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authorKarl Berry <karl@freefriends.org>2017-01-29 22:31:38 +0000
committerKarl Berry <karl@freefriends.org>2017-01-29 22:31:38 +0000
commitb637e30bd75f158479a9b3d56468f3c405a2d9ae (patch)
tree090c31d4b7390b879032dce87fc7893b2c0b1fb6 /Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
parent0a15fbc2acd454966261b5cb52c8ae35a36b62a6 (diff)
mcf2graph (29jan17)
git-svn-id: svn://tug.org/texlive/trunk@43081 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex')
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex298
1 files changed, 218 insertions, 80 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
index d3030c9aef9..a3468a88fc1 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2017.01.15
+% Molecular Coding Format manual by Akira Yamaji 2017.01.29
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\usepackage{graphicx}
@@ -62,6 +62,7 @@
\maketitle
\begin{center} Located at http://www.ctan.org/pkg/mcf2graph \end{center}
%-----------------------------------------------------------------------------
+\thispagestyle{empty}
\vspace{10mm}
{\@strufont%
\makebox[10mm]{}\char1 \raisebox{10mm}{\char2 }\char3 \raisebox{10mm}{\char4}\\
@@ -71,11 +72,13 @@
\makebox[10mm]{}\char17\raisebox{10mm}{\char18}\char19\raisebox{10mm}{\char20}\\}
%-----------------------------------------------------------------------------
\twocolumn
+\thispagestyle{empty}
\tableofcontents
%-----------------------------------------------------------------------------
\linethickness{0.08mm}%
%----------------------------------------------------------------------------
\newpage
+\setcounter{page}{1}
\section{Introduction}
Molecular Coding Format(MCF) is new linear notation
represent chemical structure diagrams.
@@ -540,7 +543,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\
<30,Ph,@(2,5)N,2:red,5:blue,3=green
\end{verbatim}
%%%%\MCFstructure % for Metafont
-\includegraphics{mcf_man_soc-060.eps}% for dvipdfmx
+\includegraphics{mcf_man_soc-064.eps}% for dvipdfmx
\advance\fontnum\@ne\relax\advance\tempnum\@ne\relax%
%-----------------------------------------------------------------------------
\subsubsection{Make block}
@@ -885,7 +888,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\
\subsubsection{Atom frame}
\begin{verbatim}
sw_atom_frame:=1;
- MCf(<30,Ph,1:/Cl,4:/COOH,3:/OH)
+ MCf(<30,COOH,!0,COOH)
** default: sw_atom_frame=0
\end{verbatim}
\MCFstructure
@@ -935,22 +938,46 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\
p[m]: molecular origin position
(1<=m<=molecular count)
+(Function)
+ puts(pos)(string):
+ put string at pos
+ use_font(wd#):
+ make string font for puts()
+ (font width = wd#)
+ draw_vector(pos,angle,length):
+ draw vector at pos
+
+ %----------------------------------
beginfont()
- sw_mol_frame:=1;
- MCd(1,0.8)(0.1,0.5)(<30,Ph,2:/OH,5:/OH)
+ sw_font_frame:=3;
+ %----------------------------------
+ MCd(1,0.8)(0.1,0.5)
+ (<30,Ph,2:/OH,5:/OH)
MCd(1,0.8)(0.9,0.5)
(<30,?6,$(3,6)dl,@(2,5)//O)
+ %----------------------------------
EXT(
- draw ((0,0)--(25mm,0)--(21mm,2mm))
- shifted (0.3w,0.5h);
- drawdot p0 withpen pencircle scaled 2mm;
- drawdot p1 withpen pensquare scaled 2mm;
- drawdot p2 withpen pensquare scaled 2mm;
+ draw ((0,0)--(25mm,0)--(21mm,2mm))
+ shifted (0.3w,0.52h);
+ draw ((4mm,-2mm)--(0,0)--(25mm,0))
+ shifted (0.3w,0.48h)
+ draw fullcircle scaled 3mm
+ shifted p0;
+ drawdot p1
+ withpen pencircle scaled 2mm;
+ drawdot p2
+ withpen pensquare scaled 2mm;
+ %----------------------------------
+ use_font(5pt#);
+ puts((0.4w,0.6h))("Oxidation");
+ puts((0.4w,0.35h))("Reduction");
)
+ %----------------------------------
endfont
\end{verbatim}
-\MCFstructure
+\MCFstructure\\
%-----------------------------------------------------------------------------
+\newpage
\subsection{Function ext()}
\begin{verbatim}
(Extra graphic to molecule)
@@ -962,14 +989,22 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\
p[m]: atom position of A[m]
a[m]: branch angle of A[m]
(1<=m<=atom count)
- draw_vector(position,angle,length)
beginfont()
- MCf(<30,Ph,3:/F,4:/Cl)
- ext(draw p0--(p0+(wd,0))
- --(p0+(wd,ht);
- draw_vector(p6,a6-180,l);
- )
+ %-------------------------------
+ MCd(1,0.9)(0.1,0.5)(<30,Ph,3:/F,4:/Cl)
+ ext(
+ drawdot p0 withpen pencircle scaled 2mm;
+ draw p0--(p0+(wd,0))--(p0+(wd,ht));
+ )
+ %-------------------------------
+ MCd(1,0.9)(0.9,0.5)(<30,Ph,3:/F,4:/Cl)
+ ext(
+ draw_vector(p6,a6-180,l);
+ drawdot p0 withpen pensquare scaled 2mm;
+ draw p0--(p0+(wd,0))--(p0+(wd,ht));
+ )
+ %-------------------------------
endfont
\end{verbatim}
\MCFstructure
@@ -994,15 +1029,28 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\
\end{verbatim}
\MCFstructure\MCFstructure\MCFstructure
%-----------------------------------------------------------------------------
+\newpage
\section{Output information}
%-----------------------------------------------------------------------------
\subsection{Output molecular information}
\begin{verbatim}
-var3:="calc_weight"; tag3:="cMW";
-var4:="calc_formula"; tag4:="cFM";
+tag3:="cMW"; var3:="calc_weight";
+tag4:="cFM"; var4:="calc_formula";
+%-----------------------------------------
+beginfont()
+ MCf(<30,?6,3=d,
+ @(2,6)N,@(2,6)/_,@(1,5)//O,
+ |,-4=?5,2=dl,@(1,3)N,3:/_)
+endfont
+%-----------------------------------------
+
%% Output to mcf_man_soc-info.aux %%
..... ;C:85;cMW:194.19174;cFM:C8H10N4O2
+** default value
+ tag1:="F"; var1:="jobname";
+ tag2:="C"; var2:="char_num";
+
cMW:calculated molecular weight
cFM:calculated molecular formula
\end{verbatim}
@@ -1051,29 +1099,77 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\begin{verbatim}
tag3:="NO"; var3:="inf_NO";
tag4:="EN"; var4:="inf_EN";
- sw_auxfix:=1; auxtag_out;
+ sw_auxfix:=1;
+ auxtag_out; % output tag list
+ %--------------------------------------
beginfont("EN:Cholesterol","NO:1")
- MCf(<30,?6,$(-4,-2)?6,-4=?5,7=dl,
+ MCf(
+ <30,?6,$(-4,-2)?6,-4=?5,7=dl,
1:*/OH,@(4,12)*/_^60,9:*/H^60,
10:/*H^180,11:/*H^-60,17:/*H^-54,
- -1\^18,/*_,-60,!3,/_,!)
+ -1\^18,/*_,-60,!3,/_,!
+ )
endfont
+ %--------------------------------------
beginfont(......)
...........
endfont
+ %--------------------------------------
..............
%% Output to mcf_man_soc-info.aux %%
F;C;NO;EN
mcf_man_soc;91;1;Ampicillin
...........................
+ ...........................
+ ** default sw_auxfix=0
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
\newpage
\section{MCF example}
-\subsection{Warfarin}
+%-----------------------------------------------------------------------------
+\subsection*{Acetamiprid}
+\begin{verbatim}
+ <30,Ph,2:N,1:/Cl,
+ 4\,!,N,/_,!,/_,!!,N,!,CN
+\end{verbatim}
+\MCFstructure
+%-----------------------------------------------------------------------------
+\subsection*{Fenitrothion}
+\begin{verbatim}
+ <30,!,O,!,P,//S,/O!^160,!,O,!,
+ |,Ph,3:/_,4:/NO2
+\end{verbatim}
+\MCFstructure
+%-----------------------------------------------------------------------------
+\subsection*{Permethrin}
+\begin{verbatim}
+ <-30,?3,2^-35:*/_,2^35:/*_,
+ 1\,!!,/Cl,!,Cl,
+ 3\,//O,!,O,!2,|,Ph,
+ 3\,O,-60,Ph
+\end{verbatim}
+\MCFstructure
+%-----------------------------------------------------------------------------
+\subsection*{Endosulfan}
+\begin{verbatim}
+ <26,?7,7=?6[13],11*,208~wf`1.45,&8~wb,
+ 10=d,@(3,5)O,4:S,4://O,
+ @(8,9,10,11,12^-210,12^-150)/Cl
+\end{verbatim}
+\MCFstructure
+%-----------------------------------------------------------------------------
+\subsection*{Luciferin}
+\begin{verbatim}
+ <30,Ph,3=?5,8\,?5,$(9,16)d,
+ @(9,14)N,@(7,11)S,
+ 1:/OH,-2:*/COOH
+\end{verbatim}
+\MCFstructure
+%-----------------------------------------------------------------------------
+\subsection*{Warfarin}
\begin{verbatim}
<30,Ph,3=?6,8=dl,
10:O,7:/OH,9://O,
@@ -1081,7 +1177,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Limonin}
+\subsection*{Limonin}
\begin{verbatim}
<30,?6,$(-3,-4)?6,-5=?3,
-2=wf,-1=wb,6=?5,-4=?6,-5=wf,
@@ -1092,7 +1188,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Sesamine}
+\subsection*{Sesamine}
\begin{verbatim}
<54,?5,1=?5,
@(4,7)O,@(1^-54,2^54)*/H,
@@ -1101,7 +1197,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Colchicine}
+\subsection*{Colchicine}
\begin{verbatim}
<30,Ph,@(1,2,6)/O!,
-4=?7,-5=?7,
@@ -1110,7 +1206,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Lycorine}
+\subsection*{Lycorine}
\begin{verbatim}
<30,Ph,
-4=?6,-2=?6,6=?5,(9,12)=?5[3],
@@ -1121,7 +1217,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Gibberellin}
+\subsection*{Gibberellin}
\begin{verbatim}
<18,?5,3=?7,5=?6[12],
8*,160`1.3,&3,
@@ -1132,7 +1228,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Quinine}
+\subsection*{Quinine}
\begin{verbatim}
<30,Ph,3=Ph,7:N,6:/O!,
10\,*/OH,/H~zf^-60,!,
@@ -1142,7 +1238,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Atoropin}
+\subsection*{Atoropin}
\begin{verbatim}
<-30,O,!,//O,!,!,Ph,
#1\~zb^-120,
@@ -1151,7 +1247,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Rotenone}
+\subsection*{Rotenone}
\begin{verbatim}
<-60,?5,$(-3,-2,-3,-4)?6,
$(7,9,-2,-4)dl,$(3,17)dr,
@@ -1160,7 +1256,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Pyrethrin I}
+\subsection*{Pyrethrin I}
\begin{verbatim}
<30,?3,@(3^35~wf,3^-35~zf)/_,
1*\,!!,iPr,2\*,//O,!,O,-36~zb,|,
@@ -1168,7 +1264,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Validamycin}
+\subsection*{Validamycin}
\begin{verbatim}
<30,?6,@(5,6)/OH,3:/!OH>rl,
#4\,O,-60,|,?6,2:O,@(3,4,5)/OH,6:/!OH,
@@ -1176,7 +1272,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\subsection{Paclitaxel}
+\subsection*{Paclitaxel}
\begin{verbatim}
?6,5=d,3*,{,``1,36,45,45,45,45,},&#5,
-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
@@ -1201,6 +1297,8 @@ font_wd#:=60mm#; % font width >
font_ht#:=40mm#; % font height >
var3:="cal_MW"; tag3:="cMW"; > AUX file table
var4:="cal_FM"; tag4:="cFM"; >
+%%%% sw_report:=1; > Report output
+%%%% sw_MOLout:=1; > MOL file output
outputformat:="png"; hppp:=vppp:=0.1; > PNG output
outputtemplate:="%j-%3c.png"; >
%-------------------------------------------------------------------------
@@ -1218,10 +1316,35 @@ beginfont("NO:2","EN:Cholesterol") > begin font(information)
-1\^17,/*_,!4,/_,!) > end MCF
endfont > end font
%------------------------------------------------------------------------
+beginfont("NO:3","EN:Limonin") > begin font(information)
+ MCf(<30,?6,$(-3,-4)?6, > begin MCF (3)
+ -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, >
+ @(13,15,17,20)O,@(3,12,21)//O, >
+ @(4~wf^60,8~zf^60,18^35,18^-35)/_, >
+ @(1^60,5^180,16^60)/*H, >
+ 14\*,|,?5,$(1,4)dl,3:O) > end MCF
+endfont > end font
+%------------------------------------------------------------------------
+beginfont("NO:4","EN:beta-carotene) > begin font(information)
+ MCf(<30,?6,3=dl,@(3,5^35,5^-35)/_, > begin MCF (4)
+ 4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr, >
+ @(3,7,12,16)/_, >
+ |,?6,6=dl,@(6,2^35,2^-35)/_) > end MCF
+endfont > end font
+%------------------------------------------------------------------------
+beginfont("NO:5","EN:Gibberellin A3"); > begin font(information)
+ MCf(<18,?5,3=?7,5=?6[12], > begin MCF (5)
+ 8*,160`1.3,&3,13=dl,6=wf,8=wb, >
+ 5*,40~zf`1,O,60,//O^180,&14~zb, >
+ 2:/COOH,7://_,13:*/OH,8:/*OH, >
+ 14:*/_,@(1^60,4^60)*/H) > end MCF
+endfont; > end font
+%------------------------------------------------------------------------
bye
\end{verbatim}
%------------------------------------------------------------------------
\noindent%
+\newpage
\subsection{Information auxfile output}
\paragraph{(Insert option parameter setting)}
\begin{verbatim}
@@ -1235,31 +1358,45 @@ bye
\paragraph{(Output)}
\begin{verbatim}
(sw_auxfix=0)
-F:mcf_man_soc;C:109;cMW:349.40462;cFM:C16H19N3O4S;EN:Ampicillin
-F:mcf_man_soc;C:110;cMW:386.6532;cFM:C27H46O;EN:Cholesterol
+F:mcf_man_soc;C:1;cMW:349.40462;cFM:C16H19N3O4S;EN:Ampicillin
+F:mcf_man_soc;C:2;cMW:386.6532;cFM:C27H46O;EN:Cholesterol
+F:mcf_exa_soc;C:3;cMW:470.5113;cFM:C26H30O8;EN:Limonin
+F:mcf_exa_soc;C:4;cMW:536.8722;cFM:C40H56;EN:beta-Carotene
+F:mcf_exa_soc;C:5;cMW:346.3742;cFM:C19H22O6;EN:Gibberellin A3
.....................................................
.....................................................
(sw_auxfix=1)
F;C;cMW;cFM;EN
-mcf_man_soc;90;349.40462;C16H19N3O4S;Ampicillin
-mcf_man_soc;91;386.6532;C27H46O;Cholesterol
+mcf_man_soc;1;349.40462;C16H19N3O4S;Ampicillin
+mcf_man_soc;2;386.6532;C27H46O;Cholesterol
+mcf_exa_soc;3;470.5113;C26H30O8;Limonin
+mcf_exa_soc;4;536.8722;C40H56;beta-Carotene
+mcf_exa_soc;5;346.3742;C19H22O6;Gibberellin A3
......................................
......................................
-( tag : variable )
-F : filename C : char number NO : serial number EN : english name
-cMW : molecular weight calculated cFM : molecular formula calculated
+( Tag )
+F : filename
+C : char number
+NO : serial number
+EN : english name
+JN : japanese name
+FM : formula from literature data
MW : molecular weight from literature data
+USE : the use
+cMW : molecular weight calculated
+cMI : monoisotopic mass calculated
+cFM : molecular formula calculated
\end{verbatim}
%------------------------------------------------------------------------
\newpage
\noindent%
-\subsection{Checklist output}
+\subsection{Report output}
\paragraph{(Insert option parameter setting)}
\begin{verbatim}
- sw_checklist:=1;
- ** default : sw_checklist=0
+ sw_report:=1;
+ ** default : sw_report=0
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
@@ -1269,51 +1406,52 @@ MW : molecular weight from literature data
\begin{verbatim}
%------------------------------------------------------------------
% Molecular name = Caffeine
-% Warnings = 0 / Expanded command = 75
-% Width * Height = 39.5496 * 36.85023
-% Shift width * height = -9.33653 * -12.77606
-% Bond length = 9.23695 Atom size = 4.12231
+% Warnings = 0 / Expanded command = 80
+% Width * Height = 54.31772 * 50.43338
+% Shift width * height = -12.59462 * -17.49146
+% Bond length = 12.75589 Atom size = 5.38914
% Atom count= 14 Bond count= 15 Ring count= 2 Hide H count= 10
%------------------------------------------------------------------
-%< NO. >< x axis , y axis >< atom >< bond >< hide_H >
-% A1 ( 0 , 0 ) C 4
-% A2 ( 0.866 , -0.5 ) N 3
-% A3 ( 1.732 , 0 ) C 4
-% A4 ( 1.732 , 1 ) C 4
-% A5 ( 0.866 , 1.5 ) C 4
-% A6 ( 0 , 1 ) N 3
-% A7 ( 2.683 , -0.309 ) N 3
-% A8 ( 3.271 , 0.5 ) C 3 1
-% A9 ( 2.683 , 1.309 ) N 3
-% A10 ( 0.866 , -1.383 ) C 1 3
-% A11 ( -0.788 , 1.455 ) C 1 3
-% A12 ( 2.959 , 2.159 ) C 1 3
-% A13 ( -0.788 , -0.455 ) O 2
-% A14 ( 0.866 , 2.383 ) O 2
+%< NO. >( x axis , y axis )< atom >< bond >< hide_H >
+% A1 ( 0 , 0 ) C 4
+% A2 ( 0.866 , -0.5 ) N 3
+% A3 ( 1.732 , 0 ) C 4
+% A4 ( 1.732 , 1 ) C 4
+% A5 ( 0.866 , 1.5 ) C 4
+% A6 ( 0 , 1 ) N 3
+% A7 ( 2.683 , -0.309 ) N 3
+% A8 ( 3.271 , 0.5 ) C 3 1
+% A9 ( 2.683 , 1.309 ) N 3
+% A10 ( 0.866 , -1.371 ) C 1 3
+% A11 ( -0.776 , 1.448 ) C 1 3
+% A12 ( -0.776 , -0.448 ) O 2
+% A13 ( 0.866 , 2.371 ) O 2
+% A14 ( 2.955 , 2.147 ) C 1 3
%------------------------------------------------------------------
%< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>
-% B1 1 -> 2 ( 1) 330 ( -30) 1 ( 9.24)
-% B2 2 -> 3 ( 1) 30 ( 30) 1 ( 9.24)
-% B3 3 -> 4 ( 2) 90 ( 90) 1 ( 9.24)
-% B4 4 -> 5 ( 1) 150 ( 150) 1 ( 9.24)
-% B5 5 -> 6 ( 1) 210 ( -150) 1 ( 9.24)
-% B6 6 -> 1 ( 1) 270 ( -90) 1 ( 9.24)
-% B7 3 -> 7 ( 1) 342 ( -18) 1 ( 9.24)
-% B8 7 -> 8 ( 2) 54 ( 54) 1 ( 9.24)
-% B9 8 -> 9 ( 1) 126 ( 126) 1 ( 9.24)
-% B10 9 -> 4 ( 1) 198 ( -162) 0.66 ( 6.1)
-% B11 2 -> 10 ( 1) 270 ( -90) 0.66 ( 6.1)
-% B12 6 -> 11 ( 1) 150 ( 150) 0.66 ( 6.1)
-% B13 9 -> 12 ( 1) 72 ( 72) 0.66 ( 6.1)
-% B14 1 -> 13 ( 2) 210 ( -150) 0.66 ( 6.1)
-% B15 5 -> 14 ( 2) 90 ( 90) 0.66 ( 6.1)
+% B1 1 -> 2 ( 1) 330 ( -30) 1 ( 12.76)
+% B2 2 -> 3 ( 1) 30 ( 30) 1 ( 12.76)
+% B3 3 -> 4 ( 2) 90 ( 90) 1 ( 12.76)
+% B4 4 -> 5 ( 1) 150 ( 150) 1 ( 12.76)
+% B5 5 -> 6 ( 1) 210 ( -150) 1 ( 12.76)
+% B6 6 -> 1 ( 1) 270 ( -90) 1 ( 12.76)
+% B7 3 -> 7 ( 1) 342 ( -18) 1 ( 12.76)
+% B8 7 -> 8 ( 2) 54 ( 54) 1 ( 12.76)
+% B9 8 -> 9 ( 1) 126 ( 126) 1 ( 12.76)
+% B10 9 -> 4 ( 1) 198 ( -162) 0.66 ( 8.42)
+% B11 2 -> 10 ( 1) 270 ( -90) 0.66 ( 8.42)
+% B12 6 -> 11 ( 1) 150 ( 150) 0.66 ( 8.42)
+% B13 1 -> 12 ( 2) 210 ( -150) 0.66 ( 8.42)
+% B14 5 -> 13 ( 2) 90 ( 90) 0.66 ( 8.42)
+% B15 9 -> 14 ( 1) 72 ( 72) 0.66 ( 8.42)
%------------------------------------------------------------------
% C ( 12.0107) * 8 = 96.08557
% H ( 1.00793) * 10 = 10.07935
% N ( 14.0067) * 4 = 56.0268
% O ( 15.9994) * 2 = 31.99881
-% Weight Calc: 194.19052 / Input: 194.19 / weight gap= 0.00052
-% Fomula Calc: C8H10N4O2 / Input: C8H10N4O2 / MACTCH
+% Monoisotopic mass: 194.08038
+% Weight Calc: 194.1905 / Input: 194.194 / weight gap= -0.00348
+% Fomula Calc: C8H10N4O2 / Input:
%==================================================================
\end{verbatim}%
\newpage