, at 3,\,!2,/OH,!,??!, at 8,\,|,?5,{2,4}=dl,{1,2,4}:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Picolinafen;MW:376.331;EXA:-
+
<30,Ph,5:/CF3, at 3,\,O,!,|,|,Ph,2:N, at 3,\,//O,!,NH,!,|,Ph,4:/F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bitertanol;MW:337.4;EXA:-
+
<30,Ph, at 3,\,Ph, at -3,\,O,!2,/OH,!,??!, at 14,\,|,?5,{2,4}=dl,{1,2,4}:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bifenox;MW:342.14;EXA:-
+
<30,Ph,{4,6}:/Cl, at 3,\,O,!,Ph,-4:/COO!,-3:/NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bifenthrin;MW:422.88;EXA:-
+
<-30,?3,{2^-35,2'^35}:*/_,
@1,\,!~dl,/Cl,!,CF3, at 3,\,//O,!,O,!,-60,Ph,-1:/_,-2:/Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Piperophos;MW:353.48;EXA:-
+
<-30,!3,O,!,P,//S,/O!?!^160>rl,!,S,!2,//O,!,|,?6,1:N,6:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyraclofos;MW:360.80;EXA:-
+
<30,!2,O,!,P,//O,/S!3^160>rl,!,O,!,
<-12,|,?5,{1,4}=dl,{3,4}:N, at -3,-12,|,Ph,4:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyrazophos;MW:373.37;EXA:-
+
<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,
|,?5,3=?6,{2,5,7,9}=dl,{4,5,6}:N,7:/_,-2:/COO!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:-
+
<30,Ph,6:/Cl,4:/F, at 3,\,|,?5,{1,4}=dl,{2,3}:N,-3:/_,5:/Cl,
@-2,\,O,!,/F,!,F,@$1,\,O,!2,//O,!,O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyridaben;MW:364.9;EXA:-
+
<30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl, at -4,\,S,!2,|,Ph,4:/??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:-
+
<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:-
+
<30,Ph,5:/??!, at 3,\,//O,!,S,!,N,?!,|,Ph,2:N,3:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:-
+
<30,Ph, at 5,\,O,!,Ph, at -3,\,O,!2,?!,O,-60,|,Ph,2:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:-
+
<30,Ph,2:/OCO!, at 5,\,/_,!!,N,!,O,!, at 3,\,O,!,|,Ph,{2,6}:N,{3,5}:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/_, at -4,\,N,/!,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyrimethanil;MW:199.257;EXA:-
+
<30,Ph, at 3,\,NH,!,|,Ph,{2,6}:N,{3,5}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyroquilon;MW:173.2;EXA:-
+
<30,Ph,3=?6,10:N,9://O,(11,4)=?5
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Vinclozolin;MW:286.108;EXA:-
+
<36,?5,3:N,5:O,{2,4}://O,1:/_^54, at 1,-30,!!, at 3,\,|,Ph,{3,5}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fipronil;MW:437.2;EXA:-
+
<30,Ph,{2,4}:/Cl,6:/CF3, at 3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2,
@-2,\,S,//O,!,CF3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenomiphos;MW:303.36;EXA:-
+
<30,!2,O,!,P,//O,/NH!?!^160,!,O,!,|,Ph,3:/_,4:/S!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenarimol;MW:331.2;EXA:-
+
<30,Ph, at 3,\,!,Ph,{4,11}:/Cl,7:/OH^30, at 7,-30,|,Ph,{3,5}:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenitrothion;MW:277.23;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenothiocarb;MW:253.4;EXA:-
+
<30,Ph, at 3,\,O,!5,S,!,//O,!,N,?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fensulfothion;MW:308.35;EXA:-
+
<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph, at -3,\,S,//O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenthion;MW:278.33;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,4:/S!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Phenthoate;MW:320.358;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,S,!,/Ph,!,//O,!,O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenvalerate;MW:419.91;EXA:-
+
<30,Ph,6:/Cl, at 3,\,/?!,!,//O,!,O,!,/CN,!,Ph, at -4,\,O,-60,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenpropathrin;MW:349.4;EXA:-
+
<-30,?3,{1^35,2^-35}:*/_,{1^-35,2^35}:/*_,
@3,\,//O,!,O,!,/CN,!,Ph, at -4,\,O,-60,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenpropimorph;MW:303.49;EXA:-
+
<30,?6,3:N,6:O,{1,5}:*/_, at 3,\,!?,!2,|,Ph,4:/??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Phthalide;MW:271.9;EXA:-
+
<30,Ph,3=?5,8:O,9://O,{1,2,5,6}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Butachlor;MW:311.85;EXA:-
+
<30,!4,O,!2,N,!,//O,!2,Cl, at 7,\,Ph,{-1,-5}:/!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Butamifos;MW:332.36;EXA:-
+
<-30,!2,?!,NH,!,P,//S,/O!2^170>rl,!,O,!,|,Ph,2:/NO2,5:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bupirimate;MW:316.42;EXA:-
+
<30,Ph,{4,6}:N,1:/_, at 3,\,O,!,SOO,!,N,?!,2:/!3, at 5,\,NH,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Buprofezin;MW:305.4;EXA:-
+
<-30,?6,{1,5}:N,1:/Ph,3:S,6://O,5:/?!, at 4,\~dm,N,!,??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:-
+
<30,Ph,1:/Cl,6:/F, at 3,\,N,!?!,//O,!,O,!, at 7,\,//O,-60,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:-
+
<30,Ph,{4,6}:N,1:/CF3,5:/O!?!, at 3,\,O,!2,Ph, at -1,\,|,!!,!,O,!,1:/COO!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fluquinconazole;MW:376.2;EXA:-
+
<30,Ph,3=?6,8=dl,{7,9}:N,6:/F,10://O, at 8,\,
|,?5,{2,4}=dl,{1,3,5}:N,@$9,\,|,Ph,{4,6}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fludioxonil;MW:248.2;EXA:-
+
<30,Ph,5=?5,{7,9}:O,{8^-40,8^40}:/F, at 4,\,|,?5,{2,5}=dl,-2:NH,-4:/CN
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Flucythrinate;MW:451.5;EXA:-
+
<30,Ph, at 6,\,O,!,/F,!,F, at 3,\,/?!,!,//O,!,O,!,/CN,!,Ph, at -4,\,O,-60,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Flutolanil;MW:323.3;EXA:-
+
<30,Ph,2:/CF3, at 3,\,//O,!,NH,!,Ph,-1:/O!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fluvalinate;MW:502.92;EXA:-
+
<30,Ph,5:/Cl,1:/CF3, at 4,\,NH,!,/?!,!,//O,!,O,!,/CN,!,Ph, at -4,\,O,-60,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Flumioxazin;MW:354.337;EXA:-
+
<30,Ph,6:/F,3=?6,-1:O,-4:N,-3://O, at -4,\,!,!!!,
@1,\,|,?5,3=?6,3=dr,1:N,{2,5}://O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pretilachlor;MW:311.85;EXA:-
+
<30,Ph,{2,4}:/!, at 3,\,N,!3,O,!3,@$7,\,//O,!2,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Procymidone;MW:284.136;EXA:-
+
?6,1:N, at 3,&5,{2,6}://O,{3,5}:/_, at 1,\,|,Ph,{3,5}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Prothyophos;MW:329.18;EXA:-
+
<-30,!3,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{2,4}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Propachlor;MW:211.689;EXA:-
+
<30,Ph, at 3,\,N,/?!,!,//O,!2,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Propazine;MW:229.7;EXA:-
+
<30,Ph,{2,4,6}:N,5:/Cl,{1,3}:/NH!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Propanil;MW:218.077;EXA:-
+
<30,Ph,{1,6}:/Cl, at 3,\,NH,!,//O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Propaphos;MW:304.343;EXA:-
+
<-30,!3,O,!,P,//O,/O!3^160>rl,!,O,!,|,Ph,4:/S!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Propyzamide;MW:256.1;EXA:-
+
<30,Ph,{1,5}:/Cl, at 3,\,//O,!,NH,!,??,!,!!!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Propiconazole;MW:342.22;EXA:-
+
<30,Ph,{4,6}:/Cl, at 3,\,!2,|,?5,{2,4}=dl,{1,2,4}:N,@$7,?5,{-1,-4}:O,-3:/!2^-15
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:-
+
<18,?5,2://O,3:*\^-12,!4, at 4,\*,!,//O,!,O,!3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Profenofos;MW:373.6;EXA:-
+
<30,!2,O,!,P,//S,/O!3^160>rl,!,O,!,|,Ph,2:/Cl,4:/Br
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bromacil;MW:261.119;EXA:-
+
<30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,3:/?!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Prometryn;MW:241.4;EXA:-
+
<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bromobutide;MW:312.2;EXA:-
+
<30,Ph, at 3,\,??,!,NH,!,//O,!,/Br,!,??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bromophos;MW:365.99;EXA:-
+
<-30,!,O,!, P,//S,/O!^160,!,O,!,|,Ph,{3,6}:/Cl,4:/Br
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bromopropylate;MW:428.12;EXA:-
+
<30,Ph, at 3,\,!,Ph,{6,11}:/Br,7:/OH^-45, at 7,30,//O,!,O,-60,?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Hexaconazole;MW:314.2;EXA:-
+
<36,?5,{1,4}=dl,{1,3,5}:N, at 3,30,!5,-4^30:/OH, at -5,-30,|,Ph,{4,6}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Hexazinone;MW:252.31;EXA:-
+
<30,?6,3=dl,{2,4,6}:N,2:/_,{1,5}://O,6:/?6,3:/N?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Benalaxyl;MW:325.4;EXA:-
+
<30,Ph, at 3,\,!,//O,!,N,!?!,//O,!,O,!, at -5,\,|,Ph,{2,6}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Benoxacor;MW:260.1;EXA:-
+
<90,Ph,3=?6,7:N,10:O,8:/_, at 7,\,//O,!,/Cl,!,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Heptachlor;MW:373.35;EXA:-
+
<30,?6`1.3,3=?5,{6,8}=dl, at 2,210~wf`1.5,&5~wb,{1,2,5,6,9,10^-210,10^-150}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Permethrin;MW:391.30;EXA:-
+
<-30,?3,{2^-35,2'^35}:*/_, at 1,\,!~dl,/Cl,!,Cl,
@3,\,//O,!,O,!2,Ph, at -4,\,O,-60,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Penconazole;MW:284.184;EXA:-
+
<30,Ph,{4,6}:/Cl, at 3,\,/!2,!2,|,<30,?5,{2,4}=dl,{1,2,4}:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pendimethalin;MW:281.3;EXA:-
+
<30,Ph,{3,5}:/NO2,{1,2}:/_, at 4,\,NH,!?,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Benfluralin;MW:335.3;EXA:-
+
<30,Ph,{1,3}:/NO2,5:/CF3, at 2,\,N,/!,!4
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Benfuresate;MW:256.3;EXA:-
+
<30,Ph,3=?5,7:O,9:??, at 6,\,O,!,SOO,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bensulide;MW:397.5;EXA:-
+
<30,!?!,O,!,P,//S,/O!?!^160>rl,!,S,!3,NH,!,SOO,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Phosalone;MW:367.80;EXA:-
+
<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:-
+
<-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?5,3=Ph2,1:N,{2,5}://O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Phorate;MW:260.4;EXA:-
+
<30,!2,O,!,P,//S,!,S,!2,S,!2,4^160>rl:/O!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Malathion;MW:330.35;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,O,!2, at 5,\`1,!,//O,!,O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Myclobutanil;MW:288.8;EXA:-
+
<36,?5,{1,4}=dl,{1,3,5}:N, at 3,30,!5,7:/CN^30, at 7,-30,|,Ph,4:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Methidathion;MW:302.32;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?5,4=dl,{1,5}:N,3:S,2://O,4:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Methoxychlor;MW:345.644;EXA:-
+
<30,Ph, at 3,\,!,Ph,{6,11}:/O!,7:/CCl3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Metolachlor;MW:283.8;EXA:-
+
<30,Ph,5:/!,3:/_, at 4,\,N,!,//O,!2,Cl, at 7,\,?!2,O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Mevinphos;MW:224.15;EXA:-
+
<-30,!,O,!,P,//O,/O!^160,!,O,!?,!!,!,//O,!,O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Mefenacet;MW:298.4;EXA:-
+
<12,Ph,3=?5,9=dl,9:N,7:S, at 8,\,O,!2,//O,!,N,?!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:-
+
<18,?5,5=dl,{4,5}:N,3^65:/_,{1^12,3^-12}:/COO!2, at 4,-24,|,Ph,{4,6}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Mepronil;MW:269.3;EXA:-
+
<30,Ph,2:/_, at 3,\,//O,!,NH,!,|,Ph,5:/O!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Molinate;MW:187.3;EXA:-
+
<47,?7,3:N, at 3,\,//O,!,S,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Resmethrin;MW:338.4;EXA:-
+
<-30,?3,{2^-35,2'^35}:*/_, at 1,\,!!,?!, at 3,\,//O,!,O,!2,
|,?5,{3,5}=dl,2:O, at 3,\,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Lenacil;MW:234.3;EXA:-
+
<30,?6,3=?5,3=dl,6:N,2:NH,{1,5}://O,6:/?6
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Halfenprox;MW:477.4;EXA:-
+
<30,Ph, at 6,\,O,!,/F^35,/F^-35,!,Br, at 3,\,!,??,!,O,!2,Ph, at -2,\,O,60,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Paraquat;MW:257.16;EXA:-
+
Ph, at 4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90, at 1,@(0,1.2),Cl,n_^15,
@10,@(0,1.2),Cl,n_^15
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Oxine-Copper;MW:351.852;EXA:-
+
Ph,4:N,5=Ph, at -4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||, at 4,&12~vf, at 23,&12~vf
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Endosulfan;MW:406.904;EXA:-
+
<26,?7,7=?6[13], at 11,208~wf`1.45,&8~wb,10=dl,{3,5}:O,4:S,4://O,
{8,9,10,11,12^-210,12^-150}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Uniconazole-P;MW:291.779;EXA:-
+
<30,Ph,6:/Cl, at 3,\,!~dl,!,/OH,!,??!, at 8,\,|,?5,{2,4}=dl,{1,2,4}:N
-+------------------------------------------------------------------------------
++
%******************************************************************************
Cat:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:-
+
<-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:-
+
<30,Ph,2:/CN, at 3,\,O,!,Ph,{-1,-3}:N, at -4,\,O,!,Ph, at -5,\,//!O!,!,//O,!,O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Aramite;MW:334.859;EXA:-
+
<30,Ph,6:/??!, at 3,\,O,!2,?!,O,!,S,//O,!,O,!3,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Aldicarb;MW:190.3;EXA:-
+
<-30,!,S,!,??,!,!!,N,!,O,!,//O,!,NH,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Aldoxycarb;MW:222.3;EXA:-
+
<30,!,//O,!,NH,!,O,!,N,!!,!,??,!,SOO,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Isoxaflutole;MW:359.319;EXA:-
+
<30,Ph,6:/CF3, at 4,\,SOO,!, at 3,\`1,//O,!`1,<-12,|,?5,{1,4}=dl,3:O,4:N,2:/?3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Iprovalicarb;MW:320.4;EXA:-
+
<30,Ph,6:/_, at 3,\,!?!,NH,!,//O,!,??,!,NH,!,//O,!,O,!?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Imazalil;MW:297.2;EXA:-
+
<-30,!2,O,!2,!!, at 1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Imidacloprid;MW:255.662;EXA:-
+
<30,Ph,1:N,6:/Cl, at 3,\,!,|,?5,1:N,3:NH, at 2,\\,N,!,NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Indanofan;MW:340.80;EXA:-
+
<30,Ph,3=?5,{7,9}://O,8^55>lr:/!, at 8,-30,!2,|,Ph,5:/Cl,||, at 11,?3,-2:O
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Indoxacarb;MW:527.837;EXA:-
+
<-6,Ph,3=?5,9=?6,15=dl,10:O,{12,13}:N,1:/Cl,8`1^-54:/COO!,
@12,\,//O,!,N,/COO!,!,Ph, at -3,\,O,!,CF3
-+------------------------------------------------------------------------------
++
Cat:pesticide;EN:Oxamyl;MW:219.3;EXA:-
+
<-30,!,N,?!,//O,!,/S!,!!,N,!,O,!,//O,!,NH,!
-+------------------------------------------------------------------------------
++
Cat:pesticide;EN:Oryzalin;MW:346.4;EXA:-
+
<30,Ph,{1,3}:/NO2, at 5,\,SOO,!,NH2, at 2,\,/!2,N,!3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Carbaryl;MW:201.22;EXA:-
+
<30,Ph,5=Ph, at 4,\,//O,!,O,!,NH,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Carpropamid;MW:334.665;EXA:-
+
<-30,?3,1:/_,{2^-35,2'^35}:*/Cl,3^70:/!, at 3,\,//O,!,NH,!?!,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cumyluron;MW:302.802;EXA:-
+
<30,Ph, at 4,\,??,!,NH,!,//O,!,NH,!2,|,Ph,6:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:-
+
<90,Ph,4=Ph,2:N,10:/Cl, at 7,\,O,!2,//O,!,O,!?,!5
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Clotianidin;MW:249.673;EXA:-
+
<6,?5,{3,5}=dl,2:S,5:N,1:/Cl, at 3,\,!,NH,!,/NH!,!!,N,!,NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chromafenozide;MW:394.515;EXA:-
+
<30,?6,3=?6,5:O,{7,9,11}=dl,7:/_, at 8,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Clomeprop;MW:324.2;EXA:-
+
<30,Ph,{4,6}:/Cl,5:/_, at 3,\,O,!?!,//O,!,NH,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chloridazon;MW:221.6;EXA:-
+
<30,?6,{3,4}:N,{2,6}=dl,5://O,1:/NH2,6:/Cl,4:/Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Chloroxuron;MW:290.745;EXA:-
+
<30,Ph,6:/Cl, at 3,\,O,!,Ph, at -3,\,NH,!,//O,!,N,?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyazofamid;MW:324.783;EXA:-
+
<18,?5,{2,5}=dl,{2,4}:N,1:/Cl,3:/CN, at 4,\,SOO,!,N,?!, at 5,\,Ph,-3:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Diuron;MW:233.1;EXA:-
+
<30,Ph,{1,6}:/Cl, at 3,\,NH,!,//O,!,N,?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyflufenamid;MW:412.36;EXA:-
+
<30,Ph,4^20:/CF3,{1,2}:/F, at 3,\,!,NH,!,//O,!2,Ph, at -10,\\,N,!,<-12,O,!2,?3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Diflubenzuron;MW:310.7;EXA:-
+
<30,Ph,{2,4}:/F, at 3,\,//O,!,NH,!,//O,!,NH,!,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Cyprodinil;MW:225.295;EXA:-
+
<30,Ph,{2,4}:N,5:/_,1:/?3, at 3,\,NH,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Simeconazole;MW:293.417;EXA:-
+
<36,?5,{1,3,5}:N,{1,4}=dl, at 3,30,!,/OH^30,!2,Si,??!, at 7,-30,Ph,-3:/F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethirimol;MW:209.29;EXA:-
+
<30,?6,{3,5}=dl,1://O,2:NH,3:/N?!,4:N,5:/_,6:/??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethomorph;MW:387.86;EXA:-
+
<30,?6,1:O,4:N, at 4,\,//O,!,!!`1,!,|,Ph,{4,5}:/O!,||, at 9,\,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Silafluofen;MW:408.588;EXA:-
+
<30,Ph, at 5,\,O,!,Ph,-1:/F, at 10,\,!3,Si,??,!,Ph,-3:/O!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Di-allate;MW:270.212;EXA:-
+
<-30,!?!,N,!,//O,!,S,!2,!!,!,Cl,3:/?!,7:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Daimuron;MW:268.4;EXA:-
+
<30,Ph, at 4,\,??,!,NH,!,//O,!,NH,!,Ph,-3:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Thiacloprid;MW:252.72;EXA:-
+
<30,Ph,1:N,6:/Cl, at 3,\,!,<-12,|,?5,1:N,3:S, at -4,\\,N,!,CN
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Thiabendazole;MW:201.247;EXA:-
+
<30,Ph,3=?5,8=dl,9:NH,7:N, at 8,\,|,?5,{1,4}=dl,3:S,5:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Thiamethoxam;MW:291.71;EXA:-
+
<30,?6,2:O,{4,6}:N,6:/_, at 5,\\,N,!,NO2, at 4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tebuthiuron;MW:228.3;EXA:-
+
<18,?5,{3,5}=dl,{4,5}:N,2:S,1:/??!, at 3,\,N,?!,//O,!,NH,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tebufenozide;MW:352.5;EXA:-
+
<30,Ph,6:/!, at 3,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Teflubenzuron;MW:381.1;EXA:-
+
<30,Ph,{2,4}:/F, at 3,\,//O,!,NH,!,//O,!,NH,!,|,Ph,{3,5}:/Cl,{4,6}:/F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Tridemorph;MW:297.5;EXA:-
+
<30,?6,3:N,6:O,{1,5}:/_,3:/!12
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Triflumuron;MW:358.701;EXA:-
+
<30,Ph,4:/Cl, at 3,\,//O,!,NH,!,//O,!,NH,!,|,Ph, at 5,\,O,!,CF3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Naproanilide;MW:291.35;EXA:-
+
<30,Ph,4=Ph, at 8,\,O,!?!,//O,!,NH,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Novaluron;MW:492.706;EXA:-
+
<30,Ph,{2,4}:/F, at 3,\,//O,!,NH,!,//O,!,NH,!,
Ph,-4:/Cl, at -3,\,O,!,/F^-35,/F^35,!,/F,!,O,!,CF3
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pyraclostrobin;MW:387.817;EXA:-
+
<30,Ph, at 3,\,!,O,!,<12,|,?5,{2,5}=dl,{4,5}:N,
@4,12,Ph,-3:/Cl,||, at 2,\,N,/O!,!,COO!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pirimicarb;MW:238.291;EXA:-
+
<30,Ph,{1,5}:N,{2,3}:/_,6:/N?!, at 4,\,O,!,//O,!,N,?!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenoxycarb;MW:301.35;EXA:-
+
<30,Ph, at 5,\,O,!,Ph, at -3,\,O,!3,NH,!,//O,!,O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenobucarb;MW:207.3;EXA:-
+
<30,Ph,5:/?!2, at 4,\,O,!,//O,!,NH!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Ferimzone;MW:254.337;EXA:-
+
<30,Ph,4:/_, at 3,\,/_,!!,N,!,NH,!,|,Ph,{2,6}:N,{3,5}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenamidone;MW:311.403;EXA:-
+
<18,?5,4=dl,{3,5}:N,2://O, at 3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48:/*Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fenpyroximate;MW:421.49;EXA:-
+
<-6,?5,{3,5}=db,{1,2}:N,{2,5}:/_, at 3,-15,O,!,Ph,
@4,\,!!,N,!,O,!2,|,Ph, at 4,\,//O,-60,O,!4
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Phenmedipham;MW:300.32;EXA:-
+
<30,Ph,5:/_, at 3,\,NH,!,//O,!,O,!,Ph, at -4,\,NH,!,//O,!,O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Butafenacil;MW:474.817;EXA:-
+
<30,?6,6=dl,{3,5}:N,{2,4}://O,5:/_,6:/CF3,
@3,\,Ph,-3:/Cl, at -2,\,//O,!,O,!,??,!,//O,!,O,!2,!!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Flufenacet;MW:363.331;EXA:-
+
<6,?5,{2,5}=dl,{1,2}:N,4:S,5:/CF3, at 3,\,O,!,-60,//O,!,N,/?!,!,|,Ph,4:/F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Flufenoxuron;MW:488.77;EXA:-
+
<30,Ph,{2,4}:/F, at 3,\,//O,!,NH,!,//O,!,NH,!,Ph,-1:/F, at -3,\,O,!,|,Ph,4:/CF3,6:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Fluridone;MW:329.3;EXA:-
+
<30,?6,{3,6}=dl,2:N,2:/_,5://O, at 4,\,Ph,-4:/CF3,6:/Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Propaquizafop;MW:443.884;EXA:-
+
<90,Ph,3=?6,{8,10}=dl,{7,10}:N,1:/Cl,
@8,\,O,!,|,Ph, at 4,\,O,|,!2,//O,!,O,!,-60,!,O,-60,N,-60~dr,!,{2,9}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Hexaflumuron;MW:461.14;EXA:-
+
<30,Ph,{2,4}:/F, at 3,\,//O,!,NH,!,//O,!,NH,!,
|,Ph,{3,5}:/Cl, at 4,\,O,!,/F^-35,/F^35,!,/F,!,F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Hexathiazox;MW:352.877;EXA:-
+
<30,?6, at 3,\,NH,!,//O,!,<-24,|,?5,1:N,3:S,2://O,5:/_, at 4,\,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pencycuron;MW:328.84;EXA:-
+
<30,Ph,6:/Cl, at 3,\,!,N,/?5,!,//O,!,NH,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Bendiocarb;MW:223.228;EXA:-
+
<30,Ph,5=?5,{7,9}:O,8:??, at 4,\,O,!,//O,!,NH!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Pentoxazone;MW:353.774;EXA:-
+
<66,?5,5://?!,1:O,3:N,{2,4}://O, at 3,\,|,Ph,4:/Cl,6:/F, at 3,\,O,!,?5
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Boscalid;MW:343.21;EXA:-
+
<30,Ph,5:N,4:/Cl, at 3,\,//O,!,NH,!,Ph, at -1,\,Ph,-3:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:-
+
Ph,3=?5,9=dl,7:S,9:N, at 8,\,N,?!,//O,!,NH,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:-
+
<30,Ph,2:/_,1:/O!, at 3,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Monolinuron;MW:214.6;EXA:-
+
<30,Ph,6:/Cl, at 3,\,NH,!,//O,!,N,?!,O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Lactofen;MW:461.78;EXA:-
+
<30,Ph,4:/Cl,6:/CF3, at 3,\,O,!,Ph,-3:/NO2, at -4,\,//O,!,O,!?!,//O,!,O,!2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Linuron;MW:249.1;EXA:-
+
<30,Ph,{1,6}:/Cl, at 3,\,NH,!,//O,!,N,?!,O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:pesticide;EN:Lufenuron;MW:511.15;EXA:-
+
<30,Ph,{2,4}:/F,
@3,\,//O,!,NH,!,//O,!,NH,!,Ph,{-1,-4}:/Cl, at -3,\,O,!,/F^35,/F^-35,!,/F,!,CF3
-+------------------------------------------------------------------------------
++
%******************************************************************************
Cat:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,//O,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{1,3}=dl,2:N,5:S
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:-
+
<30,Ph,{1,3}:/_,2:N,{4,6}:/Cl,5:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,6}:N
-+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:1
+
+%------------------------------------------------------------------------------
+Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:-
++
?5,3=?5,6=dl,2:S,{4,6}:N, at 7,\,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
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:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,6:N
-+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1
+
+%------------------------------------------------------------------------------
+Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:-
++
<30,Ph,{3,(2,7)}=?6,9=dl,6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_,
@1,\,|,?6,{1,4}:N,4:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Trimethoprim;MW:290.323;EXA:-
+
<30,Ph,{1,5}:N,{2,6}:/NH2, at 3,\,!,|,Ph,{3,4,5}:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:-
+
<30,Ph,{3,(2,7)}=?6,9=dl,7:N,11:O,
6:/F,9:/COOH,10://O,13:/_, at 1,\,|,?6,{1,4}:N,4:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:-
+
<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,1:N,4:NH
-+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:1
+
+%------------------------------------------------------------------------------
+Cat:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:-
++
<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,{1,4}:N,4:/!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:-
+
<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,
@1,\,|,?6, at 2,-200`1.1,&5,{1,4}:N,4:*/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:-
+
<30,Ph,{1,5}:N,{2,6}:/NH2, at 3,\,!,|,Ph,2:/_,{4,5}:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:-
+
<30,Ph,-4=?6,9=dl,7:N,{2,5,6}:/F,7:/?3,9:/COOH,10://O,
@1,\,|,?6,1:N,{3,5}:*/_,4:NH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:-
+
<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O, at 1,\,?6,-6:N,-3:NH, at 7,\,Ph,-3:/F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:-
+
<30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O, at 1,\,|,?6,{1,4}:N,4:/_,
||, at 7,\,Ph,-3:/F
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,3:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:-
+
<30,Ph,6:/Cl, at 3,\,Ph,{-2,-4}:N,-1:/!,{-3,-5}:/NH2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:-
+
<30,Ph,-4=?5,9=dl,7:NH,9:N,1:/O!3, at 8,\,NH,!,COOH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:-
+
<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:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,//O,!,Ph
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Ethopabate;MW:237.255;EXA:-
+
<30,Ph,1:/NHCO!,3:/O!2,4:/COO!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/O!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfaquinoxaline;MW:300.337;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,3=Ph,{2,5}:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:-
+
<30,Ph,3=?6,9=dl,{5,10}:N,6:/_,7://O,8:/COOH,10:/!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Flubendazole;MW:313.288;EXA:-
+
<30,Ph,-4=?5,9=dl,7:NH,9:N, at 1,\,O,!,Ph, at 8,\,NH,!,COO!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Flumequine;MW:261.225;EXA:-
+
<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:-
+
<30,Ph, at 1,\,NH,!,//O,!, at 4,\,SOO,!,NH,!,|,Ph,4:/NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Xylazine;MW:220.334;EXA:-
+
<30,?6,3=dl,2:S,4:N, at 3,\,NH,!,|,Ph,{2,6}:/_
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Famphur;MW:325.3;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,Ph, at -3,\,SOO,!,N!,!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Lincomycin;MW:406.54;EXA:-
+
<6,?5,5:N,5:*/_,2:*/!2,
@3,\*,//O,!,NH,!,!~wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!, at 8,-30,/_,60,OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:-
+
<18,?5,{2,5}=dl,2:N,4:S,3:/NHCO!,5:/NO2
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Chlorsulron;MW:357.77;EXA:-
+
<30,Ph,6:/NH2, at 1,\,SOO,!,NH2, at 3,\,SOO,!,NH2, at 4,\,/Cl,60~dl,/Cl,!,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Florfenicol;MW:358.21;EXA:-
+
<30,Ph, at 1,\,SOO,!, at 4,\,/OH,!,/!F,!,NH,!,//O,!,/Cl,!,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Thiamphenicol;MW:355;EXA:-
+
<30,Ph, at 1,\,SOO,!, at 4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:-
+
<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!), at 4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:-
+
<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph, at 4,\,??,!,|,Ph,{3,5}:/Cl
-+------------------------------------------------------------------------------
++
%******************************************************************************
Cat:biological;EN:Okadaic acid;MW:805.00;EXA:2
+
@@ -2259,7 +2805,8 @@
?6, at -4,?6, at 6,\,!,/*_^-40,*/OH^20,!,//O,!1,OH,
3=wb,11=dl,15=dr,17=wf,19=wf,38=wb,{5,7,16,24,25,33,42}:O,
32:*/H^60,10:/_,{12,31,37'}:*/_,27://_,28:/OH,{3,29}:/*OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2
+
<-30,#1,!12,{1,3,12}=zf,7=wf,60,60,Ph, at -3,\,O,!,Ph, at -4,\,O,!,Ph, at -3,\,&1,
@@ -2269,7 +2816,8 @@
@10,*\^-60,60,//O,!,NH2, at 13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
@23,\,O,!~zf,|,?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,
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Maitotoxin;MW:3425.86;EXA:2
+
<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6, at -3,\,!3,?6,{-4,-3,-3,-3}=?6, at -3,\,?6,-3=?6,
@@ -2287,4 +2835,5 @@
@6,\,O,30,SO3Na,
@$36,-45~zf,O,30,SO3Na,
@$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,9 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% MCF file for mcf_manual.tex by Akira.Yamaji 2022.07.18
+% MCF file for mcf_manual.tex by Akira.Yamaji 2022.08.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph; %% it must be version 4.86
+input mcf2graph; %% it must be version 4.87
% ** use library file 'mcf_library.mcf'
-message "mcf_man_soc 2022.07.18"; message "";
+message "mcf_man_soc 2022.08.22"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2022.07.18
+% Molecular Coding Format manual by Akira Yamaji 2022.08.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%\usepackage{graphicx}
@@ -1503,7 +1503,7 @@
tag3:="mw"; % calculated molecular weight >
tag4:="fm"; % calculated molecular formula >
outputformat:="png"; hppp:=vppp:=0.1; > PNG output
-outputtemplate:="%j-%3c.png"; >
+outputtemplate:="c%3c-%{EN_}.png"; >
%-------------------------------------------------------------------------
beginfigm("EN:Ampicillin","MW:349.405") > information
MC(<45,?4,-3=?5,2:N,7:S, > immediately compile
@@ -1534,13 +1534,13 @@
endfigm >
%------------------------------------------------------------------------------
beginfigm("t:n","v+:4") > v+:4 = select No.4
- if mc_check(mc)=0: MC(scantokens(mc)) fi > keep file open
+ if mc_check(mc)=0: MC(scantokens(mc)) fi > keep file open
endfigm >
%------------------------------------------------------------------------------
forever:
%%%%%%%%%% beginfigm("f:mcf_library","v+:*") > select all
beginfigm("f:mcf_library","t:EXA","v+:1") > 'v+:1'= select EXA=1
- if f_EOF=0: if mc_check(mc)=0: MC(scantokens(mc)) fi fi > keep file open
+ if f_EOF=0: if mc_check(mc)=0: MC(scantokens(mc)) fi fi > keep file open
endfigm >
exitif f_EOF=1; > exit if file end
endfor
@@ -1553,58 +1553,61 @@
\subsection{Molecular library file}
\begin{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular library file mcf_library.mcf by Akira Yamaji 2022.03.13
+% molecular library file mcf_library.mcf by Akira Yamaji 2022.08.21
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
-% first character of line "+" begin MCF
-% first string of line "+-" end MCF
-% Cat = Category
+% first character of line "+" start,stop MCF
+% Cat = Category,EN = Name,MW = Molecular weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-Cat:biological;EN:Adenine;MW:135.13
+%==============================================================================
+% molecular data for mcf_example.tex EXA:1[155] EXA:2[7]
+%==============================================================================
+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
-+------------------------------------------------------------------------------
-Cat:biological;EN:Guanine;MW:151.13
+
+%------------------------------------------------------------------------------
+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
-+------------------------------------------------------------------------------
-Cat:biological;EN:Cytosine;MW:111.10
+
+%------------------------------------------------------------------------------
+Cat:biological;EN:Cytosine;MW:111.10;EXA:1
++
<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2
-+------------------------------------------------------------------------------
-Cat:biological;EN:Thymine;MW:126.11
+
+%------------------------------------------------------------------------------
+Cat:biological;EN:Thymine;MW:126.11;EXA:1
++
<30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_
-+------------------------------------------------------------------------------
-Cat:biological;EN:Uracil;MW:112.09
+
+%------------------------------------------------------------------------------
+Cat:biological;EN:Uracil;MW:112.09;EXA:1
++
<30,?6,6=dl,{3,5}://O,{2,4}:NH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Geraniol;MW:154.25
+
-<30,!8,OH,{2,6}=dr,{2,6}:/_
-+------------------------------------------------------------------------------
-Cat:biological;EN:Limonene;MW:136.24
+%== Amino acid ================================================================
+Cat:biological;EN:Glycine;MW:75.07;EXA:-
+
-<30,?6,2=dl,2:/_, at 5,*\,/_,!!
-+------------------------------------------------------------------------------
-Cat:biological;EN:l-Menthol;MW:156.27
+<30,NH2,!2,COOH
+
-<30,?6,2:/*?!,5:*/_,3:*/OH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Vanillin;MW:152.15
+%------------------------------------------------------------------------------
+Cat:biological;EN:Glycine;MW:75.07;EXA:-
+
-<30,Ph,2:/OH,3:/O!,5:/CHO
-+------------------------------------------------------------------------------
-Cat:biological;EN:Allicin;MW:162.28
+<30,NH2,!2,COOH
+
-<-30,!!,!2,SO,!,S,!2,!!
-+------------------------------------------------------------------------------
-Cat:biological;EN:Stearic acid;MW:284.48
+%------------------------------------------------------------------------------
+Cat:biological;EN:L-Alanine;MW:89.10;EXA:-
+
-<30,!17,COOH
-+------------------------------------------------------------------------------
+<30,NH2,!~wb,?!,COOH
++
+%------------------------------------------------------------------------------
+Cat:biological;EN:L-Valine;MW:117.15;EXA:-
++
+<30,NH2,!~wb,/?!,!,COOH
++
+%------------------------------------------------------------------------------
\end{verbatim}
%------------------------------------------------------------------------------
\noindent%
@@ -1646,25 +1649,30 @@
Cat:biological;EN:Atoropin;MW:289.375;EXA:1
+
<30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1, at 6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Luteolin;MW:286.24;EXA:-
+
<30,Ph,3=?6,9=dl,10:O,7://O, at 9,\,Ph,{2,6,14,15}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Lycorine;MW:287.315;EXA:1
+
<30,Ph,{-4,-2}=?6,{6,(9,12)}=?5,13=dl,8:N,{15,17}:O,
{9'^180,10^60}:*/H,{13,14'}:*/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Morphine;MW:285.343;EXA:1
+
<30,Ph,{2,-4}=?6,(1,12)=?5[2],-1:O,-1=zb,
@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:Piperine;MW:285.343;EXA:1
+
<30,Ph,-1=?5,{-1,-3}:O, at 4,\,!!,!,!!,!,//O,!,?6,-6:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
\end{verbatim}
%------------------------------------------------------------------------------
\noindent%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2022-08-21 23:49:18 UTC (rev 64163)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2022-08-22 20:44:15 UTC (rev 64164)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.07.18
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.08.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mp must be version 4.86
+% ** mcf2graph.mp must be version 4.87
% ** use mcf_library.mcf
\documentclass{article}
%------------------------------------------------------------------------------
More information about the tex-live-commits
mailing list.