diff options
| author | Norbert Preining <norbert@preining.info> | 2024-01-04 03:02:56 +0000 |
|---|---|---|
| committer | Norbert Preining <norbert@preining.info> | 2024-01-04 03:02:56 +0000 |
| commit | c45a0e15a3f74b963e3c2be142de33c8c8f12588 (patch) | |
| tree | a7ec0f84bd371896fde6eecb620dfd3d771918ad /graphics | |
| parent | 92effab22b73c432933e7eb8e12c1cefda221df9 (diff) | |
CTAN sync 202401040302
Diffstat (limited to 'graphics')
| -rw-r--r-- | graphics/mcf2graph/CHANGELOG | 14 | ||||
| -rw-r--r-- | graphics/mcf2graph/README | 4 | ||||
| -rw-r--r-- | graphics/mcf2graph/main_lib.mcf | 1326 | ||||
| -rw-r--r-- | graphics/mcf2graph/mcf2graph.mp | 1101 | ||||
| -rw-r--r-- | graphics/mcf2graph/mcf_exa_soc.mp | 12 | ||||
| -rw-r--r-- | graphics/mcf2graph/mcf_example.pdf | bin | 533160 -> 713529 bytes | |||
| -rw-r--r-- | graphics/mcf2graph/mcf_example.tex | 18 | ||||
| -rw-r--r-- | graphics/mcf2graph/mcf_manual.pdf | bin | 317381 -> 317421 bytes | |||
| -rw-r--r-- | graphics/mcf2graph/mcf_manual.tex | 254 | ||||
| -rw-r--r-- | graphics/mcf2graph/template_lib.mcf | 5 | ||||
| -rw-r--r-- | graphics/mcf2graph/template_soc.mp | 6 |
11 files changed, 1402 insertions, 1338 deletions
diff --git a/graphics/mcf2graph/CHANGELOG b/graphics/mcf2graph/CHANGELOG index df27a40490..cdf1257c44 100644 --- a/graphics/mcf2graph/CHANGELOG +++ b/graphics/mcf2graph/CHANGELOG @@ -1,6 +1,18 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2023-05-28 + Changelog of mcf2graph software package by Akira Yamaji 2024-01-03 ******************************************************************************* +[ver. 5.10 / 2024-01-03] + -add binary operator + + a + b : '(a,b) + -change group name + CO => ?O, COO => ?O!O + SO => S?O, SOO => S?O?O + N! => N?, N!2 => N?2 + -change command name of add(),ext() + ** => # + -fix bug in expand mode + -update MCF manual,example + [ver. 5.02 / 2023-05-28] -change command name cv() => drawm() diff --git a/graphics/mcf2graph/README b/graphics/mcf2graph/README index 859c893f97..c3f53d36c4 100644 --- a/graphics/mcf2graph/README +++ b/graphics/mcf2graph/README @@ -1,7 +1,7 @@ ******************************************************************************** mcf2graph : Convert Molecular Coding Format to graphics with MetaPost Author : Akira Yamaji - version : 5.02 2023-05-28 + version : 5.10 2024-01-03 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -44,7 +44,7 @@ (9) >mpost -s ahlength=7 filename.mp => output report file 4. License - mcf2graph ver 5.02 Copyright (c) 2013-2023 Akira Yamaji + mcf2graph ver 5.10 Copyright (c) 2013-2024 Akira Yamaji Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal diff --git a/graphics/mcf2graph/main_lib.mcf b/graphics/mcf2graph/main_lib.mcf index d393f0c7d8..8b3694ffea 100644 --- a/graphics/mcf2graph/main_lib.mcf +++ b/graphics/mcf2graph/main_lib.mcf @@ -1,6 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file main_lib.mcf by Akira Yamaji 2023.05.28 +% molecular library file main_lib.mcf by Akira Yamaji 2024.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% must use version 5.10 % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out % first character of line ":" start MCF @@ -15,7 +16,7 @@ CAT:-;EN:-;MW:0;EXA:-; = sw_frame:=Atom; : -<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH +<30,?6,3=?5,{1,3,5,9}=db,{2,6,9}:N,5:/NH2,7:NH * defaultscale:=.5; label.bot(decimal(fig_num)&":"&EN,(.5w,0)); @@ -28,27 +29,27 @@ CAT:-;EN:-;MW:0;EXA:-; %============================================================================== 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 +<30,?6,3=?5,{1,3,5,9}=db,{2,6,9}:N,5:/NH2,7:NH ; %------------------------------------------------------------------------------ CAT:biological;EN:Guanine;MW:151.13;EXA:1 : -<30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2 +<30,?6,3=?5,{1,3,9}=db,{2,9}:N,{6,7}:NH,5://O,1:/NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Cytosine;MW:111.10;EXA:1 : -<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 +<30,?6,{4,6}=db,4:N,3://O,2:NH,5:/NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Thymine;MW:126.11;EXA:1 : -<30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ +<30,?6,3=db,{2,6}:NH,{1,5}://O,4:/_ ; %------------------------------------------------------------------------------ CAT:biological;EN:Uracil;MW:112.09;EXA:1 : -<30,?6,6=dl,{3,5}://O,{2,4}:NH +<30,?6,6=db,{3,5}://O,{2,4}:NH ; %== Amino acid ================================================================ CAT:biological;EN:Glycine;MW:75.07;EXA:- @@ -68,52 +69,52 @@ CAT:biological;EN:L-Alanine;MW:89.10;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:L-Valine;MW:117.15;EXA:- : -<30,NH2,!~wb,/?!,!,COOH +<30,NH2,!~wb,/?!,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Leucine;MW:131.16;EXA:1 : -<30,NH2,!~wb,/!?!,!,COOH +<30,NH2,!~wb,/!?!,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Isoleucine;MW:131.16;EXA:- : -<30,NH2,!~wb,/'(/*_,!2),!,COOH +<30,NH2,!~wb,/'(/*_,!2),!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Serine;MW:105.09;EXA:- : -<30,NH2,!~wb,/!OH,!,COOH +<30,NH2,!~wb,/!OH,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Threonine;MW:119.12;EXA:- : -<30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH +<30,NH2,!~wb,/'(/_,!~wf,OH),!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Cysteine;MW:121.16;EXA:- : -<30,NH2,!~wb,/!SH,!,COOH +<30,NH2,!~wb,/!SH,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Methionine;MW:149.21;EXA:- : -<30,NH2,!~wb,/'(!2,S,!),!,COOH +<30,NH2,!~wb,/!2+S!,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Phenylalanine;MW:165.19;EXA:- : -<30,NH2,!~wb,/!Ph,!,COOH +<30,NH2,!~wb,/!Ph,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Tyrosine;MW:181.19;EXA:- : -<30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH +<30,NH2,!~wb,/!Ph+(5:/OH),!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Triptophan;MW:204.21;EXA:- : -<30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,{2',5}=dl,2=Ph,4:NH +<30,NH2,!~wb,!COOH,@2,\,!,<24,|,?5,2=dr,5=dl,2=Ph,4:NH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Proline;MW:115.13;EXA:- @@ -123,52 +124,52 @@ CAT:biological;EN:L-Proline;MW:115.13;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:L-Glutamine;MW:146.15;EXA:- : -<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!,//O,!,NH2 +<30,NH2,!~wb,!COOH,@2,\`1,!`1,!,?O!,NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Asparagine;MW:132.12;EXA:- : -<30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH +<30,NH2,!~wb,/!?O!+NH2,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Aspartic acid;MW:133.10;EXA:- : -<30,NH2,!~wb,/!COOH,!,COOH +<30,NH2,!~wb,/!COOH,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Glutamic acid;MW:147.13;EXA:- : -<30,NH2,!~wb,/'(!2,COOH),!,COOH +<30,NH2,!~wb,/!2+COOH,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Lysine;MW:146.19;EXA:- : -<30,NH2,!~wb,/'(!4,NH2),!,COOH +<30,NH2,!~wb,/!4+NH2,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Arginine;MW:174.21;EXA:- : -<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!2,NH,!,//NH,!,NH2 +<30,NH2,!~wb,!COOH,@2,\`1,!`1,!2,NH!,//NH,!NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Hystidine;MW:155.16;EXA:- : -<30,NH2,!~wb,!,COOH,@2,\,!,|,?5,{1,3}=dl,3:N,5:NH +<30,NH2,!~wb,!COOH,@2,\,!,|,?5,{1,3}=dl,3:N,5:NH ; %============================================================================== CAT:biological;EN:L-DOPA;MW:197.19;EXA:- : -<30,NH2,!~wb,!,COOH,@2,\,!,Ph,{-3,-4}:/OH +<30,NH2,!~wb,!COOH,@2,\,!Ph,{-3,-4}:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Ornithine;MW:132.16;EXA:- : -<30,NH2,!~wb,/'(!3,NH2),!,COOH +<30,NH2,!~wb,/!3+NH2,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Citrulline;MW:175.2;EXA:- : -<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH +<30,NH2,!~wb,/'(!3,NH!,?O!,NH2),!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:GABA;MW:103.12;EXA:- @@ -178,27 +179,27 @@ CAT:biological;EN:GABA;MW:103.12;EXA:- %============================================================================== CAT:biological;EN:Citrate;MW:192.12;EXA:- : -<30,COOH,!,!2`1.2,!,COOH,@-4`1,\,COOH,4:/OH +<30,COOH,!2,/COOH^30,/OH^-30,!2,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:cis-Aconitate;MW:174.11;EXA:- : -<30,COOH,!2,!!,!,COOH,@-4`1,\,COOH +<30,COOH,!2,/COOH,!!,60,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Isocitrate;MW:192.12;EXA:- : -<30,COOH,!4,COOH,@-3,\`1,COOH,4:/OH +<30,COOH,!4,COOH,3:!COOH,4:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Oxalosuccinate;MW:190.11;EXA:- : -<30,COOH,!,!2`1.2,//O,!,COOH,@-4,\`1,COOH +<30,COOH,!2,/COOH,!?O!,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:- : -<30,COOH,!3,//O,!,COOH +<30,COOH,!3,?O!,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Succinate;MW:118.09;EXA:- @@ -208,17 +209,17 @@ CAT:biological;EN:Succinate;MW:118.09;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:Fumarate;MW:116.07;EXA:- : -<30,COOH,!,!!,!,COOH +<30,COOH,!,!!,!COOH ; %------------------------------------------------------------------------------ -CAT:biological;EN:L-Malate;MW:132.07;EXA:- +CAT:biological;EN:Malate;MW:134.09;EXA:- : <30,COOH,!3,COOH,3:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Oxaloacetate;MW:132.07;EXA:- : -<30,COOH,!,//O,!2,COOH +<30,COOH,!,?O!2,COOH ; %============================================================================== CAT:biological;EN:Glucose 1;MW:180.16;EXA:1 @@ -228,7 +229,7 @@ CAT:biological;EN:Glucose 1;MW:180.16;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Glucose 2;MW:180.16;EXA:1 : -<-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,//O,!,H +<-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,?O!,H ; %------------------------------------------------------------------------------ CAT:biological;EN:D-Glucose;MW:180.16;EXA:1 @@ -238,7 +239,7 @@ hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH %------------------------------------------------------------------------------ CAT:biological;EN:Fructose 1;MW:180.16;EXA:1 : -<30,OH,!2,/*OH,!,*/OH,!,*/OH,!,//O,!2,OH +<30,OH,!2,/*OH,!,*/OH,!,*/OH,!,?O!2,OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Fructose 2;MW:180.16;EXA:1 @@ -283,7 +284,7 @@ hexose_hp,#.5,{1^$-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^$90:/!OH +hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90>lr:/NH!+?O!,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Glucuronic acid;MW:194.14;EXA:1 @@ -334,7 +335,7 @@ CAT:biological;EN:Geraniol;MW:154.25;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Limonene;MW:136.24;EXA:- : -<30,?6,2=dl,2:/_,@5,*\,/_,!! +<30,?6,2=dl,2:/_,5:*/?!! ; %------------------------------------------------------------------------------ CAT:biological;EN:l-Menthol;MW:156.27;EXA:1 @@ -344,7 +345,7 @@ CAT:biological;EN:l-Menthol;MW:156.27;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Allicin;MW:162.28;EXA:1 : -<-30,!!,!2,SO,!,S,!2,!! +<-30,!!,!2,S?O,!,S,!2,!! ; %------------------------------------------------------------------------------ CAT:biological;EN:Benzoic acid;MW:122.12;EXA:- @@ -364,17 +365,17 @@ CAT:biological;EN:Salicylic acid;MW:138.12;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:Cinnamic acid;MW:148.16;EXA:- : -<30,Ph,@3,\,!!,!,COOH +<30,Ph,3:/!!+!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Cinnamaldehyde;MW:132.16;EXA:- : -<30,Ph,@3,\,!!,!,CHO +<30,Ph,3:/!!+!CHO ; %------------------------------------------------------------------------------ CAT:biological;EN:Caffeic acid;MW:180.16;EXA:1 : -<30,Ph,{1,6}:/OH,@3,\,!!,!,COOH +<30,Ph,{1,6}:/OH,3:/!!+!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Vanillin;MW:152.15;EXA:1 @@ -405,7 +406,7 @@ CAT:biological;EN:Tocopherol;MW:430.717;EXA:1 CAT:biological;EN:Thiamine;MW:265.35;EXA:1 : <30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, - @-3,\^-12,!2,OH,8:p_^72 + -3:/!2+OH^-12,8:p_^72 ; %------------------------------------------------------------------------------ CAT:biological;EN:Riboflavin;MW:376.37;EXA:1 @@ -421,7 +422,7 @@ CAT:biological;EN:Nicotinic acid;MW:123.11;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Nicotinamide;MW:122.12;EXA:1 : -<30,Ph,2:N,4:/CONH2 +<30,Ph,2:N,4:/?O+!NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Pantothenic acid;MW:219.23;EXA:1 @@ -436,40 +437,39 @@ CAT:biological;EN:Pyridoxine;MW:169.18;EXA:1 %------------------------------------------------------------------------------ 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 +<18,?5,4=?5,2:S,{6,8}:NH,7://O,{4^-54,5^54}:*/H,3:/*!4+COOH^-12 ; %------------------------------------------------------------------------------ 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,@-3,\,//O,!,NH,!,/*COOH,!3,COOH + @9,\,!NH!,Ph,@-3,\,//O,!NH!,/*COOH,!3,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Carotene;MW:536.8726;EXA:1 : -<30,?6,4=dl,3:??,5:/_, - @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,?6,-6=dl,-5:/_,-1:?? +<30,?6,@4,\,!18,?6, + {8,10,12,14,16,18,20,22,24}=dr,{5,9,13,18,22,-5}:/_,{4,-6}=dl,{3,-1}:?? ; %------------------------------------------------------------------------------ CAT:biological;EN:Adrenalin;MW:183.21;EXA:1 : -<30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH,! +<30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH! ; %------------------------------------------------------------------------------ CAT:biological;EN:Caffeine;MW:194.194;EXA:1 : -<30,?6,3=dl,{1,5}://O,-4=?5,-3=dl,7:N,{2,6,9}:N! +<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,@4,\,?5,8:N! +<30,Ph,2:N,4:/?5+(2:N?) ; %------------------------------------------------------------------------------ CAT:biological;EN:Capsaicin;MW:305.418;EXA:1 : -<30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl +<30,Ph,1:/OH,6:/O!,@4,\,!NH!,//O,!7,?!,-3=dl ; %------------------------------------------------------------------------------ CAT:biological;EN:Gibberellin A3;MW:346.379;EXA:1 @@ -486,12 +486,12 @@ CAT:biological;EN:Cholesterol;MW:386.664;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Resveratrol;MW:228.24;EXA:1 : -<30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH +<30,Ph,@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 +<-30,COOH,!,/*NH2,!3,//O,!NH!,*/!SH,!,?O!,NH,!2,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Trenbolone;MW:270.37;EXA:1 @@ -508,8 +508,8 @@ CAT:biological;EN:Chlorophyll a;MW:893.509;EXA:1 : <-36,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,@6,22,70,&8,##, {4,6,8,10,14,16,18,21,23,27}=dl,@4,\`1.48~vf,Mg,&17~vb,@11,&27,@27,&23, - {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, - @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ + {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*?O!+O!,26://O, + @2,*\^-6,!2,?O!,O!2,!!,|,!13,{1,5,9,13}:/_ ; %------------------------------------------------------------------------------ CAT:biological;EN:Alizarin;MW:240.21;EXA:1 @@ -545,12 +545,12 @@ CAT:biological;EN:Berberine;MW:336.36;EXA:1 %============================================================================== CAT:biological;EN:Apigenin;MW:270.24;EXA:- : -<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14}:/OH +<30,Ph,{2,6}:/OH,3=?6,9=dl,10:O,7://O,9:/Ph+(-3:/OH) ; %------------------------------------------------------------------------------ CAT:biological;EN:Luteolin;MW:286.24;EXA:- : -<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH +<30,Ph,{2,6}:/OH,3=?6,9=dl,10:O,7://O,9:/Ph+({-2,-3}:/OH) ; %------------------------------------------------------------------------------ CAT:biological;EN:Flavone;MW:222.24;EXA:1 @@ -593,7 +593,7 @@ CAT:biological;EN:Limonin;MW:470.518;EXA:1 CAT:biological;EN:Cromolyn;MW:468.37;EXA:1 : <30,Ph,|,-1=?6,3=dl,1:O,4://O,2:/COOH, - @$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH + @$2,\,O!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Emetine;MW:480.649;EXA:1 @@ -604,12 +604,12 @@ CAT:biological;EN:Emetine;MW:480.649;EXA:1 %------------------------------------------------------------------------------ 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:?? +<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,@4,\,!!,!,!!,!,//O,!,?6,-6:N +<30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,?O!,?6,-6:N ; %------------------------------------------------------------------------------ CAT:biological;EN:Febrifugine;MW:301.34;EXA:1 @@ -621,7 +621,7 @@ 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 + {7,25}://O,{13,26}:/_,{2,6,11,21,23,28}:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Camphor;MW:152.23;EXA:1 @@ -637,7 +637,7 @@ CAT:biological;EN:Sparteine;MW:234.3803;EXA:1 CAT:biological;EN:Mitomycine C;MW:334.332;EXA:1 : <30,?6,{3,6}=dl,{2,5}://O,1:/_,-4=?5,-3:N, - 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,//O,!,NH2 + 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 @@ -648,54 +648,54 @@ CAT:biological;EN:Podophyllotoxin;MW:414.41;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Warfarin;MW:308.333;EXA:1 : -<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,! +<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,?O! ; %------------------------------------------------------------------------------ CAT:biological;EN:Genistein;MW:270.24;EXA:1 : -<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,@8,\,Ph,-3:/OH +<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,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,@8,\,Ph +<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,8:/Ph ; %------------------------------------------------------------------------------ CAT:biological;EN:Reserpine;MW:608.688;EXA:1 : <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 + @20,*\,O!,//O,!Ph,{-2,-3,-4,1,19~zf>rl}:/O!,18:*/?O!+O!>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,*\,/_,!! + {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,{3^35,3'^-35}:*/_,@1,*\,!!,?!, - @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl + @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>rl,12'^-15>lr}:*/OCO! + @1,\,O!,?O!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, + @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/O!+?O! ; %------------------------------------------------------------------------------ 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,@5,\*,O,60,//O,!,*/_,!2 + @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH,@5,\*,O,60,?O!,*/_,!2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Sesamine;MW:354.35;EXA:1 @@ -706,7 +706,7 @@ CAT:biological;EN:Sesamine;MW:354.35;EXA:1 CAT:biological;EN:Morphine;MW:285.343;EXA:1 : <30,Ph,{2,-4}=?6,1---12=?5,-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 + @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 @@ -717,12 +717,12 @@ CAT:biological;EN:Quinine;MW:324.424;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Atoropin;MW:289.375;EXA:1 : -<30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv +<30,O!,?O!2,Ph,@$1,\~zb^-60,|,?7`1.1,@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! +<30,Ph,{1,2,6}:/O!,{-4,-5}=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NH!+?O! ; %------------------------------------------------------------------------------ CAT:biological;EN:Lycorine;MW:287.315;EXA:1 @@ -733,7 +733,7 @@ CAT:biological;EN:Lycorine;MW:287.315;EXA:1 %------------------------------------------------------------------------------ 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:/?NH2+!COOH^-24 ; %------------------------------------------------------------------------------ CAT:biological;EN:Illudin S;MW:264.3;EXA:1 @@ -749,7 +749,7 @@ CAT:biological;EN:Muscarine;MW:174.26;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Psilocybin;MW:284.248;EXA:1 : -<30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?! +<30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,7:/!2+N?!>lr ; %------------------------------------------------------------------------------ CAT:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 @@ -797,7 +797,7 @@ CAT:biological;EN:Aflatoxin M2;MW:330.29;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:Ochratoxin A;MW:403.813;EXA:1 : -<30,Ph,@4,\,!,/*COOH,!`1.2,NH,!`1.2,//O,!, +<30,Ph,@4,\,!,/*COOH,!`1.2,NH,!`1.2,?O!, Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:*/_,-4://O ; %------------------------------------------------------------------------------ @@ -824,7 +824,7 @@ CAT:biological;EN:Zearalenone;MW:318.364;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Fumonisin B1;MW:721.83;EXA:1 : -<30,!19,@6,*\,O,!,//O,!2,/COOH,!2,COOH,@7,\*`1.2,O,!,//O,!2,/COOH,!2,COOH, +<30,!19,@6,*\,O!,?O!2,/COOH,!2,COOH,@7,\*`1.2,O!,?O!2,/COOH,!2,COOH, {5,9}:/*_,{11,16,18'}:*/OH,19:/*NH2 ; %============================================================================== @@ -853,32 +853,32 @@ 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:- +CAT:synthetic;EN:Naphthalene;MW:128.17;EXA:1 : <30,Ph,3=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Anthracene;MW:178.23;EXA:- +CAT:synthetic;EN:Anthracene;MW:178.23;EXA:1 : <30,Ph,{3,6}=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Phenanthrene;MW:178.23;EXA:- +CAT:synthetic;EN:Phenanthrene;MW:178.23;EXA:1 : <30,Ph,{4,6}=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Naphthacene;MW:228.3;EXA:- +CAT:synthetic;EN:Naphthacene;MW:228.3;EXA:1 : <30,Ph,{6,3,-3}=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Chrysene;MW:228.3;EXA:- +CAT:synthetic;EN:Chrysene;MW:228.3;EXA:1 : <30,Ph2,{6,4,-4}=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Pyrene;MW:202.25;EXA:- +CAT:synthetic;EN:Pyrene;MW:202.25;EXA:1 : <30,Ph2,{6,4}=Ph,16---7=?6,-2=dl ; @@ -924,7 +924,7 @@ CAT:synthetic;EN:Sulflower;MW:448.69;EXA:1 %------------------------------------------------------------------------------ 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) +<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 @@ -935,7 +935,22 @@ CAT:synthetic;EN:Melamine;MW:126.12;EXA:1 CAT:synthetic;EN:Tartrazine;MW:534.3;EXA:1 : <30,Ph,1:/SO3Na,@4,\,N,!!,N,!,<-12,?5,{-2,-5}=dl,{-2,-3}:N,-1:/COONa,-4:/OH, - @-3,-12,Ph,-3:/SO3Na + -3:/Ph+(4:/SO3Na) +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse yellow 3;MW:269.30;EXA:1 +: +<30,Ph,2:/_,5:/OH,@4,\,N,!!,N,!Ph,-3:/NH!+?O! +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse orenge 30;MW:450.27;EXA:1 +: +<30,Ph,1:/NO2,{3,5}:/Cl,@4,\,N,!!,N,!Ph,@-3,\,N,/!2+CN,!2,O!,//O,!O! +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse red 65;MW:371.82;EXA:1 +: +<30,Ph,1:/NO2,3:/Cl,@4,\,N,!!,N,!Ph,-1:/_,@-3,\,N,/!2+CN,!2 ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Erythrosine;MW:835.9;EXA:1 @@ -945,17 +960,27 @@ CAT:synthetic;EN:Erythrosine;MW:835.9;EXA:1 %------------------------------------------------------------------------------ CAT:synthetic;EN:Sudan red 1;MW:248.28;EXA:1 : -<30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph +<30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Basic blue 1;MW:319.86;EXA:- +CAT:synthetic;EN:Basic blue 1;MW:319.86;EXA:1 : <30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@2,@(3.5,1.5),Cl,n_^15 ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1 +CAT:synthetic;EN:Disperse red 11;MW:268.274;EXA:1 +: +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2,-2:/O! +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse red 60;MW:331.326;EXA:1 : -<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2,-2:/O!+Ph +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse violet 26;MW:422.438;EXA:1 +: +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2,{-2>-30,-3>30}:/O!+Ph ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 @@ -966,25 +991,25 @@ CAT:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 CAT:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH,!,//O,!,*/NH2,!,Ph,-3:/OH + @4,*\^15,NH!,?O!,*/NH2,!Ph,-3:/OH ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Ampicillin;MW:349.405;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH,!,//O,!,/*NH2,!,Ph + @4,*\^15,NH!,?O!,/*NH2,!Ph ; %------------------------------------------------------------------------------ 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 + @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 + @4,*\^15,NH!,?O!2,O,!Ph ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1 @@ -996,74 +1021,72 @@ CAT:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1 CAT:antibiotics;EN:Nafcillin;MW:414.4748;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH,!,//O,!,Ph,-2=Ph,-9:/O!2 + @4,*\^15,NH!,//O,!Ph,-2=Ph,-9:/O!2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Oxacillin;MW:401.4363;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,-24,Ph + @4,*\^15,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 + @4,*\^15,NH!,?O!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,-1:/Ph+({2,6}:/Cl)^-24 ; %------------------------------------------------------------------------------ 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 + @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,@5,\*,//O,!,O,n_^40, - @4,*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S, - @6,\,!,|,Ph,1:N,1:p_^180,@4,\,//O,!,NH2 +<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,?O!,O,n_^40, + @4,*\^15,NH!,?O!2,?5,{-1,-3}=dl,-4:S, + @6,\,!,|,Ph,1:N,1:p_^180,4:/?O!+NH2 ; %------------------------------------------------------------------------------ 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, + @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:/!, + @4,*\^15,NH!,?O!,/*Ph+(4:/OH),!NH!,?O!,?6,{-3,-6}:N,{-4,-5}://O,-3:/!, @6,\,!,S,!,?5,{-3,-5}=dl,-1:/_,{-1,-2,-3,-4}:N, - @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,@5,\*,//O,!,O,n_^40, - @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, - @6,\,!,Ph,-2=?6,-10:N,-10:p_^180 +<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,?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:- +CAT:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:1 : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, - @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, - @6,\,!,S,!,//O,!,?5,{-1,-3}=dl,-4:O + @4,*\^15,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,@6,\,!,O,!,//O,!,NH2 + @4,*\^15,NH!,?O!,//N!+O!,!,?5,{-1,-3}=dl,-4:O,@6,\,!O!,?O!,NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Apramycin;MW:539.58;EXA:1 @@ -1076,7 +1099,7 @@ CAT:antibiotics;EN:Apramycin;MW:539.58;EXA:1 CAT:antibiotics;EN:Gentamycin;MW:477.596;EXA:1 : <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4,20'}:*/NH2,6:*/OH, - 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!) + 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:*/?!+NH! ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Kanamycin;MW:484.499;EXA:1 @@ -1096,22 +1119,21 @@ CAT:antibiotics;EN:Neomycin;MW:614.644;EXA:1 CAT:antibiotics;EN:Streptmycin;MW:581.574;EXA:1 : <54,?5,3:O,4:/*_,5:/OH^45,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, - @5,-48,!!,O,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, - @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 + 5:/!!+O^-48,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, + {17^-18,19}:*/NH!+?NH+!NH2 ; %------------------------------------------------------------------------------ -CAT:antibiotics;EN:Streptmycin_H2O;MW:599.574;EXA:- +CAT:antibiotics;EN:Streptmycin-H2O;MW:599.574;EXA:- : <54,?5,3:O,4:/*_,5:/OH^60,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, @5,-18,/OH^15,45,OH,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, - @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 + {17^-18,19}:*/NH!+?NH+!NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1 : <54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, - {10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, - @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 + {10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!,{17^-18,19}:*/NH!+?NH+!NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Spectinomycin;MW:332.35;EXA:1 @@ -1129,47 +1151,42 @@ CAT:antibiotics;EN:Tobramycin;MW:467.51;EXA:1 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, + {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt,8:/*!+!!+O, @-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,##, - {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt, + {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt,8:/*!+!!+O, @-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,!, + {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*O!+?O!^-25,8:/*!+!!+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, + {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*OH,8:/*!+!!+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,-60,60, - @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}:/*_, + 14:O,13:/*!,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_, {6^35,11,12^-35}:*/OH, @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! @@ -1181,7 +1198,7 @@ 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,#.5,-2:*/_,-4:*/O!,##, + 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! ; %------------------------------------------------------------------------------ @@ -1206,11 +1223,10 @@ CAT:antibiotics;EN:Natamycin;MW:665.733;EXA:1 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:/_, + {12,14}=dl,2:O,1:/*!,5:/*OH,3://O,10:/*_,6:/*_,-6://O,-3:/_,8:/*!+!!+O, @-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 @@ -1233,32 +1249,32 @@ CAT:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:1 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 + {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!+NH2 ; %------------------------------------------------------------------------------ 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 + {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!+NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Tetracyclin;MW:444.435;EXA:1 : <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35, - {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 + {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!+NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Doxycyclin;MW:444.43;EXA:1 : <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_, - {5,13~wf^60,11~wf,14,16}:/OH,15:*/N?!,@17,\,//O,!,NH2 + {5,13~wf^60,11~wf,14,16}:/OH,15:*/N?!,17:/?O!+NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Tiamulin;MW:493.74;EXA:1 : <-45.5,?8,-3=?5,@8,#.8,-210~zf,/_^60,45,56,##,&6~zb, {3^-45,5,8}:*/_,@3,\*^30,!~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,!2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Rifampicin;MW:822.94;EXA:2 @@ -1267,746 +1283,801 @@ CAT:antibiotics;EN:Rifampicin;MW:822.94;EXA:2 #1,@-2,\,NH,60,-60,60~dl,60,60~dl,-60, 60,-60,60,60,-60,60,-53,66,-53~dl,66`1.2,O,##,&$8, ||,{9,15}://O,16:/_,{20,24^30}:*/_,{21,23}:/*OH,{8^60,22,26^30}:/*_, - -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! + -4:/*O!,@-6,-30,O!,?O!,@$11,\,!!,N,!,|,?6,1:N,4:N? ; %============================================================================== -CAT:pesticide;EN:BHC;MW:290.83;EXA:- +CAT:pesticide;EN:BHC;MW:290.83;EXA:1 : <30,?6,{1,2',3,4,5',6}:*/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:pp-DDT;MW:354.49;EXA:- +CAT:pesticide;EN:pp-DDT;MW:354.49;EXA:1 : -<30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl +<30,Ph,6:/Cl,@3,\,/CCl3,!Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:op-DDT;MW:354.49;EXA:- : -<30,Ph,4:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl +<30,Ph,4:/Cl,@3,\,/CCl3,!Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:pp-DDD;MW:320;EXA:- : -<30,Ph,6:/Cl,@3,\,/CCl2,!,Ph,-3:/Cl +<30,Ph,6:/Cl,@3,\,/CCl2,!Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:pp-DDE;MW:318;EXA:- : -<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,-3:/NO2 +<30,Ph,6:/Cl,@3,\,//CCl2,!Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:XMC;MW:179.2;EXA:- : -<30,Ph,{1,5}:/_,@3,\,O,!,//O,!,NH,! +<30,Ph,{1,5}:/_,@3,\,O!,?O!,NH! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Acrinathrin;MW:541.45;EXA:1 : <-30,?3,{2^-35,2'^35}:*/_, - @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl + @1,\,!~dl,!,//O,!O!,/CF3,!,CF3,@3,\,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Azaconazole;MW:300.139;EXA:- +CAT:pesticide;EN:Azaconazole;MW:300.139;EXA:1 : <30,Ph,{4,6}:/Cl,@3,\,!2,?5,{-2,-4}=dl,{-2,-4,-5}:N,@7,?5,{-1,-4}:O ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Acetochlor;MW:269.769;EXA:- +CAT:pesticide;EN:Acetochlor;MW:269.769;EXA:1 : -<30,Ph,2:/_,4:/!,@3,\,N,!2,O,!2,@7,\,//O,!2,Cl +<30,Ph,2:/_,4:/!,@3,\,N,/?O!2+Cl,!2,O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Atrazine;MW:215.7;EXA:- +CAT:pesticide;EN:Atrazine;MW:215.7;EXA:1 : -<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,@3,\,NH,!?! +<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH+!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Anilofos;MW:367.9;EXA:- +CAT:pesticide;EN:Alachrol;MW:269.8;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,N,/?!,!,Ph,-3:/Cl +<-30,!,O!2,N,/Ph+({-5,-1}:/!),!,?O!2,Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Alachrol;MW:269.8;EXA:- +CAT:pesticide;EN:Isoprcarb;MW:193.246;EXA:1 : -<-30,!,O,!2,N,!,//O,!2,Cl,@4,\,|,Ph,{2,6}:/! +<30,Ph,2:/?!,3:/O!+?O!+NH! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Isazofos;MW:313.74;EXA:- +CAT:pesticide;EN:Isoprothiolane;MW:290.4;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?5,{2,5}=dl,{2,4,5}:N,4:/Cl,3:/?! +<30,!?!,O!,?O!,//?5+({2,5}:S),!?O,!O,!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Isoprcarb;MW:193.246;EXA:- +CAT:pesticide;EN:Iprobenfos;MW:288.34;EXA:1 : -<30,Ph,2:/?!,@3,\,O,!,//O,!,NH,! +<30,!?!,O!,P,//O,/O+!?!^170,!,S,!2,Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Isoprothiolane;MW:290.4;EXA:- +CAT:pesticide;EN:Uninnazole-P;MW:291.779;EXA:1 : -<30,!?!,O,!,//O,!2,//O,!,O,!?!,@5,\\,|,?5,{2,5}:S +<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Iprobenfos;MW:288.34;EXA:- +CAT:pesticide;EN:Esprocarb;MW:265.4;EXA:1 : -<30,!?!,O,!,P,//O,/O!?!^170,!,S,!2,Ph +<30,Ph,@3,\,!S!,?O!,N?2!,?!,?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Uninnazole-P;MW:291.779;EXA:- +CAT:pesticide;EN:Ethalfluralin;MW:333.3;EXA:1 : -<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<30,Ph,{1,3}:/NO2,5:/CF3,@2,\`1.1,/!,N,!2,/_,!! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Esprocarb;MW:265.4;EXA:- +CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:1 : -<30,Ph,@3,\,!,S,!,//O,!,N,/!,!,/?!,! +<30,Ph,@5,\,O,!Ph,@10,\,O!3,??,!Ph,-3:/O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethalfluralin;MW:333.3;EXA:- +CAT:pesticide;EN:Endrin;MW:380.91;EXA:1 : -<30,Ph,{1,3}:/NO2,5:/CF3,@2,\`1.1,/!,N,!2,/_,!! +<30,?6`1.3,3=?6,6=dl,9=?3,-1:O, + @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethion;MW:384.46;EXA:- +CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,S,!,P,//S,/O!2^200>lr,!,O,!2 +<30,Ph,{4,6}:/Cl,1:/O+!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Edifenphos;MW:310.37;EXA:- +CAT:pesticide;EN:Oxadixyl;MW:278.3;EXA:1 : -<30,Ph,@3,\,O,!,P,//S,/O!2>rl^160,!,S,!,Ph +<30,Ph,{2,4}:/_,@3,\,N,!1,?O!2,O!,@7,\,|,?5,1:N,2:O,5://O ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:- +CAT:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:1 : -<30,Ph,@5,\,O,!,Ph,@10,\,O,!3,??,!,Ph,-3:/O!2 +<30,Ph,6:/CF3,4:/Cl,@3,\,O,!Ph,-3:/NO2,-4:/O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethoprophos;MW:242.33;EXA:- +CAT:pesticide;EN:Cafenstrole;MW:350.4;EXA:1 : -<-30,!3,S,!,P,//O,/S!3^160>rl,!,O,!2 +<30,Ph,{2,4,6}:/_,@3,\,S?O?O,!,|,?5,{2,5}=dl,{2,4,5}:N,-2:/?O!+N?2+!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethrimfos;MW:292.29;EXA:- +CAT:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/!,3:/O!2 +<30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,?O!,O!2, + @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Endrin;MW:380.91;EXA:- +CAT:pesticide;EN:Carboxin;MW:235.301;EXA:1 : -<30,?6`1.3,3=?6,6=dl,9=?3,-1:O, - @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl +<30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!NH!,Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:- +CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:1 : -<30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +<30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!Ph,-3:/F ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Oxadixyl;MW:278.3;EXA:- +CAT:pesticide;EN:Quitozene;MW:295.3;EXA:1 : -<30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O +<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:- +CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:1 : -<30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2 +<30,Ph,@3,\,/?O!+O!,!!,N,!O!,@4,\,!,O,!Ph,-1:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cadusafos;MW:270.386;EXA:- +CAT:pesticide;EN:Clomazone;MW:239.7;EXA:1 : -<-30,!2,?!,S,!,P,//O,/O!2^160>rl,!,S,!?,!2 +<30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2:??,-1://O ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cafenstrole;MW:350.4;EXA:- +CAT:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:1 : -<30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 +<18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/CF3,2:/!O!2,3:/Ph+(-3:/Cl) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:- +CAT:pesticide;EN:Chlorfenson;MW:303.153;EXA:1 : -<30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,//O,!,O,!2, - @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ +<30,Ph,@3,\,O!,S?O?O,!Ph,{6,12}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Carboxin;MW:235.301;EXA:- +CAT:pesticide;EN:Chlorpropham;MW:213.7;EXA:1 : -<30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph +<30,Ph,6:/Cl,@4,\,NH!,?O!,O,!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Quinalphos;MW:298.30;EXA:- +CAT:pesticide;EN:Chlorbenside;MW:269.183;EXA:1 : -<30,!,O,!2,P,//S,/O!2^160>rl,!,O,!,|,Ph,3=Ph,{2,5}:N +<30,Ph,@3,\,S,!2,Ph,{6,12}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:- +CAT:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:1 : -<30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F +<30,Ph,@3,\,/OH^-35,/?O!+O!2^30>lr,!Ph,{6,11}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Quitozene;MW:295.3;EXA:- +CAT:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:1 : -<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 +<30,Ph,1:/Cl,3:/_,@5,\,//O,60,NH!,@4,\,NH!,?O!,<24,?5, + {-1,-3}=db,{-3,-4}:N,-2:/Br, + @-4,24,Ph,-5:N,-1:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:- +CAT:pesticide;EN:Azoxystrobin;MW:403.4;EXA:1 : -<30,Ph,@3,\,/COO!,!!,N,!,O,!,@4,\,!,O,!,Ph,-1:/_ +<30,Ph,2:/CN,@3,\,O,!Ph,{-1,-3}:N,@-4,\,O,!Ph,@-5,\,/?O!+O!,!!,!O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Clomazone;MW:239.7;EXA:- +CAT:pesticide;EN:Thiuram;MW:240.43;EXA:1 : -<30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2:??,-1://O +<30,!,N?!,//S,!,S,!,S,!,//S,!,N?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:- +CAT:pesticide;EN:Probenazole;MW:223.25;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,6:N,{2,4,5}:/Cl +<12,Ph,3=?5,9=dl,7:S,8:N,{7^35,7^-35}://O,9:/O!2+!! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:- +CAT:pesticide;EN:Penflufen;MW:317.41;EXA:1 : -<-30,!,O,!,P,//S,/O!^160>rl,!,O,!,|,Ph,6:N,{2,4,5}:/Cl +<30,Ph,@3,\,NH!,?O!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F,@4,\,/_,60,!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:- +CAT:pesticide;EN:MCPA;MW:200.62;EXA:1 : -<18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/CF3,@2,\,!,O,!2,@3,\,Ph,-3:/Cl +<30,Ph,1:/Cl,5:/_,4:/O!2+COOH ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorfenson;MW:303.153;EXA:- +CAT:pesticide;EN:Asulam;MW:230.2;EXA:1 : -<30,Ph,@3,\,O,!,SOO,!,Ph,{6,12}:/Cl +<30,Ph,1:/NH2,@3,\,S?O?O,!NH!,?O!,O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:- +CAT:pesticide;EN:Imazosulfuron;MW:412.81;EXA:1 : -<30,!2,O,!,P,//O,/O!2^160>rl,!,O,!,!!,!,Cl,@6,\`1,|,Ph,{2,4}:/Cl +<-11.8,?6,3=?5,{1,5,7,9}=db,{4,7}:N,8:/Cl, + @-1,\,S?O?O,!NH!,//O,!NH!,Ph,{-1,-5}:N,{-2,-4}:/O! +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Triaziflam;MW:333.4;EXA:1 +:, +<30,Ph,{2,6}:/_,@4,\,O!2,?!,NH!,Ph,{-1,-3,-5}:N,-2:/NH2,-4:/??+!F +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Trichlopyr;MW:256.47;EXA:1 +:, +<30,Ph,2:N,{1,4,6}:/Cl,3:/O!2+COOH +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:1 +:, +<6,?5,{3,5}=db,{1,2}:N,2:/_,5:/Cl,@3,\,S?O?O,!NH!,//O,!NH!,Ph,{-2,-4}:/O!, + 4:/?O!+O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorpropham;MW:213.7;EXA:- +CAT:pesticide;EN:Flupoxam;MW:460.8;EXA:2 : -<30,Ph,6:/Cl,@4,\,NH,!,//O,!,O,!?! +<30,Ph,4:/Cl,@1,\,?5,{-2,-4}=db,{-2,-4,-5}:N,-1:/Ph,-3:/?O!+NH2, + @3,\,!,O!2,/F^35,/F^-35,!,CF3 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorbenside;MW:269.183;EXA:- +CAT:pesticide;EN:Cyanazine;MW:240.7;EXA:1 : -<30,Ph,@3,\,S,!2,Ph,{6,12}:/Cl +<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!+??+!CN ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:- +CAT:pesticide;EN:Diethofencarb;MW:267.3;EXA:1 : -<30,Ph,@3,\,/OH^-35,/COO!2^30>lr,!,Ph,{6,11}:/Cl +<30,Ph,@4,\,NH!,?O!,O,!?!,{1,6}:/O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:- +CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:1 : -<30,Ph,@5,\,//O,60,NH,!,@4,\,NH,!,//O,!,<24,?5,{-1,-3}=db,{-3,-4}:N,-2:/Br, - @-4,24,Ph,-5:N,-1:/Cl +<30,Ph,{4,6}:/Cl,@3,\,O,!Ph,@-4,\,O,!?!,//O,!O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Azoxystrobin;MW:403.4;EXA:- +CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:1 : -<30,Ph,2:/OH,@3,\,O,!,Ph,{-1,-3}:N,@-4,\,O,!,Ph,@-5,\,/O!,!,//O,!,O! +<-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/CF3,!Cl,@3,\,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thiuram;MW:240.43;EXA:- +CAT:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:1 : -<30,!,N!,!,//S,!,S,!,S,!,//S,!,N!,! +<30,Ph,1:/CN,4:/F,@3,\,O,!Ph,@-3,\,O,!?!,?O!,O,!4 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Probenazole;MW:223.25;EXA:- +CAT:pesticide;EN:Diphenamid;MW:239.3;EXA:1 : -<12,Ph,3=?5,9=dl,7:S,8:N,{7^35,7^-35}://O,@9,\,O,!2,!! +<30,Ph,@3,\,!Ph,-5:/?O!+N?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Penflufen;MW:317.41;EXA:- +CAT:pesticide;EN:Cyfluthrin;MW:434.3;EXA:1 : -<30,Ph,@3,\,NH,!,//O,!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F,@4,\,/_,60,!?! +<-30,?3,{2^-35,2'^35}:*/_, + @1,\,!~dl,/Cl,!Cl,@3,\,//O,!O!,/CN,!Ph,-3:/F,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:MCPA;MW:200.62;EXA:- +CAT:pesticide;EN:Diflufenican;MW:394.29;EXA:1 : -<30,Ph,1:/Cl,5:/_,@4,\,O,!2,COOH +<30,Ph,{1,5}:/F,@4,\,NH!,//O,!Ph,6:N,-5:/O!+Ph+(-3:/CF3) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Asulam;MW:230.2;EXA:- +CAT:pesticide;EN:Cyproconazole;MW:291.8;EXA:1 : -<30,Ph,@3,\,SOO,!,NH,!,//O,!,O! +<30,?3,@2,\,?!,/OH^30,-90,!,|,<-18,?5,{2,4}=dl,{1,3,5}:N,@$5,-30,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Imazasulfuron;MW:412.81;EXA:- +CAT:pesticide;EN:Cypermethrin;MW:416.3;EXA:1 : -<-11.8,?6,3=?5,{1,5,7,9}=db,-3:N,8:/Cl, - @-1,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-1,-5}:N,{-2,-4}:/O! +<-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/Cl,!Cl,@3,\,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -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 +CAT:pesticide;EN:Simazine;MW:201.7;EXA:1 +: +<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Trichlopyr;MW:256.47;EXA:- -:, -<30,Ph,2:N,{1,4,6}:/Cl,@3,\,O,!2,COOH +CAT:pesticide;EN:Dimethametryn;MW:255.4;EXA:1 +: +<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,3:/NH+!?!+?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:- -:, -<6,?5,{3,5}=db,{1,2}:N,2:/_,5:/Cl,@3,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-2,-4}:/O!, - @4,\,//O,!,O,! +CAT:pesticide;EN:Dimethenamid;MW:275.8;EXA:1 +: +<-6,?5,{3,5}=dl,2:S,{3,5}:/_,@4,\,N,!,?O!2,Cl,6:/?!2+O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Flupoxam;MW:460.8;EXA:2 +CAT:pesticide;EN:Simetryn;MW:213.3;EXA:1 : -<30,Ph,4:/Cl,@1,\,?5,{-2,-4}=db,{-2,-4,-5}:N,-1:/Ph,@-3,\,//O,!,NH2, - @3,\,!,O,!2,/F^35,/F^-35,!,CF3 +<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyanazine;MW:240.7;EXA:- +CAT:pesticide;EN:Dimepiperate;MW:263.4;EXA:1 : -<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,@3,\,NH,!,??,!,CN +<30,Ph,@3,\,??,!,S,!,?O!,?6,-6:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyanophos;MW:243.22;EXA:- +CAT:pesticide;EN:Diazinon;MW:304.35;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,4:/CN +<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,Ph,{4,6}:N,5:/_,3:/?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diethofencarb;MW:267.3;EXA:- +CAT:pesticide;EN:Thiobencarb;MW:257.776;EXA:1 : -<30,Ph,@4,\,NH,!,//O,!,O,!?!,{1,6}:/O!2 +<30,Ph,1:/Cl,@4,\,!,S,!,?O!,N?2,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dichlofenthion;MW:315.2;EXA:- +CAT:pesticide;EN:Thiometon;MW:246.34;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{2,4}:/Cl +<-30,!O!,P,//S,/O!^160,!,S,!3,S,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:- +CAT:pesticide;EN:Thifluzamide;MW:528.08;EXA:1 : -<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,@-4,\,O,!?!,COO! +<-12,?5,{3,5}=dl,2:S,5:N,3:/CF3,1:/_,@4,\,//O,!NH!,<6,Ph,{-5,-1}:/Br,-3:/O!+CF3 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:- +CAT:pesticide;EN:Dieldrin;MW:380.895;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/CF3,!,Cl, - @3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl +<30,?6`1.2,3=?6,6=dl,9=?3,-1:O,@2,148~wf`1.4,&5~wb, + @7,*\^145`1.3,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:- +CAT:pesticide;EN:Aldrin;MW:364.908;EXA:1 : -<30,Ph,1:/CN,4:/F,@3,\,O,!,|,Ph,@-3,\,O,!?!,//O,!,O,!4 +<30,?6`1.3,3=?6,{6,9}=dl, + @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,11^-210,11^-150}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diphenamid;MW:239.3;EXA:- +CAT:pesticide;EN:Tecnazene;MW:260.879;EXA:1 : -<30,Ph,@3,\,!,Ph,@-5,\,//O,!,N,?! +<30,Ph,{1,3,4,6}:/Cl,5:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyfluthrin;MW:434.3;EXA:- +CAT:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_, - @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-3:/F,-4:/OPh>rl +<-30,!O!,P,//O,/O!^160,!O!,/Ph+({2,4,5}:/Cl),!!,!Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diflufenican;MW:394.29;EXA:- +CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:1 : -<30,Ph,{1,5}:/F,@4,\,NH,!,//O,!,Ph,6:N,@-5,\,O,!,Ph,-3:/CF3 +<-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O!,/F^35,/F^-35,!,CF2,7:/Ph+({4,6}:/Cl) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyproconazole;MW:291.8;EXA:- +CAT:pesticide;EN:Tetradifon;MW:356.038;EXA:1 : -<30,?3,@2,\,?!,/OH^30,-90,!,|,<-18,?5,{2,4}=dl,{1,3,5}:N,@$5,-30,Ph,-3:/Cl +<30,Ph,@3,\,S?O?O,!Ph,{6,10,11,13}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cypermethrin;MW:416.3;EXA:- +CAT:pesticide;EN:Thenylchlor;MW:323.835;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_, - @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl +<6,?5,{2,5}=dl,4:S,2:/O!,@3,\,!,N,7:/Ph+({6,2}:/_)^-15,!,//O,!2,Cl, ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Simazine;MW:201.7;EXA:- +CAT:pesticide;EN:Tebuconazole;MW:307.8;EXA:1 : -<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!2 +<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimethametryn;MW:255.4;EXA:- +CAT:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:1 : -<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!?!,?! +<6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_,@3,\,?O!,NH,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:- +CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:1 : -<-30,!,O,!,P,//O,/O!^160,!,O,!,!~dl,!,Cl,@5,\`1,Ph,{-5,-3}:/Cl +<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/CF3,!Cl,@3,\,?O!,O!2,|,Ph,{2,3,5,6}:/F,4:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimethenamid;MW:275.8;EXA:- +CAT:pesticide;EN:Terbutryn;MW:241.4;EXA:1 : -<-6,?5,{3,5}=dl,2:S,{3,5}:/_,@4,\,N,!,//O,!2,Cl,@6,\,?!2,O,! +<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,3:/NH!+??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimethoate;MW:229.25;EXA:- +CAT:pesticide;EN:Terbufos;MW:288.42;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,NH,! +<30,!2,O!,P,//S,/O!2^160>rl,!,S,!2,S,!,??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Simetryn;MW:213.3;EXA:- +CAT:pesticide;EN:Triadimefon;MW:293.8;EXA:1 : -<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!2 +<30,Ph,6:/Cl,@3,\,O!2,?O!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimepiperate;MW:263.4;EXA:- +CAT:pesticide;EN:Triazophos;MW:313.31;EXA:1 : -<30,Ph,@3,\,??,!,S,!,//O,!,|,?6,1:N +<30,!2,O!,P,//S,/O!2^160>rl,!O!,<-12,|,?5,{2,5}=dl,{2,4,5}:N,4:/Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diazinon;MW:304.35;EXA:- +CAT:pesticide;EN:Triallate;MW:304.7;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{4,6}:N,5:/_,3:/?! +<-30,!?!,N,/?!,!,?O!,S,!2,/Cl,!!,/Cl,!Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thiobencarb;MW:257.776;EXA:- +CAT:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:1 : -<30,Ph,1:/Cl,@4,\,!,S,!,//O,!,N,/!,!2 +<-30,!O!,P,//O,/O!^160,!O!,/Ph+({2,4}:/Cl)`1,!!,!Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thiometon;MW:246.34;EXA:- +CAT:pesticide;EN:Trifluralin;MW:335.3;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,S,!3,S,!2 +<30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!2,!3 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thifluzamide;MW:528.08;EXA:- +CAT:pesticide;EN:Napropamide;MW:271.4;EXA:1 : -<-12,?5,{3,5}=dl,2:S,5:N,3:/CF3,1:/_, - @4,\,//O,!,NH,!,<6,|,Ph,{2,6}:/Br,@-3,\,O,!,CF3 +<-30,Ph,4=Ph,@10,\,O!,?!,?O!,N?2,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dieldrin;MW:380.895;EXA:- +CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:- : -<30,?6`1.2,3=?6,6=dl,9=?3,-1:O,@2,148~wf`1.4,&5~wb, - @7,*\^145`1.3,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl +<30,Ph,5:/NO2,{1,3}:/?O!+O!+?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Aldrin;MW:364.908;EXA:- +CAT:pesticide;EN:Norflurazon;MW:303.7;EXA:- : -<30,?6`1.3,3=?6,{6,9}=dl, - @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,11^-210,11^-150}:/Cl +<30,?6,{1,5}=dl,{4,5}:N,1:/NH!,3://O,2:/Cl,4:/Ph+(3:/CF3) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tecnazene;MW:260.879;EXA:- +CAT:pesticide;EN:Paclobutrazole;MW:293.795;EXA:- : -<30,Ph,{1,3,4,6}:/Cl,5:/NO2 +<30,Ph,6:/Cl,@3,\,!2,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:- +CAT:pesticide;EN:Picolinafen;MW:376.331;EXA:- : -<-30,!,O,!,P,//O,/O!^160,!,O,!,!!,!,Cl,@5,\`1,|,Ph,{2,4,5}:/Cl +<30,Ph,5:/CF3,@3,\,O,!Ph,-5:N,@-4,\,//O,!NH!,Ph,-3:/F ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:- +CAT:pesticide;EN:Bitertanol;MW:337.4;EXA:- : -<-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl +<30,Ph,@3,\,Ph,@-3,\,O!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tetradifon;MW:356.038;EXA:- +CAT:pesticide;EN:Bifenox;MW:342.14;EXA:- : -<30,Ph,@3,\,SOO,!,Ph,{6,10,11,13}:/Cl +<30,Ph,{4,6}:/Cl,@3,\,O,!Ph,-4:/?O!+O!,-3:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thenylchlor;MW:323.835;EXA:- +CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:- : -<6,?5,{2,5}=dl,4:S,2:/O!,@3,\,!,N,!,//O,!2,Cl,@7,-15,Ph,{-1,-5}:/_ +<-30,?3,{2^-35,2'^35}:*/_, + @1,\,!~dl,/Cl,!,CF3,@3,\,//O,!O!,-60,Ph,-1:/_,-2:/Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tebuconazole;MW:307.8;EXA:- +CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:- : -<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH +<30,Ph,6:/Cl,4:/F,@3,\,|,?5,{1,4}=dl,{2,3}:N,-3:/_,5:/Cl, + @-2,\,O!,/F,!F,@$1,\,O!2,?O!,O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:- +CAT:pesticide;EN:Pyridaben;MW:364.9;EXA:- : -<6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_,@3,\,//O,!,NH,!2,Ph,-3:/??! +<30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl,@-4,\,S,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:- +CAT:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/CF3,!,Cl, - @3,\,//O,!,O,!2,|,Ph,{2,3,5,6}:/F,4:/_ +<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Terbutryn;MW:241.4;EXA:- +CAT:pesticide;EN:Pyributicarb;MW:330.4;EXA:1 : -<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!,??! +<30,Ph,5:/??!,@3,\,?O!,S,!,N?!,Ph,-5:N,-4:/O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Terbufos;MW:288.42;EXA:- +CAT:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,S,!,??! +<30,Ph,@5,\,O,!Ph,@-3,\,O!2,?!,O,-60,Ph,-5:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Triadimefon;MW:293.8;EXA:- +CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:- : -<30,Ph,6:/Cl,@3,\,O,!2,//O,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<30,Ph,2:/O!+?O!,@5,\,/_,!!,N,!O!,@3,\,O!,|,Ph,{2,6}:N,{3,5}:/O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Triazophos;MW:313.31;EXA:- +CAT:pesticide;EN:Pyrimethanil;MW:199.257;EXA:- : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,<-12,|,?5,{2,5}=dl,{2,4,5}:N,4:/Ph +<30,Ph,@3,\,NH!,|,Ph,{2,6}:N,{3,5}:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Triallate;MW:304.7;EXA:- +CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:1 : -<-30,!?!,N,/?!,!,//O,!,S,!2,/Cl,!!,/Cl,!,Cl +<30,Ph,3=?6,10:N,9://O,11--4=?5 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tribufos;MW:314.50;EXA:- +CAT:pesticide;EN:Vinclozolin;MW:286.108;EXA:1 : -<30,!4,S,!,P,//O,/'(S,!4)^160>rl,!,S,!4 +<36,?5,3:N,5:O,{2,4}://O,1:/_^54,@1,-30,!!,3:/Ph+({3,5}:/Cl) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:- +CAT:pesticide;EN:Fipronil;MW:437.2;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,6}:/Cl,4:/_ +<30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2,-2:/S?O+!CF3 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Trifluralin;MW:335.3;EXA:- +CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:- : -<30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!2,!3 +<30,!2,O!,P,//O,/NH+!?!^160,!,O,!Ph,-4:/_,-3:/S! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Napropamide;MW:271.4;EXA:- +CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:- : -<-30,Ph,4=Ph,@10,\,O,!,??,!,//O,!,N,/!,! +<30,Ph,@3,\,!Ph,{4,11}:/Cl,7:/OH^30,7:/Ph+({3,5}:N)^-30 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:- +CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:- : -<30,Ph,5:/NO2,@1,\,//O,!,O,!?!,@3,\,//O,!,O,!?! +<30,Ph,@3,\,O,!5,S,!,?O!,N?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Norflurazon;MW:303.7;EXA:- +CAT:pesticide;EN:Fensulfothion;MW:308.35;EXA:- : -<30,?6,{1,5}=dl,{4,5}:N,1:/NH!,3://O,2:/Cl,@4,\,Ph,-4:/CF3 +<30,!2,O!,P,//S,/O!2^160>rl,!,O,!Ph,-3:/S+?O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Paclobutrazole;MW:293.795;EXA:- +CAT:pesticide;EN:Fenitrothion;MW:277.23;EXA:- : -<30,Ph,6:/Cl,@3,\,!2,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<-30,!O!,P,//S,/O!^160,!,O,!Ph,-4:/_,-3:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Picolinafen;MW:376.331;EXA:- +CAT:pesticide;EN:Parathion-methyl;MW:263.2;EXA:- : -<30,Ph,5:/CF3,@3,\,O,!,|,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F +<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bitertanol;MW:337.4;EXA:- +CAT:pesticide;EN:Parathion;MW:291.3;EXA:- : -<30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N +<30,!2,O!,P,//S,/O!2^160>rl,!,O,!Ph,-3:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bifenox;MW:342.14;EXA:- +CAT:pesticide;EN:Fenthion;MW:278.33;EXA:- : -<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2 +<-30,!O!,P,//S,/O!^160,!O!,|,Ph,3:/_,4:/S! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:- +CAT:pesticide;EN:Butamifos;MW:332.36;EXA:- : -<-30,?3,{2^-35,2'^35}:*/_, - @1,\,!~dl,/Cl,!,CF3,@3,\,//O,!,O,!,-60,Ph,-1:/_,-2:/Ph +<-30,!2,?!,NH!,P,//S,/O!2^170>rl,!O!,|,Ph,2:/NO2,5:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Piperophos;MW:353.48;EXA:- +CAT:pesticide;EN:Phenthoate;MW:320.358;EXA:- : -<-30,!3,O,!,P,//S,/O!?!^160>rl,!,S,!2,//O,!,|,?6,1:N,6:/_ +<-30,!O!,P,//S,/O!^160,!,S,!,/Ph,!,?O!,O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyraclofos;MW:360.80;EXA:- +CAT:pesticide;EN:Prothyophos;MW:329.18;EXA:- : -<30,!2,O,!,P,//O,/S!3^160>rl,!,O,!, - <-12,|,?5,{1,4}=dl,{3,4}:N,@-3,-12,|,Ph,4:/Cl +<-30,!3,O!,P,//S,/O!2^160>rl,!O!,Ph,{-5,-3}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyrazophos;MW:373.37;EXA:- +CAT:pesticide;EN:Propaphos;MW:304.343;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 +<-30,!3,O!,P,//O,/O!3^160>rl,!O!,Ph,-3:/S! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:- +CAT:pesticide;EN:Profenofos;MW:373.6;EXA:- : -<30,Ph,6:/Cl,4:/F,@3,\,|,?5,{1,4}=dl,{2,3}:N,-3:/_,5:/Cl, - @-2,\,O,!,/F,!,F,@$1,\,O,!2,//O,!,O,!2 +<30,!2,O!,P,//S,/O!3^160>rl,!,O,!Ph,-5:/Cl,-3:/Br ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyridaben;MW:364.9;EXA:- +CAT:pesticide;EN:Bromophos;MW:365.99;EXA:- : -<30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl,@-4,\,S,!2,|,Ph,4:/??! +<-30,!O!, P,//S,/O!^160,!O!,|,Ph,{3,6}:/Cl,4:/Br ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:- +CAT:pesticide;EN:Phosalone;MW:367.80;EXA:- : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph +<30,!2,O!,P,//S,/O!2^160>rl,!,S,!2,|,?5,4=Ph,4=dr,1:N,2://O,3:O,8:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyributicarb;MW:330.4;EXA:- +CAT:pesticide;EN:Phosmet;MW:317.32;EXA:- : -<30,Ph,5:/??!,@3,\,//O,!,S,!,N,?!,|,Ph,2:N,3:/O! +<-30,!O!,P,//S,/O!^160,!,S,!2,|,?5,3=Ph2,1:N,{2,5}://O ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:- +CAT:pesticide;EN:Phorate;MW:260.4;EXA:- : -<30,Ph,@5,\,O,!,Ph,@-3,\,O,!2,?!,O,-60,|,Ph,2:N +<30,!2,O!,P,//S,!,S,!2,S,!2,4:/O!2^160>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:- +CAT:pesticide;EN:Malathion;MW:330.35;EXA:- : -<30,Ph,2:/OCO!,@5,\,/_,!!,N,!,O,!,@3,\,O,!,|,Ph,{2,6}:N,{3,5}:/O! +<-30,!O!,P,//S,/O!^160,!,S,!,/!?O!+O!2`1,!,?O!,O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:- +CAT:pesticide;EN:Methidathion;MW:302.32;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/_,@-4,\,N,/!,!2 +<-30,!O!,P,//S,/O!^160,!,S,!2,|,?5,4=dl,{1,5}:N,3:S,2://O,4:/O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyrimethanil;MW:199.257;EXA:- +CAT:pesticide;EN:Mevinphos;MW:224.15;EXA:- : -<30,Ph,@3,\,NH,!,|,Ph,{2,6}:N,{3,5}:/_ +<-30,!O!,P,//O,/O!^160,!,O,!?,!!,!,?O!,O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:- +CAT:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:- : -<30,Ph,3=?6,10:N,9://O,11--4=?5 +<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,Ph,6:N,{2,4,5}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Vinclozolin;MW:286.108;EXA:- +CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:- : -<36,?5,3:N,5:O,{2,4}://O,1:/_^54,@1,-30,!!,@3,\,|,Ph,{3,5}:/Cl +<-30,!O!,P,//S,/O!^160>rl,!O!,|,Ph,6:N,{2,4,5}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fipronil;MW:437.2;EXA:- +CAT:pesticide;EN:Cadusafos;MW:270.386;EXA:- : -<30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, - @-2,\,S,//O,!,CF3 +<-30,!2,?!,S,!,P,//O,/O!2^160>rl,!,S,!?,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:- +CAT:pesticide;EN:Dimethoate;MW:229.25;EXA:- : -<30,!2,O,!,P,//O,/NH!?!^160,!,O,!,|,Ph,3:/_,4:/S! +<-30,!O!,P,//S,/O!^160,!,S,!2,//O,!NH! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:- +CAT:pesticide;EN:Tribufos;MW:314.50;EXA:- : -<30,Ph,@3,\,!,Ph,{4,11}:/Cl,7:/OH^30,@7,-30,|,Ph,{3,5}:N +<30,!4,S,!,P,//O,/S+!4^160>rl,!,S,!4 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenitrothion;MW:277.23;EXA:- +CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2 +<-30,!O!,P,//S,/O!^160,!O!,|,Ph,{2,6}:/Cl,4:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:- +CAT:pesticide;EN:Piperophos;MW:353.48;EXA:- : -<30,Ph,@3,\,O,!5,S,!,//O,!,N,?! +<-30,!3,O!,P,//S,/O+!?!^160>rl,!,S,!2,?O!,|,?6,1:N,6:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fensulfothion;MW:308.35;EXA:- +CAT:pesticide;EN:Pyraclofos;MW:360.80;EXA:- : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,@-3,\,S,//O,! +<30,!2,O!,P,//O,/S!3^160>rl,!O!, + <-12,|,?5,{1,4}=dl,{3,4}:N,@-3,-12,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenthion;MW:278.33;EXA:- +CAT:pesticide;EN:Pyrazophos;MW:373.37;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,4:/S! +<30,!2,O!,P,//S,/O!2^160>rl,!O!, + |,?5,3=?6,{2,5,7,9}=dl,{4,5,6}:N,7:/_,-2:/?O!+O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phenthoate;MW:320.358;EXA:- +CAT:pesticide;EN:EPN;MW:323.303;EXA:- +: +<30,!2,O!,P,//S,/Ph^170,!,O,!Ph,-3:/NO2 +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Anilofos;MW:367.9;EXA:- +: +<-30,!O!,P,//S,/O!^160,!,S,!2,?O!,N,/?!,!Ph,-3:/Cl +; +%------------------------------------------------------------------------------ +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: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,@3,\,O!,P,//S,/O!2>rl^160,!,S,!Ph +; +%------------------------------------------------------------------------------ +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,!,S,!,/Ph,!,//O,!,O,!2 +<-30,!O!,P,//S,/O!^160,!O!,|,Ph,{2,4}:N,5:/!,3:/O!2 +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Quinalphos;MW:298.30;EXA:- +: +<30,!,O!2,P,//S,/O!2^160>rl,!O!,|,Ph,3=Ph,{2,5}:N +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:- +: +<30,!2,O!,P,//O,/O!2^160>rl,!O!,/Ph+({2,4}:/Cl)`1,!!,!Cl +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:- +: +<-30,!O!,P,//S,/O!^160,!,O,!Ph,{-5,-3}:N,-2:/_,-4:/N?2+!2 +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Cyanophos;MW:243.22;EXA:- +: +<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/CN +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Dichlofenthion;MW:315.2;EXA:- +: +<30,!2,O!,P,//S,/O!2^160>rl,!,O,!Ph,{-5,-3}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fenvalerate;MW:419.91;EXA:- : -<30,Ph,6:/Cl,@3,\,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +<30,Ph,6:/Cl,@3,\,/?!,!,//O,!O!,/CN,!Ph,-4:/O+!Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fenpropathrin;MW:349.4;EXA:- : -<-30,?3,{1^35,2^-35}:*/_,{1^-35,2^35}:/*_, - @3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +<-30,?3,{1^35,2^-35}:*/_,{1^-35,2^35}:/*_,@3,\,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:- +CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:1 : -<30,?6,3:N,6:O,{1,5}:*/_,@3,\,!?,!2,|,Ph,4:/??! +<30,?6,3:N,6:O,{1,5}:*/_,@3,\,!?,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phthalide;MW:271.9;EXA:- +CAT:pesticide;EN:Phthalide;MW:271.9;EXA:1 : <30,Ph,3=?5,8:O,9://O,{1,2,5,6}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Butachlor;MW:311.85;EXA:- : -<30,!4,O,!2,N,!,//O,!2,Cl,@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:/_ +<30,!4,O!2,N,/Ph+({-1,-5}:/!)`1,!,?O!2,Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bupirimate;MW:316.42;EXA:- +CAT:pesticide;EN:Bupirimate;MW:316.42;EXA:1 : -<30,Ph,{4,6}:N,1:/_,@3,\,O,!,SOO,!,N,?!,2:/!3,@5,\,NH,!2 +<30,Ph,{4,6}:N,1:/_,@3,\,O!,S?O?O,!,N?!,2:/!3,5:/NH!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:- +CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:1 : -<-30,?6,{1,5}:N,1:/Ph,3:S,6://O,5:/?!,@4,\~dm,N,!,??! +<-30,?6,{1,5}:N,1:/Ph,3:S,6://O,5:/?!,4://N+!??! ; %------------------------------------------------------------------------------ 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!+Ph>rl,!?!,//O,!O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:- +CAT:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:1 : -<30,Ph,{4,6}:N,1:/CF3,5:/O!?!,@3,\,O,!2,Ph,@-1,\,|,!!,!,O,!,1:/COO! +<30,Ph,{4,6}:N,1:/CF3,5:/O+!?!,@3,\,O!2,Ph,@-1,\,|,!!,!O!,1:/?O!+O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fluquinconazole;MW:376.2;EXA:- +CAT:pesticide;EN:Fluquinconazole;MW:376.2;EXA:1 : <30,Ph,3=?6,8=dl,{7,9}:N,6:/F,10://O,@8,\, - |,?5,{2,4}=dl,{1,3,5}:N,@$9,\,|,Ph,{4,6}:/Cl + |,?5,{2,4}=dl,{1,3,5}:N,$9:/Ph+({4,6}:/Cl) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fludioxonil;MW:248.2;EXA:- +CAT:pesticide;EN:Fludioxonil;MW:248.2;EXA:1 : <30,Ph,5=?5,{7,9}:O,{8^-40,8^40}:/F,@4,\,|,?5,{2,5}=dl,-2:NH,-4:/CN ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Flucythrinate;MW:451.5;EXA:- +CAT:pesticide;EN:Flucythrinate;MW:451.5;EXA:1 : -<30,Ph,@6,\,O,!,/F,!,F,@3,\,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +<30,Ph,@6,\,O!,/F,!,F,@3,\,/?!,!,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Flutolanil;MW:323.3;EXA:- +CAT:pesticide;EN:Flutolanil;MW:323.3;EXA:1 : -<30,Ph,2:/CF3,@3,\,//O,!,NH,!,Ph,-1:/O!?! +<30,Ph,2:/CF3,@3,\,//O,!NH!,Ph,-1:/O+!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:- +CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:1 : -<30,Ph,5:/Cl,1:/CF3,@4,\,NH,!,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +<30,Ph,5:/Cl,1:/CF3,@4,\,NH!,/?!,!,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:- +CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:1 : <30,Ph,6:/F,3=?6,-1:O,-4:N,-3://O,@-4,\,!,!!!, @1,\,|,?5,3=?6,3=dr,1:N,{2,5}://O @@ -2014,42 +2085,32 @@ CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Pretilachlor;MW:311.85;EXA:- : -<30,Ph,{2,4}:/!,@3,\,N,!3,O,!3,@$7,\,//O,!2,Cl +<30,Ph,{2,4}:/!,@3,\,N,/?O!2+Cl`1,!3,O!3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Procymidone;MW:284.136;EXA:- : -?6,1:N,@3,&5,{2,6}://O,{3,5}:/_,@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 +?6,1:N,@3,&5,{2,6}://O,{3,5}:/_,1:/Ph+({3,5}:/Cl) ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Propachlor;MW:211.689;EXA:- : -<30,Ph,@3,\,N,/?!,!,//O,!2,Cl +<30,Ph,@3,\,N,/?!,!,?O!2,Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Propazine;MW:229.7;EXA:- +CAT:pesticide;EN:Propazine;MW:229.7;EXA:1 : -<30,Ph,{2,4,6}:N,5:/Cl,{1,3}:/NH!?! +<30,Ph,{2,4,6}:N,5:/Cl,{1,3}:/NH+!?! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Propanil;MW:218.077;EXA:- : -<30,Ph,{1,6}:/Cl,@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! +<30,Ph,{1,6}:/Cl,3:/NH!+?O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Propyzamide;MW:256.1;EXA:- +CAT:pesticide;EN:Propyzamide;MW:256.1;EXA:1 : -<30,Ph,{1,5}:/Cl,@3,\,//O,!,NH,!,??,!,!!! +<30,Ph,{1,5}:/Cl,@3,\,//O,!NH!,??,!,!!! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Propiconazole;MW:342.22;EXA:- @@ -2059,42 +2120,32 @@ CAT:pesticide;EN:Propiconazole;MW:342.22;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:- : -<18,?5,2://O,3:*\^-12,!4,@4,\*,!,//O,!,O,!3 +<18,?5,2://O,3:*/!4^-12,4:/*!?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:- +CAT:pesticide;EN:Bromacil;MW:261.119;EXA:1 : <30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,3:/?!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Prometryn;MW:241.4;EXA:- : -<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!?! +<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH+!?! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Bromobutide;MW:312.2;EXA:- : -<30,Ph,@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 +<30,Ph,@3,\,??,!NH!,?O!,/Br,!??! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Bromopropylate;MW:428.12;EXA:- : -<30,Ph,@3,\,!,Ph,{6,11}:/Br,7:/OH^-45,@7,30,//O,!,O,-60,?! +<30,Ph,@3,\,!Ph,{6,11}:/Br,7:/OH^-45,@7,30,?O!,O,-60,?! ; %------------------------------------------------------------------------------ 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,{-3,-1}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Hexazinone;MW:252.31;EXA:- @@ -2104,23 +2155,22 @@ 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,/Ph+({-5,-1}:/_),!?!,?O,!O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Benoxacor;MW:260.1;EXA:- : -<90,Ph,3=?6,7:N,10:O,8:/_,@7,\,//O,!,/Cl,!,Cl +<90,Ph,3=?6,7:N,10:O,8:/_,@7,\,?O!,?Cl,!Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:- +CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:1 : <30,?6`1.3,3=?5,{6,8}=dl,@2,210~wf`1.5,&5~wb,{1,2,5,6,9,10^-210,10^-150}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Permethrin;MW:391.30;EXA:- : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/Cl,!,Cl, - @3,\,//O,!,O,!2,Ph,@-4,\,O,-60,Ph +<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/Cl,!Cl,@3,\,?O!,O!2,Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Penconazole;MW:284.184;EXA:- @@ -2133,90 +2183,59 @@ CAT:pesticide;EN:Pendimethalin;MW:281.3;EXA:- <30,Ph,{3,5}:/NO2,{1,2}:/_,@4,\,NH,!?,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Benfluralin;MW:335.3;EXA:- -: -<30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!,!4 -; -%------------------------------------------------------------------------------ -CAT:pesticide;EN:Benfuresate;MW:256.3;EXA:- -: -<30,Ph,3=?5,7:O,9:??,@6,\,O,!,SOO,!2 -; -%------------------------------------------------------------------------------ -CAT:pesticide;EN:Bensulide;MW:397.5;EXA:- +CAT:pesticide;EN:Benfluralin;MW:335.3;EXA:1 : -<30,!?!,O,!,P,//S,/O!?!^160>rl,!,S,!3,NH,!,SOO,!,Ph +<30,Ph,{1,3}:/NO2,5:/CF3,2:/N?2+!4 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phosalone;MW:367.80;EXA:- +CAT:pesticide;EN:Benfuresate;MW:256.3;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,|,?5,4=Ph,4=dr,1:N,2://O,3:O,8:/Cl +<30,Ph,3=?5,7:O,9:??,@6,\,O!,S?O?O,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phosmet;MW:317.32;EXA:- +CAT:pesticide;EN:Bensulide;MW:397.5;EXA:1 : -<-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,@5,\`1,!,//O,!,O,!2 +<30,!?!,O!,P,//S,/O+!?!^160>rl,!,S,!3,NH!,S?O?O,!Ph ; %------------------------------------------------------------------------------ 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 -; -%------------------------------------------------------------------------------ -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! +<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!,/CN^30,/Ph+(4:/Cl)^-30,!4 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Methoxychlor;MW:345.644;EXA:- : -<30,Ph,@3,\,!,Ph,{6,11}:/O!,7:/CCl3 +<30,Ph,@3,\,!Ph,{6,11}:/O!,7:/CCl3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Metolachlor;MW:283.8;EXA:- : -<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,!?,!!,!,//O,!,O,! +<30,Ph,5:/!,3:/_,@4,\,N,/?!2+O!,!,?O!2,Cl ; %------------------------------------------------------------------------------ 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}:/?O!+O!2,@4,-24,Ph,{-3,-1}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Mepronil;MW:269.3;EXA:- : -<30,Ph,2:/_,@3,\,//O,!,NH,!,|,Ph,5:/O!?! +<30,Ph,2:/_,@3,\,//O,!NH!,Ph,-2:/O+!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Molinate;MW:187.3;EXA:- +CAT:pesticide;EN:Molinate;MW:187.3;EXA:1 : -<47,?7,3:N,@3,\,//O,!,S,!2 +<47,?7,3:N,@3,\,?O!,S!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:- +CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,?!,@3,\,//O,!,O,!2, - |,?5,{3,5}=dl,2:O,@3,\,!,Ph +<-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:- @@ -2224,132 +2243,132 @@ 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:- +CAT:pesticide;EN:Halfenprox;MW:477.4;EXA:1 : -<30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!2,Ph,@-2,\,O,60,Ph +<30,Ph,@6,\,O!,/F^35,/F^-35,!,Br,@3,\,!??!,O!2,Ph,-2:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Paraquat;MW:257.16;EXA:- +CAT:pesticide;EN:Paraquat;MW:257.16;EXA:1 : -Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@1,@(0,1.2),Cl,n_^15, +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:- +CAT:pesticide;EN:Oxine-Copper;MW:351.852;EXA:1 : -Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,@4,&12~vf,@23,&12~vf +Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,Ph,-2=Ph,10:N,@4,&12~vf,@23,&12~vf ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:- +CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:1 : <26,?7,7=?6[13],@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:- +CAT:pesticide;EN:Uniconazole-P;MW:291.779;EXA:1 : -<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!??!,@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 +<-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:- +CAT:pesticide;EN:Azoxystorbin;MW:403.394;EXA:1 : -<30,Ph,2:/CN,@3,\,O,!,Ph,{-1,-3}:N,@-4,\,O,!,Ph,@-5,\,//!O!,!,//O,!,O,! +<30,Ph,2:/CN,@3,\,O,!Ph,{-1,-3}:N,@-4,\,O,!Ph,@-5,\,//!O!,!,?O!,O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Aramite;MW:334.859;EXA:- : -<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,!,??,!,!!,N,!,O,!,//O,!,NH,! +<-30,!,S,!,??,!,!!,N,!O!,//O,!NH! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Aldoxycarb;MW:222.3;EXA:- : -<30,!,//O,!,NH,!,O,!,N,!!,!,??,!,SOO,! +<30,!,//O,!NH!,O!,N,!!,!,??,!,S?O?O,! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Isoxaflutole;MW:359.319;EXA:- : -<30,Ph,6:/CF3,@4,\,SOO,!,@3,\`1,//O,!`1,<-12,|,?5,{1,4}=dl,3:O,4:N,2:/?3 +<30,Ph,6:/CF3,@4,\,S?O?O,!,@3,\`1,//O,!`1,<-12,|,?5,{1,4}=dl,3:O,4:N,2:/?3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Iprovalicarb;MW:320.4;EXA:- : -<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:- +CAT:pesticide;EN:Imazalil;MW:297.2;EXA:1 : -<-30,!2,O,!2,!!,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl +<-30,!,/Ph+({4,6}:/Cl),!,O!2,!!,@1,60,|,?5,{2,4}=dl,{1,3}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Imidacloprid;MW:255.662;EXA:- +CAT:pesticide;EN:Imidacloprid;MW:255.662;EXA:1 : -<30,Ph,1:N,6:/Cl,@3,\,!,|,?5,1:N,3:NH,@2,\\,N,!,NO2 +<30,Ph,1:N,6:/Cl,@3,\,!,|,?5,1:N,3:NH,2://N+!NO2 ; %------------------------------------------------------------------------------ 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,-2:/Cl,@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,@-3,\,O,!,CF3 +<-6,Ph,3=?5,9=?6,15=dl,10:O,{12,13}:N,1:/Cl,8`1^-54:/?O!+O!, + @12,\,?O!,N,/?O!+O!,!Ph,-3:/O!+CF3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Oxamyl;MW:219.3;EXA:- : -<-30,!,N,?!,//O,!,/S!,!!,N,!,O,!,//O,!,NH,! +<-30,!,N?!,?O!,/S!,!!,N,!O!,?O!,NH! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Oryzalin;MW:346.4;EXA:- : -<30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3 +<30,Ph,{1,3}:/NO2,5:/S?O?O+!NH2,2:/N?2+!3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Carbaryl;MW:201.22;EXA:- : -<30,Ph,5=Ph,@4,\,//O,!,O,!,NH,! +<30,Ph,5=Ph,@4,\,//O,!O!,NH! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Carpropamid;MW:334.665;EXA:- : -<-30,?3,1:/_,{2^-35,2'^35}:*/Cl,3^70:/!,@3,\,//O,!,NH,!?!,Ph,-3:/Cl +<-30,?3,1:/_,{2^-35,2'^35}:*/Cl,3^70:/!,@3,\,?O!,NH,!?!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Cumyluron;MW:302.802;EXA:- : -<30,Ph,@4,\,??,!,NH,!,//O,!,NH,!2,|,Ph,6:/Cl +<30,Ph,@4,\,??,!NH!,?O!,NH,!2,Ph,-1:/Cl ; %------------------------------------------------------------------------------ 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:- +CAT:pesticide;EN:Clotianidin;MW:249.673;EXA:1 : -<6,?5,{3,5}=dl,2:S,5:N,1:/Cl,@3,\,!,NH,!,/NH!,!!,N,!,NO2 +<6,?5,{3,5}=dl,2:S,5:N,1:/Cl,@3,\,!NH!,/NH!,!!,N,!NO2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Chromafenozide;MW:394.515;EXA:- : -<30,?6,3=?6,5:O,{7,9,11}=dl,7:/_,@8,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ +<30,?6,3=?6,5:O,{7,9,11}=dl,7:/_,@8,\,//O,!NH!,N,/??!,!,//O,!Ph,{-4,-3}:/_ ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Clomeprop;MW:324.2;EXA:- : -<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:- @@ -2359,37 +2378,37 @@ 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,\,S?O?O,!,N?!,5:/Ph+(4:/_) ; %------------------------------------------------------------------------------ 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,\\,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:- : -<30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,Ph,-3:/Cl +<30,Ph,{2,4}:/F,@3,\,//O,!NH!,//O,!NH!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Cyprodinil;MW:225.295;EXA:- : -<30,Ph,{2,4}:N,5:/_,1:/?3,@3,\,NH,!,Ph +<30,Ph,{2,4}:N,5:/_,1:/?3,3:/NH!+Ph ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Simeconazole;MW:293.417;EXA:- : -<36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,??!,@7,-30,Ph,-3:/F +<36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,??!,7:/Ph+(4:/F)^-30, ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:- @@ -2399,27 +2418,27 @@ CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Dimethomorph;MW:387.86;EXA:- : -<30,?6,1:O,4:N,@4,\,//O,!,!!`1,!,|,Ph,{4,5}:/O!,||,@9,\,Ph,-3:/Cl +<30,?6,1:O,4:N,@4,\,?O!,!!`1,/Ph+(4:/Cl),!,|,Ph,{4,5}:/O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Silafluofen;MW:408.588;EXA:- : -<30,Ph,@5,\,O,!,Ph,-1:/F,@10,\,!3,Si,??,!,Ph,-3:/O!2 +<30,Ph,@5,\,O,!Ph,-1:/F,@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 +<-30,!?!,N,!,?O!,S,!2,!!,!Cl,3:/?!,7:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Daimuron;MW:268.4;EXA:- : -<30,Ph,@4,\,??,!,NH,!,//O,!,NH,!,Ph,-3:/_ +<30,Ph,@4,\,??,!NH!,//O,!NH!,Ph,-3:/_ ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Thiacloprid;MW:252.72;EXA:- : -<30,Ph,1:N,6:/Cl,@3,\,!,<-12,|,?5,1:N,3:S,@-4,\\,N,!,CN +<30,Ph,1:N,6:/Cl,@3,\,!,<-12,|,?5,1:N,3:S,-4://N+!CN ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Thiabendazole;MW:201.247;EXA:- @@ -2429,22 +2448,22 @@ CAT:pesticide;EN:Thiabendazole;MW:201.247;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Thiamethoxam;MW:291.71;EXA:- : -<30,?6,2:O,{4,6}:N,6:/_,@5,\\,N,!,NO2,@4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl +<30,?6,2:O,{4,6}:N,6:/_,@5,\\,N,!NO2,@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:/??!,@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:- : -<30,Ph,6:/!,@3,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ +<30,Ph,6:/!,@3,\,//O,!NH!,N,/??!,!,//O,!Ph,{-4,-2}:/_ ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Teflubenzuron;MW:381.1;EXA:- : -<30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,|,Ph,{3,5}:/Cl,{4,6}:/F +<30,Ph,{2,4}:/F,@3,\,//O,!NH!,//O,!NH!,|,Ph,{3,5}:/Cl,{4,6}:/F ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Tridemorph;MW:297.5;EXA:- @@ -2454,76 +2473,76 @@ CAT:pesticide;EN:Tridemorph;MW:297.5;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Triflumuron;MW:358.701;EXA:- : -<30,Ph,4:/Cl,@3,\,//O,!,NH,!,//O,!,NH,!,|,Ph,@5,\,O,!,CF3 +<30,Ph,4:/Cl,@3,\,//O,!NH!,//O,!NH!,Ph,-2:/O!+CF3 ; %------------------------------------------------------------------------------ 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:- : -<30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!, - Ph,-4:/Cl,@-3,\,O,!,/F^-35,/F^35,!,/F,!,O,!,CF3 +<30,Ph,{2,4}:/F,@3,\,//O,!NH!,//O,!NH!, + Ph,-4:/Cl,@-3,\,O!,/F^-35,/F^35,!,/F,!O!,CF3 ; %------------------------------------------------------------------------------ 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! +<30,Ph,@3,\,!O!,<12,|,?5,{2,5}=dl,{4,5}:N, + @4,12,Ph,-3:/Cl,||,@2,\,N,/O!,!?O,!O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Pirimicarb;MW:238.291;EXA:- : -<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:- : -<30,Ph,@5,\,O,!,Ph,@-3,\,O,!3,NH,!,//O,!,O,!2 +<30,Ph,@5,\,O,!Ph,@-3,\,O!3,NH!,?O!,O!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fenobucarb;MW:207.3;EXA:- : -<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,\,/_,!!,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:/*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,\,!!,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4 +<-6,?5,{3,5}=db,{1,2}:N,{2,5}:/_,@3,-15,O,!Ph, + @4,\,!!,N,!,O,!2,Ph,@-3,\,//O,-60,O,!4 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Phenmedipham;MW:300.32;EXA:- : -<30,Ph,5:/_,@3,\,NH,!,//O,!,O,!,Ph,@-4,\,NH,!,//O,!,O! +<30,Ph,5:/_,@3,\,NH!,?O!,O,!Ph,-4:/NH!+?O!+O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Butafenacil;MW:474.817;EXA:- : -<30,?6,6=dl,{3,5}:N,{2,4}://O,5:/_,6:/CF3, - @3,\,Ph,-3:/Cl,@-2,\,//O,!,O,!,??,!,//O,!,O,!2,!! +<30,?6,6=dl,{3,5}:N,{2,4}://O,6:/CF3, + 3:/Ph+(4:/Cl),@-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,@3,\,O,!,-60,//O,!,N,/?!,!,|,Ph,4:/F +<6,?5,{2,5}=dl,{1,2}:N,4:S,5:/CF3,@3,\,O!,-60,?O!,N,/?!,!Ph,-3:/F ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Flufenoxuron;MW:488.77;EXA:- : -<30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,Ph,-1:/F,@-3,\,O,!,|,Ph,4:/CF3,6:/Cl +<30,Ph,{2,4}:/F,@3,\,//O,!NH!,//O,!NH!,Ph,-1:/F,@-3,\,O,!Ph,-3:/CF3,-1:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fluridone;MW:329.3;EXA:- @@ -2534,79 +2553,79 @@ CAT:pesticide;EN:Fluridone;MW:329.3;EXA:- CAT:pesticide;EN:Propaquizafop;MW:443.884;EXA:- : <90,Ph,3=?6,{8,10}=dl,{7,10}:N,1:/Cl, - @8,\,O,!,|,Ph,@4,\,O,|,!2,//O,!,O,!,-60,!,O,-60,N,-60~dr,!,{2,9}:/_ + @8,\,O,!Ph,@-3,\,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,@3,\,//O,!,NH,!,//O,!,NH,!, - |,Ph,{3,5}:/Cl,@4,\,O,!,/F^-35,/F^35,!,/F,!,F +<30,Ph,{2,4}:/F,@3,\,//O,!NH!,//O,!NH!, + |,Ph,{3,5}:/Cl,@4,\,O!,/F^-35,/F^35,!,/F,!F ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Hexathiazox;MW:352.877;EXA:- : -<30,?6,@3,\,NH,!,//O,!,<-24,|,?5,1:N,3:S,2://O,5:/_,@4,\,Ph,-3:/Cl +<30,?6,@3,\,NH!,?O!,<-24,|,?5,1:N,3:S,2://O,5:/_,4:/Ph+(4:/Cl) ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Pencycuron;MW:328.84;EXA:- : -<30,Ph,6:/Cl,@3,\,!,N,/?5,!,//O,!,NH,!,Ph +<30,Ph,6:/Cl,@3,\,!N,/?5,!,//O,!NH!,Ph ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Bendiocarb;MW:223.228;EXA:- : -<30,Ph,5=?5,{7,9}:O,8:??,@4,\,O,!,//O,!,NH! +<30,Ph,5=?5,{7,9}:O,8:??,@4,\,O!,//O,!NH! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Pentoxazone;MW:353.774;EXA:- : -<66,?5,5://?!,1:O,3:N,{2,4}://O,@3,\,|,Ph,4:/Cl,6:/F,@3,\,O,!,?5 +<66,?5,5://?!,1:O,3:N,{2,4}://O,@3,\,|,Ph,4:/Cl,6:/F,3:/O!+?5 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Boscalid;MW:343.21;EXA:- : -<30,Ph,5:N,4:/Cl,@3,\,//O,!,NH,!,Ph,@-1,\,Ph,-3:/Cl +<30,Ph,5:N,4:/Cl,@3,\,//O,!NH!,Ph,-1:/Ph+(4:/Cl) ; %------------------------------------------------------------------------------ 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:- : -<30,Ph,2:/_,1:/O!,@3,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ +<30,Ph,2:/_,1:/O!,@3,\,//O,!NH!,N,/??!,!,//O,!Ph,{-4,-2}:/_ ; %------------------------------------------------------------------------------ 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:- : <30,Ph,{2,4}:/F, - @3,\,//O,!,NH,!,//O,!,NH,!,Ph,{-1,-4}:/Cl,@-3,\,O,!,/F^35,/F^-35,!,/F,!,CF3 + @3,\,//O,!NH!,//O,!NH!,Ph,{-1,-4}:/Cl,@-3,\,O!,/F^35,/F^-35,!,/F,!,CF3 ; %****************************************************************************** CAT:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,//O,! +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,?O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{1,3}=dl,2:N,5:S +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,?5,{1,3}=dl,2:N,5:S ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:- @@ -2616,12 +2635,12 @@ CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,Ph,{-5,-1}:N ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Levamisole;MW:204.29;EXA:- : -?5,3=?5,6=dl,2:S,{4,6}:N,@7,\,Ph +?5,3=?5,6=dl,2:S,{4,6}:N,7:/Ph ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:239.29;EXA:- @@ -2631,39 +2650,39 @@ CAT:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:239.29;EXA %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,6:N +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,Ph,-1:N ; %------------------------------------------------------------------------------ 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:/_ + 1:/?6+(1:N)+(4:N?) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,Ph,{-5,-1}:N,-4:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Trimethoprim;MW:290.323;EXA:- : -<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! +<30,Ph,{1,5}:N,{2,6}:/NH2,3:/!Ph+({4,5,6}:/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:/_,@1,\,|,?6,{1,4}:N,4:/_ + 6:/F,9:/COOH,10://O,13:/_,1:/?6+(1:N)+(4:N?) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:- : -<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:NH +<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,1:/?6+(1:N)+(4:NH) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:- : -<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/! +<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,1:/?6+(1:N)+(4:N?2) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Danofloxacin;MW:357.385;EXA:- @@ -2679,7 +2698,7 @@ CAT:antibacterial;EN:Ormetoprim;MW:274.324;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,Ph,{2,4}:N,{3,5}:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- @@ -2690,38 +2709,37 @@ CAT:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/O! +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,Ph,{5,6}:N,4:/O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:- : -<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+(4:/F) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Difloxacin;MW:399.398;EXA:- : -<30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/_, - ||,@7,\,Ph,-3:/F +<30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O,7:/Ph+(4:/F),1:/?6+(1:N)+(4:N?) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,3:/O! +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,Ph,{2,4}:N,3:/O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/Cl +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,Ph,{5,6}:N,4:/Cl ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O! +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,Ph,{4,6}:N,{2,3}:/O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_ +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,?5,{2,5}=dl,4:O,5:N,3:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Pirimethamin;MW:248.714;EXA:- @@ -2731,7 +2749,7 @@ CAT:antibacterial;EN:Pirimethamin;MW:248.714;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Oxibendazole;MW:249.27;EXA:- : -<30,Ph,-4=?5,9=dl,7:NH,9:N,1:/O!3,@8,\,NH,!,COOH +<30,Ph,-4=?5,9=dl,7:NH,9:N,1:/O!3,8:/NH!+COOH ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:- @@ -2741,22 +2759,22 @@ CAT:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfabenzamide;MW:276.31;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,//O,!,Ph +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,//O,!Ph ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Ethopabate;MW:237.255;EXA:- : -<30,Ph,1:/NHCO!,3:/O!2,4:/COO! +<30,Ph,1:/NH!+?O!,3:/O!2,4:/?O!+O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/O! +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,Ph,{2,4}:N,{3,5}:/O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfaquinoxaline;MW:300.337;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,3=Ph,{2,5}:N +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,Ph,-4=Ph,{-5,-2}:N ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:- @@ -2766,7 +2784,7 @@ CAT:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Flubendazole;MW:313.288;EXA:- : -<30,Ph,-4=?5,9=dl,7:NH,9:N,@1,\,O,!,Ph,@8,\,NH,!,COO! +<30,Ph,-4=?5,9=dl,7:NH,9:N,@1,\,O,!Ph,8:/NH!+?O!+O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:- @@ -2776,70 +2794,70 @@ CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:- %------------------------------------------------------------------------------ 34;CAT:antibacterial;EN:Sulfanitran;MW:335.334;EXA:- : -<30,Ph,@1,\,NH,!,//O,!,@4,\,SOO,!,NH,!,|,Ph,4:/NO2 +<30,Ph,@1,\,NH!,?O!,@4,\,S?O?O,!NH!,Ph,-3:/NO2 ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Xylazine;MW:220.334;EXA:- : -<30,?6,3=dl,2:S,4:N,@3,\,NH,!,|,Ph,{2,6}:/_ +<30,?6,3=dl,2:S,4:N,@3,\,NH!,Ph,{-5,-1}:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Famphur;MW:325.3;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,Ph,@-3,\,SOO,!,N!,! +<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/S?O?O!+N?! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Lincomycin;MW:406.54;EXA:1 : <6,?5,5:N,5:*/_,2:*/!2, - @3,\*,//O,!,NH,!,!~wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!,@8,-30,/_,60,OH + @3,\*,//O,!NH!,!~wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!,8:/?!+OH^-30>lr ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:- : -<18,?5,{2,5}=dl,2:N,4:S,3:/NHCO!,5:/NO2 +<18,?5,{2,5}=dl,2:N,4:S,3:/NH!+?O!,5:/NO2 ; %------------------------------------------------------------------------------ -CAT:antibacterial;EN:Chlorsulron;MW:357.77;EXA:- +CAT:antibacterial;EN:Chlorsulon;MW:380.66;EXA:- : -<30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl +<30,Ph,6:/NH2,{1,3}:/S?O?O+!NH2,@4,\,/Cl,60~dl,/Cl,!Cl ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Florfenicol;MW:358.21;EXA:- : -<30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!F,!,NH,!,//O,!,/Cl,!,Cl +<30,Ph,1:/S?O?O!,@4,\,/OH,!,/!F,!NH!,?O!,/Cl,!Cl ; %------------------------------------------------------------------------------ -CAT:antibacterial;EN:Thiamphenicol;MW:355;EXA:- +CAT:antibacterial;EN:Thiamphenicol;MW:356.22;EXA:- : -<30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl +<30,Ph,1:/S?O?O!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,?O!,/Cl,!Cl ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:- : -<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +<30,Ph,{1,3}:/Cl,6:/O!2+!!!,@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,@4,\,??,!,|,Ph,{3,5}:/Cl +<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!Ph,{-4,-2}:/Cl ; %****************************************************************************** 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,\,!,/*_^-40,*/OH^20,!,//O,!1,OH, + ?6,@-4,?6,@6,\,!,/*_^-40,*/OH^20,!,?O!,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,@-3,\,O,!,Ph,@-4,\,O,!,Ph,@-3,\,&1, +<-30,#1,!12,{1,3,12}=zf,7=wf,60,60,Ph,@-3,\,O,!Ph,@-4,\,O,!Ph,@-3,\,&1, @7,&26,@$1,60,60,NH,60,-60,Ph,@-1,\,Ph,@-2,&4,##, {36,3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180,7'^-60,10'^60,14'^60,35^-60}:*/H, {41,43,46}:/OH,{14,35'}:*/OH,{17,34^15}:/Cl,38^180:*/COOH, - @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, + @10,*\^-60,60,?O!,NH2,@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, ; diff --git a/graphics/mcf2graph/mcf2graph.mp b/graphics/mcf2graph/mcf2graph.mp index cf2eb5683f..cffbaa6fe6 100644 --- a/graphics/mcf2graph/mcf2graph.mp +++ b/graphics/mcf2graph/mcf2graph.mp @@ -1,5 +1,5 @@ -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 5.02 Copyright (c) 2013-2023 Akira Yamaji +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% mcf2graph ver 5.10 Copyright (c) 2013-2024 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, @@ -15,71 +15,64 @@ % AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, % DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, % OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%------------------------------------------------------------------------------------------------- % mcf2graph is MetaPost macro package convert Molecular Coding Format(MCF) to graphic file % sgv/eps/png/mdl molfile -%-------------------------------------------------------------------------------------------------- +%------------------------------------------------------------------------------------------------- % This package is located at : http://www.ctan.org/pkg/mcf2graph % Suggestion or request mail to : mcf2graph@gmail.com -%-------------------------------------------------------------------------------------------------- -% Set outputformat to "svg" (.svg) : mpost FILENAME *default -% Set outputformat to "png" (.png) : mpost -s ahangle=1 FILENAME -% Set outputformat to "eps" (.eps) : mpost -s ahangle=2 FILENAME -% Set outputformat to "eps" (.mps) : mpost -s ahangle=3 FILENAME -% Set output MOL file (V2000) : mpost -s ahlength=5 FILENAME -% Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME -% Set output report : mpost -s ahlength=7 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -message "* This is mcf2graph ver 5.02 2023.05.28"; +message "* This is mcf2graph ver 5.10 2024.01.03"; 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[], +numeric save_num[],pcode_com[][],pcode_par[][],pcode_cnt[],tbl_atom[],tbl_group[][],tbl_atom_wt[], tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[],mc_indent[],op_indent[],ex_indent[], - ad_indent[],unit_lines[],info[]; -string row[][],save_str[],tbl_atom_str[],str_tbl[],arg_s[],mc[],ex[],ad[],op[],tag[], - lib_tag[][],lib_val[][],mc,ex,ad,op,aux_delimiter,default_library,sC,sI,sS,sT,sV, - EN,FM,MW,MI,CAT,JN,CAS,USE,EXA,EXB, - file_input,file_output,default_temp_file,mpfont,atomfont,tempc,temps,blanks; + ad_indent[],unit_lines[],info[],tbl_asc[],lenw[]; +string row[][],save_str[],tbl_atom_str[],str_tbl[],arg_s[],mc[],ex[],ad[],op[],tag[],rw[], + lib_tag[][],lib_val[][],mc,ex,ad,op,aux_delimiter,default_library,EN,FM,MW,MI,CAT,JN,CAS, + USE,EXA,EXB,file_input,file_output,default_temp_file,mpfont,atomfont,tempc,temps,blanks, + sC,sI,sS,sT,sV,forbiddens; pair save_pair[],msize,mposition,fsize,fmargin,dum,save_mposition; %------------------------------------------------------------------------------------------------- -fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_expand:=sw_frame:=sw_trimming:=sw_ext_all:=sw_abbreviate:=0; -sw_comment:=sw_output:=sw_numbering:=tag_cnt:=0; numbering_start:=1; numbering_end:=4095; +fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_frame:=sw_trimming:=sw_ext_all:=sw_abbreviate:=sw_expand:=0; +sw_comment:=sw_output:=sw_numbering:=tag_cnt:=rw_cnt:=pcode_all:=0; +numbering_start:=1; numbering_end:=4095; %------------------------------------------------------------------------------------------------- -aux_delimiter:=";"; blanks:= " "; dum:=(-4091,0); +aux_delimiter:=";"; blanks:= " "; forbiddens:=" &()[]{}^=;!'+,`~"; dum:=(-4091,0); for s="No","EN","JN","MW","MI","FM","CAT","CAS","USE","EXA","EXB": tag[incr tag_cnt]:=s; endfor -Fig:=1; Mcode:=2; Calc:=4; Info:=8; Table:=16; Report:=32; MOL2k:=64; MOL3k:=128; +MW_n:=0; Fig:=1; Mcode:=2; Calc:=4; Info:=8; Table:=16; Report:=32; MOL2k:=64; MOL3k:=128; Atom:=8; Bond:=16; Group:=32; Mol:=64; Outside:=1; Inside:=2; Bothside:=Outside+Inside; %------------------------------------------------------------------------------------------------- -a_prn_s:=ASCII("("); a_prn_e:=ASCII(")"); a_brc_s:=ASCII("{"); a_brc_e:=ASCII("}"); -a_brk_s:=ASCII("["); a_brk_e:=ASCII("]"); a_cmm:=ASCII(","); a_equ:=ASCII("="); -a_ast:=ASCII("*"); a_sls:=ASCII("/"); a_gtn:=ASCII("<"); a_ltn:=ASCII(">"); a_and:=ASCII("&"); -a_dol:=ASCII("$"); a_hsh:=ASCII("#"); a_hat:=ASCII("^"); a_tld:=ASCII("~"); a_bqt:=ASCII("`"); -a_cln:=ASCII(":"); a_amk:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); a_qut:=ASCII("'"); -a_bar:=ASCII("|"); a_plus:=ASCII("+"); a_minus:=ASCII("-"); +PRS:=ASCII("(");PRE:=ASCII(")");BRS:=ASCII("{");BRE:=ASCII("}");BKS:=ASCII("[");BKE:=ASCII("]"); +CMA:=ASCII(",");EQU:=ASCII("=");AST:=ASCII("*");SLS:=ASCII("/");GTN:=ASCII("<");LTN:=ASCII(">"); +AMP:=ASCII("&");HSH:=ASCII("#");HAT:=ASCII("^");TLD:=ASCII("~");BQT:=ASCII("`");CLN:=ASCII(":"); +AMK:=ASCII("@");QUT:=ASCII("'");BAR:=ASCII("|");PLS:=ASCII("+");MIS:=ASCII("-");BLK:=ASCII(" "); +BSL:=ASCII("\");QES:=ASCII("?"); +%------------------------------------------------------------------------------------------------- +for s="??!","!?!","!!!","!?","?!","??","*/*","/*","*/","//","**","##","||","\\": + rw[incr rw_cnt]:=s; lenw[rw_cnt]:=length(s); endfor %------------------------------------------------------------------------------------------------- let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif; -let ISP=intersectionpoint; def ]]]=] ] ] enddef; +let ISP=intersectionpoint; def ]]]=] ] ] enddef; let +++ = ++; let +- = +; %------------------------------------------------------------------------------------------------- def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef; def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef; +def wpcs expr n= withpen pencircle scaled n enddef; +def ppcs expr n= pickup pencircle scaled n enddef; +def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef; +def printf expr s= write s to file_output enddef; +def warning(expr s)= message "% "&decimal(fig_num)&fdr(3)(incr warning_cnt)&")"&s; enddef; %------------------------------------------------------------------------------------------------- vardef frac primary n= n-floor n enddef; vardef iif(expr a,b,c)=if a: b else: c fi enddef; vardef subc(expr i,s)= substring(i-1,i) of s enddef; vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef; -%------------------------------------------------------------------------------------------------- -def wpcs expr n= withpen pencircle scaled n enddef; -def ppcs expr n= pickup pencircle scaled n enddef; -def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef; -%------------------------------------------------------------------------------------------------- vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef; vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef; vardef fdr(expr n)(expr s)= if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi enddef; vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef; -def printf expr s= write s to file_output enddef; -def warning(expr s)= message "% "&decimal(fig_num)&fdr(3)(incr warning_cnt)&")"&s; enddef; %================================================================================================= default_library:="main_lib.mcf"; default_temp_file:="temp.mcf"; mpfont:="uhvr8r"; atomfont:="draw"; defaultfont:=mpfont; @@ -91,16 +84,17 @@ ef ahangle=3: outputformat:="eps"; % eps format(.mps) ef ahangle=45: outputformat:="svg"; % svg format *default fi %--default ahlength=4--------------------------------------------------------------------- -if ahlength=4: sw_output:=Fig; % output figure *default -ef ahlength=5: sw_output:=MOL2k; % output MOL(V2000) -ef ahlength=6: sw_output:=MOL3k; % output MOL(V3000) +if ahlength=3: sw_output:=Fig; sw_expand:=1; % output figure(expanded) +ef ahlength=4: sw_output:=Fig; % output figure *default +ef ahlength=5: sw_output:=MOL2k; sw_expand:=1; % output MOL(V2000) +ef ahlength=6: sw_output:=MOL3k; sw_expand:=1; % output MOL(V3000) ef ahlength=7: sw_output:=Report; % output report fi %-- default bboxmargin=2------------------------------------------------------------------ if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(EN,(0,0));) ef bboxmargin=4: sw_output:=Fig+Calc; ext(defaultfont:=mpfont; defaultscale:=.3; - label.rt(EN&" / "&MW&" / "&decimal(num_MW-scantokens(MW)),(0,0));) fi + label.rt(EN&" / "&MW&" / "&decimal(MW_n-scantokens(MW)),(0,0));) fi %--default outputtemplate:="%j-%3c."&"svg"------------------------------------------------ if outputformat="svg": outputtemplate:="s%3c-%{EN_}.svg"; ef outputformat="png": outputtemplate:="p%3c-%{EN_}.png"; @@ -113,8 +107,7 @@ message "* outputformat="&outputformat; message "* outputtemplate="&outputtemplate; if ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"EN"&".mol"; ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"EN"&".mol"; -ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; -fi +ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; fi clearit; %-------------------------------------------------------------------------------------------------- ?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1; @@ -124,17 +117,15 @@ ratio_hashgap_bond:=0.12; ratio_hash_black:=0.4; ratio_wedge_bond:=0.12; ratio_a offset_thickness:=0.2; offset_bond_gap:=0.3; offset_hash_gap:=0.1; offset_atom:=0.8; offset_wedge:=0.4; thickness_frame:=0.2; max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5; -%-------------------------------------------------------------------------------------------------- fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5); -%=== bboxmargin:=0; % 2bp => 0 ==================================================================== ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5; -outputformatoptions:=""; lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; mc_length:=100; +outputformatoptions:=""; %================================================================================================== -parts_emb_start:=1000; % 1001 => 2000 for embedded parts (max 1900) -parts_emi_start:=1900; % 1901 => 2000 for embedded internal parts (max 100) -parts_usr_start:=2000; % 2001 => 3000 for user parts (max 1000) -parts_int_start:=3000; % 3001 => 4000 for internal parts (max 1000) +pcode_emb_start:=1000; % 1001 => 1900 for embedded pcode (max 1900) +pcode_emi_start:=1900; % 1901 => 2000 for embedded internal pcode (max 100) +pcode_usr_start:=2000; % 2001 => 3000 for user pcode (max 1000) +pcode_int_start:=3000; % 3001 => 4000 for internal pcode (max 1000) %-------------------------------------------------------------------------------------------------- def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef; def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,_chg_len, @@ -142,8 +133,8 @@ def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_t _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, - arc_lb,arc_br,arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_); + si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r,arc_lb,arc_br, + arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_); %-------------------------------------------------------------------------------------------------- def parameter_list= sw_numbering,sw_expand,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_abbreviate,ratio_atom_bond, @@ -151,31 +142,37 @@ def parameter_list= ratio_hashgap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom,lonepairdiam, lonepairspace,offset_atom,offset_wedge,max_blength,offset_hash_gap,offset_bond_gap, thickness_frame,offset_thickness,numbering_start,numbering_end,defaultsize,defaultscale, - 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; + labeloffset,mangle,blength,fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap +enddef; %-------------------------------------------------------------------------------------------------- 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; + ef string list: save_str[incr nC]:=list; + fi + endfor +enddef; %-------------------------------------------------------------------------------------------------- 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 + 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; 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 + ef string list: if list<>save_str[incr nC]: list:=save_str[nC]; fi + fi endfor enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfigm= begingroup - save ','',//,@,#,#@,##,\,\\,\*,|=,|<,**,_,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,at_dot, - info_cnt,group_cnt,bond_cntA,firstc,warning_cnt,hideH,hideH_cnt,cntM,cntA,cntB, + save ','',//,@,#,#@,##,\,\\,\*,|=,|<,**,++,_,f_ext,blen,ext,add,ang_br,fw_n,bw_n, + info_cnt,bond_cntA,firstc,warning_cnt,hideH,hideH_cnt,cntM,cntA,cntB, minX,minY,maxX,maxY,posA,posM,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM, chargeA,addA,add_rot,mol_pic,color_list,filter_s,no,mw,mi,fm; numeric hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],bond_num[], @@ -188,20 +185,19 @@ def beginfigm= store_par(parameter_list); no:=mc:=ex:=ad:=op:=temps:=mw:=mi:=fm:=filter_s:=""; EN:=JN:=MW:=FM:=MI:=CAS:=CAT:=EXA:=EXB:=USE:="-"; - f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=info_cnt:=0; - let ext=ext_to_fig; let add=add_to_molecule; + f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=info_cnt:=err_cnt:=0; + let ext=ext_to_fig; let add=add_to_molecule; let ++=add_to_molecule; let **=ext_to_fig; def ' = read_ud enddef; def '' = readm enddef; def \ = drawm enddef; def \\ = putm enddef; def \* = checkm enddef; def $ = getm enddef; def @ expr p = mposition:=p; enddef; def # expr p = fsize:=p; enddef; def #@ expr p = fmargin:=p; enddef; def ## expr p = msize:=p; enddef; def |=(expr n) = blength:=n; enddef; def |<(expr n) = max_blength:=n; enddef; def _ expr s = EN:=s; enddef; - parts_num:=parts_usr_start; parts_int:=parts_int_start; - fig_num:=fig_num+1; + pcode_num:=pcode_usr_start; pcode_int:=pcode_int_start; fig_num:=fig_num+1; mol_pic[0]:=nullpicture; enddef; %-------------------------------------------------------------------------------------------------- def endfigm= - %--------------------------------------------------------------------------------------------- + %-------------------------------------------------------------------------------------------- if cntM>=1: %-------------------------------------------------------------------------------------------- if scan_bit(sw_output,Fig): @@ -224,8 +220,7 @@ def endfigm= fi %---------------------------------------------------------------------------------------- if scan_bit(sw_frame,Outside): draw_frame((0,0),fsize,thickness_frame); - else: draw_corner(fsize,0.004); - fi + else: draw_corner(fsize,0.004); fi if scan_bit(sw_frame,Inside): draw_frame(fmargin,fsize-2fmargin,thickness_frame); fi for i=1 upto cntM: addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[i]:=nullpicture; @@ -241,27 +236,25 @@ def endfigm= if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi %--------------------------------------------------------------------------------------------- - %% message "* parts_num (0)="& decimal(parts_num) &" "& decimal(parts_usr-parts_usr_start); - %% message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start); - %--------------------------------------------------------------------------------------------- ef scan_bit(sw_output,Fig): - EN_:="no_figure"; - beginfig(fig_num) - defaultscale:=.6; draw_frame((0,0),fsize,thickness_frame) label("no figure",0.5fsize); - endfig; - clearit; - %--------------------------------------------------------------------------------------------- + EN_:="no_figure"; + beginfig(fig_num) + defaultscale:=.6; draw_frame((0,0),fsize,thickness_frame) label("no figure",0.5fsize); + endfig; + clearit; fi %--------------------------------------------------------------------------------------------- - if scan_bit(sw_output,Mcode): proc_mc_out; fi - if scan_bit(sw_output,Report): proc_report_out; fi - if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi - if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi + if err_cnt=0: + if scan_bit(sw_output,Mcode): proc_mc_out; message "["&decimal(fig_num)&"]:"&EN; fi + if scan_bit(sw_output,Report): proc_report_out; message "["&decimal(fig_num)&"]:"&EN; fi + if scan_bit(sw_output,MOL2k): proc_mol_out(2000); message "["&decimal(fig_num)&"]:"&EN; fi + if scan_bit(sw_output,MOL3k): proc_mol_out(3000); message "["&decimal(fig_num)&"]:"&EN; fi + fi %--------------------------------------------------------------------------------------------- restore_par(parameter_list); endgroup; enddef; -%================================================================================================== +%================================================================================================= def readm(text s)= save fw_n,bw_n; for list=s: @@ -283,8 +276,7 @@ def read_unit(expr n)= if firstc=":": nF:=1; ef firstc="=": nF:=2; ef firstc="*": nF:=3; ef firstc="+": nF:=4; ef firstc="%": else: - fw_n:=scan_char(" ",temps,1,1)-1; - temps:=substring(fw_n,length(temps)) of temps; + fw_n:=scan_char(" ",temps,1,1)-1; temps:=substring(fw_n,length(temps)) of temps; if nF=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=temps; mc:=mc&temps; ef nF=2: op_indent[incr op_row]:=fw_n; op[op_row]:=temps; op:=op&temps; ef nF=3: ex_indent[incr ex_row]:=fw_n; ex[ex_row]:=temps; ex:=ex&temps; @@ -292,7 +284,7 @@ def read_unit(expr n)= fi fi endfor - fi + fi enddef; %================================================================================================= vardef get_adr(expr t,v)= @@ -314,16 +306,17 @@ def putm= if ex_row>=1: ext(scantokens(ex)) fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -vardef '(text t)= parts_num:=parts_num+1; read_mcf(parts_num)(t); parts_num enddef; -vardef read_id(text t)= parts_num:=parts_num+1; - read_mcf(parts_num)(|,#rate_cr,t,##,(_com,_rest)); parts_num enddef; -vardef read_ud(text t)= parts_num:=parts_num+1; - read_mcf(parts_num)(dum,dum,|,t,(_com,_rest)); parts_num enddef; -vardef abs_adress primary n = if n LT 0:: (n+360)-4095 else:: n-4095 fi enddef; +vardef '(text t)= pcode_num:=pcode_num+-1; read_mcf(pcode_num)(t); pcode_num enddef; +vardef read_id(text t)= pcode_num:=pcode_num+-1; + read_mcf(pcode_num)(|,#rate_cr,t,##,(_com,_rest)); pcode_num enddef; +vardef read_ud(text t)= pcode_num:=pcode_num+-1; + read_mcf(pcode_num)(dum,dum,|,t,(_com,_rest)); pcode_num enddef; +vardef abs_adress primary n = if n LT 0:: (n+-360)-4095 else:: n-4095 fi enddef; primarydef a from_until b = (_from,a),(_until,b) enddef; +primarydef a op_plus b = read_id(a,b) enddef; tertiarydef a bond__bond b = (a,b) enddef; -tertiarydef a bond___bond b = (a+0.5,b) enddef; -tertiarydef a bond____bond b = (a+0.5,b+0.5) enddef; +tertiarydef a bond___bond b = (a+-2000,b) enddef; +tertiarydef a bond____bond b = (a+-2000,b+-2000) enddef; tertiarydef a op_equ b = if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef; tertiarydef a op_col b = if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef; tertiarydef a op_hat b = if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef; @@ -344,208 +337,232 @@ def group_wv secondary n = /n~wv enddef; def group_nb secondary n = /n~nb endde %================================================================================================= def read_mcf(expr n)(text t)= begingroup - save nCP; if unknown inside_mc:: - save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,CP,CA, - --,---,----,inside_mc; - | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=Me; + save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,+,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_, + --,---,----,CP,CA,CC,DL,FR,inside_mc; + inside_mc:=1; | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; let = ==op_equ; let : ==op_col; let ^==op_hat; let ~==op_til; let > ==op_lth; let `==op_bqu; let -- == bond__bond; let --- == bond___bond; let ---- == bond____bond; - def $==abs_adress enddef; def &$==&.$ enddef; def '==read_id enddef; - def {==read_number( enddef; def CP == com_par enddef; def CA == com_par_adr enddef; let }==); let @$==jump_atom_abs; let < ==rot_angle; let @==jump_atom; let &==cyc_atom; let #==chg_length; let /==group_si; let //==group_dm; let */==group_wf; let /*==group_zf; - let */*==group_wv; let **==group_nb; - inside_mc:=1; + let */*==group_wv; let **==group_nb; let CP == pcode_add; let CA == pcode_add_adr; + let FR == fuse_ring_bonds; def DL(expr p)==CA(_set_line,dl,p) enddef; + def CB(expr p)==CP(_mk_bond,p) enddef; def CC(expr p)==CP(_com,p) enddef; + def $==abs_adress enddef; def &$==&.$ enddef; def '==read_id enddef; let +==op_plus; + def {==read_number( enddef; fi %---------------------------------------------------------------------------------------------- - nCP:=0; + pcode_cnt[n]:=0; for list==t:: if known list:: - if pair list:: parts_com[n][incr nCP]:=xpart(list); parts_par[n][nCP]:=ypart(list); + if pair list:: pcode_cnt[n]:= pcode_cnt[n]+-1; + pcode_com[n][pcode_cnt[n]]:=xpart(list); + pcode_par[n][pcode_cnt[n]]:=ypart(list); ef numeric list:: if list==_nop:: message "unknown command in "AND decimal(n); - ef list>=parts_emb_start:: - for i==1 upto parts_cnt[list]:: - parts_com[n][incr nCP]:=parts_com[list][i]; parts_par[n][nCP]:=parts_par[list][i]; - endfor - else:: parts_com[n][incr nCP]:=_mk_bond; parts_par[n][nCP]:=list; fi + ef list>=pcode_emb_start:: expand_pcode(n,list); + else:: + pcode_cnt[n]:=pcode_cnt[n]+-1; + pcode_com[n][pcode_cnt[n]]:=_mk_bond; pcode_par[n][pcode_cnt[n]]:=list; fi + fi else:: message "unknown command in "AND decimal(n); fi endfor - parts_cnt[n]:=nCP; endgroup enddef; %------------------------------------------------------------------------------------------------- +def expand_pcode(expr n,a)= + if n==0:: + for i==1 upto pcode_cnt[a]:: + if pcode_com[a][i]>=pcode_emb_start:: expand_pcode(n,pcode_com[a][i]); + else:: pcode_cnt[n]:=pcode_cnt[n]+-1; + pcode_com[n][pcode_cnt[n]]:=pcode_com[a][i]; + pcode_par[n][pcode_cnt[n]]:=pcode_par[a][i]; + fi + endfor + else:: + pcode_cnt[n]:=pcode_cnt[n]+-1; pcode_com[n][pcode_cnt[n]]:=a; + fi +enddef; +%------------------------------------------------------------------------------------------------- vardef read_number(text t)= save :,','`; - let : == from_until; def ' == +0.5 enddef; def '` == +0.5` enddef; parts_int:=parts_int+1; + let : == from_until; def ' == +-2000 enddef; def '` == +-2000` enddef; + pcode_int:=pcode_int+-1; nA:=0; for list==t:: if known list:: if numeric list:: - if list==_nop:: message "unknown command in "AND decimal(parts_int); - else:: parts_com[parts_int][incr nA]:=_numeric; parts_par[parts_int][nA]:=list; + if list==_nop:: message "unknown command in "AND decimal(pcode_int); + else:: nA:=nA+-1; pcode_com[pcode_int][nA]:=_numeric; pcode_par[pcode_int][nA]:=list; fi ef pair list:: if xpart(list)==_from:: nB:=ypart(list); ef xpart(list)==_until:: nC:=ypart(list); for i==nB upto nC:: - parts_com[parts_int][incr nA]:=_numeric; parts_par[parts_int][nA]:=i; + nA:=nA+-1; pcode_com[pcode_int][nA]:=_numeric; pcode_par[pcode_int][nA]:=i; endfor - else:: parts_com[parts_int][incr nA]:=xpart(list); parts_par[parts_int][nA]:=ypart(list); + else:: nA:=nA+-1; + pcode_com[pcode_int][nA]:=xpart(list); pcode_par[pcode_int][nA]:=ypart(list); fi fi - else:: message "unknown command in "AND decimal(parts_int); + else:: message "unknown command in "AND decimal(pcode_int); fi endfor - parts_cnt[parts_int]:=nA; parts_int + pcode_cnt[pcode_int]:=nA; pcode_int 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(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef; + CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CC(_len_s) CP(_chg_len,_ring_len) + for i==1 upto b-2:: CB(360 DIV b) endfor + CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+-2) else:: CP(_cyc_eB,a) fi +enddef; %------------------------------------------------------------------------------------------------- def fuse_ring_bonds(expr s,e,b,c) = - CP(_jp_bond,s) CP(_rot_ang,180) CP(_com,_len_s) - if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CP(_mk_bond,60) endfor - ef b==5:: if c==2:: CP(_chg_len,1.25) CP(_mk_bond,80) - ef c==3:: CP(_chg_len,1.1) CP(_mk_bond,78) CP(_mk_bond,72) fi - ef b==4:: CP(_chg_len,1.225) CP(_mk_bond,105) fi - CP(_com,_len_e) if e<=0:: CP(_cyc_eB,e-c+1) else:: CP(_cyc_eB,e) fi + CP(_jp_bond,s) CP(_rot_ang,180) CC(_len_s) + if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CB(60) endfor + ef b==5:: if c==2:: CP(_chg_len,1.25) CB(80) ef c==3:: CP(_chg_len,1.1) CB(78) CB(72) fi + ef b==4:: CP(_chg_len,1.225) CB(105) + fi + CC(_len_e) if e<=0:: CP(_cyc_eB,e-c+-1) else:: CP(_cyc_eB,e) fi enddef; %------------------------------------------------------------------------------------------------- def fuse_ring_size(expr a,b,c) = - CP(_jp_bond,a) CP(_rot_ang,180) CP(_com,_len_s) CP(_chg_len,c DIV 10) - if b==5:: CP(_mk_bond,72-((c-9) MUL 1.5)) CP(_mk_bond,72+(c-9)) CP(_mk_bond,72+(c-9)) - ef b==6:: CP(_mk_bond,60-(c-8)) for i==1 upto 3:: CP(_mk_bond,60+((c-8) DIV 2)) endfor - ef b==7:: CP(_mk_bond,360 DIV 7-(c-8)) - for i==1 upto 4:: CP(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) endfor - ef b==8:: CP(_mk_bond,45-(c-8)) for i==1 upto 5:: CP(_mk_bond,45+((c-8) DIV 3)) endfor fi - CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef; + CP(_jp_bond,a) CP(_rot_ang,180) CC(_len_s) CP(_chg_len,c DIV 10) + if b==5:: CB(72-((c-9) MUL 1.5)) CB(72+-(c-9)) CB(72+-(c-9)) + ef b==6:: CB(60-(c-8)) for i==1 upto 3:: CB(60+-((c-8) DIV 2)) endfor + ef b==7:: CB(360 DIV 7-(c-8)) for i==1 upto 4:: CB(360 DIV 7+-((c-8) DIV 2.5)) endfor + ef b==8:: CB(45-(c-8)) for i==1 upto 5:: CB(45+-((c-8) DIV 3)) endfor + fi + CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+-2) else:: CP(_cyc_eB,a) fi +enddef; %================================================================================================= vardef change_bond(expr a,b) = - if known b:: parts_int:=parts_int+1; nC:=0; + if known b:: pcode_int:=pcode_int+-1; nC:=0; if numeric b:: if (b>=si)and(b<=bd_):: - if a>=parts_int_start:: - for i==1 upto parts_cnt[a]:: - if parts_com[a][i]==_numeric:: - if frac parts_par[a][i]==0:: CA(_set_line,b,parts_par[a][i]) - ef b==dl:: CA(_set_line,dr,floor parts_par[a][i]) - ef b==dr:: CA(_set_line,dl,floor parts_par[a][i]) - else:: CA(_set_line,b,floor parts_par[a][i]) fi fi + if a>=pcode_int_start:: + for i==1 upto pcode_cnt[a]:: + if pcode_com[a][i]==_numeric:: + if pcode_par[a][i]<=1800:: CA(_set_line,b,pcode_par[a][i]) + ef b==dl:: CA(_set_line,dr,pcode_par[a][i]-2000) + ef b==dr:: CA(_set_line,dl,pcode_par[a][i]-2000) + else:: CA(_set_line,b,pcode_par[a][i]-2000) + fi + fi endfor - else:: CP(_set_adr,a) CP(_set_line,b) fi + else:: CP(_set_adr,a) CP(_set_line,b) + fi elseif (b>=?3)and(b<=?8[15]):: if numeric a:: - if a>=parts_int_start:: - for i==1 upto parts_cnt[a]:: - if parts_com[a][i]==_numeric:: - if b==Ph1:: fuse_ring(parts_par[a][i],6) CA(_set_line,dl,-2) CA(_set_line,dl,-4) - ef b==Ph2:: fuse_ring(parts_par[a][i],6) CA(_set_line,dl,-1) CA(_set_line,dl,-3) - CA(_set_line,dl,-5) - ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11) - ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11) - ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11) - ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11) - else:: fuse_ring(parts_par[a][i],b-?3+3) fi + if a>=pcode_int_start:: + for i==1 upto pcode_cnt[a]:: + if pcode_com[a][i]==_numeric:: + if b==Ph1:: fuse_ring(pcode_par[a][i],6) DL(-2) DL(-4) + ef b==Ph2:: fuse_ring(pcode_par[a][i],6) DL(-1) DL(-3) DL(-5) + ef (b>=?5[11])and(b<=?8[15]):: fuse_ring_size(a,pcode_com[b][1],pcode_par[b][1]) + else:: fuse_ring(pcode_par[a][i],b-?3+-3) fi else:: if b==?6:: - if (frac parts_com[a][i]==0)and(frac parts_par[a][i]==0):: - fuse_ring_bonds(parts_com[a][i],parts_par[a][i],6,4) - ef frac parts_par[a][i]==0:: - fuse_ring_bonds(floor parts_com[a][i],parts_par[a][i],6,3) - else:: fuse_ring_bonds(floor parts_com[a][i],floor parts_par[a][i],6,2) fi + if (pcode_com[a][i]<=1800)and(pcode_par[a][i]<=1800):: + FR(pcode_com[a][i],pcode_par[a][i],6,4) + ef pcode_par[a][i]<=1800:: FR(pcode_com[a][i]-2000,pcode_par[a][i],6,3) + else:: FR(pcode_com[a][i]-2000,pcode_par[a][i]-2000,6,2) + fi ef b==?5:: - if (frac parts_com[a][i]==0)and(frac parts_par[a][i]==0):: - fuse_ring_bonds(parts_com[a][i],parts_par[a][i],5,3) - ef frac parts_par[a][i]==0:: - fuse_ring_bonds(floor parts_com[a][i],parts_par[a][i],5,2) fi - ef b==?4:: fuse_ring_bonds(parts_com[a][i],parts_par[a][i],4,2) - ef b==Ph1:: fuse_ring_bonds(parts_com[a][i],parts_par[a][i],6,4) - CA(_set_line,dl,-1) CA(_set_line,dl,-3) - ef b==Ph2:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4) - CA(_set_line,dl,-2) CA(_set_line,dl,-4) fi fi endfor + if (pcode_com[a][i]<=1800)and(pcode_par[a][i]<=1800):: + FR(pcode_com[a][i],pcode_par[a][i],5,3) + ef pcode_par[a][i]<=1800:: FR(pcode_com[a][i]-2000,pcode_par[a][i],5,2) + fi + ef b==?4:: FR(pcode_com[a][i],pcode_par[a][i],4,2) + ef b==Ph1:: FR(pcode_com[a][i],pcode_par[a][i],6,4) DL(-1) DL(-3) + ef b==Ph2:: FR(pcode_com[a][i],pcode_par[a][i],6,4) DL(-2) DL(-4) + fi + fi + endfor else:: - if b==Ph1:: fuse_ring(a,6) CA(_set_line,dl,-2) CA(_set_line,dl,-4) - ef b==Ph2:: fuse_ring(a,6) CA(_set_line,dl,-1) CA(_set_line,dl,-3) CA(_set_line,dl,-5) - ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11) - ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11) - ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11) - ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11) - else:: fuse_ring(a,b-?3+3) + if b==Ph1:: fuse_ring(a,6) DL(-2) DL(-4) + ef b==Ph2:: fuse_ring(a,6) DL(-1) DL(-3) DL(-5) + ef (b>=?5[11])and(b<=?8[15]):: fuse_ring_size(a,pcode_com[b][1],pcode_par[b][1]) + else:: fuse_ring(a,b-?3+-3) fi fi ef pair a:: - if b==?6:: - if (frac xpart a==0)and(frac ypart a==0):: fuse_ring_bonds(xpart a,ypart a,6,4) - ef frac ypart a==0:: fuse_ring_bonds(floor xpart a,ypart a,6,3) - else:: fuse_ring_bonds(floor xpart a,floor ypart a,6,2) fi - ef b==?5:: - if (frac xpart a==0)and(frac ypart a==0):: fuse_ring_bonds(xpart a,ypart a,5,3) - ef frac ypart a==0:: fuse_ring_bonds(floor xpart a,ypart a,5,2) fi - ef b==?4:: fuse_ring_bonds(xpart a,ypart a,4,2) - fi + if b==?6:: if (xpart a<=1800)and(ypart a<=1800):: FR(xpart a,ypart a,6,4) + ef ypart a<=1800:: FR((xpart a)-2000,ypart a,6,3) + else:: FR((xpart a)-2000,(ypart a)-2000,6,2) + fi + ef b==?5:: if (xpart a<=1800)and(ypart a<=1800):: FR(xpart a,ypart a,5,3) + ef ypart a<=1800:: FR((xpart a)-2000,ypart a,5,2) + fi + ef b==?4:: FR(xpart a,ypart a,4,2) fi fi - elseif color b:: color_list[incr cntC]:=b; CA(_set_colorB,cntC,a) fi - parts_cnt[parts_int]:=nC; parts_int fi + fi + elseif color b:: cntC:=cntC+-1; color_list[cntC]:=b; CA(_set_colorB,cntC,a) fi + pcode_cnt[pcode_int]:=nC; pcode_int + fi enddef; %------------------------------------------------------------------------------------------------- vardef change_atom(expr a,b)= - if known b:: parts_int:=parts_int+1; nC:=0; + if known b:: pcode_int:=pcode_int+-1; nC:=0; if numeric b:: - if (b GT parts_emb_start)and(b<=parts_atom_end):: CA(_chg_atom,b,a) - ef b==NH:: CA(_chg_atom,N,a) CP(_tmp_line,nl) - CP(_com,_group_s) CA(_group_si,H,a) CP(_com,_group_e) - ef b==N!:: CA(_chg_atom,N,a) CP(_com,_group_s) CA(_group_si,_,a) CP(_com,_group_e) - ef b==N!2:: CA(_chg_atom,N,a) CP(_com,_group_s) CA(_group_si,!,a) CP(_com,_group_e) - ef b==??:: CP(_com,_group_s) CP(_tmp_rot,35) CA(_group_si,_,a) - CP(_tmp_rot,-35) CA(_group_si,_,a) CP(_com,_group_e) - ef b==SOO:: CA(_chg_atom,S,a) CP(_com,_group_s) CP(_tmp_rot,35) CA(_group_dm,O,a) - CP(_tmp_rot,-35) CA(_group_dm,O,a) CP(_com,_group_e) - ef b==SO:: CA(_chg_atom,S,a) CP(_com,_group_s) CA(_group_dm,O,a) 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 + if (b GT pcode_emb_start)and(b<=pcode_atom_end):: CA(_chg_atom,b,a) + ef b==NH:: CA(_chg_atom,N,a) if sw_expand==0:: CP(_tmp_line,nl) fi + CC(_group_s) CA(_group_si,H,a) CC(_group_e) + ef b==N?:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,_,a) CC(_group_e) + ef b==N?2:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,!,a) CC(_group_e) + ef b==??:: CP(_tmp_rot, 35) CC(_group_s) CA(_group_si,_,a) CC(_group_e) + CP(_tmp_rot,-35) CC(_group_s) CA(_group_si,_,a) CC(_group_e) + ef b==n_:: CC(_group_s) CP(_set_add,MIS) CP(_chg_add,a) CC(_group_e) + ef b==p_:: CC(_group_s) CP(_set_add,PLS) CP(_chg_add,a) CC(_group_e) + fi ef pair b:: - CP(_com,_group_s) - if a>=parts_emb_start:: - for i==1 upto parts_cnt[a]:: - if parts_com[a][i]==_numeric:: - if frac parts_par[a][i]==0:: CA(xpart(b),ypart(b),parts_par[a][i]) - ef xpart(b)==_group_wf:: CA(_group_zf,ypart(b),floor parts_par[a][i]) - ef xpart(b)==_group_zf:: CA(_group_wf,ypart(b),floor parts_par[a][i]) - else:: CA(xpart(b),ypart(b),parts_par[a][i]) fi - else:: CP(parts_com[a][i],parts_par[a][i]) fi + CC(_group_s) + if a>=pcode_emb_start:: + for i==1 upto pcode_cnt[a]:: + if pcode_com[a][i]==_numeric:: + if pcode_par[a][i]<=1800:: CA(xpart(b),ypart(b),pcode_par[a][i]) + ef xpart(b)==_group_wf:: CA(_group_zf,ypart(b),pcode_par[a][i]-2000) + ef xpart(b)==_group_zf:: CA(_group_wf,ypart(b),pcode_par[a][i]-2000) + else:: CA(xpart(b),ypart(b),pcode_par[a][i]) + fi + else:: CP(pcode_com[a][i],pcode_par[a][i]) + fi endfor else:: CA(xpart(b),ypart(b),a) fi - CP(_com,_group_e) - ef color b:: color_list[incr cntC]:=b; CA(_set_colorA,cntC,a) fi - parts_cnt[parts_int]:=nC; parts_int fi + CC(_group_e) + ef color b:: cntC:=cntC+-1; color_list[cntC]:=b; CA(_set_colorA,cntC,a) + fi + pcode_cnt[pcode_int]:=nC; pcode_int + fi enddef; %------------------------------------------------------------------------------------------------- -def com_par(expr c,p)= parts_com[parts_int][incr nC]:=c; parts_par[parts_int][nC]:=p; enddef; -def com_par_adr(expr c,p,a)= - if a>=parts_emb_start:: - for i==1 upto parts_cnt[a]:: - if parts_com[a][i]==_numeric:: com_par(_set_adr,parts_par[a][i]) com_par(c,p) - else:: com_par(parts_com[a][i],parts_par[a][i]) fi endfor - else:: com_par(_set_adr,a) com_par(c,p) fi enddef; +def pcode_add(expr c,p)= + nC:=nC+-1; pcode_com[pcode_int][nC]:=c; pcode_par[pcode_int][nC]:=p; enddef; +def pcode_add_adr(expr c,p,a)= + if a>=pcode_emb_start:: + for i==1 upto pcode_cnt[a]:: + if pcode_com[a][i]==_numeric:: pcode_add(_set_adr,pcode_par[a][i]) pcode_add(c,p) + else:: pcode_add(pcode_com[a][i],pcode_par[a][i]) + fi + endfor + else:: pcode_add(_set_adr,a) pcode_add(c,p) + fi +enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def ext_setup= pickup pencircle scaled ext_defaultline; dotlabeldiam:=3; labeloffset:=3; em:=defaultscale*defaultsize; defaultfont:=mpfont; - let ** = scaled; let << = rotated; let => = shifted; __ = (1,0); An:=cntA; Bn:=cntB; + let # = scaled; let << = rotated; let => = shifted; __ = (1,0); An:=cntA; Bn:=cntB; primarydef a /* b = point b of a enddef; enddef; %------------------------------------------------------------------------------------------------- def add_to_molecule(text t)= begingroup - save w,h,n,l,p,am,aw,A,B,plus,minus,lonepair,__,**,=>,<<,/*; + save w,h,n,l,p,am,aw,A,B,An,Bn,plus,minus,lonepair,__,#,=>,<<,/*; numeric A[]dir,B[]up,A[]ang,B[]ang; pair __,p[],A[],B[]s,B[]e,B[]m,A[]up,A[]left,A[]right,A[]down,B[]up,B[]left,B[]right,B[]down; path B[]; @@ -556,18 +573,20 @@ def add_to_molecule(text t)= lonepairdiam:=0.3aw; lonepairspace:=.7aw; circlediam:=.6aw; circlepen:=.2; for i=1 upto cntA: A[i]:=posA[i]; A[i]ang:=angX[i]; A[i]up:=dir(angX[i]); - A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180); endfor + A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180); + endfor for i=1 upto cntB: B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]m:=0.5[B[i]s,B[i]e]; B[i]:=B[i]s--B[i]e; B[i]ang:=angB[i]; B[i]up:=dir(angB[i]); - B[i]down:=dir(angB[i]+180); B[i]left:=dir(angB[i]+90); B[i]right:=dir(angB[i]-90); endfor + B[i]down:=dir(angB[i]+180); B[i]left:=dir(angB[i]+90); B[i]right:=dir(angB[i]-90); + endfor t addto mol_pic[cntM] also currentpicture; clearit; endgroup; enddef; %------------------------------------------------------------------------------------------------- def ext_to_fig(text t)= begingroup - save w,h,An,Bn,wd,ht,n,p,am,aw,__,**,<<,=>,/*; + save w,h,An,Bn,wd,ht,n,p,am,aw,__,#,<<,=>,/*; pair __,p[]; ext_setup; w:=xpart(fsize); h:=ypart(fsize); @@ -579,10 +598,12 @@ enddef; %------------------------------------------------------------------------------------------------- vardef circled_plus_add= nA:=circlediam; nB:=circlepen; image(draw fullcircle scaled nA wpcs nB; - draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;) enddef; + draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;) +enddef; %------------------------------------------------------------------------------------------------- vardef circled_minus_add= nA:=circlediam; nB:=circlepen; - image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;) enddef; + image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;) +enddef; %------------------------------------------------------------------------------------------------- vardef lone_pair_add expr n= image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated n) wpcs lonepairdiam;) @@ -592,24 +613,21 @@ def drawm(text t)= begingroup save f_bra,temp_strA,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos, tpos,f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA, - markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe, - group_par,group_cnt,group_com,colorA,colorB,aW,aH,fW,fH,hW,hW,hH,qH,fP,hP, - ww,aw,ap,am,Ls,Le,pA,zA,zL,cC,cH,cO,cN,cS,cF,cP; + group_num,markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe, + group_par,group_cnt,group_com,colorA,colorB,aW,aH,fW,fH,hW,hW,hH,qH,fP,hP,ww,aw,ap,am, + Ls,Le,pA,zA,zL; numeric group_com[][],group_par[][],group_cnt[],colorA[],colorB[]; - string cC,cH,cO,cN,cS,cF,cP; pair cpos,tpos,raise_pos,posBs,posBe,pA,Ls,Le; path frameA[],zA,zL; %----------------------------------------------------------------------------------------------- - if (sw_expand=1)or(scan_bit(sw_output,MOL2k))or(scan_bit(sw_output,MOL3k)): - expand_set; rate_cr:=1; else: rate_cr:=-ratio_chain_ring; fi - cC:="C"; cH:="H"; cO:="O"; cN:="N"; cS:="S"; cF:="F"; cP:="P"; - cntA:=cntB:=cntC:=group_cnt:=0; str_tbl[0]:=cC; str_cnt:=2000; + if sw_expand=1: rate_cr:=1; else: rate_cr:=-ratio_chain_ring; fi + cntA:=cntB:=cntC:=group_num:=0; str_tbl[0]:="C"; str_cnt:=2000; %----------------------------------------------------------------------------------------------- fig_wd:=xpart(fsize); fig_ht:=ypart(fsize); %=============================================================================================== read_mcf(0)(t,(_com,_term)); proc_bond_atom(0)(1); - if (group_cnt>0)and(not scan_bit(sw_abbreviate,Group)): read_group(0)(1); fi + if (group_num>0)and(not scan_bit(sw_abbreviate,Group)): expand_group(1); fi %-scaling--------------------------------------------------------------------------------------- if blength>1: blen:=blength; proc_size_setup; proc_skeleton(0); proc_scaling; elseif blength>0: blen:=fig_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling; @@ -635,7 +653,9 @@ def drawm(text t)= if addA[i]<>0: tempc:=char(addA[i]); if tempc="+": chargeA[i]:=1; ef tempc="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi - else: chargeA[i]:=0; fi endfor + else: chargeA[i]:=0; + fi + endfor %=============================================================================================== if scan_bit(sw_output,Fig): %-draw atom----------------------------------------------------------------------------------- @@ -671,7 +691,7 @@ def drawm(text t)= erase fill unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2)); draw unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2)) wpcs 0.1; label(decimal(i),tpos); - fi + fi endfor fi %--------------------------------------------------------------------------------------------- @@ -679,8 +699,7 @@ def drawm(text t)= else: nX:=xpart(fmargin)-minX+(fig_wd-mol_wd-2xpart(fmargin))*xpart(mposition); fi if ypart(mposition)>1: nY:=ypart(mposition)-minY; else: nY:=ypart(fmargin)-minY+(fig_ht-mol_ht-2ypart(fmargin))*ypart(mposition); fi - posM[0][incr cntM]:=(nX,nY); - posM[1][cntM]:=(minX+nX,minY+nY); posM[2][cntM]:=(maxX+nX,maxY+nY); + posM[0][incr cntM]:=(nX,nY); posM1[cntM]:=(minX+nX,minY+nY); posM2[cntM]:=(maxX+nX,maxY+nY); wdM[cntM]:=mol_wd; htM[cntM]:=mol_ht; mol_pic[cntM]:=currentpicture; clearit; @@ -689,44 +708,22 @@ def drawm(text t)= endgroup; enddef; %------------------------------------------------------------------------------------------------- -def add_group= - if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi - group_cnt[incr group_cnt]:=0; store_group(_jp_absA,nE) 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<>rate_cr: store_group(_chg_len,lenT) - ef bondL<>rate_cr: - 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 - for i=1 upto parts_cnt[nP]: store_group(parts_com[nP][i],parts_par[nP][i]) endfor - store_group(_com,_len_e) store_group(_chg_env,hz) store_group(_com,_term) - if f_lineT=0: lineT:=si; fi - if f_lenT=0: lenT:=rate_cr; fi - if f_rotT=0: rotT:=0; fi - if f_envT=0: envT:=hz; fi -enddef; -%------------------------------------------------------------------------------------------------- -def store_group(expr a,b)= - group_com[group_cnt][incr group_cnt[group_cnt]]:=a; - group_par[group_cnt][group_cnt[group_cnt]]:=b; enddef; -%================================================================================================= -def read_group(expr a)(expr n)= - save_group_cnt:=group_cnt; save_cntD:=parts_cnt[a]; - for i=n upto group_cnt: +def expand_group(expr n)= + save_group_num:=group_num; save_pcode_cnt:=pcode_cnt[0]; + for i=n upto group_num: for j=1 upto group_cnt[i]: - parts_com[a][incr parts_cnt[a]]:=group_com[i][j]; - parts_par[a][parts_cnt[a]]:=group_par[i][j]; + if group_com[i][j]>=pcode_emb_start: expand_pcode(0,group_com[i][j]); + else: pcode_com[0][incr pcode_cnt[0]]:=group_com[i][j]; + pcode_par[0][pcode_cnt[0]]:=group_par[i][j]; + fi endfor endfor - proc_bond_atom(a)(save_cntD+1); - if group_cnt>save_group_cnt: read_group(a)(save_group_cnt+1); fi enddef; + proc_bond_atom(0)(save_pcode_cnt+1); + if group_num>save_group_num: expand_group(save_group_num+1); fi +enddef; %================================================================================================= def draw_frame(expr o,p,n)= - draw ((0,0)--(xpart p,0)--p--(0,ypart p)--cycle) shifted o withpen pensquare scaled n; -enddef; + draw ((0,0)--(xpart p,0)--p--(0,ypart p)--cycle) shifted o withpen pensquare scaled n; enddef; %------------------------------------------------------------------------------------------------- def draw_corner(expr p,n)= draw (0,0) wpcs n; draw(xpart p,0) wpcs n; draw p wpcs n; draw(0,ypart p) wpcs n; enddef; @@ -747,9 +744,9 @@ def proc_scaling= nU:=nD:=nP:=nL:=nR:=0; for j=1 upto length(str_tbl[strA[i]]): tempc:=subc(j,str_tbl[strA[i]]); - if tempc="^": nU:=.5atom_wd; - ef tempc="_": nD:=.5atom_wd; - ef (tempc<>"{")and(tempc<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(tempc)]; fi + if tempc="^": nU:=.5atom_wd; ef tempc="_": nD:=.5atom_wd; + ef (tempc<>"{")and(tempc<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(tempc)]; + fi endfor if (angX[i]<=90)or(angX[i]>=270): nR:=nP; else: nL:=nP; fi if (nX-nL+.5atom_wd)<minX: minX:=nX-nL+.5atom_wd; fi @@ -768,59 +765,84 @@ def proc_bond_atom(expr a)(expr n)= bondL:=rate_cr; lenT:=rate_cr; sB[0]:=0; eB[0]:=1; lineT:=si; addAT:=markA:=markB:=saveA:=saveB:=0; %----------------------------------------------------------------------------------------------- - for i=n upto parts_cnt[a]: nC:=parts_com[a][i]; nP:=parts_par[a][i]; - if nC=_mk_bond: if (nP=0)and(rotT<>0): rotT:=0; fi add_atom(0); - ef nC=_set_adr: adrT:=nP; - ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB; - ef nP=_rest: markA:=saveA; markB:=saveB; - ef nP=_moff: markA:=markB:=0; - ef nP=_term: termA; - ef nP=_len_s: temp_lenE:=bondL; ef nP=_len_e: bondL:=temp_lenE; - ef nP=_len_ss: temp_lenF:=bondL; ef nP=_len_ee: bondL:=temp_lenF; - ef nP=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi - if lenT<>rate_cr: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi - ef nP=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; - lineT:=si; lenT:=rate_cr; fi - ef nC=_set_atom: temp_strA:=nP; - ef nC=_group_si: add_group; - ef nC=_group_dm: lineT:=dm; add_group; - ef nC=_group_wf: lineT:=wf; add_group; - ef nC=_group_zf: lineT:=zf; add_group; - ef nC=_jp_bond: termA; nA:=getB(nP); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1; - ef nC=_jp_atom: termA; nA:=getA(nP); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1; - ef nC=_jp_absA: sB[cntB+1]:=nP; f_bra:=1; temp_cntB:=cntB; - ef nC=_chg_atom: strA[getA(adrT)]:=parts_par[nP][1]; - ef nC=_chg_len: if nP=_ring_len: bondL:=ringL; else: bondL:=nP; fi - ef nC=_get_len: if nP=_tmp_len: if bondL=rate_cr: bondL:=lenT; fi - ef nP=_ring_len: - if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi - else: ringL:=lenB[getB(nP)]; fi - ef nC=_tmp_len: lenT:=nP; - ef nC=_set_line: lineB[getB(adrT)]:=nP; - ef nC=_tmp_line: lineT:=nP; - ef nC=_tmp_rot: rotT:=nP; - ef nC=_cyc: check_adrA(getA(nP)); add_atom(getA(nP)); - ef nC=_cyc_eB: add_atom(eB[getB(nP)]); - ef nC=_cyc_sB: add_atom(sB[getB(nP)]); - ef nC=_chg_env: envB:=nP; - ef nC=_tmp_env: envT:=nP; - ef nC=_set_colorA: colorA[getA(adrT)]:=nP; - ef nC=_set_colorB: colorB[getB(adrT)]:=nP; - ef nC=_set_add: addAT:=nP; - ef nC=_chg_add: addA[getA(nP)]:=addAT; addAT:=0; if rotT<>0: add_rot[getA(nP)]:=rotT; fi - else: - fi + for i=n upto pcode_cnt[a]: nC:=pcode_com[a][i]; nP:=pcode_par[a][i]; + if nC=_mk_bond: if (nP=0)and(rotT<>0): rotT:=0; fi add_atom(0); + ef nC=_set_adr: adrT:=nP; + ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB; + ef nP=_rest: markA:=saveA; markB:=saveB; + ef nP=_moff: markA:=markB:=0; + ef nP=_term: termA; + ef nP=_len_s: temp_lenE:=bondL; ef nP=_len_e: bondL:=temp_lenE; + ef nP=_len_ss: temp_lenF:=bondL; ef nP=_len_ee: bondL:=temp_lenF; + ef nP=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi + if lenT<>rate_cr: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi + ef nP=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; + lineT:=si; lenT:=rate_cr; fi + ef nC=_set_atom: temp_strA:=nP; + ef nC=_group_si: add_group; + ef nC=_group_dm: lineT:=dm; add_group; + ef nC=_group_wf: lineT:=wf; add_group; + ef nC=_group_zf: lineT:=zf; add_group; + ef nC=_jp_bond: termA; nA:=getB(nP); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1; + ef nC=_jp_atom: termA; nA:=getA(nP); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1; + ef nC=_jp_absA: sB[cntB+1]:=nP; f_bra:=1; temp_cntB:=cntB; + ef nC=_chg_atom: strA[getA(adrT)]:=pcode_par[nP][1]; + ef nC=_chg_len: if nP=_ring_len: bondL:=ringL; else: bondL:=nP; fi + ef nC=_get_len: if nP=_tmp_len: if bondL=rate_cr: bondL:=lenT; fi + ef nP=_ring_len: + if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi + else: ringL:=lenB[getB(nP)]; fi + ef nC=_tmp_len: lenT:=nP; + ef nC=_set_line: lineB[getB(adrT)]:=nP; + ef nC=_tmp_line: lineT:=nP; + ef nC=_tmp_rot: rotT:=nP; + ef nC=_cyc: check_adrA(getA(nP)); add_atom(getA(nP)); + ef nC=_cyc_eB: add_atom(eB[getB(nP)]); + ef nC=_cyc_sB: add_atom(sB[getB(nP)]); + ef nC=_chg_env: envB:=nP; + ef nC=_tmp_env: envT:=nP; + ef nC=_set_colorA: colorA[getA(adrT)]:=nP; + ef nC=_set_colorB: colorB[getB(adrT)]:=nP; + ef nC=_set_add: addAT:=nP; + ef nC=_chg_add: addA[getA(nP)]:=addAT; addAT:=0; if rotT<>0: add_rot[getA(nP)]:=rotT; fi + else: + fi endfor enddef; %------------------------------------------------------------------------------------------------- +def add_group= + if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi + group_cnt[incr group_num]:=0; store_group(_jp_absA,nE) 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<>rate_cr: store_group(_chg_len,lenT) + ef bondL<>rate_cr: + 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 + for i=1 upto pcode_cnt[nP]: store_group(pcode_com[nP][i],pcode_par[nP][i]) endfor + store_group(_com,_len_e) store_group(_chg_env,hz) store_group(_com,_term) + if f_lineT=0: lineT:=si; fi + if f_lenT=0: lenT:=rate_cr; fi + if f_rotT=0: rotT:=0; fi + if f_envT=0: envT:=hz; fi +enddef; +%------------------------------------------------------------------------------------------------- +def store_group(expr a,b)= + group_com[group_num][incr group_cnt[group_num]]:=a; + group_par[group_num][group_cnt[group_num]]:=b; +enddef; +%------------------------------------------------------------------------------------------------- def add_atom(expr n)= lineB[incr cntB]:=lineT; lineT:=si; if lenT=rate_cr: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=rate_cr; fi - if f_bra=0: sB[cntB]:=incr cntA; strA[cntA]:=temp_strA; + if f_bra=0: strA[incr cntA]:=temp_strA; sB[cntB]:=cntA; addA[cntA]:=addAT; addAT:=temp_strA:=add_rot[cntA]:=0; if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi else: f_bra:=0; fi - if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi enddef; + if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi +enddef; %------------------------------------------------------------------------------------------------- def check_adrA(expr n)= if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("cntA=[ "&decimal(n)&" ]"); fi enddef; @@ -831,28 +853,26 @@ def proc_skeleton(expr n)= envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle; angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0); %----------------------------------------------------------------------------------------------- - for i=1 upto parts_cnt[n]: nC:=parts_com[n][i]; nP:=parts_par[n][i]; - if nC=_mk_bond: if (nP=0)and(rotT<>0):nP:=rotT; rotT:=0; fi add_bond(nP,1); - ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB; - ef nP=_rest: markA:=saveA; markB:=saveB; - ef nP=_moff: markA:=markB:=0; ef nP=_term: termB; - ef nP=_group_e: lineT:=si; lenT:=rate_cr; rotT:=envT:=0; fi - ef nC=_jp_bond: termB; nA:=getB(nP); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0; - ef nC=_jp_atom: termB; adrT:=getA(nP); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0; - ef nC=_jp_absA: adrT:=nP; posBs:=posA[adrT]; angT:=angX[adrT]; - f_bra:=1; rotT:=0; temp_cntB:=cntB; - ef nC=_adj_ang: angT:=adjust_ang(angT); - ef nC=_rot_ang: if nP>-3700: angT:=(angT+nP) mod 360; else: angT:=(nP+4095) mod 360; fi - ef nC=_tmp_rot: rotT:=nP; - ef nC=_group_si: rotT:=0; - ef nC=_group_wf: rotT:=0; - ef nC=_chg_env: envB:=nP; - ef nC=_tmp_env: envT:=nP; - ef nC=_cyc: add_bond(angle(posA[getA(nP)]-posBs)-angT,0); - ef nC=_cyc_sB: add_bond(angle(posA[sB[getB(nP)]]-posBs)-angT,0); - ef nC=_cyc_eB: add_bond(angle(posA[eB[getB(nP)]]-posBs)-angT,0); - else: - fi + for i=1 upto pcode_cnt[n]: nC:=pcode_com[n][i]; nP:=pcode_par[n][i]; + if nC=_mk_bond: if (nP=0)and(rotT<>0):nP:=rotT; rotT:=0; fi add_bond(nP,1); + ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB; + ef nP=_rest: markA:=saveA; markB:=saveB; + ef nP=_moff: markA:=markB:=0; ef nP=_term: termB; + ef nP=_group_e: lineT:=si; lenT:=rate_cr; rotT:=envT:=0; fi + ef nC=_jp_bond: termB; nA:=getB(nP); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0; + ef nC=_jp_atom: termB; adrT:=getA(nP); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0; + ef nC=_jp_absA: adrT:=nP; posBs:=posA[adrT]; angT:=angX[adrT]; + f_bra:=1; rotT:=0; temp_cntB:=cntB; + ef nC=_adj_ang: angT:=adjust_ang(angT); + ef nC=_rot_ang: if nP>-3700: angT:=(angT+nP) mod 360; else: angT:=(nP+4095) mod 360; fi + ef nC=_tmp_rot: rotT:=nP; + ef nC=_chg_env: envB:=nP; + ef nC=_tmp_env: envT:=nP; + ef nC=_cyc: add_bond(angle(posA[getA(nP)]-posBs)-angT,0); + ef nC=_cyc_sB: add_bond(angle(posA[sB[getB(nP)]]-posBs)-angT,0); + ef nC=_cyc_eB: add_bond(angle(posA[eB[getB(nP)]]-posBs)-angT,0); + else: + fi endfor enddef; %------------------------------------------------------------------------------------------------- @@ -876,10 +896,13 @@ enddef; %------------------------------------------------------------------------------------------------- vardef arrange_ang(expr n)= if cntB=0: angT:=(angT-180) mod 360; 180 - else: if envB>=parts_emb_start: parts_par[envB][cntB-temp_cntB+3] + else: if envB>=pcode_emb_start: pcode_par[envB][cntB-temp_cntB+3] else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi - ef abs(envB)<=180: envB fi fi fi + ef abs(envB)<=180: envB + fi + fi + fi enddef; %------------------------------------------------------------------------------------------------- vardef adjust_ang(expr n)= if (n<40)or(n>320): 0 ef n<140: 90 ef n<220: 180 else: 270 fi enddef; @@ -891,14 +914,16 @@ def termA= if f_term=0: if f_bra=0: strA[incr cntA]:=temp_strA; addA[cntA]:=addAT; add_rot[cntA]:=rotT; addAT:=temp_strA:=rotT:=0; - else: f_bra:=0; fi - f_term:=1; fi + else: f_bra:=0; + fi + f_term:=1; + fi enddef; %------------------------------------------------------------------------------------------------- def termB= if f_term=0: if f_bra=0: angX[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- vardef glu_atom(expr n)= - if strA[n]<>0: nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind nE,cosd nE)*nF)++nF else: 0 fi + if strA[n]<>0: nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind nE,cosd nE)*nF)+++nF else: 0 fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_atom(expr n)= @@ -908,7 +933,8 @@ def draw_atom(expr n)= for i=1 upto slen: if nC=0: tempc:=subc(i,temps); if (sdir=-1)and(tempc="{"): - nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j+1,temps)="}"; endfor fi + nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j+1,temps)="}"; endfor + fi else: nC:=nC-1; tempc:=subc(nD+nC,temps); fi if tempc="_": raise_pos:=iif(raise_pos=(0,0),(0,-.5atom_wd),(0,0)); ef tempc="^": raise_pos:=iif(raise_pos=(0,0),(0, .5atom_wd),(0,0)); @@ -920,11 +946,13 @@ def draw_atom(expr n)= if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1; fi fi if atomfont="draw": draw_char(tempc,tpos+raise_pos); else: label(tempc,tpos+raise_pos); fi if f_col=1: drawoptions(); fi - tpos:=tpos+(.5char_wd*sdir,0); fi + tpos:=tpos+(.5char_wd*sdir,0); + fi endfor nA:=0.56atom_wd; nB:=0.06atom_wd; if sdir=1: frameA[n]:=posA[n]-(nA,nA)--tpos+(nB,-nA)--tpos+(nB,nA)--posA[n]+(-nA,nA)--cycle; - else: frameA[n]:=tpos-(nB,nA)--posA[n]+(nA,-nA)--posA[n]+(nA,nA)--tpos+(-nB,nA)--cycle; fi + else: frameA[n]:=tpos-(nB,nA)--posA[n]+(nA,-nA)--posA[n]+(nA,nA)--tpos+(-nB,nA)--cycle; + fi if scan_bit(sw_frame,Atom): draw frameA[n] wpcs thickness_frame; fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -1003,11 +1031,15 @@ enddef; %------------------------------------------------------------------------------------------------ def wz_put(expr a,b,c)= nB:=round(lenL/hash_gap); for i=1 upto nB: nA:=i/nB; if i=1: nD:=0; else: nD:=(i-ratio_hash_black)/nB; fi - fill nD[a,b]--nD[a,c]--nA[a,c]--nA[a,b]--cycle; endfor enddef; + fill nD[a,b]--nD[a,c]--nA[a,c]--nA[a,b]--cycle; + endfor +enddef; %------------------------------------------------------------------------------------------------ def bz_put(expr a,b,c,d)= nB:=round(lenL/hash_gap); for i=0 upto nB-1: nA:=i/nB; nD:=nA+ratio_hash_black/nB; - fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle; endfor enddef; + fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle; + endfor +enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def char_size_set(expr w,h)(expr s)= for j=1 upto length(s): nN:=ASCII(subc(j,s)); tbl_char_wd[nN]:=w; tbl_char_ht[nN]:=h; endfor @@ -1053,13 +1085,13 @@ def draw_char(expr s,p)= hP:=fP/2; qP:=fP/4; fW:=aW-hP; hW:=aW/2; fH:=aH-hP; hH:=aH/2; qH:=aH/4; %----------------------------------------------------------------------------------------------- pickup pencircle scaled fP; - if s=cC: cdw sbp(.05,.95)circ_O; - ef s=cH: dwv Z_b--Z_w; dw Z_m--Z_o; dwv Z_e--Z_t; - ef s=cO: dw circ_O; - ef s=cN: dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0); - ef s=cS: cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH); - ef s=cF: dwh Z_q--Z_u; dwh (0,.45aH)--(fW,.45aH); dw Z_b--Z_r; - ef s=cP: dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); + if s="C": cdw sbp(.05,.95)circ_O; + ef s="H": dwv Z_b--Z_w; dw Z_m--Z_o; dwv Z_e--Z_t; + ef s="O": dw circ_O; + ef s="N": dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0); + ef s="S": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH); + ef s="F": dwh Z_q--Z_u; dwh (0,.45aH)--(fW,.45aH); dw Z_b--Z_r; + ef s="P": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); ef s="I": dwv Z_x--Z_s; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH); ef s="l": dwv Z_g--Z_f; dwh Z_s--Z_r; dwh Z_x--Z_z; ef s="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z_s..(hP,.65aH); dwh Z_d--Z_a; @@ -1127,22 +1159,27 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def warning_bond(expr a)= if addA[a]=0: - warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds"); fi + warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds"); + fi enddef; %------------------------------------------------------------------------------------------------- -vardef erase_char(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 scan_c(sC,"{}_^+-")=0: sS:=sS&sC; fi endfor sS - else: s fi + else: s + fi enddef; %------------------------------------------------------------------------------------------------- -vardef forbidden_to_underbar(expr t)= 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 + sC:=subc(i,t); if scan_c(sC,forbiddens)>0: sS:=sS&"_"; else: sS:=sS&sC; fi + endfor + sS enddef; %================================================================================================= def proc_calc(expr n)= - num_MW:=num_MI:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nE:=parts_emb_start; + MW_n:=MI_n:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nE:=pcode_emb_start; for i=1 upto tbl_atom_end: sumA[i]:=0; endfor for i=1 upto cntA: knownA:=bond_cntA:=0; nS:=strA[i]; @@ -1176,41 +1213,39 @@ def proc_calc(expr n)= for k=1 upto tbl_atom[j]: sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1; if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi - endfor fi - knownA:=1; fi + endfor + fi + knownA:=1; + fi exitif knownA=1; endfor - if knownA=0: warning(" Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i)); fi endfor + if knownA=0: warning(" Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i)); fi + endfor %------------------------------------------------------------------------------------- - sumA[2]:=sumA[2]+hideH_cnt; - if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi + sumA[2]:=sumA[2]+hideH_cnt; if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi 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]; - fm:=fm&erase_char(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi + MW_n:= MW_n+tbl_atom_wt[i]*sumA[i]; MI_n:= MI_n+tbl_atom_mi[i]*sumA[i]; + fm:=fm&erase_char(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; + fi endfor - mw:=substring(0,8) of decimal(num_MW); MI:=substring(0,10) of decimal(num_MI); + mw:=substring(0,8) of decimal(MW_n); MI:=substring(0,10) of decimal(MI_n); enddef; %================================================================================================= def proc_report_out= - message "["&decimal(fig_num)&"]:"&EN; file_output:=jobname&"-report.txt"; printf "==========================================================================="; printf " No["&decimal(fig_num)&"],Name<"& EN&">,Category<"&CAT&">,File<"&file_input&">"; - if mc_row>=1: - printf "---------------------------------------------------------------------------"; - for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor - printf "---------------------------------------------------------------------------"; - printf " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Commands["&decimal(cnt_cmm)& - "],&Code["&decimal(parts_cnt[0])&"],Warning["&decimal(warning_cnt)&"]"; - printf "---------------------------------------------------------------------------"; - printf " =["&decimal(cnt_equ)&"]({}=["&decimal(cnt_chgB)&"]), :["&decimal(cnt_cln)& - "]({}:["&decimal(cnt_chgA)&"]), '()["&decimal(cnt_inline_def)&"]"; - printf " @["&decimal(cnt_at)&"],&["&decimal(cnt_and)&"],<["&decimal(cnt_gtn)& - "],~["&decimal(cnt_tld)&"],^["&decimal(cnt_hat)&"],`["&decimal(cnt_bqt)& - "],>["&decimal(cnt_ltn)& - "],|["&decimal(cnt_bar-cnt_bars)&"],||["&decimal(cnt_bars)& - "],#["&decimal(cnt_hsh-cnt_hshs)&"],##["&decimal(cnt_hshs)&"]"; fi + printf "---------------------------------------------------------------------------"; + for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor + printf "---------------------------------------------------------------------------"; + printf " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Block"& + "["&decimal(block_cnt+1)&"]"&",Code pair["&decimal(pcode_cnt[0])& + "],Warning["&decimal(warning_cnt)&"]"; + printf "---------------------------------------------------------------------------"; + printf "" for i=EQU,CLN,QES,AMK,AMP,HSH,GTN,BAR,QUT,TLD,HAT,BQT,LTN: + if tbl_asc[i]>=1: &" "&char(i)&"["&decimal(tbl_asc[i])&"]" fi + endfor ; printf "---------------------------------------------------------------------------"; printf " Width["&fdr(8)(mol_wd)&"],Height["&fdr(8)(mol_ht)&"],"& " Shift x["& fdr(8)(minX)&"],Shift y["&fdr(8)(minY)&"]"; @@ -1223,8 +1258,8 @@ def proc_report_out= 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])," ") - if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi; endfor + iif(hideH[i]>0,fdr(6)(hideH[i])," ") if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi; + endfor printf "---------------------------------------------------------------------------"; printf "< NO. >< bond (sdt)><angle +( +- )><length ( pt )>"; for i=1 upto cntB: @@ -1232,26 +1267,25 @@ def proc_report_out= nB:=angB[i]; if nB>180: nB:=nB-360; fi printf " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])& " ("&fdr(3)(bond_num[i])&")"&fdr(8)(round(angB[i]))& - " ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")"; endfor + " ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")"; + endfor printf "---------------------------------------------------------------------------"; printf "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]"; for i=1 upto tbl_atom_max: if sumA[i]>=1: printf " "&fsl(5)(erase_char(tbl_atom_str[i]))& "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(8)(sumA[i]) - &" "&fdr(7)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; fi + &" "&fdr(7)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; + fi endfor printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(mw)&"["&fsr(12)(MI)&"]"; printf "---------------------------------------------------------------------------"; - printf " Weight Calc: " &mw &" / Input: " - if MW<>"-": &mw &" / weight gap= " &fdr(9)(num_MW-scantokens(MW)) fi; - printf " Fomula Calc: "&fm - if FM<>"-": &" / Input: "&FM&" ( "& iif(fm=FM,"MACTCH )","NOT MACTCH )") fi; + printf " Weight Calc: "&mw if MW<>"-": &" - Input: "&MW&" = "&fdr(9)(MW_n-scantokens(MW)) fi; + printf " Fomula Calc: "&fm if FM<>"-": &" "&iif(fm=FM,"=","<>")&" Input: "&FM fi; printf "==========================================================================="; enddef; %================================================================================================= def proc_mol_out(expr n)= - message "["&decimal(fig_num)&"]:"&EN; if EN<>"-": EN_:=forbidden_to_underbar(EN); fi file_output:="m"&fit_zero(fig_num)&"-"&EN_&".mol"; %-V2000--------------------------------------------------------------------------------------- @@ -1264,7 +1298,8 @@ def proc_mol_out(expr n)= 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]))& - fdr(3)(bond_stereo(lineB[i]))&" 0 0"; fi + fdr(3)(bond_stereo(lineB[i]))&" 0 0"; + fi endfor printf "M END"; %-V3000--------------------------------------------------------------------------------------- @@ -1284,21 +1319,24 @@ def proc_mol_out(expr n)= if lineB[i]<>0: printf "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))& " "&decimal(sB[i])&" "&decimal(eB[i]) - if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi; fi + if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi; + fi endfor printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END"; fi enddef; %================================================================================================= def proc_mc_out= - message "["&decimal(fig_num)&"]:"&EN; file_output:="temp-mc.aux"; if mc_length<100: nN:=split_str(mc,",")(arg_s); nA:=0; temps:=""; for i=1 upto nN: if i=nN: temps:=temps&arg_s[i]; printf temps; ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; printf temps&arg_s[i]&","; temps:=""; - else: temps:=temps&arg_s[i]&","; fi endfor - else: for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor fi + else: temps:=temps&arg_s[i]&","; + fi + endfor + else: for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor + fi printf EOF; enddef; %================================================================================================= @@ -1312,19 +1350,21 @@ vardef bond_config(expr n)= if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 3 ef n=wv: 2 else: 0 fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% vardef TA(expr s,WT,MI)= - str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_num:=parts_num+1; - parts_com[parts_num][1]:=_set_atom; parts_par[parts_num][1]:=str_cnt; parts_cnt[parts_num]:=1; + str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; pcode_num:=pcode_num+1; + pcode_com[pcode_num][1]:=_set_atom; pcode_par[pcode_num][1]:=str_cnt; pcode_cnt[pcode_num]:=1; str_tbl[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0; - tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI; parts_num enddef; + tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI; pcode_num +enddef; %------------------------------------------------------------------------------------------------- vardef TB(expr s)(text t)= - str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_num:=parts_num+1; - parts_com[parts_num][1]:=_set_atom; parts_par[parts_num][1]:=str_cnt; parts_cnt[parts_num]:=1; + str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; pcode_num:=pcode_num+1; + pcode_com[pcode_num][1]:=_set_atom; pcode_par[pcode_num][1]:=str_cnt; pcode_cnt[pcode_num]:=1; str_tbl[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0; - for list=t: tbl_group[tbl_cnt][incr tbl_atom[tbl_cnt]]:=list-parts_emb_start; endfor parts_num + for list=t: tbl_group[tbl_cnt][incr tbl_atom[tbl_cnt]]:=list-pcode_emb_start; endfor + pcode_num enddef; %================================================================================================= -parts_int:=parts_emi_start; parts_num:=parts_emb_start; +pcode_int:=pcode_emi_start; pcode_num:=pcode_emb_start; %------------------------------------------------------------------------------------------------- C:= TA("C" ,12.0107, 12.0000000); H:= TA("H" , 1.00794, 1.00782503223); D:= TA("D" ,2.012, 2.01410177812); Ag:=TA("{Ag}",107.868, 106.905095); @@ -1353,153 +1393,129 @@ U:= TA("U", 238.0289, 238.05079); V:= TA("V", 50.9415, 50.943957); W:= TA("W", 183.85, 181.948225); Zn:=TA("{Zn}",65.409, 63.92914201); tbl_atom_end:=tbl_cnt; %------------------------------------------------------------------------------------------------- -CH3:=TB("C{H_3_}")(C,H,H,H); CH2:=TB("C{H_3_}")(C,H,H); CN:=TB("CN")(C,N); OH:=TB("OH")(O,H); -COOH:=TB("COOH")(C,O,O,H); COONa:=TB("COO{Na}")(C,O,O,Na); CHO:=TB("CHO")(C,H,O); -NO:=TB("NO")(N,O); NO2:=TB("N{O_2_}")(N,O,O); NH2:=TB("N{H_2_}")(N,H,H); -SH:= TB("SH")(S,H); SO2H:=TB("S{O_2_}H")(S,O,O,H); SO3H:=TB("S{O_3_}H")(S,O,O,O,H); -ONa:=TB("O{Na}")(O,Na); SO3Na:=TB("S{O_3_}{Na}")(S,O,O,O,Na); +if sw_expand=0: + CH3:=TB("C{H_3_}")(C,H,H,H); CH2:=TB("C{H_3_}")(C,H,H); CN:=TB("CN")(C,N); OH:=TB("OH")(O,H); + COOH:=TB("COOH")(C,O,O,H); COONa:=TB("COO{Na}")(C,O,O,Na); CHO:=TB("CHO")(C,H,O); + NO:=TB("NO")(N,O); NO2:=TB("N{O_2_}")(N,O,O); NH2:=TB("N{H_2_}")(N,H,H); + SH:= TB("SH")(S,H); SO2H:=TB("S{O_2_}H")(S,O,O,H); SO3H:=TB("S{O_3_}H")(S,O,O,O,H); + ONa:=TB("O{Na}")(O,Na); SO3Na:=TB("S{O_3_}{Na}")(S,O,O,O,Na); +fi %------------------------------------------------------------------------------------------------- -tbl_group_end:=tbl_cnt; parts_atom_end:=parts_num; +tbl_group_end:=tbl_cnt; pcode_atom_end:=pcode_num; %================================================================================================= for i=3 upto 20: ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90) - for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee)); endfor -Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl); -for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='(); endfor endfor + for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee)); +endfor +Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl); Me:='(); +for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((i,j)); endfor endfor %------------------------------------------------------------------------------------------------- -!:=!1:='((_mk_bond,_arrange_ang)); !!:='(!~db); !!!:='(!~tm); +!:=!1:='((_mk_bond,_arrange_ang)); !!:='(!~db); !!!:='(!~tm); NH:='(N,/H~nl); 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:=?!:='(/_,!); ?!2:='(/_,!2); tBu:=??!:='(/_,/_^60,60); -!?:='(!,/_); !?!:='(!,/_,!); n_:='((_set_add,a_minus)); p_:='((_set_add,a_plus)); + ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee)); +endfor +?!:='(/_,!); ?!!:='(/_,!!); ?!2:='(/_,!2); ??!:='(/_,/_^60,60); ??:='(/_^35,/_^-35); +!?:='(!,/_); !?!:='(!?,!); !??!:='(!,??,!); ?2:='(/!); !?2:='(!,?2); ?2!:='(?2,!); !?2!:='(!?2,!); +n_:='((_set_add,MIS)); p_:='((_set_add,PLS)); zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv); mark_adress:='((_com,_mark)); reset_adress:='((_com,_moff)); reset_length:='((_com,_len_e)); %------------------------------------------------------------------------------------------------- -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,!,??!); OPh:='(O,!,Ph); -S!:='(S,!); S!2:='(S,!,!); S!3:='(S,!,!,!); S!?!:='(S,!,?!); S!??!:='(S,!,??!); +if sw_expand=1: + CH3:='(/H,/H^60,/H^-60); NH:='(N,/H); NH2:='(N,/H^60,/H^-60); NO2:='(N,//O^60,//O^-60); + OH:='(O,!,H); NO:='(N,//O); CONH2:='(//O,!,NH2); SH:='(S,!,H); SO2H:='(S,//O^60,/OH^-60); + SO3H:='(S,/OH,//O^60,//O^-60); CHO:='(//O^-60,/H^60); COOH:='(//O^-60,/OH^60); CN:='(!~tm,N); + ONa:='(O,!,Na); SO3Na:='(S,/ONa,//O^60,//O^-60); +fi +%------------------------------------------------------------------------------------------------- +CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F); +CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br); %------------------------------------------------------------------------------------------------- -COO:='(//O,!,O); COO!:='(COO,!); COO!2:='(COO,!,!); COO!??:='(COO,!,?!); COO!3:='(COO,!,!,!); -CO!:='(//O,!); CO!2:='(//O,!,!); CO!3:='(//O,!,!,!); OCO!:='(O,!,//O,!); -N?!:='(N,!,@-2,0); N?!2:='(N!,!,!); NH!:='(NH,!); NH!2:='(NH,!,!); NH!3:='(NH,!,!,!); -NH!?!:='(NH,!,?!); NHCO!:='(NH,!,//O,!); CONH2:='(//O,!,NH2); ??:='(/_^35,/_^-35); +N!:='(N,!); N?:='(N,/_); N!2:='(N,!3); N!2:='(N,!3); !N:='(!,N); +N?!:='(N,?!); N?2:='(N,?2); N?2!:='(N?2,!); N?!2:='(N,?!2); +S?O:='(S,//O); S?O!:='(S?O,!); ?O?O:='(//O^-35,//O^35); S?O?O:='(S,?O?O); S?O?O!:='(S?O?O,!); +O!:='(O,!); O!2:='(O,!2); O!3:='(O,!3); S!:='(S,!); S!2:='(S,!2); S!3:='(S,!3); %------------------------------------------------------------------------------------------------- -!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !CO!:='(!,//O,!); !CO!2:='(!,CO!2); !CO!3:='(!,CO!3); +?O:='(//O); ?O!:='(?O,!); ?O!2:='(?O,!2); ?O!3:='(?O,!3); !?O:='(!,?O); !?O!:='(!,?O!); +NH!:='(NH,!); NH!2:='(NH,!2); !NH!:='(!,NH!); ?NH2:='(/NH2); ?NH:='(//NH); +%------------------------------------------------------------------------------------------------- +!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !S?O:='(!,S?O); !O:='(!,O); !O!:='(!,O!); !O!2:='(!,O!2); !O!3:='(!,O!3); !S!:='(!,S!); !S!2:='(!,S!2); !S!3:='(!,S!3); -!NH!:='(!,NH!); !NH!2:='(!,NH!2); !NH!3:='(!,NH!3); -!COOH:='(!,COOH); !COO!:='(!,COO!); !COO!2:='(!,COO!2); !CH3:='(!,CH3); !CN:='(!,CN); -!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F); +!COOH:='(!,COOH); ?COOH:='(/COOH); !CH3:='(!,CH3); !CN:='(!,CN); !CHO:='(!,CHO); !NO2:='(!,NO2); +!Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F); !CF3:='(!,CF3); !CCl3:='(!,CCl3); !?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,Ph); +?H:='(/H); ?F:='(/F); ?Cl:='(/Cl); ?OH:='(/OH); !?OH:='(!,?OH); ?OH!:='(?OH,!); %------------------------------------------------------------------------------------------------- -CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br); -CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br); -%------------------------------------------------------------------------------------------------- -lr:='(0,0,0,60 for i==1 upto 10:: ,-60,60 endfor); +lr:='(0,0,0,60 for i==1 upto 10:: ,-60,60 endfor); rl:='(0,0,0,-60 for i==1 upto 10:: ,60,-60 endfor); %------------------------------------------------------------------------------------------------- -R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}"); -R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}"); +R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}"); +R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^");R11:='("{R^11^}"); %------------------------------------------------------------------------------------------------- hexose_hp:='(#1.4,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##); Pyranose_hp:='(#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##); -%------------------------------------------------------------------------------------------------- -xCH3:='(/H,/H^60,/H^-60); xNH:='(N,/H~nl); xNH2:='(N,/H~nl^60,/H~nl^-60); -xNO2:='(N,//O^60,//O^-60); xOH:='(O,/H~nl); xNO:='(N,//O); xCONH2:='(//O,!,xNH2); -xSO2H:='(S,//O^60,/OH^-60); xSO3H:='(S,/OH,//O^60,//O^-60); -xCHO:='(//O^-60,/H^60); xCOOH:='(//O^-60,/xOH^60); xCN:='(/N~tm); xSH:='(S,/H~nl); -!xOH:='(!,xOH); !xCHO:='(!,xCHO); !xCOOH:='(!,xCOOH); !xCH3:='(!,xCH3); !xCN:='(!,xCN); -!xNH2:='(!,xNH2); !xNO2:='(!,xNO2); !xSH:='(!,xSH); %================================================================================================= init_par(parameter_list); %------------------------------------------------------------------------------------------------- -%%%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_num); -%%%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int); -%------------------------------------------------------------------------------------------------- -def expand_set= - CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO:=xNO; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN; - CONH2:=xCONH2; xSH:=xSH; SO2H:=xSO2H; SO3H:=xSO3H; !SH:=!xSH; - !CH3:=!xCH3; !OH:=!xOH; !NH2:=!xNH2; !CHO:=!xCHO; !COOH:=!xCOOH; !CN:=!xCN; !NO2:=!xNO2; enddef; +for i=pcode_emb_start+1 upto pcode_num: pcode_all:=pcode_all+pcode_cnt[i]; endfor +message "pcode_emb =" & decimal(pcode_emb_start) &" => " & decimal(pcode_num) & + " [ " & decimal(pcode_all) & " ]"; +message "pcode_emi =" & decimal(pcode_emi_start) &" => " & decimal(pcode_int); %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% vardef checkm(expr s)= - save mc_char,err_cnt,char_cnt,f_depth,cnt_prn_s,cnt_prn_e,cnt_brc_s,cnt_brc_e,cnt_brk_s, - cnt_brk_e,cmm_adr; - string err_str[],err_type[]; - numeric mc_char[],err_adr[],err_code[],cmm_adr[]; - err_cnt:=char_cnt:=code_cnt:=f_depth:=cnt_cmm:=cnt_chgA:=cnt_chgB:=0; - err_type[0]:="no mc-row "; err_type[1]:=" '(' > ')' "; err_type[2]:=" '(' < ')' "; - err_type[3]:=" '{' > '}' "; err_type[4]:=" '{' < '}' "; err_type[5]:=" '[' > ']' "; - err_type[6]:=" '[' < ']' "; err_type[7]:="missing arg"; err_type[8]:="extra arg "; + save mc_char,mc_adr,mc_asc,char_cnt,lens,f_depth; + string err_type[]; + numeric mc_char[],mc_asc[],mc_adr[]; + err_cnt:=char_cnt:=block_cnt:=f_depth:=0; nA:=1; lens:=length(s); + err_type[0]:="no mc-row "; err_type[1]:="mismatch () "; err_type[2]:="mismatch {} "; + err_type[3]:="mismatch [] "; err_type[4]:="missing arg "; err_type[5]:="extra arg "; %--------------------------------------------------------------------------------------------- if mc_row>=1: - for i=1 upto length(s): - tempc:=subc(i,s); if tempc<>" ": mc_char[incr char_cnt]:=ASCII(tempc); fi endfor - mc_char[0]:=mc_char[char_cnt+1]:=mc_char[char_cnt+2]:=a_cmm; - %-- argument missing chkeck -------------------------------------------------------------- - cnt_prn_s:=cnt_prn_e:=cnt_brc_s:=cnt_brc_e:=cnt_brk_s:=cnt_brk_e:=cnt_inline_def:=0; - cnt_at:=cnt_cmm:=cnt_and:=cnt_gtn:=cnt_equ:=cnt_cln:=cnt_bar:=cnt_bars:=cnt_tld:=cnt_hat:=0; - cnt_bqt:=cnt_ltn:=cnt_hsh:=cnt_hshs:=f_depth:=nA:=0; + for i=1 upto 128: tbl_asc[i]:=0; endfor + for i=1 upto lens: mc_char[i]:=ASCII(subc(i,s)); endfor forever: - nA:=nA+1; nB:=mc_char[nA-1]; nC:=mc_char[nA]; nD:=mc_char[nA+1]; - if nC=a_cmm: if f_depth=0: cmm_adr[incr cnt_cmm]:=nA; fi - ef nC=a_ast: - if nD=a_sls: - if mc_char[nA+2]=a_ast: if mc_char[nA+3]=a_cmm: proc_err(7,nA) nA:=nA+2; fi % */* x - ef mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % */ x - ef nD=a_ast: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi fi % ** x - ef nC=a_sls: if nD=a_sls: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % // x - ef nD=a_ast: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % /* x - ef nD=a_cmm: proc_err(7,nA) fi % / x - ef nC=a_hsh: cnt_hsh:=cnt_hsh+1; % #+## - if nD=a_hsh: cnt_hshs:=cnt_hshs+1; nA:=nA+1; % ## - ef nD=a_cmm: proc_err(7,nA) fi if nB<>a_cmm: proc_err(8,nA) fi % a # x - ef nC=a_dol: if nD=a_cmm: proc_err(7,nA) fi % $ x - ef nC=a_equ: cnt_equ:=cnt_equ+1; - if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x = x - ef nC=a_cln: cnt_cln:=cnt_cln+1; - if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x : x - ef nC=a_amk: cnt_at:=cnt_at+1; - if nD= a_cmm: proc_err(7,nA) fi if nB<>a_cmm: proc_err(8,nA) fi % a @ x - ef nC=a_and: cnt_and:=cnt_and+1; - if nD= a_cmm: proc_err(7,nA) fi if nB<>a_cmm: proc_err(8,nA) fi % a & x - ef nC=a_gtn: cnt_gtn:=cnt_gtn+1; - ef nC=a_ltn: cnt_ltn:=cnt_ltn+1; - if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x > x - ef nC=a_tld: cnt_tld:=cnt_tld+1; - if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ~ x - ef nC=a_hat: cnt_hat:=cnt_hat+1; - if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ^ x - ef nC=a_bqt: cnt_bqt:=cnt_bqt+1; - if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ` x - ef nC=a_bar: cnt_bar:=cnt_bar+1; % |+|| - if nD= a_bar: cnt_bars:=cnt_bars+1; if mc_char[nA+2]=a_bar: nA:=nA+1; % || - ef mc_char[nA+2]<>a_cmm: proc_err(8,nA) fi % | a - if nB<>a_cmm: proc_err(8,nA) fi fi % a | - ef nC=a_prn_s: if nD= a_cmm: proc_err(7,nA) fi % ( x - cnt_prn_s:=cnt_prn_s+1; f_depth:=1; - if nB=a_qut: cnt_inline_def:=cnt_inline_def+1; fi - ef nC=a_prn_e: cnt_prn_e:=cnt_prn_e+1; f_depth:=0; - ef nC=a_brc_s: if nD= a_cmm: proc_err(7,nA) fi cnt_brc_s:=cnt_brc_s+1; f_depth:=1; % { x - ef nC=a_brc_e: if nD= a_cmm: proc_err(7,nA) fi cnt_brc_e:=cnt_brc_e+1; f_depth:=0; % } x - if nD=a_cln: cnt_chgA:=cnt_chgA+1; ef nD=a_equ: cnt_chgB:=cnt_chgB+1; fi - ef nC=a_brk_s: if nD= a_cmm: proc_err(7,nA) fi cnt_brk_s:=cnt_brk_s+1; f_depth:=1; % [ x - ef nC=a_brk_e: if nB= a_cmm: proc_err(7,nA) fi cnt_brk_e:=cnt_brk_e+1; f_depth:=0; % x ] + temps:=substring (nA-1,nA) of s; + if (temps<>",")and(temps<>" "): nF:=0; + for j=1 upto rw_cnt: nC:=lenw[j]-1; + if substring (nA-1,nA+nC) of s=rw[j]: + for k=1 upto nC: mc_char[nA]:=j; mc_char[nA+k]:=BLK; endfor + nF:=1; nA:=nA+nC; + fi + exitif nF=1; + endfor + fi + nA:=nA+1; exitif nA>=lens; + endfor + for i=1 upto lens: + if mc_char[i]<>BLK: mc_asc[incr char_cnt]:=mc_char[i]; mc_adr[char_cnt]:=i; fi + endfor + mc_asc[0]:=mc_asc[char_cnt+1]:=CMA; + %-- argument check ------------------------------------------------------------------------- + for i=1 upto char_cnt: + nA:=mc_asc[i-1]; nB:=mc_asc[i]; nC:=mc_asc[i+1]; tbl_asc[nB]:=tbl_asc[nB]+1; + if nB=CMA: if f_depth=0: block_cnt:=block_cnt+1; fi + ef (nB=EQU)or(nB=CLN)or(nB=HAT)or(nB=BQT)or(nB=TLD)or(nB=LTN): % =,:,^,`,~,> + if (nA=CMA)or(nC=CMA): proc_err(4,i) fi + ef (nB=AMK)or(nB=AMP)or(nB=GTN)or(nB=HSH): % @,&,<,# + if nA<>CMA: proc_err(5,nB) fi if nC=CMA: proc_err(4,i) fi + ef (nB=SLS)or((nB>=7)and(nB<=11)): % /,*/*,//,/*,*/,** + if (nA<>CMA)and(nA<>CLN)and(nA<>PRS): proc_err(5,i) fi + if nC=CMA: proc_err(4,i) fi fi - exitif nA>=char_cnt+1; + if (nB=PRS)or(nB=BRS): f_depth:=f_depth+1; ef (nB=PRE)or(nB=BRE): f_depth:=f_depth-1; fi endfor %-- brackets balance check ----------------------------------------------------------------- - if cnt_prn_s>cnt_prn_e: proc_err(1,0) ef cnt_prn_s<cnt_prn_e: proc_err(2,0) fi - if cnt_brc_s>cnt_brc_e: proc_err(3,0) ef cnt_brc_s<cnt_brc_e: proc_err(4,0) fi - if cnt_brk_s>cnt_brk_e: proc_err(5,0) ef cnt_brk_s<cnt_brk_e: proc_err(6,0) fi + if tbl_asc[PRS]<>tbl_asc[PRE]: proc_err(1,0) fi % mismatch () + if tbl_asc[BRS]<>tbl_asc[BRE]: proc_err(2,0) fi % mismatch {} + if tbl_asc[BKS]<>tbl_asc[BKE]: proc_err(3,0) fi % mismatch [] else: proc_err(0,0) fi %--------------------------------------------------------------------------------------------- - for i=1 upto err_cnt: - message "*"&fdr(3)(i)&" "&err_type[err_code[i]]&fdr(4)(err_adr[i])&" '"&err_str[i]&"'"; - endfor %%%%%%% err_cnt>0: readstring; err_cnt enddef; %------------------------------------------------------------------------------------------------- -def proc_err(expr e,n)= err_adr[incr err_cnt]:=n; err_code[err_cnt]:=e; - if e<=6: err_str[err_cnt]:=" "; else: err_str[err_cnt]:=substring(n-3,n+2) of mc; fi +def proc_err(expr e,n)= + err_cnt:=err_cnt+1; + message "["&decimal(fig_num)&"]:"&err_type[e] + if n>=1: &"("&fdr(3)(n)&") "&substring(mc_adr[n]-2,mc_adr[n]+3) of mc fi ; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def savem(expr s)= @@ -1519,8 +1535,7 @@ def loadm(text s)= numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[]; lines:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1; file_input:=default_library; - sign_s[1]:="="; sign_s[2]:="<>"; sign_s[3]:="<"; sign_s[4]:=">"; sign_s[5]:="<="; - sign_s[6]:=">="; + sign_s1:="="; sign_s2:="<>"; sign_s3:="<"; sign_s4:=">"; sign_s5:="<="; sign_s6:=">="; %----------------------------------------------------------------------------------------------- for list=s: at_colon:=scan_c(":",list); at_equal:=scan_c("=",list); at_less:=scan_c("<",list); @@ -1532,20 +1547,17 @@ def loadm(text s)= else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2; else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi - ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; - fi + ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; fi sT:=substring(0,sign_at-at_n) of list; sV:=substring(sign_at,length(list)) of list; %--------------------------------------------------------------------------------------------- if sign_n=0: if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi ef sT="a": key_s:=sV; sort_oder:=0; - ef sT="d": key_s:=sV; sort_oder:=1; - fi + ef sT="d": key_s:=sV; sort_oder:=1; fi else: filter_tag[incr filter_cnt]:=sT; filter_sign[filter_cnt]:=sign_n; if (sign_n>=3)and(is_num(sV)=1): filter_var[filter_cnt]:=fix_num(sV); - else: filter_var[filter_cnt]:=sV; - fi + else: filter_var[filter_cnt]:=sV; fi fi endfor %----------------------------------------------------------------------------------------------- @@ -1580,8 +1592,7 @@ def loadm(text s)= if filter_n=1: if key_s<>"": sort_tbl[unit_cnt]:=sort_s; fi unit_cnt:=unit_cnt+1; fi ef (firstc=":")or(firstc="="): f_mcf:=1; mc_row:=1; ef (firstc<>"%")or(sw_comment=1): - if f_mcf=1: mc_row:=mc_row+1; - else: info[unit_cnt]:=info_cnt:=split_str(temps,";")(arg_s); + if f_mcf=1: mc_row:=mc_row+1; else: info[unit_cnt]:=info_cnt:=split_str(temps,";")(arg_s); fi fi fi @@ -1594,22 +1605,22 @@ def loadm(text s)= for i=1 upto filter_cnt: message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_var[i]; endfor - if key_s<>"": - message "* Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)"); + if key_s<>"": message "* Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)"); fi fi - message ""; %----------------------------------------------------------------------------------------- if key_s<>"": for i=1 upto unit_cnt: order[i]:=0; endfor for i=1 upto unit_cnt: if sort_oder=0: temps:="~"; for j=1 upto unit_cnt: - if order[j]=0: if sort_tbl[j]<temps: temps:=sort_tbl[j]; min_n:=j; fi fi endfor + if order[j]=0: if sort_tbl[j]<temps: temps:=sort_tbl[j]; min_n:=j; fi fi + endfor order[min_n]:=i; order_tbl[i]:=min_n; ef sort_oder=1: temps:=" "; for j=1 upto unit_cnt: - if order[j]=0: if sort_tbl[j]>temps: temps:=sort_tbl[j]; max_n:=j; fi fi endfor + if order[j]=0: if sort_tbl[j]>temps: temps:=sort_tbl[j]; max_n:=j; fi fi + endfor order[max_n]:=i; order_tbl[i]:=max_n; fi endfor @@ -1636,27 +1647,39 @@ enddef; vardef fix_num(expr s)= sS:=s; nN:=scan_c(".",sS); if nN=0: sS:=fsr(4)(sS); ef nN=1: sS:=" 0"&sS; - ef nN=2: sS:=" "&sS; ef nN=3: sS:=" "&sS; ef nN=4: sS:=" "&sS; fi sS enddef; + ef nN=2: sS:=" "&sS; ef nN=3: sS:=" "&sS; ef nN=4: sS:=" "&sS; + fi + sS +enddef; %------------------------------------------------------------------------------------------------- vardef is_num(expr s)= for i=1 upto length(s): - if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): nN:=1; else: nN:=0; fi endfor nN + if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): nN:=1; else: nN:=0; fi + endfor + nN enddef; -%-------------------------------------------------------------------------------------------------- +%------------------------------------------------------------------------------------------------- vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef; -%-------------------------------------------------------------------------------------------------- +%------------------------------------------------------------------------------------------------- vardef scan_char(expr c,s,d,n)= - nN:=0; if d=0: for i=n upto length(s): if subc(i,s)=c: nN:=i; fi exitif nN>0; endfor - ef d=1: for i=n upto length(s): if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor - ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor fi nN + nN:=0; + if d=0: for i=n upto length(s): if subc(i,s)=c: nN:=i; fi exitif nN>0; endfor + ef d=1: for i=n upto length(s): if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor + ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor + 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 nN:=nN+1; at_char[nN]:=length(s)+1; - for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor nN enddef; + 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_c(":",s); 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; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/graphics/mcf2graph/mcf_exa_soc.mp b/graphics/mcf2graph/mcf_exa_soc.mp index 045e9679a7..108060aa92 100644 --- a/graphics/mcf2graph/mcf_exa_soc.mp +++ b/graphics/mcf2graph/mcf_exa_soc.mp @@ -1,18 +1,18 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% MCF metapost souce file example by Akira Yamaji 2023.05.28 +% MCF metapost souce file example by Akira Yamaji 2024.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.02 -message "* mcf_template 2023.05.28"; +if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.10 +message "* mcf_template 2024.01.03"; message ""; %------------------------------------------------------------------------------ fsize:=(30mm,20mm); max_blength:=4mm; %%%%sw_output:=Fig+Info; %%%%sw_output:=Fig+Calc; -%ext(defaultscale:=.3; label.rt(EN,(0,0));) +%%%%ext(defaultscale:=.3; label.rt(EN,(0,0));) %------------------------------------------------------------------------------ -%ext(defaultfont:=mpfont; defaultscale:=.3; -%label.rt(EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(MW)),(0,0));) +%%%%ext(defaultfont:=mpfont; defaultscale:=.3; +%%%%label.rt(EN&" / "&mw&" / "&fdr(7)(MW_n-scantokens(MW)),(0,0));) %------------------------------------------------------------------------------ %%%%loadm("CAT=biological","MW<200","a:MW"); %%%%loadm("CAT=biological","MW<50.0","a:EN"); diff --git a/graphics/mcf2graph/mcf_example.pdf b/graphics/mcf2graph/mcf_example.pdf Binary files differindex 4b9c5c3461..e282b5b264 100644 --- a/graphics/mcf2graph/mcf_example.pdf +++ b/graphics/mcf2graph/mcf_example.pdf diff --git a/graphics/mcf2graph/mcf_example.tex b/graphics/mcf2graph/mcf_example.tex index 987ac797dc..53ae0a1e17 100644 --- a/graphics/mcf2graph/mcf_example.tex +++ b/graphics/mcf2graph/mcf_example.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2023.05.28 +% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2024.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 5.02 +% ** mcf2graph.mf must be version 5.10 % ** use mcf_library.mcf % ** typeset by LuaLaTeX(luamplib) %------------------------------------------------------------------------- @@ -29,7 +29,7 @@ Author : Akira Yamaji \quad Date : \today \\ Located at : http://www.ctan.org/pkg/mcf2graph \end{center} -{\small *use 'mcf2grapf.mp' ver 5.02 \quad +{\small *use 'mcf2grapf.mp' ver 5.10 \quad *typeset with LuaLaTeX \quad *use molecular library file 'main\_lib.mcf' \\ ** FM(fm):molecular formula (calculated) \quad @@ -55,13 +55,13 @@ sw_output:=Fig+Calc; fsize:=(35mm,24mm); max_blength:=4mm; - loadm("EXA>=1","EXA<=2","a:EXA"); + loadm("EXA=1"); \end{mplibcode} %------------------------------------------------------------------------- \loop% \advance\fig@num\@ne\relax% \advance\col@num\@ne\relax% -\ifnum\fig@num=156 \CONT@false% +\ifnum\fig@num=276 \CONT@false% \else% \sbox{\fig@box}{% \begin{mplibcode} @@ -89,8 +89,11 @@ \fi% %------------------------------------------------------------------------ \ifCONT@\repeat% +\newpage %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{mplibcode} + loadm("EXA=2"); + fig_num:=0; fsize:=(50mm,34mm); fmargin:=(1mm,1mm); max_blength:=4mm; @@ -105,12 +108,13 @@ endfor enddef; \end{mplibcode} -%------------------------------------------------------------------------- +%------------------------------------------------------------------------------ \noindent% \CONT@true% +\fig@num=0% \loop% \advance\fig@num\@ne\relax% -\ifnum\fig@num=165 \CONT@false% +\ifnum\fig@num=9 \CONT@false% \else% \begin{mplibcode}% beginfigm diff --git a/graphics/mcf2graph/mcf_manual.pdf b/graphics/mcf2graph/mcf_manual.pdf Binary files differindex e3ffcc334f..8bf830bd7b 100644 --- a/graphics/mcf2graph/mcf_manual.pdf +++ b/graphics/mcf2graph/mcf_manual.pdf diff --git a/graphics/mcf2graph/mcf_manual.tex b/graphics/mcf2graph/mcf_manual.tex index 5debd57a43..d5a5359cba 100644 --- a/graphics/mcf2graph/mcf_manual.tex +++ b/graphics/mcf2graph/mcf_manual.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2023.05.28 +% Molecular Coding Format manual by Akira Yamaji 2024.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 5.02 +% ** mcf2graph.mf must be version 5.10 % ** use main_lib.mcf % ** typeset by LuaLaTeX(luamplib) %---------------------------------------------------------------------------- @@ -37,7 +37,7 @@ \author{Akira Yamaji} \date{\today} \maketitle -\begin{center} mcf2graph version 5.02 \end{center} +\begin{center} mcf2graph version 5.03 \end{center} \begin{center} Located at http://www.ctan.org/pkg/mcf2graph \end{center} \begin{center} Suggestion or request mail to: mcf2graph@gmail.com \end{center} %----------------------------------------------------------------------------- @@ -53,7 +53,7 @@ fmargin:=(2mm,1mm); fsize:=(40mm,24mm); blength:=5mm; sw_frame:=0; -% Glycine", +% Glycine beginfigm \(<30,NH2,!2,COOH) endfigm % L-Alanine beginfigm \(<30,NH2,!~wb,/_,!,COOH) endfigm @@ -166,9 +166,9 @@ beginfigm ratio_chain_ring:=1; %---------------------------------------------------------------------- \(<15,-30,45,-45,60,$300,$0, - {1^$15,2^$345,3^$30,4^$345}:/_~dt,{5,6}=vf, + {1^$15,2^$345,3^$30,4^$345}:/_~dt,{5,6}=vf ) - add( + ++( defaultscale:=0.5; labeloffset:=2bp; drawarrow B7/*.7{B7right}..{B1right}B1/*.7; label.ulft("-30",B7/*.7); @@ -199,7 +199,7 @@ beginfigm \(<-30,!6, {1^-120,2^60,3^-60,4^60,5^-60,6^60}:/_~dt ) - add( + ++( defaultscale:=0.5; labeloffset:=2bp; drawarrow B7/*.7{B7right}..{B1right}B1/*.7; label.ulft("-60",B7/*.7); @@ -354,7 +354,7 @@ beginfigm labeloffset:=2bp; \(#1,0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0,{1:7}=vf, {3,4^180}:/_~dt) - add( + ++( drawarrow B8/*.7{B8left}..{B3left}B3/*.7; label.urt("90",B8/*.7); drawarrow B9/*.7{B9right}..{B4right}B4/*.7; label.urt("-90",B9/*.7); ) @@ -392,7 +392,7 @@ beginfigm sw_trimming:=0; ratio_chain_ring:=1; \(<-30,!~dm,!,!~dl,!,!~dr,!~db,!~db,!,!~tm) - add(defaultscale:=0.6; labeloffset:=0; + ++(defaultscale:=0.6; labeloffset:=0; label.rt("(dm)",A1+(0,-0.7l)); label.rt("(dl)",A3+(0,-0.7l)); label.rt("(dr)",A5+(0,-0.7l)); @@ -431,7 +431,7 @@ beginfigm sw_trimming:=0; ratio_chain_ring:=1; \(<-30,!~wf,!,!~wb,!,!~zf,!,!~zb,!,!~vf,!,!~vb) - add(defaultscale:=0.6; labeloffset:=0; + ++(defaultscale:=0.6; labeloffset:=0; label.rt("(wf)",A1+(0,-0.7l)); label.rt("(wb)",A3+(0,-0.7l)); label.rt("(zf)",A5+(0,-0.7l)); @@ -464,7 +464,7 @@ beginfigm sw_trimming:=1; ratio_chain_ring:=1; \(<-30,!7,1=dt,3=wv,5=bd,7=bz) - add(defaultscale:=0.6; labeloffset:=0; + ++(defaultscale:=0.6; labeloffset:=0; label.rt("(dt)",A1+(0,-0.6l)); label.rt("(wv)",A3+(0,-0.6l)); label.rt("(bd)",A5+(0,-0.6l)); @@ -531,12 +531,12 @@ beginfigm @(0.05,0.5)\(#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, #.5,{1^$-90,2^$90,3^$-90,4^$90}:/OH,6^$90:/!OH) defaultscale:=0.6; - @(0.5,0.7)\(0~wf_r) add(label.lft("wf_r:",A1);) - @(0.5,0.2)\(0~wf) add(label.lft("wf:",A1);) - @(0.75,0.7)\(0~bd_r) add(label.lft("bd_r:",A1);) - @(0.75,0.2)\(0~bd) add(label.lft("bd:",A1);) - @(1,0.7)\(0~wb_r) add(label.lft("wb_r:",A1);) - @(1,0.2)\(0~wb) add(label.lft("wb:",A1);) + @(0.5,0.7)\(0~wf_r) ++(label.lft("wf_r:",A1);) + @(0.5,0.2)\(0~wf) ++(label.lft("wf:",A1);) + @(0.75,0.7)\(0~bd_r) ++(label.lft("bd_r:",A1);) + @(0.75,0.2)\(0~bd) ++(label.lft("bd:",A1);) + @(1,0.7)\(0~wb_r) ++(label.lft("wb_r:",A1);) + @(1,0.2)\(0~wb) ++(label.lft("wb:",A1);) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -817,13 +817,13 @@ beginfigm sw_numbering:=Bond; ##(1,.9) @( 0,.5)\(<30,?6,{3,11--4}=?6,{11,4}=dt,{12:15}=bd_r) - add(defaultscale:=0.4; label("(1)",p0);) + ++(defaultscale:=0.4; label("(1)",p0);) ##(1,.9) @(.5,.5)\(<30,?6,3=?6,{11--4}=?5,{11,4}=dt,{12:14}=bd_r) - add(defaultscale:=0.4; label("(2)",p0);) + ++(defaultscale:=0.4; label("(2)",p0);) ##(1,.9) @( 1,.5)\(<30,?6,3=?6,{11--4}=?4,{11,4}=dt,{12,13}=bd_r) - add(defaultscale:=0.4; label("(3)",p0);) + ++(defaultscale:=0.4; label("(3)",p0);) endfigm \end{mplibcode} %%%%%%%\vspace{-3mm}% @@ -845,9 +845,9 @@ beginfigm #(60mm,20mm) #@(2mm,2mm) sw_numbering:=Bond; @(0,1)\(?6,{3,10}=?6,16---4=?6,{16,4}=dt,{17:19}=bd_r) - add(defaultscale:=0.4; label("(1)",p0);) + ++(defaultscale:=0.4; label("(1)",p0);) @(1,0)\(?6,{3,10}=?6,16---4=?5,{16,4}=dt,{17,18}=bd_r) - add(defaultscale:=0.4; label("(2)",p0);) + ++(defaultscale:=0.4; label("(2)",p0);) endfigm \end{mplibcode} %%%%%%%%\vspace{-3mm}% @@ -932,7 +932,7 @@ endfigm beginfigm #(70mm,14mm); \(<30,!`1,//O,!2`1,*/H,!2`1,/*H,!2`1,*/*H,!2`1,**?3,!`1) - add(defaultscale:=0.75; + ++(defaultscale:=0.75; label("//",A2-(0,0.45l)); label("*/",A4-(0,0.45l)); label("/*",A6-(0,0.45l)); @@ -1038,7 +1038,7 @@ beginfigm \(?4,{3^-90,3^-30,3^90}:/!3>hz, {1^-60,1,1^60}:/!3>vt ) - add(defaultscale:=0.5; labeloffset:=2bp; + ++(defaultscale:=0.5; labeloffset:=2bp; label.rt(">hz",A8); label.top(">hz",A12); label.top(">hz",A16); @@ -1114,17 +1114,17 @@ endfigm \index{SO}% \index{SOO}% \begin{verbatim} -NH : N,/H~nl N! : N,/_ N!2 : N,/! -SO : S,//O SOO : S,//O^35,//^-35 +NH : N,/H~nl N? : N,/_ N?2 : N,/! +S?O : S,//O S?O?O : S,//O^35,//^-35 -<-30,!2,NH,!2,N!,!2,N!2,SO,!2,SOO,! +<-30,!2,NH,!2,N?,!2,N?2,S?O,!2,S?O?O,! \end{verbatim} %----------------------------------------- \begin{mplibcode} beginfigm - #(60mm,12mm); - sw_trimming:=1; - \(<-30,!2,NH,!2,N!,!2,N!2,!2,SO,!2,SOO,!) +#(60mm,12mm); +sw_trimming:=1; +\(<-30,!2,NH,!2,N?,!2,N?2,!2,S?O,!2,S?O?O,!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1133,48 +1133,51 @@ endfigm \index{??"!}% \index{N?"!}% \begin{verbatim} -?! : /_,! ?? : /_^35,/_-35 -/?! : isopropyl /??! : tert-butyl -/N?! : dimethylamino +?? : /_^35,/_-35 /?! : isopropyl +/??! : tert-butyl /N?! : dimethylamino -<30,!9`1,?!,!,??,!,2:??,4:/??,6:/??!,8:/N?! +<30,!11`1,2:??,4:/!,6:/?!,8:/??!,10:/N?! \end{verbatim} %----------------------------------------- \begin{mplibcode} beginfigm - #(60mm,12mm); - sw_trimming:=1; - \(<30,!9`1,?!,!,??,!,2:??,4:/?!,6:/??!,8:/N?!) +#(60mm,10mm); +sw_trimming:=1; +\(<30,!11`1,2:??,4:/!,6:/?!,8:/??!,10:/N?!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- -\subsubsection{Parts definition} +\subsubsection{User definition} \begin{verbatim} '(..) : user defined parts -iBuOH:='(!,/_,!,OH); +iBuOH:='(!?!,OH); \(<30,?6,{4,6}:/iBuOH) \end{verbatim} %----------------------------------------- \begin{mplibcode} beginfigm - #(60mm,13mm); + #(60mm,10mm); sw_trimming:=1; - iBuOH:='(!,/_,!,OH); + iBuOH:='(!?!,OH); \(<30,?6,{4,6}:/iBuOH) endfigm \end{mplibcode} %----------------------------------------------------------------------------- -\subsubsection{Parts inline definition} +\subsubsection{Inline definition} +\index{+}% \begin{verbatim} -<30,!8,{2,6}:/'(!,/_,!,OH) +a+b : '(a,b) + + <30,!8,{2,6}:/!?!+OH + <30,!8,{2,6}:/'(!?!,OH) \end{verbatim} %----------------------------------------- \begin{mplibcode} beginfigm - #(60mm,13mm) #@(2mm,1mm) + #(60mm,12mm) #@(2mm,1mm) sw_trimming:=1; - \(<30,!8,{2,6}:/'(!,/_,!,OH)) + \(<30,!8,{2,6}:/!?!+OH) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1190,10 +1193,10 @@ endfigm %----------------------------------------- \begin{mplibcode} beginfigm - #(70mm,16mm) #@(2mm,1mm) + #(70mm,13mm) #@(2mm,1mm) sw_trimming:=1; \(<30,?6,@3,\,!3,//O,!,O,n_^60,@$(6,1),H,p_^15) - add(drawdot A1 withpen pencircle scaled 2bp; + ++(drawdot A1 withpen pencircle scaled 2bp; pickup pencircle scaled 0.1bp; for i=0 upto 6: draw (A1+(l*i,l-3bp))--(l*i,l+3bp); @@ -1213,7 +1216,7 @@ endfigm %----------------------------------------- \begin{mplibcode} beginfigm - #(75mm,14mm) |<(8mm) + #(75mm,13mm) |<(8mm) sw_numbering:=Atom; numbering_end:=15; \(<30,!14,{2,6:10,14}:/_~bd_r`0.5) endfigm @@ -1284,10 +1287,10 @@ beginfigm #(50mm,15mm) |=(6mm) mangle:=0; @(0.2,0.5)\(Ph) - add(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);) + ++(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);) mangle:=30; @(0.8,0.5)\(Ph) - add(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);) + ++(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);) endfigm \end{mplibcode} %------------------------------------------------------------------------------ @@ -1309,7 +1312,7 @@ beginfigm sw_frame:=Bothside; #(40mm,15mm); \(<30,Ph) - ext(pickup pencircle scaled 0.2pt; + **(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor @@ -1330,7 +1333,7 @@ beginfigm sw_frame:=Bothside; #(40mm,15mm) |=(0.1) \(<30,Ph) - ext(pickup pencircle scaled 0.2pt; + **(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor @@ -1351,7 +1354,7 @@ beginfigm sw_frame:=Bothside; #(40mm,15mm) |=(8mm) \(<30,Ph) - ext(pickup pencircle scaled 0.2pt; + **(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor @@ -1374,7 +1377,7 @@ beginfigm sw_frame:=Bothside+Mol; #(40mm,15mm) ##(1,1) \(<30,Ph) - ext(pickup pencircle scaled 0.2pt; + **(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor @@ -1394,7 +1397,7 @@ beginfigm sw_frame:=Bothside+Mol; #(40mm,15mm) ##(0.25,1) \(<30,Ph) - ext(pickup pencircle scaled 0.2pt; + **(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor @@ -1413,7 +1416,7 @@ beginfigm sw_frame:=Bothside+Mol; #(40mm,15mm) ##(11mm,11mm) \(<30,Ph) - ext(pickup pencircle scaled 0.2pt; + **(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor @@ -1461,7 +1464,7 @@ beginfigm sw_frame:=sw_frame+Mol; #(40mm,15mm) ##(1,0.8) @(10mm,4mm) \(<30,Ph) - ext(drawdot p1 withpen pencircle scaled 3pt; + **(drawdot p1 withpen pencircle scaled 3pt; pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1490,7 +1493,7 @@ beginfigm sw_frame:=Outside; #(40mm,12mm); \(<30,Ph) - ext(pickup pencircle scaled 0.2pt; + **(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor @@ -1516,7 +1519,7 @@ beginfigm sw_frame:=Bothside+Mol; #(40mm,12mm) #@(10mm,2mm) \(<30,Ph) - ext(pickup pencircle scaled 0.2pt; + **(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor @@ -1539,7 +1542,7 @@ beginfigm offset_thickness:=0.0pt; @(0.1,0.5)\(<30,Ph) offset_thickness:=0.2pt; @(0.55,0.5)\(<30,Ph) offset_thickness:=0.5pt; @(1,0.5)\(<30,Ph) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.0pt",(0,1bp)); label.urt("0.2pt",(0.36w,1bp)); label.urt("0.5pt",(0.7w,1bp)); @@ -1559,7 +1562,7 @@ beginfigm offset_bond_gap:=0.0pt; @(0.1, 0.5)\(<30,Ph) offset_bond_gap:=0.3pt; @(0.55,0.5)\(<30,Ph) %<<== default offset_bond_gap:=1.0pt; @(1, 0.5)\(<30,Ph) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.0pt",(0,1bp)); label.urt("0.3pt",(0.36w,1bp)); label.urt("1.0pt",(0.7w,1bp)); @@ -1579,7 +1582,7 @@ beginfigm offset_atom:=0.0pt; @(0.1, .5)\(<30,?6,3:O) offset_atom:=0.8pt; @(.55, .5)\(<30,?6,3:O) %<<== default offset_atom:=2.0pt; @(1, .5)\(<30,?6,3:O) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.0pt",(0,1bp)); label.urt("0.8pt",(0.36w,1bp)); label.urt("2.0pt",(0.7w,1bp)); @@ -1599,7 +1602,7 @@ beginfigm offset_wedge:=0.0pt; @(0.1,0.5)\(<30,?6,5:*/_) offset_wedge:=0.4pt; @(0.55,0.5)\(<30,?6,5:*/_) %<<== default offset_wedge:=1.0pt; @(1, 0.5)\(<30,?6,5:*/_) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.0pt",(0,1bp)); label.urt("0.4pt",(0.36w,1bp)); label.urt("1.0pt",(0.7w,1bp)); @@ -1622,7 +1625,7 @@ beginfigm |<(5mm) @(0, .5)\(<45,?4) |<(8mm) @(.4,.5)\(<45,?4) |<(10mm) @(1, .5)\(<45,?4) %<<== default - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label("5mm", (0.075w,0.5h)); label("8mm", (0.42w,0.5h)); label("10mm",(0.88w,0.5h)); @@ -1644,7 +1647,7 @@ beginfigm ratio_thickness_bond:=0.005; @(0.1,0.5)\(<30,Ph) ratio_thickness_bond:=0.015; @(.55,0.5)\(<30,Ph) %<<== default ratio_thickness_bond:=0.03; @(1, 0.5)\(<30,Ph) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.005",(0,1bp)); label.urt("0.015",(0.36w,1bp)); label.urt("0.030",(0.7w,1bp)); @@ -1664,7 +1667,7 @@ beginfigm ratio_char_bond:=1.0; @(0, 0.5)\(<30,?6,6:O,3:NH) ratio_char_bond:=1.5; @(.5,0.5)\(<30,?6,6:O,3:NH) %<<== default ratio_char_bond:=2.0; @( 1,0.5)\(<30,?6,6:O,3:NH) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("1.0",(0,1bp)); label.urt("1.5",(0.36w,1bp)); label.urt("2.0",(0.7w,1bp)); @@ -1684,7 +1687,7 @@ beginfigm ratio_bondgap_bond:=0.10; @(0.1,0.5)\(<30,Ph) ratio_bondgap_bond:=0.15; @(.55,0.5)\(<30,Ph) %<<== default ratio_bondgap_bond:=0.20; @(1 ,0.5)\(<30,Ph) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.10",(0,1bp)); label.urt("0.15",(0.36w,1bp)); label.urt("0.20",(0.7w,1bp)); @@ -1704,7 +1707,7 @@ beginfigm ratio_atom_bond:=0.25; @(0.1,0.5)\(<30,?6,3:O) ratio_atom_bond:=0.33; @(.55,0.5)\(<30,?6,3:O) %<<== default ratio_atom_bond:=0.45; @(1, 0.5)\(<30,?6,3:O) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.25",(0,1bp)); label.urt("0.33",(0.36w,1bp)); label.urt("0.45",(0.7w,1bp)); @@ -1724,7 +1727,7 @@ beginfigm ratio_wedge_bond:=0.1; @(0.05,.5)\(?6,4:*/_) ratio_wedge_bond:=0.12; @(.55, .5)\(?6,4:*/_) %<<== default ratio_wedge_bond:=0.2; @(1 , .5)\(?6,4:*/_) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.10",(0,1bp)); label.urt("0.12",(0.36w,1bp)); label.urt("0.20",(0.7w,1bp)); @@ -1747,7 +1750,7 @@ beginfigm ratio_atomgap_atom:=0.00; @(0, .5)\(scantokens(mc)) ratio_atomgap_atom:=0.050; @(.5,.5)\(scantokens(mc)) %<<== default ratio_atomgap_atom:=0.12; @(1, .5)\(scantokens(mc)) - ext(defaultscale:=0.75; labeloffset:=1bp; + **(defaultscale:=0.75; labeloffset:=1bp; label.urt("0.00",(0.05w,1bp)); label.urt("0.05",(0.45w,1bp)); label.urt("0.12",(0.85w,1bp)); @@ -1767,7 +1770,7 @@ beginfigm ratio_chain_ring:= 0.4; @(0.05,.5)\(<30,?6,4:/!) ratio_chain_ring:= 0.66; @(.45, .5)\(<30,?6,4:/!) %<<== default ratio_chain_ring:= 1; @(1, .5)\(<30,?6,4:/!) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.40",(0,1bp)); label.urt("0.66",(0.3w,1bp)); label.urt("1.0" ,(0.62w,1bp)); @@ -1788,7 +1791,7 @@ beginfigm ratio_hashgap_bond:=0.06; @(0.08,.5)\(scantokens(mc)) ratio_hashgap_bond:=0.12; @( .55,.5)\(scantokens(mc)) %<<== default ratio_hashgap_bond:=0.20; @(1, .5)\(scantokens(mc)) - ext(defaultscale:=0.6; labeloffset:=1bp; + **(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.06",(0,1bp)); label.urt("0.12",(0.4w,1bp)); label.urt("0.20",(0.77w,1bp)); @@ -2135,7 +2138,7 @@ beginfigm \(<30,Ph,2:N) endfigm (check mcf and compile) beginfigm - ''("<30,Ph,}2:N") % ** extra '}' + ''("<30,Ph,2:") % ** '2:' missing arg if \*(mc)=0: \(scantokens(mc)) fi endfigm ** \*(mc) : error count @@ -2147,13 +2150,13 @@ beginfigm ''("<30,Ph,2:N") sw_trimming:=0; #(12mm,12mm); - \\ + if \*(mc)=0: \(scantokens(mc)) fi endfigm beginfigm - ''("<30,Ph,2):N") + ''("<30,Ph,2:") sw_trimming:=0; #(12mm,12mm); - \\ + if \*(mc)=0: \(scantokens(mc)) fi endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -2201,6 +2204,7 @@ putm: put figure \newpage \subsection{add()} \index{add()}% +\index{++()}% \index{plus}% \index{minus}% \index{lonepair}% @@ -2239,6 +2243,7 @@ putm: put figure \begin{verbatim} (Add label to molecule) +++(): add() w: molecular width h: molecular height aw: atom font size @@ -2274,7 +2279,7 @@ lonepair r: ':' rotated r lonepairdiam = 0.3aw (default) lonepairspace = 0.7aw (default) -** : scaled +# : scaled << : rotated a /* b : point b of a @@ -2282,7 +2287,7 @@ beginfigm #(70mm,40mm) ##(.91,.9) |<(10mm) sw_frame:=sw_frame+Atom+Mol; @(.5,.85)\(<30,?6,{2,5}:O) - add( + ++( defaultscale:=.8; labeloffset:=.3aw; dotlabel.lft("p0",p0); @@ -2313,7 +2318,7 @@ beginfigm #(70mm,40mm) ##(.91,.9) |<(10mm) sw_frame:=sw_frame+Atom+Mol; @(.5,.85)\(<30,?6,{2,5}:O) - add( + ++( defaultscale:=.8; labeloffset:=.3aw; dotlabel.lft("p0",p0); @@ -2345,26 +2350,26 @@ beginfigm %--------------------------------------- @(0,0)\(<30,Ph,3=dl,4:/NH2) %--------------------------------------- - add( + ++( labeloffset:=.7aw; label.top(lone_pair 90,A7); drawarrow - (A7+up**1.2aw){A7left} + (A7+up#1.2aw){A7left} ..{B7right}B7/*0.3; drawarrow - B3m..A3+B2up**1.5aw..{A3down}A3; + B3m..A3+B2up#1.5aw..{A3down}A3; ) %--------------------------------------- @(1,0)\(<30,?6,{1,5}=dl,4://NH2) %--------------------------------------- - add( + ++( labeloffset:=.7aw; label.top(plus,A7); label.urt(minus,A3); - label(lonepair A3ang,A3+A3up**.7aw); + label(lonepair A3ang,A3+A3up#.7aw); ) %--------------------------------------- - ext(drawdblarrow (.4w,.4h)..(.55w,.4h);) + **(drawdblarrow (.4w,.4h)..(.55w,.4h);) %--------------------------------------- endfigm \end{verbatim} @@ -2375,26 +2380,27 @@ beginfigm %------------------------------------------- @(0,0)\(<30,Ph,3=dl,4:/NH2) %------------------------------------------- - add(labeloffset:=.7aw; + ++(labeloffset:=.7aw; label.top(lonepair 90,A7); - drawarrow (A7+up**1.2aw){A7left}..{B7right}B7/*0.3; - drawarrow B3m..A3+B2up**1.5aw..{A3down}A3; + drawarrow (A7+up#1.2aw){A7left}..{B7right}B7/*0.3; + drawarrow B3m..A3+B2up#1.5aw..{A3down}A3; ) %------------------------------------------- @(1,0)\(<30,?6,{1,5}=dl,4://NH2) %------------------------------------------- - add(labeloffset:=.7aw; + ++(labeloffset:=.7aw; label.top(plus,A7); label.urt(minus,A3); - label(lonepair A3ang,A3+A3up**.7aw); + label(lonepair A3ang,A3+A3up#.7aw); ) - ext(drawdblarrow (0.4w,0.4h)..(0.55w,0.4h);) + **(drawdblarrow (0.4w,0.4h)..(0.55w,0.4h);) endfigm \end{mplibcode} %----------------------------------------------------------------------------- \newpage \subsection{ext()} \index{ext()}% +\index{**()}% \index{w0}% \index{h0}% \index{aw}% @@ -2405,6 +2411,7 @@ endfigm \begin{verbatim} (Extra label to figure) +**(): ext() w: figure width h: figure height w0: figure width-2xpart(fmargin) @@ -2428,20 +2435,20 @@ beginfigm <-210,60`1,60`1,60`1,{1,3}=dl, 1:/R1,4:/R2^-60 ) - add( + ++( defaultscale:=0.6; label.bot("Diene",p0+(0.5w,0)); ) @(0.4,0.5)\( <-30,-60`1,1=dl,1:/R3,2:/R4^60) - add(defaultscale:=0.6; + ++(defaultscale:=0.6; label.bot("Dienophile",p0+(.5w,0)); ) @(0.9,0.5)\( <30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1 ) %--------------------------------------- - ext( + **( drawarrow (.52w,.5h)..(.6w,.5h); defaultscale:=0.7; label("+",(0.25w,0.5h)); @@ -2461,20 +2468,20 @@ beginfigm <-210,60`1,60`1,60`1,{1,3}=dl, 1:/R1,4:/R2^-60 ) - add( + ++( defaultscale:=0.6; label.bot("Diene",p0+(0.5w,0)); ) @(0.4,0.5)\( <-30,-60`1,1=dl,1:/R3,2:/R4^60) - add(defaultscale:=0.6; + ++(defaultscale:=0.6; label.bot("Dienophile",p0+(.5w,0)); ) @(0.9,0.5)\( <30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1 ) %--------------------------------------- - ext( + **( drawarrow (.52w,.5h)..(.6w,.5h); defaultscale:=0.7; label("+",(0.25w,0.5h)); @@ -2497,7 +2504,7 @@ endfigm beginfigm _"?4"@(0.5,1)\(?4) %------------------------------- - ext(label.top(EN,(0.5w,0));) + **(label.top(EN,(0.5w,0));) %------------------------------- endfigm beginfigm @@ -2516,7 +2523,7 @@ endfigm beginfigm _"?4"#(12mm,15mm)@(0.5,1)\(?4) %------------------------------- - ext(label.top(EN,(0.5w,0));) + **(label.top(EN,(0.5w,0));) %------------------------------- endfigm beginfigm @@ -2608,7 +2615,7 @@ beginfigm ''( "<30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ", " {-1,-4,-6}=dl,-2://O,-3:/O!, ", - " @9,\,NH,!,//O,! ") + " 9:/NH!+?O! ") #(40mm,20mm) \\ endfigm \end{verbatim} @@ -2619,7 +2626,7 @@ beginfigm ''( "<30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ", " {-1,-4,-6}=dl,-2://O,-3:/O!, ", - " @9,\,NH,!,//O,! ") + " 9:/NH!+?O! ") #(40mm,20mm) \\ endfigm \end{mplibcode} @@ -2677,7 +2684,7 @@ beginfigm " @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ") %----------------------------------------------------------------------- \\ - ext(defaultscale:=0.8; + **(defaultscale:=0.8; label.lrt("EN: "&EN,(0,h)); label.lrt("fm: "&fm,(0,h-5mm)); label.lrt("mw: "&mw,(0,h-9mm)); @@ -2701,7 +2708,7 @@ beginfigm " @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ") %----------------------------------------------------------------------- \\ - ext(defaultscale:=0.8; + **(defaultscale:=0.8; label.lrt("EN: "&EN,(0,h)); label.lrt("fm: "&fm,(0,h-5mm)); label.lrt("mw: "&mw,(0,h-9mm)); @@ -2719,7 +2726,7 @@ beginfigm "?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ", " 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ", " @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", - " @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ") + " @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/O!+?O! ") %------------------------------------------------------------------ #(140mm,30mm) if \*(mc)=0: @@ -2740,7 +2747,7 @@ beginfigm "?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ", " 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ", " @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", - " @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ") + " @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/O!+?O! ") %------------------------------------------------------------------- #(160mm,40mm) if \*(mc)=0: @(0, 0.5)\(scantokens(mc)) @@ -3230,25 +3237,24 @@ file name = 'temp-mc.aux' \paragraph{(Output)} \begin{verbatim} =========================================================================== - No[3],Name<Cytosine>,Category<biological>,File<main_lib.mcf> + No[5],Name<Cytosine>,Category<biological>,File<main_lib.mcf> --------------------------------------------------------------------------- -<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 +<30,?6,{4,6}=db,4:N,3://O,2:NH,5:/NH2 --------------------------------------------------------------------------- - Row[1],Length[37],Commands[7],&Code[59],Warning[0] + Row[1],Length[37],Block[7],Code pair[59],Warning[0] --------------------------------------------------------------------------- - =[1]({}=[1]), :[4]({}:[0]), '()[0] - @[0],&[0],<[1],~[0],^[0],`[0],>[0],|[0],||[0],#[0],##[0] + =[1] :[4] ?[1] <[1] --------------------------------------------------------------------------- - Width[30.92432],Height[42.36536], Shift x[0],Shift y[-12.99213] - Bond length[11.33856],Atom size[4.8819] + Width[30.92419],Height[42.36527], Shift x[-1.77635],Shift y[-12.9921] + Bond length[11.33855],Atom size[4.881881] --------------------------------------------------------------------------- Atom[9],Bond[9],Ring[1],Hide H[2] < NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg> A1 C ( 0 , 0 ) 3 1 - A2 N ( 1 , 0 ) 3 + A2 N ( 1 , -1 ) 3 A3 C ( 2 , 0 ) 4 A4 N ( 2 , 1 ) 3 - A5 C ( 1 , 2 ) 4 + A5 C ( 1 , 1 ) 4 A6 C ( 0 , 1 ) 3 1 A7 O ( 3 , 0 ) 2 A8 H ( 1 , -1 ) 1 @@ -3261,19 +3267,19 @@ file name = 'temp-mc.aux' B4 4 -> 5 ( 2) 150 ( 150) 1 ( 11) B5 5 -> 6 ( 1) 210 ( -150) 1 ( 11) B6 6 -> 1 ( 2) 270 ( -90) 1 ( 11) - B7 3 -> 7 ( 2) 330 ( -30) 0.66 ( 7) - B8 2 -> 8 ( 1) 270 ( -90) 0.36 ( 4) - B9 5 -> 9 ( 1) 90 ( 90) 0.66 ( 7) + B7 3 -> 7 ( 2) 330 ( -30)0.660000 ( 7) + B8 2 -> 8 ( 1) 270 ( -90)0.359999 ( 4) + B9 5 -> 9 ( 1) 90 ( 90)0.660000 ( 7) --------------------------------------------------------------------------- <atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ] - C ( 12.0107)[ 12] * 4 48.04279[ 48] - H ( 1.00793)[ 1.00783] * 5 5.03967[ 5.03914] - N ( 14.0067)[ 14.00307] * 3 42.0201[ 42.0092] - O ( 15.9994)[ 15.99492] * 1 15.9994[ 15.99492] - Molecular Weight [Mono Isotopic] = 111.1019[ 111.04326] + C ( 12.0107)[ 12] * 4 48.0428[ 48] + H (1.0079400)[1.0078250] * 5 5.03969[5.0391251611] + N ( 14.0067)[14.003074] * 3 42.0200[42.009222013] + O ( 15.9994)[15.994914] * 1 15.9994[15.994914619] + Molecular Weight [Mono Isotopic] = 111.1019[ 111.043261] --------------------------------------------------------------------------- - Weight Calc: 111.1019 / Input: 111.10 / weight gap= 0.00195 - Fomula Calc: C4H5N3O + Weight Calc: 111.1019 - Input: 111.10 = 0.0019999 + Fomula Calc: C4H5N3O =========================================================================== \end{verbatim} \newpage diff --git a/graphics/mcf2graph/template_lib.mcf b/graphics/mcf2graph/template_lib.mcf index e06f4a9a72..19f82643ff 100644 --- a/graphics/mcf2graph/template_lib.mcf +++ b/graphics/mcf2graph/template_lib.mcf @@ -1,6 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf template file mcf_template.mcf by Akira Yamaji 2023.05.15 +% mcf template file mcf_template.mcf by Akira Yamaji 2024.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% must use version 5.10 % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out % first character of line ":" start MCF @@ -23,7 +24,7 @@ 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>rl,12'^-15>lr}:*/OCO! + @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/?O!+O! %------------------------------------------------------------------- * %%%%%% start ext(...) %%%%%% defaultscale:=0.5; diff --git a/graphics/mcf2graph/template_soc.mp b/graphics/mcf2graph/template_soc.mp index 7354f51d48..6948af9fb6 100644 --- a/graphics/mcf2graph/template_soc.mp +++ b/graphics/mcf2graph/template_soc.mp @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% MCF compile template file by Akira Yamaji 2023.05.15 +% MCF compile template file by Akira Yamaji 2024.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.01 -message "* mcf_template 2023.05.15"; +if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.10 +message "* mcf_template 2024.01.03"; message ""; %------------------------------------------------------------------------------ %%%%ext(defaultscale:=.3; label.rt(EN,(0,0));) |