diff options
Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf')
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf | 783 |
1 files changed, 783 insertions, 0 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf new file mode 100644 index 00000000000..e10cf9c70da --- /dev/null +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf @@ -0,0 +1,783 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% molecular data base file mcf_exa_data.mcf by Akira Yamaji 2021.04.04 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% tag1:var1;tag2:var2;tag3:var3 ..... +% first character of line '%' comment out +% first character of line '+' begin MCF +% first character of line '-' end MCF +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%============================================================================== +% molecular data for mcf_example.tex No.1-155 +%============================================================================== +EN:Adenine;MW:135.13 ++ +<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH +------------------------------------------------------------------------------- +EN:Guanine;MW:151.13 ++ +<30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2 +------------------------------------------------------------------------------- +EN:Cytosine;MW:111.10 ++ +<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 +------------------------------------------------------------------------------- +EN:Thymine;MW:126.11 ++ +<30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ +------------------------------------------------------------------------------- +EN:Uracil;MW:112.09 ++ +<30,?6,6=dl,{3,5}://O,{2,4}:NH +------------------------------------------------------------------------------- +EN:Geraniol;MW:154.25 ++ +<30,!8,OH,{2,6}=dr,{2,6}:/_ +------------------------------------------------------------------------------- +EN:Limonene;MW:136.24 ++ +<30,?6,2=dl,2:/_,@5,*\,/_,!! +------------------------------------------------------------------------------- +EN:l-Menthol;MW:156.27 ++ +<30,?6,2:/*?!,5:*/_,3:*/OH +------------------------------------------------------------------------------- +EN:Vanillin;MW:152.15 ++ +<30,Ph,2:/OH,3:/O!,5:/CHO +------------------------------------------------------------------------------- +EN:Allicin;MW:162.28 ++ +<-30,!!,!2,SO,!,S,!2,!! +------------------------------------------------------------------------------- +EN:Stearic acid;MW:284.48 ++ +<30,!17,COOH +------------------------------------------------------------------------------- +EN:Linoleic acid;MW:280.45 ++ +<30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr +------------------------------------------------------------------------------- +EN:Sphingosine;MW:299.50 ++ +<30,!18,OH,14=dr,-3:*/OH,-2:/*NH2 +------------------------------------------------------------------------------- +EN:Tocopherol;MW:430.717 ++ +<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ +------------------------------------------------------------------------------- +EN:Carotene;MW:536.8726 ++ +<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:?? +------------------------------------------------------------------------------- +EN:Adrenalin;MW:183.21 ++ +<30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH,! +------------------------------------------------------------------------------- +EN:Caffeine;MW:194.194 ++ +<30,?6,3=dl,{1,5}://O,-4=?5,-3=dl,7:N,{2,6,9}:N! +------------------------------------------------------------------------------- +EN:Nicotine;MW:162.23 ++ +<30,Ph,2:N,@4,\,?5,8:N! +------------------------------------------------------------------------------- +EN:Capsaicin;MW:305.418 ++ +<30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl +------------------------------------------------------------------------------- +EN:Thiamine;MW:300.81 ++ +<30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, + @-3,\,!2,OH,8:p_^72,@(6.7,1.5),Cl,n_^15 +------------------------------------------------------------------------------- +EN:Gibberellin A3;MW:346.379 ++ +<18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb, + @5,40~zf`1,O,50,//O^180,&14~zb, + 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60 +------------------------------------------------------------------------------- +EN:Cholesterol;MW:386.664 ++ +<30,?6,{-4,-2}=?6,-4=?5,7=dl, + 1:*/OH,{4,12}:*/_^60,10:/*H^180,{11,-1}:/*H^-60,9:*/H^60,@-1,17,/*_,!4,?! +------------------------------------------------------------------------------- +EN:Riboflavin;MW:376.37 ++ +<30,Ph,3=?6,9=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_, + @10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH +------------------------------------------------------------------------------- +EN:Resveratrol;MW:228.24 ++ +<30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH +------------------------------------------------------------------------------- +EN:Glutathione;MW:307.33 ++ +<-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH +------------------------------------------------------------------------------- +EN:Hexaphenylbenzene;MW:534.6876 ++ +<30,Ph,{1,2,3,4,5,6}:/Ph +------------------------------------------------------------------------------- +EN:Kekulene;MW:600.7 ++ +<30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3],@-4,&6, +{8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl +------------------------------------------------------------------------------- +EN:18-Crown-6;MW:264.32 ++ +<-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1 +------------------------------------------------------------------------------- +EN:Porphyrin;MW:310.4 ++ +<9,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,##, +{1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH +------------------------------------------------------------------------------- +EN:Sulflower;MW:448.69 ++ +<67.5,?8,{1,3,5,7}=?5,@11,30`1.15,&12,@14,30`1.15,&15, +@17,30`1.15,&18,@20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl, +{10,13,16,19,21,22,23,24}:S +------------------------------------------------------------------------------- +EN:Arsphenamine x5;MW:915.2 ++ +<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH) +------------------------------------------------------------------------------- +EN:Melamine;MW:126.12 ++ +<30,Ph,{2,4,6}:N,{1,3,5}:/NH2 +------------------------------------------------------------------------------- +EN:Sudan red 1;MW:248.28 ++ +<30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph +------------------------------------------------------------------------------- +EN:Basic blue 1;MW:319.86 ++ +<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@(4.2,1.5),Cl,n_^15 +------------------------------------------------------------------------------- +EN:Disperse violet 1;MW:238.25 ++ +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 +------------------------------------------------------------------------------- +EN:Vat blue 1;MW:262.27 ++ +<30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O +------------------------------------------------------------------------------- +EN:Atrazine;MW:215.7 ++ +<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?! +------------------------------------------------------------------------------- +EN:BHC;MW:290.83 ++ +<30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl +------------------------------------------------------------------------------- +EN:pp-DDT;MW:354.49 ++ +<30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl +------------------------------------------------------------------------------- +EN:Endrin;MW:380.91 ++ +<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 +------------------------------------------------------------------------------- +EN:Acrinathrin;MW:541.45 ++ +<-30,?3,2^-35:*/_,2^35:/*_, + @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +------------------------------------------------------------------------------- +EN:Cafenstrole;MW:350.4 ++ +<30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 +------------------------------------------------------------------------------- +EN:Carfentrazone-ethyl;MW:412.19 ++ +<30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,//O,!,O,!2, + @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ +------------------------------------------------------------------------------- +EN:Carboxin;MW:235.301 ++ +<30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph +------------------------------------------------------------------------------- +EN:Clomazone;MW:239.7 ++ +<30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2^-35:/_,-2^35:/_,-1://O +------------------------------------------------------------------------------- +EN:Halfenprox;MW:477.4 ++ +<30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!,!,Ph,@-2,\,O,60,Ph +------------------------------------------------------------------------------- +EN:Paraquat;MW:257.16 ++ +Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@(5,1),Cl,n_^15,@(-0.5,1),Cl,n_^15 +------------------------------------------------------------------------------- +EN:Picolinafen;MW:376.331 ++ +<30,Ph,5:/CF3,@3,\,O,!,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F +------------------------------------------------------------------------------- +EN:Quinoxyfen;MW:308.13 ++ +<30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F +------------------------------------------------------------------------------- +EN:Quitozene;MW:295.3 ++ +<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 +------------------------------------------------------------------------------- +EN:Bitertanol;MW:337.4 ++ +<30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N +------------------------------------------------------------------------------- +EN:Bifenox;MW:342.14 ++ +<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2 +------------------------------------------------------------------------------- +EN:Simeconazole;MW:293.417 ++ +<36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,/_,/_^60,!,@7,-30,Ph,-3:/F +------------------------------------------------------------------------------- +EN:Fenamidone;MW:311.403 ++ +<18,?5,4=dl,{3,5}:N,2://O,@3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph +------------------------------------------------------------------------------- +EN:Fenpyroximate;MW:421.49 ++ +<-6,?5,{3,5}=db,{1,2}:N,{2,5}:/Me,@3,\^-15,O,!,Ph, + @4,\,!~dr,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4 +------------------------------------------------------------------------------- +EN:Chlorsulron;MW:380.648 ++ +<30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl +------------------------------------------------------------------------------- +EN:Enrofloxacin;MW:359.401 ++ +<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:N,4:/! +------------------------------------------------------------------------------- +EN:Fenitrothion;MW:277.23 ++ +<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2 +------------------------------------------------------------------------------- +EN:Fipronil;MW:437.2 ++ +<30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, + @-2,\,S,//O,!,CF3 +------------------------------------------------------------------------------- +EN:Flumequine;MW:261.225 ++ +<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_ +------------------------------------------------------------------------------- +EN:Imazalil;MW:297.2 ++ +<-30,!2,O,!2,!~dr,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl +------------------------------------------------------------------------------- +EN:Imidacloprid;MW:255.662 ++ +<30,Ph,1:N,6:/Cl,@3,\,!,|,?5,2=dl,1:N,3:N,2:/'(NH,!,NO2) +------------------------------------------------------------------------------- +EN:Kresoxim-Methyl;MW:313.348 ++ +<30,Ph,@3,\,/COO!,!~dr,N,!,O,!,@4,\,!,O,!,Ph,-1:/_ +------------------------------------------------------------------------------- +EN:Nalidixic acid;MW:232.239 ++ +<30,Ph,3=?6,9=dl,5:N,6:/_,7://O,8:/COOH,10:N!2 +------------------------------------------------------------------------------- +EN:Oryzalin;MW:346.4 ++ +<30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3 +------------------------------------------------------------------------------- +EN:Oxadiazon;MW:345.2 ++ +<30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +------------------------------------------------------------------------------- +EN:Oxadixyl;MW:278.3 ++ +<30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O +------------------------------------------------------------------------------- +EN:Oxyfluorfen;MW:361.701 ++ +<30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2 +------------------------------------------------------------------------------- +EN:Sulfadimidine;MW:278.33 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ +------------------------------------------------------------------------------- +EN:Sulfamerazine;MW:264.303 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ +------------------------------------------------------------------------------- +EN:Sulfadoxine;MW:310.328 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O! +------------------------------------------------------------------------------- +EN:Sulfamethoxazole;MW:253.276 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_ +------------------------------------------------------------------------------- +EN:Thiamethoxam;MW:291.71 ++ +<30,?6,4:N,2:O,6:N!,5://'(N,!,NO2),@4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl +------------------------------------------------------------------------------- +EN:Thiamphenicol;MW:355 ++ +<30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl +------------------------------------------------------------------------------- +EN:Pyridaphenthion;MW:340.334 ++ +<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph +------------------------------------------------------------------------------- +EN:Permethrin;MW:391.288 ++ +<-30,?3,2^-35:*/_,2^35:/*_,1:/'(!!,/Cl,!,Cl),@3,\,//O,!,O,!2,|,Ph,@3,\,O,-60,Ph +------------------------------------------------------------------------------- +EN:Isoprothiolane;MW:290.392 ++ +<-30,!,?!,O,!,//O,!,//'(?5,2:S,5:S),!,//O,!,O,!,?! +------------------------------------------------------------------------------- +EN:Oxine-Copper;MW:351.852 ++ +Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,@4,&12~vf,@23,&12~vf +------------------------------------------------------------------------------- +EN:Tetraconazole;MW:372.145 ++ +<-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl +------------------------------------------------------------------------------- +EN:Endosulfan;MW:406.904 ++ +<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 +------------------------------------------------------------------------------- +EN:Uniconazole-P;MW:291.779 ++ +<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +------------------------------------------------------------------------------- +EN:Oxadiargyl;MW:341.19 ++ +<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +------------------------------------------------------------------------------- +EN:Oxaziclomefone;MW:376.277 ++ +<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl +------------------------------------------------------------------------------- +EN:Trimetoprim;MW:290.323 ++ +<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! +------------------------------------------------------------------------------- +EN:Ciprofloxacin;MW:331.347 ++ +<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:NH +------------------------------------------------------------------------------- +EN:Danofloxacin;MW:357.385 ++ +<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, + @1,\,|,?6,@2,-200`1.1,&5,{1,4}:N,4:*/_ +------------------------------------------------------------------------------- +EN:Marbofloxacin;MW:362.361 ++ +<30,Ph,3=?6,9=dl,(2,7)=?6[4],6:/F,7:N,11:O,9:/COOH,10://O,13:N!, + @1,\,|,?6,1:N,4:N! +------------------------------------------------------------------------------- +EN:Ofloxacin;MW:361.373 ++ +<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,11:O,6:/F,9:/COOH,10://O,13:/_, + @1,\,|,?6,{1,4}:N,4:/_ +------------------------------------------------------------------------------- +EN:Ormetoprim;MW:274.324 ++ +<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! +------------------------------------------------------------------------------- +EN:Amoxicillin;MW:365.4042 ++ +<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 +------------------------------------------------------------------------------- +EN:Ampicillin;MW:349.405 ++ +<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, + @4,*\^15,NH,!,//O,!,/*NH2,!,Ph +------------------------------------------------------------------------------- +EN:Benzyl-Penicillin;MW:334.4 ++ +<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, + @4,*\^15,NH,!,//O,!,!,Ph +------------------------------------------------------------------------------- +EN:Mecillinam;MW:325.4264 ++ +<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, + @4,*\^15,N,!!,!,?7,-7:N +------------------------------------------------------------------------------- +EN:Nafcillin;MW:414.4748 ++ +<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 +------------------------------------------------------------------------------- +EN:Oxacillin;MW:401.4363 ++ +<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 +------------------------------------------------------------------------------- +EN:Cloxacillin;MW:435.8813 ++ +<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 +------------------------------------------------------------------------------- +EN:Dicloxacillin;MW:470.3264 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefalexin;MW:347.3889 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefalonium;MW:458.5107 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefazorin;MW:454.51 ++ +<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, + @6,\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N +------------------------------------------------------------------------------- +EN:Cefquinome;MW:528.6 ++ +<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 +------------------------------------------------------------------------------- +EN:Ceftiofur;MW:523.5626 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefuroxime;MW:424.3852 ++ +<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 +------------------------------------------------------------------------------- +EN:Apramycin;MW:539.58 ++ +<30,?6,-4=?6,{2,10}:O,@1,\*,O,60~zb,?6,@9,\*,O,-60~zb,?6,-5:O, + {7,13,-2}:*/OH,{14,-1}:/*OH,{15,17}:*/NH2,{6,-3}:/*NH2,8:*/NH!>vt, + -4:*/!OH,3:/*H^-60`.75,4:*/H^60`.75 +------------------------------------------------------------------------------- +EN:Gentamycin;MW:477.596 ++ +<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4}:*/NH2,20:/*NH2,6:*/OH, + 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!) +------------------------------------------------------------------------------- +EN:Kanamycin;MW:484.499 ++ +<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, + {2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2 +------------------------------------------------------------------------------- +EN:DihydroStreptmycin;MW:583.574 ++ +<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, + {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, + @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 +------------------------------------------------------------------------------- +EN:Fradiomycin;MW:614.644 ++ +<30,?6,3:O,2:/*!NH2,1:*/OH,6:/*OH,5:*/NH2, + @4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15, + @-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt, + @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2:*/OH,-3:/*OH,-4:/*!NH2>60 +------------------------------------------------------------------------------- +EN:Streptmycin;MW:581.574 ++ +<54,?5,3:O,4:/*_,5:/OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, + @5,\^-48,!!,O,{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, + @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 +------------------------------------------------------------------------------- +EN:Neospiramycin;MW:698.9 ++ +<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, + {12,14}=dl,2:O,1:/*_,5:/*OH,3://O,10:/*_,6:/*O!>vt, + @-6,\*,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_, + @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,-3:/*OH,@8,\*,!,!!,O +------------------------------------------------------------------------------- +EN:Emamectine;MW:886.133 ++ +<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,-6}:O,-3:*/_,@-2,\,*/_,!2, + 17:/_,19:/*_,@18,\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!, + @-3,\,O,60,?6`.8,-5:O,-4:*/_,-3:/*NH!,-2:*/O! +------------------------------------------------------------------------------- +EN:Spinosad;MW:731.968 ++ +<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, + 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl, + {-1^35}:*/H,{-2^-60}:/*H,-2=?5,2:O,{3^25,7^-25}://O,1:/!, + @-2,\~zf,O,66,?6`.8,-1:O,-2:/_,{-3,-4,-5}:/O!,8~wf:/Me,5^-65~wf:/H, + @9,\~zf,O,!,|,?6`.8,2:O,3:/_,-3:/N?! +------------------------------------------------------------------------------- +EN:Spiramycin;MW:843.1 ++ +<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, + {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt, + @-6,\*^-30,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_, + @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_, + @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_, + @8,\*,!,!!,O +------------------------------------------------------------------------------- +EN:Natamycin;MW:665.733 ++ +<-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],##, + {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`.8,-3:*/OH,-5:/*OH,-4:/*NH2,-1:O,-2:/*_ +------------------------------------------------------------------------------- +EN:Tylocin;MW:916.10 ++ +<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, + {12,14}=dl,2:O,1:/*!,5:/*OH,3://O,10:/*_,6:/*_,-6://O,-3:/_, + @-1,*\,-60,O,0~wb,?6`.7,-5:O,-3:/*OH,-4:*/_,{-1,-2}:/*O!, + @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_, + @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_, + @8,\*,!,!!,O +------------------------------------------------------------------------------- +EN:Tilmicosin;MW:869.133 ++ +<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, + {12,14}=dl,2:O,1:/*!,5:/*OH,{3,11}://O,{6,10}:/*_,14:/_, + @-1,*\,-60,O,0~zb,?6`.7,-5:O,{-1,-2}:*/O!,-3:*/OH,-4:/*_, + @7,\*,O,0,?6`.7,-5:O,-2:*/N?!,{-1,-3}:/*OH,-4:*/_, + @8,\*,!2,?6`.7,-6:N,{-2,-4}:*/_ +------------------------------------------------------------------------------- +EN:Chlortetracyclin;MW:478.88 ++ +<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 +------------------------------------------------------------------------------- +EN:Oxytetracyclin;MW:460.434 ++ +<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 +------------------------------------------------------------------------------- +EN:Tetracyclin;MW:444.435 ++ +<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 +------------------------------------------------------------------------------- +EN:Doxycyclin;MW:444.43 ++ +<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 +------------------------------------------------------------------------------- +EN:Tiamulin;MW:493.74 ++ +<-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 +------------------------------------------------------------------------------- +EN:Rifampicin;MW:822.94 ++ +<30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60,|,-8=?6,{2,4}=dl,{1,4}:/OH, + #1,@-2,\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60, + */_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60, + 60,/*_^30,-53,66,-53~dl,66`1.2,O,##,&($8), + -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! +------------------------------------------------------------------------------- +EN:Trenbolone;MW:270.37 ++ +<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60 +------------------------------------------------------------------------------- +EN:Luciferin;MW:280.33 ++ +<30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH +------------------------------------------------------------------------------- +EN:Chlorophyll a;MW:893.509 ++ +<-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}:/_ +------------------------------------------------------------------------------- +EN:Quercetin;MW:302.24 ++ +<30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH +------------------------------------------------------------------------------- +EN:Limonin;MW:470.518 ++ +<30,?6,{-3,-4}=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,{13,15,17,20}:O, + {3,12,21}://O,{4~wf^60,8~zf^60}:/_,18:??,{1^60,5^180,16^60}:/*H, + @14,\*,|,?5,{1,4}=dl,3:O +------------------------------------------------------------------------------- +EN:Cromolyn;MW:468.37 ++ +<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 +------------------------------------------------------------------------------- +EN:Emetine;MW:480.649 ++ +<30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H, +@-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O! +------------------------------------------------------------------------------- +EN:Acronycine;MW:321.376 ++ +<30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:?? +------------------------------------------------------------------------------- +EN:Piperine;MW:285.343 ++ +<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N +------------------------------------------------------------------------------- +EN:Febrifugine;MW:301.346 ++ +<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH +------------------------------------------------------------------------------- +EN:Mitomycine C;MW:334.332 ++ +<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 +------------------------------------------------------------------------------- +EN:Podophyllotoxin;MW:414.41 ++ +<0,?5,{2,5}:O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3://O, +@10,\*,Ph,{-2,-3,-4}:/O!,13:/*OH,{11~wf^-60,12~zf^60}:/H +------------------------------------------------------------------------------- +EN:Warfarin;MW:308.333 ++ +<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,! +------------------------------------------------------------------------------- +EN:Genistein;MW:270.24 ++ +<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,@8,\,Ph,-3:/OH +------------------------------------------------------------------------------- +EN:Baicalein;MW:270.24 ++ +<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,@8,\,Ph +------------------------------------------------------------------------------- +EN:Reserpine;MW:608.688 ++ +<54,Ph,-4=?5,-2=?6,-4=?6,-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 +------------------------------------------------------------------------------- +EN:Rotenone;MW:394.423 ++ +<-60,?5,{-3,-2,-3,-4}=?6,{7,9,-2,-4}=dl,{3,17}=dr, +{2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!,@1,*\,/_,!! +------------------------------------------------------------------------------- +EN:Pyrethrin I;MW:328.452 ++ +<30,?3,{3^35~wf,3^-35~zf}:/_,@1,*\,!!,?!, +@2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl +------------------------------------------------------------------------------- +EN:Oseltamivir;MW:312.40 ++ +<30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2 +------------------------------------------------------------------------------- +EN:Paclitaxel;MW:853.918 ++ +?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 +------------------------------------------------------------------------------- +EN:Mevastatin;MW:390.52 ++ +<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 +------------------------------------------------------------------------------- +EN:Sesamine;MW:354.35 ++ +<54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12 +------------------------------------------------------------------------------- +EN:Morphine;MW:285.343 ++ +<30,Ph,2=?6,-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 +------------------------------------------------------------------------------- +EN:Quinine;MW:324.424 ++ +<30,Ph,3=Ph,7:N,6:/O!, +@10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb +------------------------------------------------------------------------------- +EN:Atoropin;MW:289.375 ++ +<30,O,!,//O,!,!,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv +------------------------------------------------------------------------------- +EN:Colchicine;MW:399.443 ++ +<30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO! +------------------------------------------------------------------------------- +EN:Lycorine;MW:287.315 ++ +<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O, +9:/*H^180,10:*/H^60,13:*/OH,14:/*OH +------------------------------------------------------------------------------- +EN:Ibotenic acid;MW:158.113 ++ +<18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!,COOH +------------------------------------------------------------------------------- +EN:illudin S;MW:264.3 ++ +<30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_, + {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35 +------------------------------------------------------------------------------- +EN:Muscarine;MW:174.26 ++ +<18,?5,2:O,1:*/_,5:/*OH,@3,*\,48,N,??,p_^180,! +------------------------------------------------------------------------------- +EN:Psilocybin;MW:284.248 ++ +<30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?! +------------------------------------------------------------------------------- +EN:Tetrodotoxine;MW:319.27 ++ +#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,##, +@9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH +------------------------------------------------------------------------------- +EN:Aflatoxin B1;MW:312.27 ++ +<30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O, + 2:/O!,{8,11}://O,{15^-54,16^54}:*/H +------------------------------------------------------------------------------- +%============================================================================== +% other molecular data +%============================================================================== +EN:Vancomycin;MW:1449.25 ++ +<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, + Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, + @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, + Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, + {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, + @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, + @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, + @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH +------------------------------------------------------------------------------- +EN:Maitotoxin;MW:3425.86 ++ +<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6, + @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, + @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, + {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, + 100,107,113,114,122,123,130,131,140,141,148,149}:O, + {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, + {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, + {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, + {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, + {6,46,50,53,60,67,74}:*/H^-60, + {9,18,85,93,112,139,143,147}:*/_`1^60, + {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, + @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, + @6,\,O,30,SOO,30,"O{Na}", + @$36,-45~zf,O,30,SOO,30,"O{Na}", + @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl +------------------------------------------------------------------------------- +EN:Okadaic acid;MW:805.00 ++ +<30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, + ?6,@-4,?6,@6,\,!,/*Me^-40,*/OH^20,!,//O,!1,OH, + 3=wb,11=dl,15=dr,17=wf,19=wf,38=wb,{5,7,16,24,25,33,42}:O, + 32:*/H^60,10:/Me,{12,31}:*/_,27://_,37:/*_,28:/OH,{3,29}:/*OH +------------------------------------------------------------------------------- |