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-rw-r--r--graphics/mcf2graph/main_lib.mcf130
1 files changed, 122 insertions, 8 deletions
diff --git a/graphics/mcf2graph/main_lib.mcf b/graphics/mcf2graph/main_lib.mcf
index 3e2bc95a91..f2868a7ab9 100644
--- a/graphics/mcf2graph/main_lib.mcf
+++ b/graphics/mcf2graph/main_lib.mcf
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular library file main_lib.mcf by Akira Yamaji 2024.01.21
+% molecular library file main_lib.mcf by Akira Yamaji 2024.01.25
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% must use version 5.11
+% must use version 5.12
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
% first character of line ":" start MCF
@@ -149,7 +149,7 @@ CAT:biological;EN:L-Lysine;MW:146.19;EXA:-
%------------------------------------------------------------------------------
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:-
@@ -365,12 +365,12 @@ CAT:biological;EN:Salicylic acid;MW:138.12;EXA:-
%------------------------------------------------------------------------------
CAT:biological;EN:Cinnamic acid;MW:148.16;EXA:-
:
-<30,Ph,3:/!d+!COOH
+<30,Ph,3:/!dr+!COOH
;
%------------------------------------------------------------------------------
CAT:biological;EN:Cinnamaldehyde;MW:132.16;EXA:-
:
-<30,Ph,3:/!d+!CHO
+<30,Ph,3:/!dr+!CHO
;
%------------------------------------------------------------------------------
CAT:biological;EN:Caffeic acid;MW:180.16;EXA:1
@@ -380,7 +380,96 @@ CAT:biological;EN:Caffeic acid;MW:180.16;EXA:1
%------------------------------------------------------------------------------
CAT:biological;EN:Vanillin;MW:152.15;EXA:1
:
-<30,Ph,2:/OH,3:/O!,5:/CHO
+<30,Ph,1:/OH,6:/O!,4:/CHO
+;
+CAT:biological;EN:alfa-Terpinene;MW:136.24;EXA:-
+:
+<30,?6,3:/?!,6:/_,{3,5}=db
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:beta-Terpinene;MW:136.24;EXA:-
+:
+<30,?6,3:/?!,6://_,3=db
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:gamma-Terpinene;MW:136.24;EXA:-
+:
+<30,?6,3:/?!,6:/_,{3,6}=db
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:delta-Terpinene;MW:136.24;EXA:-
+:
+<30,?6,3://?!,6:/_,5=db
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Eugenol;MW:164.20;EXA:-
+:
+<30,Ph,1:/OH,6:/O!,4:/!+!d
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Thymol;MW:150.22;EXA:-
+:
+<30,Ph,4:/OH,3:/?!,6:/_
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Anisaldehyde;MW:136.15;EXA:-
+:
+<30,Ph,4:/CHO,1:/O!
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Benzaldehyde;MW:106.12;EXA:-
+:
+<30,Ph,4:/CHO
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:gamma-Nonalactone;MW:156.23;EXA:-
+:
+<18,?5,2:O,1:?O,3^-12:/!4
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:gamma-Undecalactone;MW:184.27;EXA:-
+:
+<18,?5,2:O,1:?O,3^-12:/!6
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Muscone;MW:238.40;EXA:-
+:
+<-72,#1,60,-48,60,60,-48,60,60,-48,60,60,-48,60,60,-48,##,&1,9:?O,7:/_
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:alfa-Pinene;MW:136.24;EXA:-
+:
+<30,?6,3:??,5:/_,5=db,@2,180~zf`1,&4~zb
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:beta-Pinene;MW:136.24;EXA:-
+:
+<30,?6,3:??,5://_,@2,180~zf`1,&4~zb
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Neral;MW:152.24;EXA:-
+:
+<30,!?,!d,!3,?,!d,-60,CHO
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Geranial;MW:152.24;EXA:-
+:
+<30,!?,!d,!3,?,!d,!,CHO
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:p-Cymene;MW:134.21;EXA:-
+:
+<30,Ph,4:/?!,1:/_
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Benzyl-acetate;MW:150.18;EXA:-
+:
+<30,Ph,@4,\,?O!,O!,!,Ph
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Benzyl-benzoate;MW:212.25;EXA:-
+:
+<30,Ph,4:/!O!+?O!
;
%------------------------------------------------------------------------------
CAT:biological;EN:Stearic acid;MW:284.48;EXA:1
@@ -756,7 +845,7 @@ CAT:biological;EN:Psilocybin;MW:284.248;EXA:1
CAT:biological;EN:Tetrodotoxine;MW:319.27;EXA:1
:
#1,<60,-90,60,-30`1.15,150,60,&1,@3,-135,60,-30`1.15,150,&4,
- @10,\,O,60`1.33,60,&($3)~si_,@8,-15~si_,O,&12,##,
+ @10,\,O,60`1.33,60,&$3~si_,@8,-15~si_,O,&12,##,
@9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,2:NH,6^180:NH
;
%------------------------------------------------------------------------------
@@ -828,6 +917,26 @@ 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,
{5,9}:/*_,{11,16,18'}:*/OH,19:/*NH2
;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Dicumarol;MW:336.295;EXA:-
+:
+<30,Ph,3=?6,@8,\`1.5,!`1.5,?6,-4=Ph2,{8,14}=db,{10,16}:O,{9,17}:?O,{7,13}:/OH
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Dihydroxybergamotin;MW:338.40;EXA:-
+:
+<30,Ph,3=?6,6=?5,{10,13}=db,{7,13}:O,8:?O,@5,\,O,!2,!d,/_,!3,/OH,!,??,!OH
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Bergamotin;MW:338.40;EXA:-
+:
+<30,Ph,3=?6,6=?5,{10,13}=db,{7,13}:O,8:?O,@5,\,O,!2,!d,/_,!3,!d,?!
+;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Alkannin;MW:288.29;EXA:-
+:
+<30,Ph,3=?6,9=db,{2,5}:/OH,{7,10}:?O,@8,\,/*OH,!2,!d,?!
+;
%==============================================================================
CAT:synthetic;EN:Benzene;MW:78.11;EXA:-
:
@@ -2164,7 +2273,7 @@ CAT:pesticide;EN:Benalaxyl;MW:325.4;EXA:-
%------------------------------------------------------------------------------
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:1
@@ -2846,6 +2955,11 @@ CAT:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:-
:
<30,?6,6=dl,4:N,2:O,1:/_,5:?O,6:/Ph,@4,\,??,!Ph,{-4,-2}:/Cl
;
+%------------------------------------------------------------------------------
+CAT:biological;EN:Pyrrolnitrin;MW:111;EXA:-
+:
+<30,Ph,@3,\,?5,{8,11}=db,{1,11}:/Cl,9:NH,2:/NO2,
+;
%******************************************************************************
CAT:biological;EN:Okadaic acid;MW:805.00;EXA:2
: