diff options
Diffstat (limited to 'graphics/mcf2graph/mcf_library.mcf')
-rw-r--r-- | graphics/mcf2graph/mcf_library.mcf | 29 |
1 files changed, 15 insertions, 14 deletions
diff --git a/graphics/mcf2graph/mcf_library.mcf b/graphics/mcf2graph/mcf_library.mcf index 61909067d0..3235ad1292 100644 --- a/graphics/mcf2graph/mcf_library.mcf +++ b/graphics/mcf2graph/mcf_library.mcf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file mcf_library.mcf by Akira Yamaji 2022.10.10 +% molecular library file mcf_library.mcf by Akira Yamaji 2022.11.06 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out @@ -620,7 +620,7 @@ Cat:biological;EN:Febrifugine;MW:301.34;EXA:1 %------------------------------------------------------------------------------ Cat:biological;EN:Hypericin;MW:504.44;EXA:1 : -<30,Ph,{-4,-3,(11,4),(16',17),19,(23',24),(22,29)}=?6, +<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 ; @@ -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[2],-1:O,-1=zb, +<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 ; %------------------------------------------------------------------------------ @@ -728,7 +728,7 @@ Cat:biological;EN:Colchicine;MW:399.443;EXA:1 %------------------------------------------------------------------------------ Cat:biological;EN:Lycorine;MW:287.315;EXA:1 : -<30,Ph,{-4,-2}=?6,{6,(9,12)}=?5,13=dl,8:N,{15,17}:O, +<30,Ph,{-4,-2}=?6,{6,9--12}=?5,13=dl,8:N,{15,17}:O, {9'^180,10^60}:*/H,{13,14'}:*/OH ; %------------------------------------------------------------------------------ @@ -881,18 +881,17 @@ Cat:synthetic;EN:Chrysene;MW:228.3;EXA:- %------------------------------------------------------------------------------ Cat:synthetic;EN:Pyrene;MW:202.25;EXA:- : -<30,Ph2,{6,4}=Ph,(16,7)=?6[3],-2=dl +<30,Ph2,{6,4}=Ph,{16---7}=?6,-2=dl ; %------------------------------------------------------------------------------ Cat:synthetic;EN:Coronene;MW:300.35;EXA:1 : -<30,Ph,{1,(11,2),(15,3),(19,4),(23,5),(27',7)}=?6, - {9,12,14,17,20,22,25,28,30}=dl +<30,Ph,{1,11--2,15--3,19--4,23--5,27---7}=?6,{9,12,14,17,20,22,25,28,30}=dl ; %------------------------------------------------------------------------------ Cat:synthetic;EN:Kekulene;MW:600.7;EXA:1 : -<30,?6,{3,-3,-2,-3,-2,-3,-2,-3,-2,-3,(-2',5'),(5',-4')}=?6, +<30,?6,{3,-3,-2,-3,-2,-3,-2,-3,-2,-3,-2----5,5---- -4}=?6, {1,5',7,9,11,13,17,19,21,23,27,29,31,33,37,39,41,43,47,49,51,53,57,60}=dl ; %============================================================================== @@ -1181,7 +1180,7 @@ 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,@-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,#.5,-2:*/_,-4:*/O!,##, @-3,\,O,60,?6`.7,-5:O,#.5,-4:*/_,-3:/*NH!,-2:*/O! @@ -1199,7 +1198,7 @@ Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:2 Cat:antibiotics;EN:Natamycin;MW:665.733;EXA:1 : <-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60, - 60,60,-60,60,-60,60,-60,60,60,-60,&1,##,(12,13)=?6, + 60,60,-60,60,-60,60,-60,60,60,-60,&1,##,{12--13}=?6, {2,4,6,8,20}=dl,11=zb,23:O,-2:/*OH,-3:*/COOH, 18=?3,-1=wb,-2=wf,-1:O,22://O,24:*/_,{14^60,16}:*/OH, @10,*\^15,O,90,?6`.7,-1:O,#.5,{-3,-5'}:*/OH,-4:/*NH2,-2:/*_ @@ -1881,7 +1880,7 @@ 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 +<30,Ph,3=?6,10:N,9://O,{11_4}=?5 ; %------------------------------------------------------------------------------ Cat:pesticide;EN:Vinclozolin;MW:286.108;EXA:- @@ -2307,10 +2306,12 @@ 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 ; +%------------------------------------------------------------------------------ Cat:pesticide;EN:Oxamyl;MW:219.3;EXA:- : <-30,!,N,?!,//O,!,/S!,!!,N,!,O,!,//O,!,NH,! ; +%------------------------------------------------------------------------------ Cat:pesticide;EN:Oryzalin;MW:346.4;EXA:- : <30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3 @@ -2635,7 +2636,7 @@ Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- %------------------------------------------------------------------------------ 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:/_, +<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:/_ ; %------------------------------------------------------------------------------ @@ -2651,7 +2652,7 @@ Cat:antibacterial;EN:Trimethoprim;MW:290.323;EXA:- %------------------------------------------------------------------------------ Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:- : -<30,Ph,{3,(2,7)}=?6,9=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:/_ ; %------------------------------------------------------------------------------ @@ -2770,7 +2771,7 @@ Cat:antibacterial;EN:Flubendazole;MW:313.288;EXA:- %------------------------------------------------------------------------------ Cat:antibacterial;EN:Flumequine;MW:261.225;EXA:- : -<30,Ph,{3,(2,7)}=?6,9=dl,7:N,6:/F,9:/COOH,10://O,13:/_ +<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:- |