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authorKarl Berry <karl@freefriends.org>2022-01-02 21:04:23 +0000
committerKarl Berry <karl@freefriends.org>2022-01-02 21:04:23 +0000
commit57fb108fe77cef95592055cce39191981850d82e (patch)
treee116eb6ba5e9c696415e0d7a5c253f6e7be1c59f /Master/texmf-dist
parentc223d864b37c40c9e2ea5a487c0a112dd8f52ad6 (diff)
mcf2graph (2jan22)
git-svn-id: svn://tug.org/texlive/trunk@61468 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist')
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG9
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/README4
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf382
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf6
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdfbin312162 -> 313350 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf25
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdfbin383173 -> 384512 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex31
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdfbin183634 -> 185017 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex38
-rw-r--r--Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf74
11 files changed, 304 insertions, 265 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
index ef4458a67ee..ce3badf9180 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
@@ -1,6 +1,13 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2022-12-20
+ Changelog of mcf2graph software package by Akira Yamaji 2022-01-02
*******************************************************************************
+[ver. 4.77 / 2022-01-02]
+ -change syntax of add group
+ {a'}:*/_ : {a}:/*_
+ {a'}:/*_ : {a}:*/_
+ -update mcf_data_base.mcf
+ -update MCF manual,example
+
[ver. 4.76 / 2022-12-20]
-change syntax of bond type
{a<}=dl => {a'}=dr
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README
index d33c4cf90f0..556778b61fe 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/README
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/README
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.76 2021-12-20
+ version : 4.77 2022-01-02
E-mail : mcf2graph@gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -60,6 +60,8 @@
(15) >mpost -s labeloffset=2 FILENAME => atomfont="uhvr8r"
4. License
+ mcf2graph ver 4.77 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, including without limitation the rights
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
index bdc74d444bd..40dfc81af3e 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.12.20
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2022.01.02
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
@@ -42,7 +42,7 @@ Cat:biological;EN:Glycine;MW:75.07;EXA:-
+------------------------------------------------------------------------------
Cat:biological;EN:L-Alanine;MW:89.10;EXA:-
+
-<30,NH2,!~wb,/_,!,COOH
+<30,NH2,!~wb,?!,COOH
+------------------------------------------------------------------------------
Cat:biological;EN:L-Valine;MW:117.15;EXA:-
+
@@ -82,7 +82,7 @@ Cat:biological;EN:L-Tyrosine;MW:181.19;EXA:-
+------------------------------------------------------------------------------
Cat:biological;EN:L-Triptophan;MW:204.21;EXA:-
+
-<30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH
+<30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,{2',5}=dl,2=Ph,4:NH
+------------------------------------------------------------------------------
Cat:biological;EN:L-Proline;MW:115.13;EXA:-
+
@@ -140,7 +140,7 @@ Cat:biological;EN:Citrate;MW:192.12;EXA:-
+------------------------------------------------------------------------------
Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:-
+
-<30,COOH,!2,!~dr,!,COOH,@-4`1,\,COOH
+<30,COOH,!2,!!,!,COOH,@-4`1,\,COOH
+------------------------------------------------------------------------------
Cat:biological;EN:Isocitrate;MW:192.12;EXA:-
+
@@ -160,7 +160,7 @@ Cat:biological;EN:Succinate;MW:118.09;EXA:-
+------------------------------------------------------------------------------
Cat:biological;EN:Fumarate;MW:116.07;EXA:-
+
-<30,COOH,!,!~dr,!,COOH
+<30,COOH,!,!!,!,COOH
+------------------------------------------------------------------------------
Cat:biological;EN:L-Malate;MW:132.07;EXA:-
+
@@ -181,7 +181,7 @@ Cat:biological;EN:Glucose 2;MW:180.16;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:D-Glucose;MW:180.16;EXA:1
+
-hexose_hp,{1^$-90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
+hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:Fructose 1;MW:180.16;EXA:1
+
@@ -189,73 +189,73 @@ Cat:biological;EN:Fructose 1;MW:180.16;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Fructose 2;MW:180.16;EXA:1
+
-<-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,2:/*OH,3:*/OH,4:/*!OH
+<-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,{2',3}:*/OH,4:/*!OH
+------------------------------------------------------------------------------
Cat:biological;EN:D-Fluctose;MW:180.16;EXA:1
+
-Pyranose_hp,1^$-90:/OH,{2^$-90,3^$90}:/OH`-.45,{1^$90,4^$-90}:/!OH`-.45
+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,{1^$90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
+hexose_hp,#.5,{1^$90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:D-Mannose;MW:180.16;EXA:1
+
-hexose_hp,{1^$-90,2^$90,3^$90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
+hexose_hp,#.5,{1^$-90,2^$90,3^$90,4^$-90}:/OH,6^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:L-Fucose;MW:164.16;EXA:1
+
-hexose_hp,{1^$-90,,2^$-90,3^$90,4^$90}:/OH`-.5,6^$-90:/_`.5
+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,{2^$-90,3^$-90,4^$90}:/OH`-.45,1^$90:/!OH`-.45
+Pyranose_hp,#.5,{2^$-90,3^$-90,4^$90}:/OH,1^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:D-Deoxyribose;MW:134.13;EXA:1
+
-Pyranose_hp,{2^$-90,4^$90}:/OH`-.45,1^$90:/!OH`-.45
+Pyranose_hp,#.5,{2^$-90,4^$90}:/OH,1^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:D-Glucosamine;MW:179.17;EXA:1
+
-hexose_hp,{1^$-90,2^$90,4^$-90}:/OH`-.5,3^$-90:/NH2,6^$90:/!OH`-.5
+hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90:/NH2,6^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1
+
-hexose_hp,{1^$-90,2^$90,4^$-90}:/OH`-.5,3^$-90>lr:/NHCO!,6^$90:/!OH`-.5
+hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90>lr:/NHCO!,6^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:Glucuronic acid;MW:194.14;EXA:1
+
-hexose_hp,{1^$-90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/COOH`-.5
+hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/COOH
+------------------------------------------------------------------------------
Cat:biological;EN:Maltose;MW:342.3;EXA:1
+
-hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@4,$-50~arc_lb`1,O,$50~arc_br`1,<$0,
- |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
+ |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:Sucrose;MW:342.3;EXA:1
+
-hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@4,$-50~arc_lb`1,O,$50~arc_br`1,<$0,
|,#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##,
- {2^$-90,3^$90}:/OH`-.45,{1^$90,4^$-90}:/!OH`-.45
+ #.5,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:Lactose;MW:342.3;EXA:1
+
-hexose_hp,{1^$90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+hexose_hp,#.5,{1^$90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@4,$0~arc_ltr,O,$0~arc_lbr,
- |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+ |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:Cellobiose;MW:342.3;EXA:1
+
-hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
@4,$0~arc_lbr,O,$0~arc_ltr,
- |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
+ |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH
+------------------------------------------------------------------------------
Cat:biological;EN:Trehalose;MW:342.3;EXA:1
+
-hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
- @4,@(1,0),|,hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
+ @4,@(1,0),|,hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##,
||,@4,$-37~arc_lb`3.25,O,&10~arc_br
+------------------------------------------------------------------------------
%==============================================================================
@@ -348,13 +348,12 @@ Cat:biological;EN:Thiamine;MW:300.81;EXA:1
Cat:biological;EN:Gibberellin A3;MW:346.379;EXA:1
+
<18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb,
- @5,40~zf`1,O,50,//O^180,&14~zb,
- 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60
+ @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}:*/_^60,10:/*H^180,{11,-1}:/*H^-60,9:*/H^60,@-1,17,/*_,!4,?!
+ 1:*/OH,{4,12}:*/_^60,{9'^60,10^180,11^-60,-1^-60}:/*H,@-1,17,/*_,!4,?!
+------------------------------------------------------------------------------
Cat:biological;EN:Riboflavin;MW:376.37;EXA:1
+
@@ -371,7 +370,7 @@ Cat:biological;EN:Glutathione;MW:307.33;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Trenbolone;MW:270.37;EXA:1
+
-<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60
+<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
+
@@ -403,7 +402,7 @@ Cat:biological;EN:Flavonol;MW:238.24;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Cianidanol;MW:290.27;EXA:1
+
-<30,Ph,3=?6,@8,*\,Ph,7:O,{1,5,13,14}:/OH,9:/*OH
+<30,Ph,3=?6,@8,*\,Ph,7:O,{1,5,9~zf,13,14}:/OH
+------------------------------------------------------------------------------
Cat:biological;EN:Quercetin;MW:302.24;EXA:1
+
@@ -413,7 +412,7 @@ Cat:biological;EN:Quercetin;MW:302.24;EXA:1
Cat:biological;EN:Limonin;MW:470.518;EXA:1
+
<30,?6,{-3,-4}=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,{13,15,17,20}:O,
- {3,12,21}://O,{4~wf^60,8~zf^60}:/_,18:??,{1^60,5^180,16^60}:/*H,
+ {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
@@ -432,7 +431,7 @@ Cat:biological;EN:Acronycine;MW:321.376;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Piperine;MW:285.343;EXA:1
+
-<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N
+<30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,//O,!,?6,-6:N
+------------------------------------------------------------------------------
Cat:biological;EN:Febrifugine;MW:301.34;EXA:1
+
@@ -446,11 +445,11 @@ Cat:biological;EN:Hypericin;MW:504.44;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Camphor;MW:152.23;EXA:1
+
-#1,15,-30,90,90,30,##,&1,@2,0~si_`1.6,&5,{-1^45,-1^-65}:/_,4://O,5:/_^-45
+#1,15,-30,90,90,30,##,&1,@2,0~si_`1.6,&5,{-1^45,-1^-65,5^-45}:/_,4://O
+------------------------------------------------------------------------------
Cat:biological;EN:Sparteine;MW:234.3803;EXA:1
+
-<30,?6,3=?6,9=wf,10=wb,@8,#1,60,60,N,60,##,&10,-3=?6,3:N,4^60:*/H,11^-60:/*H
+<30,?6,3=?6,9=wf,10=wb,@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
+
@@ -459,8 +458,8 @@ Cat:biological;EN:Mitomycine C;MW:334.332;EXA:1
+------------------------------------------------------------------------------
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~wf^-60,12~zf^60}:/H
+<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
+
@@ -476,29 +475,29 @@ Cat:biological;EN:Baicalein;MW:270.24;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Reserpine;MW:608.688;EXA:1
+
-<54,Ph,-4=?5,{-2,-4,-3}=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H,
- @20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr
+<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!,@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!,@1,*\,/_,!!
+------------------------------------------------------------------------------
Cat:biological;EN:Pyrethrin I;MW:328.452;EXA:1
+
-<30,?3,{3^35~wf,3^-35~zf}:/_,@1,*\,!!,?!,
+<30,?3,{3^35,3'^-35}:*/_,@1,*\,!!,?!,
@2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl
+------------------------------------------------------------------------------
Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1
+
-<30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2
+<30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!?,!2,@4,\,//O,!,O,!2
+------------------------------------------------------------------------------
Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1
+
?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O,
@1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
- @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr
+ @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/OCO!
+------------------------------------------------------------------------------
Cat:biological;EN:Mevastatin;MW:390.52;EXA:1
+
@@ -517,11 +516,11 @@ Cat:biological;EN:Morphine;MW:285.343;EXA:1
Cat:biological;EN:Quinine;MW:324.424;EXA:1
+
<30,Ph,3=Ph,7:N,6:/O!,
- @10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb
+ @10,\,*/OH,/*H^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb
+------------------------------------------------------------------------------
Cat:biological;EN:Atoropin;MW:289.375;EXA:1
+
-<30,O,!,//O,!,!,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv
+<30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv
+------------------------------------------------------------------------------
Cat:biological;EN:Colchicine;MW:399.443;EXA:1
+
@@ -530,16 +529,16 @@ Cat:biological;EN:Colchicine;MW:399.443;EXA:1
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:/*H^180,10:*/H^60,13:*/OH,14:/*OH
+ {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,@4,-24,/NH2,!,COOH
+<18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:illudin S;MW:264.3;EXA:1
+Cat:biological;EN:Illudin S;MW:264.3;EXA:1
+
<30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_,
- {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35
+ {1^35,8^35}:*/_,{1'^-35,9}:*/OH,8:/*!OH^-35
+------------------------------------------------------------------------------
Cat:biological;EN:Muscarine;MW:174.26;EXA:1
+
@@ -558,7 +557,7 @@ Cat:biological;EN:Tetrodotoxine;MW:319.27;EXA:1
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
+ 2:/O!,{8,11}://O,{15^-54,16^54}:*/H
+------------------------------------------------------------------------------
%==============================================================================
Cat:synthetic;EN:Benzene;MW:78.11;EXA:-
@@ -680,7 +679,7 @@ Cat:antibiotics;EN:Ampicillin;MW:349.405;EXA:1
Cat:antibiotics;EN:benzyl-Penicillin;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,!,!,Ph
+ @4,*\^15,NH,!,//O,!2,Ph
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1
+
@@ -695,18 +694,18 @@ Cat:antibiotics;EN:Nafcillin;MW:414.4748;EXA:1
Cat:antibiotics;EN:Oxacillin;MW:401.4363;EXA:1
+
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,\^-24,Ph
+ @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,-24,Ph
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Cloxacillin;MW:435.8813;EXA:1
+
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,\^-24,Ph,-5:/Cl
+ @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,-24,Ph,-5:/Cl
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Dicloxacillin;MW:470.3264;EXA:1
+
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
@4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,
- @-1,\^-24,Ph,{-1,-5}:/Cl
+ @-1,-24,Ph,{-1,-5}:/Cl
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Cefalexin;MW:347.3889;EXA:1
+
@@ -745,54 +744,54 @@ Cat:antibiotics;EN:Cefuroxime;MW:424.3852;EXA:1
Cat:antibiotics;EN:Apramycin;MW:539.58;EXA:1
+
<30,?6,-4=?6,{2,10}:O,@1,\*,O,60~zb,?6,@9,\*,O,-60~zb,?6,-5:O,
- {7,13,-2}:*/OH,{14,-1}:/*OH,{15,17}:*/NH2,{6,-3}:/*NH2,8:*/NH!>vt,
- -4:*/!OH,3:/*H^-60`.75,4:*/H^60`.75
+ {7,13,14',-1',-2}:*/OH,{6',15,17,-3'}:*/NH2,8:*/NH!^-20,
+ -4:*/!OH,{3'^-60,4^60}:*/H
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Gentamycin;MW:477.596;EXA:1
+
-<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4}:*/NH2,20:/*NH2,6:*/OH,
+<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4,20'}:*/NH2,6:*/OH,
11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!)
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Kanamycin;MW:484.499;EXA:1
+
<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O,
- {2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2
+ {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:*/OH,6:/*OH,5:*/NH2,
+<30,?6,3:O,2:/*!NH2,{1,6'}:*/OH,5:*/NH2,
@4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15,
@-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt,
- @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2:*/OH,-3:/*OH,-4:/*!NH2>60
+ @-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,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6,
- @5,\^-48,!!,O,{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
+ @5,-48,!!,O,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!,
@17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2
+------------------------------------------------------------------------------
Cat:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1
+
<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6,
- {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
+ {10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!,
@17,*\^-18,NH,!,//NH,!,NH2,@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,{1,8^-60}:*/OH,5:/*OH,
+<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,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O,
- {2,4,12}:*/NH2,20:/*NH2,6:*/OH,{11,13,18}:/*OH,10:*/!OH,17:*/!NH2
+ {2,4,12,20'}:*/NH2,{6',11,13,18}:/*OH,10:*/!OH,17:*/!NH2
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1
+
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
- {12,14}=dl,2:O,1:/*_,5:/*OH,3://O,10:/*_,6:/*O!>vt,
- @-6,\*,O,!~wb,?6`.7,-5:O,-3:/*N?!`-.5,-4:*/_`-.5,
- @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!`-.5,-1:/*OH`-.5,-4:*/_`.5,-3:/*OH`-.5,
+ {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?!,-4:*/_,{-1,-3}:/*OH,##,
@8,\*,!,!!,O
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1
@@ -801,50 +800,50 @@ Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1
@5,#1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7,
{-1,-3,-7}=dl,(-11,-10)=?6,@-2,?6,-6=wf,-1=zb,-5=dl,
{-1,-6}:O,-3:*/_,@-2,\,*/_,!2,
- 17:/_,19:/*_,@18,\,O,!,?6`.7,-1:O,-2:*/_`.5,-4:*/O!`-.5,
- @-3,\,O,60,?6`.7,-5:O,-4:*/_`.5,-3:/*NH!`-.5,-2:*/O!`-.5
+ 17:/_,19:/*_,@18,\,O,!,?6`.7,-1:O,#.5,-2:*/_,-4:*/O!,##,
+ @-3,\,O,60,?6`.7,-5:O,#.5,-4:*/_,-3:/*NH!,-2:*/O!
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:1
+
<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##,
5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl,
- {-1^35}:*/H,{-2^-60}:/*H,-2=?5,2:O,{3^25,7^-25}://O,1:/!,
- @-2,\~zf,O,66,?6`.7,-1:O,-2:/_`.5,{-3,-4,-5}:/O!`-.5,8~wf:/Me`.5,5^-65~wf:/H,
- @9,\~zf,O,!,|,?6`.7,2:O,3:/_`.5,-3:/N?!`-.5
+ {-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,-3:/*N?!`-.5,-4:*/_`.5,
- @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!`-.5,-1:/*OH`-.5,-4:*/_`.5,
- @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH`-.5,{-2^-35,-4}:/*_`.5,
+ @-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,
- 60,60,-60,60,-60,60,-60,60,60,-60,&1,(12,13)=?6,##,
+ 60,60,-60,60,-60,60,-60,60,60,-60,&1,##,(12,13)=?6,
{2,4,6,8,20}=dl,11=zb,23:O,-2:/*OH,-3:*/COOH,
18=?3,-1=wb,-2=wf,-1:O,22://O,24:*/_,{14^60,16}:*/OH,
- @10,*\,O,90,?6`.7,-3:*/OH`-.5,-5:/*OH`-.5,-4:/*NH2`-.5,-1:O,-2:/*_`.5
+ @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,##,
{12,14}=dl,2:O,1:/*!,5:/*OH,3://O,10:/*_,6:/*_,-6://O,-3:/_,
- @-1,*\,-60,O,0~wb,?6`.7,-5:O,-3:/*OH`-.5,-4:*/_`.5,{-1,-2}:/*O!`-.5,
- @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!`-.5,-1:/*OH`-.5,-4:*/_`.5,
- @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH`-.5,{-2^-35,-4}:/*_`.5,
+ @-1,*\,-60,O,0~wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,{-1,-2}:/*O!,##,
+ @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##,
+ @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,##,
@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,##,
{12,14}=dl,2:O,1:/*!,5:/*OH,{3,11}://O,{6,10}:/*_,14:/_,
- @-1,*\,-60,O,0~zb,?6`.7,-5:O,{-1,-2}:*/O!,-3:*/OH,-4:/*_,
- @7,\*,O,0,?6`.7,-5:O,-2:*/N?!,{-1,-3}:/*OH,-4:*/_,
- @8,\*,!2,?6`.7,-6:N,{-2,-4}:*/_
+ @-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:Chlortetracyclin;MW:478.88;EXA:1
+
@@ -870,7 +869,7 @@ Cat:antibiotics;EN:Tiamulin;MW:493.74;EXA:1
+
<-45.5,?8,-3=?5,@8,#.8,-210~zf,/_^60,45,56,##,&6~zb,
{3^-45,5,8}:*/_,@3,\*^30,!~dl,4:/*OH,11://O,7:*/H^60,
- @1,\^15,O,!,//O,!2,S,60,60,-60,N!2,60,-60
+ @1,15,O,!,//O,!2,S,60,60,-60,N!2,60,-60
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1
+
@@ -883,7 +882,7 @@ Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1
%==============================================================================
Cat:pesticide;EN:BHC;MW:290.83;EXA:1
+
-<30,?6,{1,3,4,6}:*/Cl,{2,5}:/*Cl
+<30,?6,{1,2',3,4,5',6}:*/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:1
+
@@ -899,11 +898,11 @@ Cat:pesticide;EN:pp-DDD;MW:320;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:pp-DDE;MW:318;EXA:-
+
-<30,Ph,6:/Cl,@3,\,/CCl2~dm,!,Ph,-3:/Cl
+<30,Ph,6:/Cl,@3,\,//CCl2,!,Ph,-3:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:EPN;MW:323.303;EXA:-
+
-<30,!2,O,!,P,//S,/Ph^170,!,O,!,|,Ph,4:/NO2
+<30,!2,O,!,P,//S,/Ph^170,!,O,!,Ph,-3:/NO2
+------------------------------------------------------------------------------
Cat:pesticide;EN:XMC;MW:179.2;EXA:-
+
@@ -911,8 +910,8 @@ Cat:pesticide;EN:XMC;MW:179.2;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:1
+
-<-30,?3,2^-35:*/_,2^35:/*_,
- @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph
+<-30,?3,{2^-35,2'^35}:*/_,
+ @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Azaconazole;MW:300.139;EXA:1
+
@@ -944,11 +943,11 @@ Cat:pesticide;EN:Isoprcarb;MW:193.246;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Isoprothiolane;MW:290.4;EXA:-
+
-<30,!,/_,!,O,!,//O,!,!,//O,!,O,!,?!,@5,\\,|,?5,{2,5}:S
+<30,!?!,O,!,//O,!2,//O,!,O,!?!,@5,\\,|,?5,{2,5}:S
+------------------------------------------------------------------------------
Cat:pesticide;EN:Iprobenfos;MW:288.34;EXA:-
+
-<30,!,/_,!,O,!,P,//O,/O!?!^170,!,S,!2,Ph
+<30,!?!,O,!,P,//O,/O!?!^170,!,S,!2,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Uninnazole-P;MW:291.779;EXA:-
+
@@ -960,7 +959,7 @@ Cat:pesticide;EN:Esprocarb;MW:265.4;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Ethalfluralin;MW:333.3;EXA:-
+
-<30,Ph,{1,3}:/NO2,5:/CF3,@2,\`1.1,/!,N,!2,/_,!~dr
+<30,Ph,{1,3}:/NO2,5:/CF3,@2,\`1.1,/!,N,!2,/_,!!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Ethion;MW:384.46;EXA:-
+
@@ -1001,7 +1000,7 @@ Cat:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cadusafos;MW:270.386;EXA:-
+
-<-30,!2,/_,!,S,!,P,//O,/O!2^160>rl,!,S,!,/_,!2
+<-30,!2,?!,S,!,P,//O,/O!2^160>rl,!,S,!?,!2
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cafenstrole;MW:350.4;EXA:-
+
@@ -1030,7 +1029,7 @@ Cat:pesticide;EN:Quitozene;MW:295.3;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:-
+
-<30,Ph,@3,\,/COO!,!~dr,N,!,O,!,@4,\,!,O,!,Ph,-1:/_
+<30,Ph,@3,\,/COO!,!!,N,!,O,!,@4,\,!,O,!,Ph,-1:/_
+------------------------------------------------------------------------------
Cat:pesticide;EN:Clomazone;MW:239.7;EXA:-
+
@@ -1054,11 +1053,11 @@ Cat:pesticide;EN:Chlorfenson;MW:303.153;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:-
+
-<30,!2,O,!,P,//O,/O!2^160>rl,!,O,!,!~dr,!,Cl,@6,\`1,|,Ph,{2,4}:/Cl
+<30,!2,O,!,P,//O,/O!2^160>rl,!,O,!,!!,!,Cl,@6,\`1,|,Ph,{2,4}:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorpropham;MW:213.7;EXA:-
+
-<30,Ph,6:/Cl,@4,\,NH,!,//O,!,O,!,/_,!
+<30,Ph,6:/Cl,@4,\,NH,!,//O,!,O,!?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Chlorbenside;MW:269.183;EXA:-
+
@@ -1087,8 +1086,7 @@ Cat:pesticide;EN:Probenazole;MW:223.25;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Penflufen;MW:317.41;EXA:-
+
-<30,Ph,@3,\,NH,!,//O,!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F,
- @4,\,/_,60,!,/_,!
+<30,Ph,@3,\,NH,!,//O,!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F,@4,\,/_,60,!?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:MCPA;MW:200.62;EXA:-
+
@@ -1105,7 +1103,7 @@ Cat:pesticide;EN:Imazasulfuron;MW:412.81;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Triaziflam;MW:333.4;EXA:-
+,
-<30,Ph,{2,6}:/_,@4,\,O,!2,/_,!,NH,!,Ph,{-1,-3,-5}:N,-2:/NH2,@-4,\,??,!,F
+<30,Ph,{2,6}:/_,@4,\,O,!2,?!,NH,!,Ph,{-1,-3,-5}:N,-2:/NH2,@-4,\,??,!,F
+------------------------------------------------------------------------------
Cat:pesticide;EN:Trichlopyr;MW:256.47;EXA:-
+,
@@ -1130,7 +1128,7 @@ Cat:pesticide;EN:Cyanophos;MW:243.22;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Diethofencarb;MW:267.3;EXA:-
+
-<30,Ph,@4,\,NH,!,//O,!,O,!,/_,!,{1,6}:/O!2
+<30,Ph,@4,\,NH,!,//O,!,O,!?!,{1,6}:/O!2
+------------------------------------------------------------------------------
Cat:pesticide;EN:Dichlofenthion;MW:315.2;EXA:-
+
@@ -1138,25 +1136,25 @@ Cat:pesticide;EN:Dichlofenthion;MW:315.2;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:-
+
-<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,@-4,\,O,!,/_,!,COO!
+<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,@-4,\,O,!?!,COO!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cyhalothrin;MW:449.86;EXA:-
+
-<-30,?3,2^-35:*/_,2^35:/*_,@1,\,!~dl,/CF3,!,Cl,
- @3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph
+<-30,?3,{2^-35,2'^35}:*/_,@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,@3,\,O,!,|,Ph,@-3,\,O,!,/_,!,//O,!,O,!4
+<30,Ph,1:/CN,4:/F,@3,\,O,!,|,Ph,@-3,\,O,!?!,//O,!,O,!4
+------------------------------------------------------------------------------
Cat:pesticide;EN:Diphenamid;MW:239.3;EXA:-
+
-<30,Ph,@3,\,!,Ph,@-5,\,//O,!,N,/_,!
+<30,Ph,@3,\,!,Ph,@-5,\,//O,!,N,?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cyfluthrin;MW:434.3;EXA:-
+
-<-30,?3,{2^-35~wf,2^35~zf}:/_,
- @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-3:/F,@-4,\,O,-60,Ph
+<-30,?3,{2^-35,2'^35}:*/_,
+ @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-3:/F,-4:/OPh>rl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Diflufenican;MW:394.29;EXA:-
+
@@ -1164,12 +1162,12 @@ Cat:pesticide;EN:Diflufenican;MW:394.29;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cyproconazole;MW:291.8;EXA:-
+
-<30,?3,@2,\,/_,!,/OH^30,-90,!,|,<-18,?5,{2,4}=dl,{1,3,5}:N,@$5,-30,Ph,-3:/Cl
+<30,?3,@2,\,?!,/OH^30,-90,!,|,<-18,?5,{2,4}=dl,{1,3,5}:N,@$5,-30,Ph,-3:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cypermethrin;MW:416.3;EXA:-
+
-<-30,?3,{2^-35~wf,2^35~zf}:/_,
- @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph
+<-30,?3,{2^-35,2'^35}:*/_,
+ @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Simazine;MW:201.7;EXA:-
+
@@ -1177,7 +1175,7 @@ Cat:pesticide;EN:Simazine;MW:201.7;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethametryn;MW:255.4;EXA:-
+
-<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!,/_,!,/_,!
+<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!?!,?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:-
+
@@ -1185,7 +1183,7 @@ Cat:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethenamid;MW:275.8;EXA:-
+
-<-6,?5,{3,5}=dl,2:S,{3,5}:/_,@4,\,N,!,//O,!2,Cl,@6,\,/_,!2,O,!
+<-6,?5,{3,5}=dl,2:S,{3,5}:/_,@4,\,N,!,//O,!2,Cl,@6,\,?!2,O,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethoate;MW:229.25;EXA:-
+
@@ -1219,7 +1217,7 @@ Cat:pesticide;EN:Thifluzamide;MW:528.08;EXA:-
Cat:pesticide;EN:Dieldrin;MW:380.895;EXA:-
+
<30,?6`1.2,3=?6,6=dl,9=?3,-1:O,@2,148~wf`1.4,&5~wb,
- @7,145~zf`1.3,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl
+ @7,*\^145`1.3,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Aldrin;MW:364.908;EXA:-
+
@@ -1232,7 +1230,7 @@ Cat:pesticide;EN:Tecnazene;MW:260.879;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:-
+
-<-30,!,O,!,P,//O,/O!^160,!,O,!,!~dr,!,Cl,@5,\`1,|,Ph,{2,4,5}:/Cl
+<-30,!,O,!,P,//O,/O!^160,!,O,!,!!,!,Cl,@5,\`1,|,Ph,{2,4,5}:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Tetraconazole;MW:372.14;EXA:-
+
@@ -1248,7 +1246,7 @@ Cat:pesticide;EN:Thenylchlor;MW:323.835;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Tebuconazole;MW:307.8;EXA:-
+
-<36,?5,{1,4}=dl,{1,3,5}:N,@3,\^30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH
+<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH
+------------------------------------------------------------------------------
Cat:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:-
+
@@ -1256,7 +1254,7 @@ Cat:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Tefluthrin;MW:418.736;EXA:-
+
-<-30,?3,{2^-35~wf,2^35~zf}:/_,@1,\,!~dl,/CF3,!,Cl,
+<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/CF3,!,Cl,
@3,\,//O,!,O,!2,|,Ph,{2,3,5,6}:/F,4:/_
+------------------------------------------------------------------------------
Cat:pesticide;EN:Terbutryn;MW:241.4;EXA:-
@@ -1277,7 +1275,7 @@ Cat:pesticide;EN:Triazophos;MW:313.31;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Triallate;MW:304.7;EXA:-
+
-<-30,!,/_,!,N,/?!,!,//O,!,S,!2,/Cl,!~dr,/Cl,!,Cl
+<-30,!?!,N,/?!,!,//O,!,S,!2,/Cl,!!,/Cl,!,Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Tribufos;MW:314.50;EXA:-
+
@@ -1321,7 +1319,7 @@ Cat:pesticide;EN:Bifenox;MW:342.14;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Bifenthrin;MW:422.88;EXA:-
+
-<-30,?3,2^-35:*/_,2^35:/*_,
+<-30,?3,{2^-35,2'^35}:*/_,
@1,\,!~dl,/Cl,!,CF3,@3,\,//O,!,O,!,-60,Ph,-1:/_,-2:/Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Piperophos;MW:353.48;EXA:-
@@ -1336,7 +1334,7 @@ Cat:pesticide;EN:Pyraclofos;MW:360.80;EXA:-
Cat:pesticide;EN:Pyrazophos;MW:373.37;EXA:-
+
<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,
- |,?5,3=?6,{2,5}=dl,{7,9}=dl,{4,5,6}:N,7:/_,-2:/COO!2
+ |,?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:-
+
@@ -1345,7 +1343,7 @@ Cat:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pyridaben;MW:364.9;EXA:-
+
-<30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl,@-4,\,S,!,!,|,Ph,4:/??!
+<30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl,@-4,\,S,!2,|,Ph,4:/??!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:-
+
@@ -1353,15 +1351,15 @@ Cat:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pyributicarb;MW:330.4;EXA:-
+
-<30,Ph,5:/??!,@3,\,//O,!,S,!,N,/_,!,|,Ph,2:N,3:/O!
+<30,Ph,5:/??!,@3,\,//O,!,S,!,N,?!,|,Ph,2:N,3:/O!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:-
+
-<30,Ph,@5,\,O,!,Ph,@-3,\,O,!2,/_,!,O,-60,|,Ph,2:N
+<30,Ph,@5,\,O,!,Ph,@-3,\,O,!2,?!,O,-60,|,Ph,2:N
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:-
+
-<30,Ph,2:/OCO!,@5,\,/_,!~dr,N,!,O,!,@3,\,O,!,|,Ph,{2,6}:N,{3,5}:/O!
+<30,Ph,2:/OCO!,@5,\,/_,!!,N,!,O,!,@3,\,O,!,|,Ph,{2,6}:N,{3,5}:/O!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:-
+
@@ -1377,7 +1375,7 @@ Cat:pesticide;EN:Pyroquilon;MW:173.2;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Vinclozolin;MW:286.108;EXA:-
+
-<36,?5,3:N,5:O,{2,4}://O,1:/_^54,@1,\^-30,!~dr,@3,\,|,Ph,{3,5}:/Cl
+<36,?5,3:N,5:O,{2,4}://O,1:/_^54,@1,-30,!!,@3,\,|,Ph,{3,5}:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fipronil;MW:437.2;EXA:-
+
@@ -1390,7 +1388,7 @@ Cat:pesticide;EN:Fenomiphos;MW:303.36;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fenarimol;MW:331.2;EXA:-
+
-<30,Ph,@3,\,!,Ph,{4,11}:/Cl,7:/OH^30,@7,\^-30,|,Ph,{3,5}:N
+<30,Ph,@3,\,!,Ph,{4,11}:/Cl,7:/OH^30,@7,-30,|,Ph,{3,5}:N
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fenitrothion;MW:277.23;EXA:-
+
@@ -1398,7 +1396,7 @@ Cat:pesticide;EN:Fenitrothion;MW:277.23;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fenothiocarb;MW:253.4;EXA:-
+
-<30,Ph,@3,\,O,!5,S,!,//O,!,N,/_,!
+<30,Ph,@3,\,O,!5,S,!,//O,!,N,?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fensulfothion;MW:308.35;EXA:-
+
@@ -1423,7 +1421,7 @@ Cat:pesticide;EN:Fenpropathrin;MW:349.4;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fenpropimorph;MW:303.49;EXA:-
+
-<30,?6,3:N,6:O,{1,5}:*/_,@3,\,!,/_,!2,|,Ph,4:/??!
+<30,?6,3:N,6:O,{1,5}:*/_,@3,\,!?,!2,|,Ph,4:/??!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Phthalide;MW:271.9;EXA:-
+
@@ -1435,11 +1433,11 @@ Cat:pesticide;EN:Butachlor;MW:311.85;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Butamifos;MW:332.36;EXA:-
+
-<-30,!2,/_,!,NH,!,P,//S,/O!2^170>rl,!,O,!,|,Ph,2:/NO2,5:/_
+<-30,!2,?!,NH,!,P,//S,/O!2^170>rl,!,O,!,|,Ph,2:/NO2,5:/_
+------------------------------------------------------------------------------
Cat:pesticide;EN:Bupirimate;MW:316.42;EXA:-
+
-<30,Ph,{4,6}:N,1:/_,@3,\,O,!,SOO,!,N,/_,!,2:/!3,@5,\,NH,!2
+<30,Ph,{4,6}:N,1:/_,@3,\,O,!,SOO,!,N,?!,2:/!3,@5,\,NH,!2
+------------------------------------------------------------------------------
Cat:pesticide;EN:Buprofezin;MW:305.4;EXA:-
+
@@ -1447,11 +1445,11 @@ Cat:pesticide;EN:Buprofezin;MW:305.4;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:-
+
-<30,Ph,1:/Cl,6:/F,@3,\,N,!,/_,!,//O,!,O,!,@7,\,//O,-60,Ph
+<30,Ph,1:/Cl,6:/F,@3,\,N,!?!,//O,!,O,!,@7,\,//O,-60,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:-
+
-<30,Ph,{4,6}:N,1:/CF3,5:/O!?!,@3,\,O,!2,Ph,@-1,\,|,!~dr,!,O,!,1:/COO!
+<30,Ph,{4,6}:N,1:/CF3,5:/O!?!,@3,\,O,!2,Ph,@-1,\,|,!!,!,O,!,1:/COO!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fluquinconazole;MW:376.2;EXA:-
+
@@ -1476,7 +1474,7 @@ Cat:pesticide;EN:Fluvalinate;MW:502.92;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Flumioxazin;MW:354.337;EXA:-
+
-<30,Ph,6:/F,3=?6,-1:O,-4:N,-3://O,@-4,\,!,!~tm,
+<30,Ph,6:/F,3=?6,-1:O,-4:N,-3://O,@-4,\,!,!!!,
@1,\,|,?5,3=?6,3=dr,1:N,{2,5}://O
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pretilachlor;MW:311.85;EXA:-
@@ -1509,7 +1507,7 @@ Cat:pesticide;EN:Propaphos;MW:304.343;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Propyzamide;MW:256.1;EXA:-
+
-<30,Ph,{1,5}:/Cl,@3,\,//O,!,NH,!,??,!,!~tm
+<30,Ph,{1,5}:/Cl,@3,\,//O,!,NH,!,??,!,!!!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Propiconazole;MW:342.22;EXA:-
+
@@ -1525,7 +1523,7 @@ Cat:pesticide;EN:Profenofos;MW:373.6;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Bromacil;MW:261.119;EXA:-
+
-<30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,@3,\,/_,!2
+<30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,3:/?!2
+------------------------------------------------------------------------------
Cat:pesticide;EN:Prometryn;MW:241.4;EXA:-
+
@@ -1545,7 +1543,7 @@ Cat:pesticide;EN:Bromopropylate;MW:428.12;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Hexaconazole;MW:314.2;EXA:-
+
-<36,?5,{1,4}=dl,{1,3,5}:N,@3,\^30,!5,-4^30:/OH,@-5,\^-30,|,Ph,{4,6}:/Cl
+<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!5,-4^30:/OH,@-5,-30,|,Ph,{4,6}:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Hexazinone;MW:252.31;EXA:-
+
@@ -1553,7 +1551,7 @@ Cat:pesticide;EN:Hexazinone;MW:252.31;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Benalaxyl;MW:325.4;EXA:-
+
-<30,Ph,@3,\,!,//O,!,N,!,/_,!,//O,!,O,!,@-5,\,|,Ph,{2,6}:/_
+<30,Ph,@3,\,!,//O,!,N,!?!,//O,!,O,!,@-5,\,|,Ph,{2,6}:/_
+------------------------------------------------------------------------------
Cat:pesticide;EN:Benoxacor;MW:260.1;EXA:-
+
@@ -1565,7 +1563,7 @@ Cat:pesticide;EN:Heptachlor;MW:373.35;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Permethrin;MW:391.30;EXA:-
+
-<-30,?3,{2^-35}:*/_,{2^35}:/*_,@1,\,!~dl,/Cl,!,Cl,
+<-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/Cl,!,Cl,
@3,\,//O,!,O,!2,Ph,@-4,\,O,-60,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Penconazole;MW:284.184;EXA:-
@@ -1574,7 +1572,7 @@ Cat:pesticide;EN:Penconazole;MW:284.184;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pendimethalin;MW:281.3;EXA:-
+
-<30,Ph,{3,5}:/NO2,{1,2}:/_,@4,\,NH,!,/!,!2
+<30,Ph,{3,5}:/NO2,{1,2}:/_,@4,\,NH,!?,!2
+------------------------------------------------------------------------------
Cat:pesticide;EN:Benfluralin;MW:335.3;EXA:-
+
@@ -1586,7 +1584,7 @@ Cat:pesticide;EN:Benfuresate;MW:256.3;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Bensulide;MW:397.5;EXA:-
+
-<30,!,?!,O,!,P,//S,/O!?!^160>rl,!,S,!3,NH,!,SOO,!,Ph
+<30,!?!,O,!,P,//S,/O!?!^160>rl,!,S,!3,NH,!,SOO,!,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Phosalone;MW:367.80;EXA:-
+
@@ -1606,7 +1604,7 @@ Cat:pesticide;EN:Malathion;MW:330.35;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Myclobutanil;MW:288.8;EXA:-
+
-<36,?5,{1,4}=dl,{1,3,5}:N,@3,\^30,!5,7:/CN^30,@7,\^-30,|,Ph,4:/Cl
+<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!5,7:/CN^30,@7,-30,|,Ph,4:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Methidathion;MW:302.32;EXA:-
+
@@ -1618,19 +1616,19 @@ Cat:pesticide;EN:Methoxychlor;MW:345.644;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Metolachlor;MW:283.8;EXA:-
+
-<30,Ph,5:/!,3:/_,@4,\,N,!,//O,!2,Cl,@7,\,/_,!2,O,!
+<30,Ph,5:/!,3:/_,@4,\,N,!,//O,!2,Cl,@7,\,?!2,O,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Mevinphos;MW:224.15;EXA:-
+
-<-30,!,O,!,P,//O,/O!^160,!,O,!,/_,!~dr,!,//O,!,O,!
+<-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,@8,\,O,!2,//O,!,N,/_,!,Ph
+<12,Ph,3=?5,9=dl,9:N,7:S,@8,\,O,!2,//O,!,N,?!,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:-
+
-<18,?5,5=dl,{4,5}:N,3^65:/_,{1^12,3^-12}:/COO!2,@4,\^-24,|,Ph,{4,6}:/Cl
+<18,?5,5=dl,{4,5}:N,3^65:/_,{1^12,3^-12}:/COO!2,@4,-24,|,Ph,{4,6}:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Mepronil;MW:269.3;EXA:-
+
@@ -1642,7 +1640,7 @@ Cat:pesticide;EN:Molinate;MW:187.3;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Resmethrin;MW:338.4;EXA:-
+
-<-30,?3,{2^-35~wf,2^35~zf}:/_,@1,\,!!,/_,!,@3,\,//O,!,O,!2,
+<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,?!,@3,\,//O,!,O,!2,
|,?5,{3,5}=dl,2:O,@3,\,!,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Lenacil;MW:234.3;EXA:-
@@ -1651,11 +1649,12 @@ Cat:pesticide;EN:Lenacil;MW:234.3;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Halfenprox;MW:477.4;EXA:-
+
-<30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!,!,Ph,@-2,\,O,60,Ph
+<30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!2,Ph,@-2,\,O,60,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Paraquat;MW:257.16;EXA:-
+
-Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@1,@(0,1.2),Cl,n_^15,@10,@(0,1.2),Cl,n_^15
+Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@1,@(0,1.2),Cl,n_^15,
+ @10,@(0,1.2),Cl,n_^15
+------------------------------------------------------------------------------
Cat:pesticide;EN:Oxine-Copper;MW:351.852;EXA:-
+
@@ -1681,15 +1680,15 @@ Cat:pesticide;EN:Azoxystorbin;MW:403.394;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Aramite;MW:334.859;EXA:-
+
-<30,Ph,6:/??!,@3,\,O,!2,/_,!,O,!,S,//O,!,O,!3,Cl
+<30,Ph,6:/??!,@3,\,O,!2,?!,O,!,S,//O,!,O,!3,Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Aldicarb;MW:190.3;EXA:-
+
-<-30,!,S,!,??,!,!~dr,N,!,O,!,//O,!,NH,!
+<-30,!,S,!,??,!,!!,N,!,O,!,//O,!,NH,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Aldoxycarb;MW:222.3;EXA:-
+
-<30,!,//O,!,NH,!,O,!,N,!~dr,!,??,!,SOO,!
+<30,!,//O,!,NH,!,O,!,N,!!,!,??,!,SOO,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Isoxaflutole;MW:359.319;EXA:-
+
@@ -1697,11 +1696,11 @@ Cat:pesticide;EN:Isoxaflutole;MW:359.319;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Iprovalicarb;MW:320.4;EXA:-
+
-<30,Ph,6:/_,@3,\,!,/_,!,NH,!,//O,!,??,!,NH,!,//O,!,O,!?!
+<30,Ph,6:/_,@3,\,!?!,NH,!,//O,!,??,!,NH,!,//O,!,O,!?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Imazalil;MW:297.2;EXA:-
+
-<-30,!2,O,!2,!~dr,@1,\^60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl
+<-30,!2,O,!2,!!,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Imidacloprid;MW:255.662;EXA:-
+
@@ -1709,7 +1708,7 @@ Cat:pesticide;EN:Imidacloprid;MW:255.662;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Indanofan;MW:340.80;EXA:-
+
-<30,Ph,3=?5,{7,9}://O,{8^55>lr}:/!,@8,-30,!2,|,Ph,5:/Cl,||,@11,?3,-2:O
+<30,Ph,3=?5,{7,9}://O,8^55>lr:/!,@8,-30,!2,|,Ph,5:/Cl,||,@11,?3,-2:O
+------------------------------------------------------------------------------
Cat:pesticide;EN:Indoxacarb;MW:527.837;EXA:-
+
@@ -1718,7 +1717,7 @@ Cat:pesticide;EN:Indoxacarb;MW:527.837;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Oxamyl;MW:219.3;EXA:-
+
-<-30,!,N,/_,!,//O,!,/S!,!~dr,N,!,O,!,//O,!,NH,!
+<-30,!,N,?!,//O,!,/S!,!!,N,!,O,!,//O,!,NH,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Oryzalin;MW:346.4;EXA:-
+
@@ -1730,7 +1729,7 @@ Cat:pesticide;EN:Carbaryl;MW:201.22;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Carpropamid;MW:334.665;EXA:-
+
-<-30,?3,1:/_,2^-35:*/Cl,2^35:/*Cl,3^70:/!,@3,\,//O,!,NH,!,/_,!,Ph,-3:/Cl
+<-30,?3,1:/_,{2^-35,2'^35}:*/Cl,3^70:/!,@3,\,//O,!,NH,!?!,Ph,-3:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cumyluron;MW:302.802;EXA:-
+
@@ -1738,7 +1737,7 @@ Cat:pesticide;EN:Cumyluron;MW:302.802;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:-
+
-<90,Ph,4=Ph,2:N,10:/Cl,@7,\,O,!2,//O,!,O,!,/_,!5
+<90,Ph,4=Ph,2:N,10:/Cl,@7,\,O,!2,//O,!,O,!?,!5
+------------------------------------------------------------------------------
Cat:pesticide;EN:Clotianidin;MW:249.673;EXA:-
+
@@ -1750,7 +1749,7 @@ Cat:pesticide;EN:Chromafenozide;MW:394.515;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Clomeprop;MW:324.2;EXA:-
+
-<30,Ph,{4,6}:/Cl,5:/_,@3,\,O,!,/_,!,//O,!,NH,!,Ph
+<30,Ph,{4,6}:/Cl,5:/_,@3,\,O,!?!,//O,!,NH,!,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Chloridazon;MW:221.6;EXA:-
+
@@ -1758,19 +1757,19 @@ Cat:pesticide;EN:Chloridazon;MW:221.6;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Chloroxuron;MW:290.745;EXA:-
+
-<30,Ph,6:/Cl,@3,\,O,!,Ph,@-3,\,NH,!,//O,!,N,/_,!
+<30,Ph,6:/Cl,@3,\,O,!,Ph,@-3,\,NH,!,//O,!,N,?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cyazofamid;MW:324.783;EXA:-
+
-<18,?5,{2,5}=dl,{2,4}:N,1:/Cl,3:/CN,@4,\,SOO,!,N,/_,!,@5,\,Ph,-3:/_
+<18,?5,{2,5}=dl,{2,4}:N,1:/Cl,3:/CN,@4,\,SOO,!,N,?!,@5,\,Ph,-3:/_
+------------------------------------------------------------------------------
Cat:pesticide;EN:Diuron;MW:233.1;EXA:-
+
-<30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,/_,!
+<30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Cyflufenamid;MW:412.36;EXA:-
+
-<30,Ph,4^20:/CF3,{1,2}:/F,@3,\,!,NH,!,//O,!2,Ph,@-10,\~dm,N,!,<-12,O,!2,?3
+<30,Ph,4^20:/CF3,{1,2}:/F,@3,\,!,NH,!,//O,!2,Ph,@-10,\\,N,!,<-12,O,!2,?3
+------------------------------------------------------------------------------
Cat:pesticide;EN:Diflubenzuron;MW:310.7;EXA:-
+
@@ -1782,7 +1781,7 @@ Cat:pesticide;EN:Cyprodinil;MW:225.295;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Simeconazole;MW:293.417;EXA:-
+
-<36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,/_,/_^60,!,@7,-30,Ph,-3:/F
+<36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,??!,@7,-30,Ph,-3:/F
+------------------------------------------------------------------------------
Cat:pesticide;EN:Dimethirimol;MW:209.29;EXA:-
+
@@ -1799,14 +1798,14 @@ Cat:pesticide;EN:Silafluofen;MW:408.588;EXA:-
Cat:pesticide;EN:Spinosad;MW:731.968;EXA:-
+
<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##,
- 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl,{-1^35}:*/H,{-2^-60}:/*H,-2=?5,
+ 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl,{-1^35,-2'^-60}:*/H,-2=?5,
2:O,{3^15,7^-28}://O, 1:/!,
- @-2,\~zf,O,66,?6,-1:O,-2:/_,{-3,-4,-5}:/O!,8:*/_,5^-65:*/H,
+ @-2,\*,O,66,?6,-1:O,-2:/_,{-3,-4,-5}:/O!,8:*/_,5^-65:*/H,
@9,\*,O,!,|,?6,2:O,3:/_,-3:/N?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Di-allate;MW:270.212;EXA:-
+
-<-30,!,/_,!,N,!,//O,!,S,!2,!!,!,Cl,3:/?!,7:/Cl
+<-30,!?!,N,!,//O,!,S,!2,!!,!,Cl,3:/?!,7:/Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:Daimuron;MW:268.4;EXA:-
+
@@ -1826,7 +1825,7 @@ Cat:pesticide;EN:Thiamethoxam;MW:291.71;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Tebuthiuron;MW:228.3;EXA:-
+
-<18,?5,{3,5}=dl,{4,5}:N,2:S,1:/??!,@3,\,N,/_,!,//O,!,NH,!
+<18,?5,{3,5}=dl,{4,5}:N,2:S,1:/??!,@3,\,N,?!,//O,!,NH,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Tebufenozide;MW:352.5;EXA:-
+
@@ -1846,7 +1845,7 @@ Cat:pesticide;EN:Triflumuron;MW:358.701;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Naproanilide;MW:291.35;EXA:-
+
-<30,Ph,4=Ph,@8,\,O,!,/_,!,//O,!,NH,!,Ph
+<30,Ph,4=Ph,@8,\,O,!?!,//O,!,NH,!,Ph
+------------------------------------------------------------------------------
Cat:pesticide;EN:Novaluron;MW:492.706;EXA:-
+
@@ -1856,11 +1855,11 @@ Cat:pesticide;EN:Novaluron;MW:492.706;EXA:-
Cat:pesticide;EN:Pyraclostrobin;MW:387.817;EXA:-
+
<30,Ph,@3,\,!,O,!,<12,|,?5,{2,5}=dl,{4,5}:N,
-@4,\^12,Ph,-3:/Cl,||,@2,\,N,/O!,!,COO!
+@4,12,Ph,-3:/Cl,||,@2,\,N,/O!,!,COO!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pirimicarb;MW:238.291;EXA:-
+
-<30,Ph,{1,5}:N,{2,3}:/_,6:/N?!,@4,\,O,!,//O,!,N,/_,!
+<30,Ph,{1,5}:N,{2,3}:/_,6:/N?!,@4,\,O,!,//O,!,N,?!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fenoxycarb;MW:301.35;EXA:-
+
@@ -1868,20 +1867,20 @@ Cat:pesticide;EN:Fenoxycarb;MW:301.35;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Fenobucarb;MW:207.3;EXA:-
+
-<30,Ph,@5,\,/_,!2,@4,\,O,!,//O,!,NH!
+<30,Ph,5:/?!2,@4,\,O,!,//O,!,NH!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Ferimzone;MW:254.337;EXA:-
+
-<30,Ph,4:/_,@3,\,/_,!~dr,N,!,NH,!,|,Ph,{2,6}:N,{3,5}:/_
+<30,Ph,4:/_,@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,@3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph
+<18,?5,4=dl,{3,5}:N,2://O,@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}:/_,@3,-15,O,!,Ph,
- @4,\,!~dr,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4
+ @4,\,!!,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4
+------------------------------------------------------------------------------
Cat:pesticide;EN:Phenmedipham;MW:300.32;EXA:-
+
@@ -1890,7 +1889,7 @@ Cat:pesticide;EN:Phenmedipham;MW:300.32;EXA:-
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,@-2,\,//O,!,O,!,??,!,//O,!,O,!2,!~dr
+ @3,\,Ph,-3:/Cl,@-2,\,//O,!,O,!,??,!,//O,!,O,!2,!!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Flufenacet;MW:363.331;EXA:-
+
@@ -1936,7 +1935,7 @@ Cat:pesticide;EN:Boscalid;MW:343.21;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:-
+
-Ph,3=?5,9=dl,7:S,9:N,@8,\,N,/_,!,//O,!,NH,!
+Ph,3=?5,9=dl,7:S,9:N,@8,\,N,?!,//O,!,NH,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:-
+
@@ -1944,15 +1943,15 @@ Cat:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Monolinuron;MW:214.6;EXA:-
+
-<30,Ph,6:/Cl,@3,\,NH,!,//O,!,N,/_,!,O,!
+<30,Ph,6:/Cl,@3,\,NH,!,//O,!,N,?!,O,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Lactofen;MW:461.78;EXA:-
+
-<30,Ph,4:/Cl,6:/CF3,@3,\,O,!,Ph,-3:/NO2,@-4,\,//O,!,O,!,/_,!,//O,!,O,!2
+<30,Ph,4:/Cl,6:/CF3,@3,\,O,!,Ph,-3:/NO2,@-4,\,//O,!,O,!?!,//O,!,O,!2
+------------------------------------------------------------------------------
Cat:pesticide;EN:Linuron;MW:249.1;EXA:-
+
-<30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,/_,!,O,!
+<30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,?!,O,!
+------------------------------------------------------------------------------
Cat:pesticide;EN:Lufenuron;MW:511.15;EXA:-
+
@@ -2038,7 +2037,7 @@ Cat:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:-
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:1
+
-<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,?6,-6:N,-3:NH,@7,\,|,Ph,-3:/F
+<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,?6,-6:N,-3:NH,@7,\,Ph,-3:/F
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:1
+
@@ -2116,8 +2115,7 @@ Cat:antibacterial;EN:Famphur;MW:325.3;EXA:-
Cat:antibacterial;EN:Lincomycin;MW:406.54;EXA:-
+
<6,?5,5:N,5:*/_,2:*/!2,
- @3,\*,//O,!,NH,!,!~wb,?6,-1:O,-3:/*OH,{-4,-5}:*/OH,-2:/*S!,
- @8,\^-30,/_,60,OH
+ @3,\*,//O,!,NH,!,!~wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!,@8,-30,/_,60,OH
+------------------------------------------------------------------------------
Cat:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:-
+
@@ -2125,8 +2123,7 @@ Cat:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:-
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Chlorsulron;MW:357.77;EXA:-
+
-<30,Ph,6:/NH2,@1,\,S,//O^35,//O^-35,!,NH2,@3,\,S,//O^35,//O^-35,!,NH2,
- @4,\,/Cl,60~dl,/Cl,!,Cl
+<30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Florfenicol;MW:358.21;EXA:-
+
@@ -2151,7 +2148,7 @@ Cat:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2
Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1,
@7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60,
Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##,
- {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
+ {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180,7'^-60,10'^60,14'^60}:*/H,
@10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
@23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
@-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH
@@ -2164,21 +2161,20 @@ Cat:biological;EN:Maitotoxin;MW:3425.86;EXA:2
{5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99,
100,107,113,114,122,123,130,131,140,141,148,149}:O,
{1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH,
- {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60,
+ {11,20,35,45,52,55,65,69,86}:/*OH,
{3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60,
- {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60,
+ {4,14,22,34,39,43,47',57',71',81,89,98,102,116,121,125,129,133}:*/H^60,
{6,46,50,53,60,67,74}:*/H^-60,
- {9,18,85,93,112,139,143,147}:*/_`1^60,
- {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60,
- @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_,
- @6,\,O,30,SOO,30,"O{Na}",
+ {9,18,85,93,112,139,143,147}:*/_^60`1,{80,88,97,108',115,120,124}:/*_^-60`1,
+ @$6,\,|,!11,60~dr,-60,60,OH,{2',7,10}:*/OH,{1,3,8'}:*/_,11://_,12:/_,
+ @6,\,O,30,SOO,30,"O{Na}",
@$36,-45~zf,O,30,SOO,30,"O{Na}",
@$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl
+------------------------------------------------------------------------------
Cat:biological;EN:Okadaic acid;MW:805.00;EXA:2
+
<30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3,
- ?6,@-4,?6,@6,\,!,/*Me^-40,*/OH^20,!,//O,!1,OH,
+ ?6,@-4,?6,@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:/Me,{12,31}:*/_,27://_,37:/*_,28:/OH,{3,29}:/*OH
+ 32:*/H^60,10:/_,{12,31,37'}:*/_,27://_,28:/OH,{3,29}:/*OH
+------------------------------------------------------------------------------
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
index ebc920a8565..550589d530f 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
@@ -1,8 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.12.20
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2022.01.02
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.76
-message "* mcf_exa_soc 2021.12.20";
+input mcf2graph.mf; %%% it must be version 4.77
+message "* mcf_exa_soc 2022.01.02";
message "";
%------------------------------------------------------------------------------
fsize:=(35mm,24mm);
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
index c4df2fa92d6..32af758ce53 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
index f9b5e2b35eb..383ff8b8594 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
@@ -1,9 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.12.20
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.01.02
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.76
+input mcf2graph.mf; %% it must be version 4.77
% ** use data base file 'mcf_data_base.mcf'
-message "mcf_man_soc 2021.12.20"; message "";
+message "mcf_man_soc 2022.01.02"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
@@ -315,7 +315,7 @@ endfont
beginfont("EN:Steric ring")
fsize:=(75mm,16mm);
MCat(0.05,0.5)(#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,
- {1^$-90,2^$90,3^$-90,4^$90}:/OH`-.5,6^$90:/!OH`-.5)
+ #.5,{1^$-90,2^$90,3^$-90,4^$90}:/OH,6^$90:/!OH)
defaultscale:=0.6;
MCat(0.5,0.7)(0~wf_r) add(label.lft("wf_r:",A1);)
MCat(0.5,0.2)(0~wf) add(label.lft("wf:",A1);)
@@ -485,7 +485,7 @@ endfont
%***********************************************************************
beginfont("EN:group 1")
fsize:=(75mm,18mm);
- MC(<30,!,/_,!2,/!,!2,/!2,!4,/?!,!4,/??!,!2,/'(Ph`0.8)^-60,!)
+ MC(<30,!,/_,!2,/!,!2,/!,!4,/?!,!4,/??!,!2,/'(Ph`0.8)^-60,!)
endfont
%***********************************************************************
beginfont("EN:group 2")
@@ -507,11 +507,12 @@ beginfont("EN:group 3")
endfont
%***********************************************************************
beginfont("EN:group 3")
- fsize:=(75mm,18mm);
+ fsize:=(75mm,25mm);
fmargin:=(2mm,2mm);
sw_numbering:=Atom;
numbering_end:=17;
- MC(<30,!16,2:/_,4:/!,6:/!2,10:/iPr,14:/tBu,16:/'(Ph`0.8)^-60)
+ MC(<30,!17,2:/_,3:/!,4:/!2,7:/iPr,8:/tBu,10:/'(Ph`0.6)^-15,
+ {11,12,13'}:*/_,{15,16,17'}:/*_)
endfont
%***********************************************************************
beginfont("EN:group 4")
@@ -1272,10 +1273,10 @@ endfont
beginfont("EN:Maltose","MW:342.3",
%------------------------------------------------------
": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
- ": {1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, ",
+ ": #.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, ",
": @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ",
": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,",
- ": {2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ")
+ ": #.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ")
%------------------------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
@@ -1284,10 +1285,10 @@ endfont
beginfont("EN:Cellobiose","MW:342.3",
%------------------------------------------------------
": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
- ": {1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, ",
- ": @4,$0~arc_ltr,O,$0~arc_lbr, ",
+ ": #.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, ",
+ ": @4,$0~arc_ltr,O,$0~arc_lbr, ",
": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,",
- ": {2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ")
+ ": #.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ")
%------------------------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
index b2e585b42a5..4f08e5ee8cc 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
index 945826f92f8..95598c2162c 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2021.12.20
+% Molecular Coding Format manual by Akira Yamaji 2022.01.02
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
@@ -286,8 +286,8 @@ bd_r : broad (half width, rounded)
wb_r : wedge backward (half width)
#1.25,-30~wf_r,30~bd_r`1,30~wb_r,
- 120,O,30,&1,##,6^$90:/!OH`-.5,
- {1^$-90,2^$90,3^$-90,4^$90}:/OH`-.5,
+ 120,O,30,&1,##,#.5,6^$90:/!OH,
+ {1^$-90,2^$90,3^$-90,4^$90}:/OH,
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -534,8 +534,9 @@ attached bond length
%-----------------------------------------------------------------------------
\subsubsection{Add group}
\begin{verbatim}
-<30,!17,2:/_,4:/!,6:/!2,
- 10:/?!,14:/??!,16:/Ph^-60
+<30,!17,2:/_,3:/!,4:/!2,7:/iPr,
+ 8:/tBu,10:/'(Ph`0.6)^-15,
+ {11,12,13'}:*/_,{15,16,17'}:/*_
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -663,8 +664,8 @@ MC(<30,?6,{4,6}:/iBuOH)
\subsubsection{Serial number}
\index{\-\-}%
\begin{verbatim}
-6--10 : 6,7,8,9,10
-<30,!14,{2,6--10,14}:/_~bd_r`0.5
+6:10 : 6,7,8,9,10
+<30,!14,{2,6:10,14}:/_~bd_r`0.5
\end{verbatim}
\MCFgraph
\newpage
@@ -1449,13 +1450,13 @@ beginfont("EN:Maltose","MW:342.3",
%-----------------------------------------
": #1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
": 120,O,30,&1,##, ",
- ": {1^$-90,2^$90,3^$-90}:/OH`-.5, ",
- ": 6^$90:/!OH`-.5, ",
+ ": #.5,{1^$-90,2^$90,3^$-90}:/OH, ",
+ ": 6^$90:/!OH, ",
": @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ",
": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
": 120,O,30,&1,##, ",
- ": {2^$90,3^$-90,4^$-90}:/OH`-.5, ",
- ": 6^$90:/!OH`-.5 ")
+ ": #.5,{2^$90,3^$-90,4^$-90}:/OH, ",
+ ": 6^$90:/!OH ")
%-----------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
@@ -1475,13 +1476,13 @@ beginfont("EN:Cellobiose","MW:342.3",
%-----------------------------------------
": #1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
": 120,O,30,&1,##, ",
- ": {1^$-90,2^$90,3^$-90}:/OH`-.5, ",
- ": 6^$90:/!OH`-.5, ",
+ ": #.5,{1^$-90,2^$90,3^$-90}:/OH, ",
+ ": 6^$90:/!OH, ",
": @4,$0~arc_ltr,O,$0~arc_lbr, ",
": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
": 120,O,30,&1,##, ",
- ": {2^$90,3^$-90,4^$-90}:/OH`-.5, ",
- ": 6^$90:/!OH`-.5 ")
+ ": #.5,{2^$90,3^$-90,4^$-90}:/OH, ",
+ ": 6^$90:/!OH ")
%-----------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
index be4964ceecc..6aa46dabdcd 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
index 241a9b703a5..de9633a4d01 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.12.20
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.01.02
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.76
+% ** mcf2graph.mf must be version 4.77
% ** use mcf_data_base.mcf
\documentclass{article}
%------------------------------------------------------------------------------
@@ -39,9 +39,9 @@
\section{MCF example}
\noindent%
%------------------------------------------------------------------------------------
- use molecular data base file 'mcf\_exa\_data.mcf'\\
-{{\tt FM(fm) :} molecular formula (calculated)\\
-{{\tt MW(mw) :} molecular weight (calculated)\\
+ use molecular data base file 'mcf\_exa\_data.mcf' \\
+{{\tt FM(fm) :} molecular formula (calculated) \\
+{{\tt MW(mw) :} molecular weight (calculated)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Chlorophyll a}
\noindent%
@@ -101,13 +101,13 @@ endfont;
%----------------------------------------------------------------------------
\begin{verbatim}
beginfont("EN:Erythromycin","MW:733.93",
- %--------------------------------------------------------------------
- ": <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ",
- ": 14:O,13:/*Et,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_, ",
- ": {6^35,11,12^-35}:*/OH, ",
- ": @$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_`.5,4:/OH`.-.5,5^-35`-.5:/O!, ",
- ": @$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_`.5,2:/OH`-.5,3:/N?!`-.5 ")
- %--------------------------------------------------------------------
+ %------------------------------------------------------------------------
+ ": <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?! ")
+ %------------------------------------------------------------------------
fsize:=(120mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
endfont;
@@ -115,13 +115,13 @@ endfont;
%----------------------------------------------------------------------------
\begin{mplibcode}
beginfont("EN:Erythromycin","MW:733.93",
- %--------------------------------------------------------------------
- ": <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ",
- ": 14:O,13:/*Et,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_, ",
- ": {6^35,11,12^-35}:*/OH, ",
- ": @$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_`.5,4:/OH`.-.5,5^-35`-.5:/O!, ",
- ": @$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_`.5,2:/OH`-.5,3:/N?!`-.5 ")
- %--------------------------------------------------------------------
+ %------------------------------------------------------------------------
+ ": <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?! ")
+ %------------------------------------------------------------------------
fsize:=(120mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
ext(defaultscale:=0.8;
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 8571096ba0b..0a89d9de33c 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.76 Copyright (c) 2013-2021 Akira Yamaji
+% mcf2graph ver 4.77 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,
@@ -38,7 +38,7 @@
% Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message "* This is mcf2graph ver 4.76 2021.12.20";
+message "* This is mcf2graph ver 4.77 2022.01.02";
%-------------------------------------------------------------------------------------------------
newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT,
crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL;
@@ -214,8 +214,9 @@ parts_int_start:=3000; % 3001 => 4000 for internal parts (max 1000)
%--------------------------------------------------------------------------------------------------
def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,
- _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB,
- _group_si,_set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric,
+ _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,
+ _set_colorA,_set_colorB,_group_si,_group_dm,_group_wf,_group_zf,
+ _set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric,
_jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
_group_s,_group_e,_rest,_charge,_from,_until,
si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r,
@@ -495,12 +496,14 @@ def jump_atom_abs primary a =
if numeric a:: (_jp_atom,$a) ef pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi
enddef;
def jump_atom primary a =
- if numeric a:: (_jp_atom,a) elseif pair a:: <$0,angle(a)~0`length(a),<$0 fi
+ if numeric a:: (_jp_atom,a) ef pair a:: <$0,angle(a)~0`length(a),<$0 fi
enddef;
-def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef;
+def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef;
def group_si secondary n = if known n:: (_group_si,n) else:: _nop fi enddef;
-def group_dm secondary n = /n~dm enddef; def group_wf secondary n = /n~wf enddef;
-def group_zf secondary n = /n~zf enddef; def group_wv secondary n = /n~wv enddef;
+def group_dm secondary n = if known n:: (_group_dm,n) else:: _nop fi enddef;
+def group_wf secondary n = if known n:: (_group_wf,n) else:: _nop fi enddef;
+def group_zf secondary n = if known n:: (_group_zf,n) else:: _nop fi enddef;
+def group_wv secondary n = /n~wv enddef;
def group_nb secondary n = /n~nb enddef;
%-------------------------------------------------------------------------------------------------
def CP = com_par enddef; def CPe = com_par_ex(0) enddef; def CPx = com_par_ex(1) enddef;
@@ -534,9 +537,10 @@ def read_mcf(expr n)(text TXT)=
enddef;
%-------------------------------------------------------------------------------------------------
vardef read_number(text TXT)=
- save ',:,nA,nB,nC;
+ save ','`,:,nA,nB,nC;
let : == from_until;
def ' == +0.5 enddef;
+ def '` == +0.5` enddef;
parts_int:=parts_int+1;
nA:=0;
for list==TXT::
@@ -562,8 +566,8 @@ vardef read_number(text TXT)=
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def fuse_ring(expr a,b) =
- CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_com,_len_s)
- CP(_chg_len,_ring_len) for i==1 upto b-2:: CP(_mk_bond,360 DIV b) endfor
+ CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_com,_len_s) CP(_chg_len,_ring_len)
+ for i==1 upto b-2:: CP(_mk_bond,360 DIV b) endfor
CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
enddef;
%-------------------------------------------------------------------------------------------------
@@ -693,15 +697,35 @@ vardef change_atom(expr a,b)=
ef b==N!2:: CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,!) CP(_com,_group_e)
ef b==??:: CP(_com,_group_s) CP(_tmp_rot,35) CPx(a)(_group_si,_)
CP(_tmp_rot,-35) CPx(a)(_group_si,_) CP(_com,_group_e)
- ef b==SOO:: CPe(a)(_chg_atom,S) CP(_com,_group_s)
- CP(_tmp_line,dm) CP(_tmp_rot,35) CPx(a)(_group_si,O)
- CP(_tmp_line,dm) CP(_tmp_rot,-35) CPx(a)(_group_si,O) CP(_com,_group_e)
- ef b==SO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CP(_tmp_line,dm)
- CPx(a)(_group_si,O) CP(_com,_group_e)
+ ef b==SOO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CP(_tmp_rot,35) CPx(a)(_group_dm,O)
+ CP(_tmp_rot,-35) CPx(a)(_group_dm,O) CP(_com,_group_e)
+ ef b==SO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CPx(a)(_group_dm,O) CP(_com,_group_e)
ef b==n_:: CP(_com,_group_s) CP(_set_add,a_minus) CP(_chg_add,a) CP(_com,_group_e)
ef b==p_:: CP(_com,_group_s) CP(_set_add,a_plus) CP(_chg_add,a) CP(_com,_group_e)
fi
- ef pair b:: CP(_com,_group_s) CPx(a)(xpart(b),ypart(b)) CP(_com,_group_e)
+ ef pair b::
+ CP(_com,_group_s)
+ if a>=parts_emb_start::
+ for i==1 upto cntD[a]::
+ if comD[a][i]==_numeric::
+ if xpart(b)==_group_wf::
+ if frac parD[a][i]==0:: CP(_set_adr,parD[a][i]) CP(_group_wf,ypart(b))
+ else:: CP(_set_adr,floor parD[a][i]) CP(_group_zf,ypart(b))
+ fi
+ ef xpart(b)==_group_zf::
+ if frac parD[a][i]==0:: CP(_set_adr,parD[a][i]) CP(_group_zf,ypart(b))
+ else:: CP(_set_adr,floor parD[a][i]) CP(_group_wf,ypart(b))
+ fi
+ else::
+ CP(_set_adr,parD[a][i]) CP(xpart(b),ypart(b))
+ fi
+ else::
+ CP(comD[a][i],parD[a][i])
+ fi
+ endfor
+ else:: CP(_set_adr,a) CP(xpart(b),ypart(b))
+ fi
+ CP(_com,_group_e)
ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
fi
cntD[parts_int]:=nCP;
@@ -1097,7 +1121,9 @@ def add_group=
store_group(_com,_len_s)
if lineT<>nb: store_group(_tmp_line,lineT) fi
if rotT<>0: store_group(_rot_ang,rotT) fi
- if lenT<>crR: store_group(_chg_len,lenT) fi
+ if lenT<>crR: store_group(_chg_len,lenT)
+ ef bondL<>crR: if bondL>=0: store_group(_chg_len,-bondL) else: store_group(_chg_len,bondL) fi
+ fi
if envT<>hz: store_group(_chg_env,envT) fi
if lineT=nl: store_group(_chg_len,_size_atom) store_group(_adj_ang,0) fi
if lineT<>nb: store_group(_mk_bond,0) fi
@@ -1209,6 +1235,9 @@ def proc_bond_atom(expr a)(expr n)=
fi
ef com=_set_atom: strAT:=par;
ef com=_group_si: add_group;
+ ef com=_group_dm: lineT:=dm; add_group;
+ ef com=_group_wf: lineT:=wf; add_group;
+ ef com=_group_zf: lineT:=zf; add_group;
ef com=_jp_bond: termA; nA:=getB(par); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1;
ef com=_jp_atom: termA; nA:=getA(par); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1;
ef com=_jp_absA: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
@@ -1260,7 +1289,8 @@ def proc_skeleton(expr a)=
ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
ef par=_rest: markA:=saveA; markB:=saveB;
ef par=_moff: markA:=markB:=0; ef par=_term: termB;
- ef par=_group_e: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
+ ef par=_group_e: lineT:=si; lenT:=crR; rotT:=envT:=0;
+ fi
ef com=_jp_bond: termB; nA:=getB(par); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
ef com=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
ef com=_jp_absA: adrT:=par; posBs:=posA[adrT];
@@ -1269,6 +1299,7 @@ def proc_skeleton(expr a)=
ef com=_rot_ang: if par>-3700: angT:=(angT+par) mod 360; else: angT:=(par+4095) mod 360; fi
ef com=_tmp_rot: rotT:=par;
ef com=_group_si: rotT:=0;
+ ef com=_group_wf: rotT:=0;
ef com=_chg_env: envB:=par;
ef com=_tmp_env: envT:=par;
ef com=_cyc: add_bond(angle(posA[getA(par)]-posBs)-angT,0);
@@ -2016,12 +2047,13 @@ for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='(); endfor endfor
for i==2 upto 20:
![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee));
endfor
-Me:='(); Et:='(!); iPr:=?!:='(/_,!); tBu:=??!:='(/_,/_^60,60); !?!:='(!,?!); !??!:='(!,??!);
+Me:='(); Et:='(!); iPr:=?!:='(/_,!); ?!2:='(/_,!2); tBu:=??!:='(/_,/_^60,60);
+!?:='(!,/_); !?!:='(!,/_,!);
n_:='((_set_add,a_minus)); p_:='((_set_add,a_plus));
zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv);
%-------------------------------------------------------------------------------------------------
NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
-O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!);
+O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!); OPh:='(O,!,Ph);
S!:='(S,!); S!2:='(S,!,!); S!3:='(S,!,!,!); S!?!:='(S,!,?!); S!??!:='(S,!,??!);
%-------------------------------------------------------------------------------------------------
COO:='(//O,!,O); COO!:='(COO,!); COO!2:='(COO,!,!); COO!??:='(COO,!,?!); COO!3:='(COO,!,!,!);
generated by cgit v1.2.3 (git 2.39.1) at 2024-11-11 17:25:02 +0000