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-rw-r--r--graphics/mcf2graph/mcf_data_base.mcf60
1 files changed, 37 insertions, 23 deletions
diff --git a/graphics/mcf2graph/mcf_data_base.mcf b/graphics/mcf2graph/mcf_data_base.mcf
index 7e088381ab..cdcc642523 100644
--- a/graphics/mcf2graph/mcf_data_base.mcf
+++ b/graphics/mcf2graph/mcf_data_base.mcf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.10.10
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.11.23
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
@@ -52,7 +52,7 @@ Cat:biological;EN:L-Leucine;MW:131.16;EXA:1
+
<30,NH2,!~wb,/!?!,!,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:L-Isoleucine;MW:131.16;EXA:9
+Cat:biological;EN:L-Isoleucine;MW:131.16;EXA:-
+
<30,NH2,!~wb,/'(/*_,!2),!,COOH
+------------------------------------------------------------------------------
@@ -358,7 +358,7 @@ Cat:biological;EN:Cholesterol;MW:386.664;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Riboflavin;MW:376.37;EXA:1
+
-<30,Ph,3=?6,9=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_,
+<30,Ph,{3,9}=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_,
@10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH
+------------------------------------------------------------------------------
Cat:biological;EN:Resveratrol;MW:228.24;EXA:1
@@ -434,9 +434,23 @@ Cat:biological;EN:Piperine;MW:285.343;EXA:1
+
<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N
+------------------------------------------------------------------------------
-Cat:biological;EN:Febrifugine;MW:301.346;EXA:1
+Cat:biological;EN:Febrifugine;MW:301.34;EXA:1
+
-<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH
+<30,Ph,3=?6,@9,8=dl,\,!2,!~zb,?6,{7,9}:N,-5:NH,{10,12}://O,-1:*/OH
++------------------------------------------------------------------------------
+Cat:biological;EN:Hypericin;MW:504.44;EXA:1
++
+<30,Ph,{-4,(11,4),(10,12),(9,-4),(19,13),(27,14),(18,24)}=?6,
+ {12,20,22,29,31,33,35}=dl,{16,18,27}=dr,
+ {7,21}://O,{2,6,17,23,25,28}:/OH,{19,26}:/_
++------------------------------------------------------------------------------
+Cat:biological;EN:Camphor;MW:152.23;EXA:1
++
+#1,15,-30,90,90,30,##,&1,@2,0~si_`1.6,&5,{-1^45,-1^-65}:/_,4://O,5:/_^-45
++------------------------------------------------------------------------------
+Cat:biological;EN:Sparteine;MW:234.3803;EXA:1
++
+<30,?6,3=?6,9=wf,10=wb,@8,#1,60,60,N,60,##,&10,-3=?6,3:N,4^60:*/H,11^-60:/*H
+------------------------------------------------------------------------------
Cat:biological;EN:Mitomycine C;MW:334.332;EXA:1
+
@@ -462,7 +476,7 @@ Cat:biological;EN:Baicalein;MW:270.24;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Reserpine;MW:608.688;EXA:1
+
-<54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H,
+<54,Ph,-4=?5,{-2,-4,-3}=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H,
@20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr
+------------------------------------------------------------------------------
Cat:biological;EN:Rotenone;MW:394.423;EXA:1
@@ -497,7 +511,7 @@ Cat:biological;EN:Sesamine;MW:354.35;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Morphine;MW:285.343;EXA:1
+
-<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb,
+<30,Ph,{2,-4}=?6,(1,12)=?5[2],-1:O,-1=zb,
@7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH
+------------------------------------------------------------------------------
Cat:biological;EN:Quinine;MW:324.424;EXA:1
@@ -515,7 +529,7 @@ Cat:biological;EN:Colchicine;MW:399.443;EXA:1
+------------------------------------------------------------------------------
Cat:biological;EN:Lycorine;MW:287.315;EXA:1
+
-<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O,
+<30,Ph,{-4,-2}=?6,{6,(9,12)}=?5,13=dl,8:N,{15,17}:O,
9:/*H^180,10:*/H^60,13:*/OH,14:/*OH
+------------------------------------------------------------------------------
Cat:biological;EN:Ibotenic acid;MW:158.113;EXA:1
@@ -569,27 +583,27 @@ Cat:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1
+------------------------------------------------------------------------------
Cat:synthetic;EN:Naphthalene;MW:128.17;EXA:-
+
-<30,Ph,3=Ph1
+<30,Ph,3=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Anthracene;MW:178.23;EXA:-
+
-<30,Ph,3=Ph1,6=Ph1
+<30,Ph,{3,6}=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:-
+
-<30,Ph,4=Ph1,6=Ph1
+<30,Ph,{4,6}=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:-
+
-<30,Ph,6=Ph1,3=Ph1,-3=Ph1
+<30,Ph,{6,3,-3}=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Chrysene;MW:228.3;EXA:-
+
-<30,Ph2,6=Ph1,4=Ph1,-4=Ph1
+<30,Ph2,{6,4,-4}=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Pyrene;MW:202.25;EXA:-
+
-<30,Ph2,6=Ph1,4=Ph1,(16,7)=?6[3],-2=dl
+<30,Ph2,{6,4}=Ph,(16,7)=?6[3],-2=dl
+------------------------------------------------------------------------------
Cat:synthetic;EN:Kekulene;MW:600.7;EXA:1
+
@@ -779,7 +793,7 @@ Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1
+
<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60,
@5,#1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7,
- {-1,-3,-7}=dl,(-11,-10)=?6[4],@-2,?6,-6=wf,-1=zb,-5=dl,
+ {-1,-3,-7}=dl,(-11,-10)=?6,@-2,?6,-6=wf,-1=zb,-5=dl,
{-1,-6}:O,-3:*/_,@-2,\,*/_,!2,
17:/_,19:/*_,@18,\,O,!,?6`.7,-1:O,-2:*/_`.5,-4:*/O!`-.5,
@-3,\,O,60,?6`.7,-5:O,-4:*/_`.5,-3:/*NH!`-.5,-2:*/O!`-.5
@@ -804,7 +818,7 @@ Cat:antibiotics;EN:Spiramycin;MW:843.1;EXA:1
Cat:antibiotics;EN:Natamycin;MW:665.733;EXA:1
+
<-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60,
- 60,60,-60,60,-60,60,-60,60,60,-60,&1,(12,13)=?6[4],##,
+ 60,60,-60,60,-60,60,-60,60,60,-60,&1,(12,13)=?6,##,
{2,4,6,8,20}=dl,11=zb,23:O,-2:/*OH,-3:*/COOH,
18=?3,-1=wb,-2=wf,-1:O,22://O,24:*/_,{14^60,16}:*/OH,
@10,*\,O,90,?6`.7,-3:*/OH`-.5,-5:/*OH`-.5,-4:/*NH2`-.5,-1:O,-2:/*_`.5
@@ -1353,7 +1367,7 @@ Cat:pesticide;EN:Pyrimethanil;MW:199.257;EXA:-
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pyroquilon;MW:173.2;EXA:-
+
-<30,Ph,3=?6,10:N,9://O,(11,4)=?5[3]
+<30,Ph,3=?6,10:N,9://O,(11,4)=?5
+------------------------------------------------------------------------------
Cat:pesticide;EN:Vinclozolin;MW:286.108;EXA:-
+
@@ -1970,7 +1984,7 @@ Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:1
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1
+
-<30,Ph,3=?6,-3=dl,(2,7)=?6[4],6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_,
+<30,Ph,{3,(2,7)}=?6,9=dl,6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_,
@1,\,|,?6,{1,4}:N,4:/_
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1
@@ -1983,7 +1997,7 @@ Cat:antibacterial;EN:Trimethoprim;MW:290.323;EXA:1
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1
+
-<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,11:O,
+<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:/_
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1
@@ -2029,7 +2043,7 @@ Cat:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:1
+
<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,3:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:1
+Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:-
+
<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/Cl
+------------------------------------------------------------------------------
@@ -2037,11 +2051,11 @@ Cat:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:-
+
<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:1
+Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:-
+
<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:1
+Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:-
+
<30,Ph,6:/Cl,@3,\,Ph,{-2,-4}:N,-1:/!,{-3,-5}:/NH2
+------------------------------------------------------------------------------
@@ -2079,7 +2093,7 @@ Cat:antibacterial;EN:Flubendazole;MW:313.288;EXA:-
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Flumequine;MW:261.225;EXA:-
+
-<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_
+<30,Ph,{3,(2,7)}=?6,9=dl,7:N,6:/F,9:/COOH,10://O,13:/_
+------------------------------------------------------------------------------
34;Cat:antibacterial;EN:Sulfanitran;MW:335.334;EXA:-
+