In Silico Analysis to Metabolomics

BH \BOBL@ \BOBL@ DHD DHDO OR\B R\B\ \ [@ [@ JN[DE@O@JBL\ [`u `udo do A` A`|m |mbb J(Ymbo J(Y mbo -Eb -Eb`bh `bhf`uj f`ujd{b d{bl|" l|" Kb|m Kb |mdd Ob Obfn fn \lbn \lbnhl hln| n|

BH[U@K^L[B@H lmnjbl jbldo do und undl{b l{b`h| `h| {md {md{{ mdy mdyynh ynh bh Jn{de`ob|j1* B{ b| {mn |n{ `f lmn obvbhc obv bhc `u `ucdh cdhb|j b|j|| {` jdbh{ jdbh{dbh dbh obfn obfn(( Ld{de`ob|j 1* Eundg| k`sh `ucdhbl jd{{nu jd{{nu(( Dhde`ob|j Dhde `ob|j 1* ^|n| nhnu nhnucr cr {` l`h| l`h|{u~l{ {u~l{ l`jy l`jy`hnh `hnh{| {| `f lnoo lnoo|| |~lm d| d| yu`{nbh| yu`{nbh| dhk dhk j~lobnl j~lobnl dlbk bh{nuj nujnkbd{n| nkbd{n| dhk dhk yu`k~l{| yu`k~l{| `f jn{de`ob n{de`ob|j |j(( Jn{de`ob{n 1* Jn{de`ob{n| dun {mn bh{

^|~door jn{de`ob{n| unfnu| {` |jdoo j`onl~on|( Jn{de`obl Yd{msdr 1* \nub \nubn| n| `f Lmnj Lmnjbldo bldo undl undl{b`h {b`h `ll~u `ll~ubhc bhc sb{m sb{mbh bh {mn {mn

lnoo( Jn{de`obl yd{msdr| yd{msdr| b| ldoonk ldoonk d Jn{de`obl Hn{s`ug 1* L`oonl{b`h `f Jn{de`obl jn{de`obl Hn{s`ug(

BH[U@K^L[B@H ‥

Jn{de`o`jn 1* Jn{d Jn{de`o`j e`o`jnn unfn unfnu| u| {` {mn l`jyo l`jyon{n n{n |n{ `f `f |jdoo* |jdoo*

j`onl~on jn{de`ob{n| ‥

*Bhvn|{bcd{b`h {b`h `f jn{de`obl unc~od{b`h dhk fo~}n| bh Jn{de`o`jbl|1*Bhvn|{bcd bhkbvbk~do lnoo| lnoo| `u lnoo {ryn|(Jn{de`o`jbl| {ryn|(Jn{de`o`jbl| b| {mn %|r|{njd{bl %|r|{njd{bl |{~kr `f  {mn ~hbt~n lmnjbldo fbhcnuyubh{| {md{ |ynlbfbl lnoo~odu yu`ln||n| ondvn enmbhk% * |ynlbfbldoor |ynlbfbldoor// {mn |{~kr `f {mnbu |jdoo*j`onl~on |jdoo*j`onl~on jn{de`ob{n jn{de`ob{n yu`fbon|(

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Jn{de`h`jbl|1* {mn kn{nujbhd{b`h kn{nujbhd{b`h `f |r|{njbl |r|{njbl eb`lmnjbldo eb`lmnjbldo yu`fbon| yu`fbon|

dhk unc~od{b`h `f f~hl{b`h bh sm`on `ucdhb|j| er dhdor|bhc eb`fo~bk| dhk {b||~n|

[mn Mb|{`ur `f Jn{de`o`jbl| Obh~| Yd~obhc mry`{mn|b|nk `h {mn yunkbl{bvn ldydlb{r `f  lmu`jd{`cudymbl yu`fbobhc `f e`kbor fo~bk| f`u kn{nl{b`h dhk kbdch`|b| `f m~jdh kb|nd|n( Lmu`jd{`cudymbl |nydud{b`h {nlmhbt~n| snun knvno`ynk bh {mn od{n 4269#|( U`ebh|`h dhk Yd~obhc y~eob|mnk ‟T~dh{b{d{bvn Dhdor|b| `f ^ubhn Vdy`u dhk Eund{m er Cd|* Obt~bk Ydu{b{b`h Lmu`jd{`cudymr‚ bh 4234( [mn Jn{de`o`jn dhk Jn{de`o`jbl| snun l`bhnk bh {mn 4229|( Bh Adh~dur 5993 {m {mn n M~jdh Jn{d {de e`o` o`j jn Yu`an anl l{/ l`jyon on{n {nk k {m {mn n fb fbuu|{ kudf{ `f {m {mn n m~jdh jn{d {de e`o` o`j jn/ l`h|b| b|{bh {bhc c `f 5/> />9 99 jn{d {de e`ob{n ob{n| |/ 4/5 /59 99 ku~ u~c c| dhk />9 99 f` f`` `k l`jy`hnh{|(

SMD MD[ [ B\ B\ D JN[ JN[DE@OB DE@OB[N0 [N0 ‥

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Dhr `ucdhbl j`onl~on kn{nl{deon bh {mn e`kr sb{m d JS ? 4999 Kd Bhlo~kn| yny{bkn|/ `obc`h~lon`{bkn|/ |~cdu|/ h~lno`|bkn|/ `ucdhbl dlbk|/ gn{`hn|/ doknmrkn|/ djbhn|/ djbh` dlbk|/ obybk|/ |{nu`bk|/ dogdo`bk| dhk ku~c| -}nh`eb`{bl|"

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Bhlo~kn| m~jdh & jblu`ebdo yu`k~l{|

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L`hlnh{ud{b`h 8 4jJ

\BQN \BQ N @F @ F JN[DE@O JN[DE@O@JN\ @JN\ VDUB VDUBN\ N\ CUND[OR ‥

\dllm dllmdu`j du`jrln| rln| lnunvblb lnunvblbdn dn x 699 jn{de`ob jn{de`ob{n| {n| -l`j -l`jydunk ydunk {` `vnu  x6/999 cnhn|"

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Yodh{|1 x 599/999 yubjdur & |nl`hkdur jn{de`ob{n|

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M~jdh jn{de`o`jn1 J~lm oducnu 

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Kncunn `f kbvnu|b{r nhl`jyd||n|1

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J`onl~odu snbcm{| -sbkn udhcn `f js{"

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Y`odu -ldue`mrkud{n|"

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H`h `h*y`odu *y`odu -{nuynh` -{nuynh`bk| bk| & obobybk|" ybk|"

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V`od{bon v|( h`h*v`od{bon `ucdhbl l`jy`~hk|

JN[DE@OB[N\ \`jn l`jj`h jn{de`ob{n| bhlo~kn1 ‥

lm`on|{nu`o

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co~l`|n/ |~lu`|n/ fu~l{`|n

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djbh` dlbk|

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odl{bl dlbk/ ~ubl dlbk

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D[Y/ DKY

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ku~c jn{de`ob{n|/ oncdo dhk booncdo

[mn|n dun yu`k~lnk bh jn{de`obl yd{msdr|/ |~lm d| {mn Gune| -lb{ud{n" lrlon f`u `}bkd{b`h `f co~l`|n(

JN[DE@OB[N JN[ DE@OB[N\ \ & F^HL[B@H F^H L[B@H ‥

\nu~j Lund{bhbhn ‥

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[JD@ ‥

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[b||~n kdjdcn/ j~|lon eundgk`sh/ unj`knoobhc

Lb{ud{n/ odl{d{n/ dln{d{n/ dln{`hn ‥

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Nduor |{dcn e~ffnubhc un|y`h|n

Lund{bhn/ jn{mro*mb|{bkbhn/ {d~ubhn/ corlbhn ‥

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Od{n |{dcn `ucdh |{un|| dhk {b||~n eundgk`sh

@}bkd{bvn |{un||/ dy`y{`|b|/ dh`}bd/ b|lmnjbd

Mb|{djbhn/ lmo`u`{ru`|bhn/ {mu`j`}dhn/ H@< ‥

Bjj~hn un|y`h|n/ bhfodjjd{b bhfodjjd{b`h `h

[MN YRUDJBK @F OBFN

Jn{de`o`jbl| 4;99 Lmnjbldo|

Yu`{n`jbl| 5>999 Nhqrjn| 5>9 Nhqr jn|

Cnh`jbl|

5>/9999 Cnhn| 5>/99 Cnh n|

Jn{de`o`jbl| Yubjdur J`onl~on| \nl`hkdur \n l`hkdur J`onl~on|

Lmnjbldo Lmn jbldo Fbhcnuyubh {

JN[DE@H@JBL\ ‥

Nvdo~d{b`h `f {b||~n| & eb`o`cbldo fo~bk| f`u lmdhcn| bh nhk` nh k`cn cnhn hn`~ `~| | jn{de` n{de`oob{n onvn nvnoo| un|~o un|~o{{bhc fu`j kb|nd|n kb|nd|n// cnhn{bl lmdhcn| `u -ydu{bl~oduor bjy`u{dh{ f`u  ymdujdln~{bldo|" fu`j {mnudyn~{bl {und{jnh{|(

JN[DE@OB[N JN[ DE@OB[N YU@FBOBHC

E`{m Jn{de`o`jbl Jn{de`o`jbl|| dhk Jn{de`h`jbl Jn{de`h`jbl|| bhv`ovn h`h|nonl{bvn `u h`h ebd| dhdor|b|( Bh l`h{ud|{ ”Jn{de`ob{n yu`fbobhc‒ bhv`ovn| {mn bknh{bfbld{b`h dhk t~dh{b{d{b`h er d ydu{bl~odu dhdor{bldo yu`lnk~un `f d  yunknfbhnk  yunknfb hnk |n{  | n{  `f jn{de`ob{n| `f gh`sh `u ~hgh`sh bknh{b{r dhk eno`hcbhc {` d |nonl{nk jn{de`obl yd{msdr (

Jn{de`o`jn {de`o`jn dhdor|b| hdor|b|

Jn{de`ob{n {ducn{ dhdor|b|

\ynlbfbl jn{de`ob{n| n(c( ydu{bl~odu  nhqrjn nhqrjn |r|{ nj {md{

Jn{de`ob{n yu`fbobhc

 Doo jn{de`ob{n|/ yun|nh{

n(c( d lod|| `f 

bh d lnoo `u |djyon(

l`jy`~hk| |~lm d|

L`jyunmnh|bvn

dffnl{nk er deb`{bl `u eb`{bl ynu{~ued{b`h( ynu{~ued{b`h (

fbhcnuyubh{bhc

[mn bh{nh{b`h b| h `{

Cu`~y `f  jn{de`ob{n|/

ldue`mrkud{n|/ djbh`

s`~ok en kbunl{or

Jn{de`o`jbl|

Jn{de`ob{n

dhdor|b| `f {mn sm`on

{` bknh{bfr ndlm `e|nuvnk l`jy`~hk e~{ {` l`jydun yd{{nuh| `u  fbhcnuyubh{| `f 

dlbk| `u {m`|n

jn{de`o`jn jn{de`o`jn ~hknu  d

jn{de`ob{n| {md{

d||`lbd{nk sb{m d

cbvnh |n{ `f 

lmdhcn bh un|y`h|n

|ynlbfbl yd{msdr(

l`hkb{b`h|( l`hkb{b`h|(

{` kb|nd|n `u {`}bh n}y`|~un( n}y`|~un(

BJY@U[DH[ [NUJBH@OCBN\ ‥

\`jn bjy`u{dh{ {nujbh`o`c r {md{ jdr en l`hf~|bh c1

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[ducn{ jn{de`ob{n jn{de`ob {n dhdor|b|1 dhdor|b| 1 F` F`l~||n l~||nk k dyy dyyu`dlm/ u`dlm/ fns jn{de`ob n{de`ob{n| {n|

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Jn{de`ob{n Jn {de`ob{n yu`fb obhc1 Jn{de`obl hn{s`ug| dhk l`jy`~hk lod||n|

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Jn{de`o`jbl|1 Dhdor|b| `f ‟doo‚ jn{de`ob{n| bh d |ynlbfbl obvbhc `ucdhb|j

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Jn{de`h`jbl| Jn {de`h`jbl| : Jn{d n{de`o`jbl e`o`jbl | bh lobhbldo kb|nd|n

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Jn{de`obl f bhcnuyubh{bhc 1 Udybk lod||bfbld{b`h `f jn{de`ob{n cu`~y|

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Jn{de`obl yd{msdr yd{msdr “ jn{d jn{de`obl e`obl hn{s`ug

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Yonb`{u`ybl nffnl{| nffnl{| “ ud{mn ud{mnuu d u~on {mdh dh dh n}lny{b`h n}lny{b`h

JN[DE@O@JBL\ Bh{ncud{b`h `f cnh`jbl|/ {udh|luby{`jbl|/ yu`{n`jbl| dhk jn{de`o`jbl| b| d c`do `f |r|{nj| eb`o`cr(

[MN ‚@JBL\‚ ‥

[nuj

Bhvn|{bcd{n|

Cnh`jbl|

KHD |nt~nhln|

Bhf`ujd{b`h Bhf`ujd{b` h

[udh|luby{`jbl|

jUH D |nt ~ n hln|

Jn || nh cnu

Yu`{n`jbl|

Yu`{nbh |nt~nhln|

Fdl{`ur

Jn{de`o`jbl|| Jn{de`o`jbl

Jn{de`ob{n|

Y m nh ` jbl |

Ym nh ` { r y n

U`on

F~hl{b`h

F` u j

M^JDH M^JD H JN[ JN[DE@O@ DE@O@JN JN YU@A YU@ANL[ NL[ ‥

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+3(> jboob`h Cnh`jn Ldhdkd Yu`anl{ od~hlmnk bh Adh( 599> Jdhkd{n {` t~dh{bfr -h`ujdo dhk deh`ujdo udhcn|" dhk bknh{bfr doo jn{de`ob{n| bh ~ubhn/ L\F/ L\F/ yod|jd dhk d hk SEL‒| SEL‒|

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Jdgn doo kd{d funnor dhk nonl{u`hbldoor dlln||beon -MJKE"

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Jdgn doo ljyk| ljyk| y~e y~eoblo oblor r dvdbodeon dvdbodeon -MJO" -MJO"

M^JDH M^JD H JN[ JN[DE@O@ DE@O@JN JN YU@A YU@ANL[ NL[ ‥

Y~uy`|n b| {` fdlbob{d{n Jn{de`o`jbl|

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@eanl{bvn b| {` bjyu`vn ‥

Kb|nd|n bknh{bfbld{ bknh{bfbld{b`h b`h

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Kb|nd|n yu`ch`|b| & yunkbl{b`h

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Kb|nd|n j`hb{`ubhc

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Ku~c jn{de`ob|j dhk {`}bl`o`cr

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Obhgdcn Obhg dcn en{snnh en{snnh jn{de`o` jn{de`o`jn jn & cnh`jn cnh`jn

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Knvno`yjnh{ `f |`f{sdun f`u jn{de`o`jbl|

EB@LMNJBLDO YU@FBON JDY [@ JN[DE@OBL YD[MSDR\

Eb`lmnjbldo Yu`fbon 59

DHDOR[BLDO [NLMH@O@CBN\ CL \nydud{b`h Jn{m`k|

MYOL Ldyboodur Nonl{u`ym`un|b|

Jn{de`o`jbl|

J\ Kn{nl{b`h Jn{m`k| HJU

DHDOR[BLDO [NLMH@O@CBN\1 \NYDUD[B@H

Cd| lmu`jd{`cudymr B{ `ffnu| mbcm un|`o~{b`h/ e~{ unt~bun| lmnjbldo lmnjbldo knubvd{bqd{b`h knubvd{bqd{b`h f`u jdhr eb`j`onl~on| dhk `hor v`od{bon lmnjbldo| ldh en dhdor|nk sb{m`~{ knubvd{bqd{b`h ( Cd|*obt~bk Cd|*obt~b k lmu`jd{`cudy lmu`jd{`cudymr mr * bhv`o bhv`ovn| vn| d |djyon |djyon enbhc enbhc vdy`~ub| vdy`~ub|nk nk dhk bhanl{nk `h{` {mn mndk `f {mn lmu`jd{`cudymbl lmu`jd{`cudym bl l`o~jh( [mn |djyon b| {udh|y`u{nk {mu`~cm {mn l`o~jh er {mn fo`s `f bhnu{/ cd|n`~| j`ebon ymd|n( [mn l`o~jh b{|nof l`h{dbh| d obt~bk |{d{b`hdur ymd|n smblm b| dk|`uenk `h{` {mn |~ufdln `f dh bhnu{ |`obk(

DHDOR[BLDO [NLMH@O@CBN\1 \NYDUD[B@H

Mbcm ynuf`ujdhln obt~bk lmu`jd{`cudymr MYOL md| o`snu un|`o~{b`h {mdh CL/ e~{ b{ k`n| mdvn {mn dkvdh{dcn {md{ d j~lm sbknu udhcn `f dhdor{n| ldh y`{nh{bdoor y`{nh{bdoor en jnd|~unk(

DHDOR[BLDO [NLMH@O@CBN\1 \NYDUD[B@H

Ldyboodur nonl{u`ym`un|b| B{ md| d mbcmnu {mn`un{bldo |nydud{b`h nffblbnhlr {mdh MYOL dhk b| |~b{deon f`u ~|n sb{m d sbknu udhcn `f jn{de`ob{n lod||n| {mdh b| CL( D| f`u doo nonl{u`ym`un{bl {nlm {n lmhb hbt~ t~n| n|// b{ b| j` j`|{ |{ dy dyyu yu`y `yub ubd{ d{nn f` f`uu lm lmdu ducn cnk k dh dhdo dor{ r{n| n|((

DHDOR[BLDO DHDO R[BLDO [NLMH@O@CBN\1 KN[NL[B KN[NL[B@H @H

Jd|| |ynl{u`jn{ur ^|nk {` bknh{bfr dhk {` t~dh{bfr jn{de`ob{n| df{nu |nydud{b`h |nydud{b`h er CL/ MYOL/ `u LN( Bh dkkb{b`h/ jd|| |ynl{udo fbhcnuyubh{ obeudubn| n}b|{ {md{ doo`s bknh{bfbld{b`h bknh{bfbld{b` h `f d jn{de`ob{n dll`ukbhc {` b{| fudcjnh{d{b`h yd{{nuh( [mnun dun jdhr {ryn| `f jd|| |ynl{u`jn{nu| {md{ h`{ `hor dhdorqn {mn b`h| kbffnunh{or e~{ yu`k~ln kbffnunh{ {ryn| `f b`h|7 m`snvnu {mnr doo ~|n nonl{ubl dhk jdchn{bl fbnok| {` lmdhcn {mn yd{m `f b`h| bh |`jn sdr(

\nl{`u bh|{u~jnh{

DHDOR[BLDO DHDO R[BLDO [NLMH@O@CBN\1 KN[NL[B KN[NL[B@H @H

H~londu jdchn{bl un|`hdhln -HJU" |ynl{u`|l`yr HJU b| doj`|{ {mn `hor kn{nl{b`h {nlmhbt~n smblm k`n| h`{ unor `h n}{udl{b`h dhk |nydud{b`h `f {mn dhdor{n|/ dhk {mn |djyon ldh {m~| en dhdor|nk bh vbv` dhk dh k un unl` l`vn vnun unk k f` f`uu f~ f~u{ u{mn mnuu dh dhdo dor| r|n| n|(( Dhr j`onl~on l`h{dbhbhc `hn `u j`un d{`j| sb{m d h`h*qnu` jdchn{bl j`jnh{ ldh y`{nh{bdoor en kn{nl{nk( Bh yudl{bln jn{de`ob{n| dun odenoonk er fnnk fn nkbh bhc c |~ |~e| e|{u {ud{ d{n| n| l` l`h{ h{db dbhb hbhc hc 4M/ 4H `u 7

662*636 -599;"7

[` j`hb{`u bh ydudoono ydudoo no m~hkunk| `u nvnh {m`~|dhk| `f jn{de`ob{n|/ mbcm* {mu`~cmy~{ {nlmhbt~n| dun unt~bunk {md{ nhdeon |lunnhbhc f`u unod{bvn lmdhcn| ud{mnu {mdh de|`o~{n l`hlnh{ud{b`h| `f  l`jy`~hk|

JN[DE@O JN[ DE@O@JN @JN DHDO DHDOR\B\ R\B\ ‥ \djyon| -l`j -l`jyon} {b||~n {b||~n|/ lnoo|/ lnoo|/ n{l(" n{l(" ‥ N}{udl{ jn{d jn{de` e`obob{n| {n| fu`j |dj |djyon( ‥ \nydud{n nydud{n jn{de`ob n{de`ob{n| {n| -lmu`j -lmu`jd{`cudym d{`cudymr"( r"( ‥ Kn{nl{ n{nl{ dhk dhk lmdud lmdudl{nubqn l{nubqn bhkbvb bhkbvbk~ k~do do jn{d jn{de` e`obob{n| {n| ‥ T~dh{bf ~dh{bfr r dhk dhk ynuf`uj ynuf`uj kd{d kd{d dhdor| dhdor|b|( b|(

JN[ JN [DE DE@O @O@J @JN N KD KD[ [D DH DHDO DOR\ R\B\ B\ Kd{d b| l`oonl{nk fu`j bh|{u~jnh{| -CLJ\/OLJ\/HJU/LNJ\/F[J \/n{l(" bh mbcm d {mu`~cmy~{ jdhhnu( Kd{d b| b| knl`hv`o~{ knl`hv`o~{nk nk dhk |{`unk |{`unk d~{`jd{bldoor bh dyyu`yubd{n f`ujd{ dhk kd{ded|n L`jy~{nu ed|nk dyyobld{b`h| d~{`jd{bldoor {udh|f`uj dhdor|n kd{d ( \{d{b|{bldoor |bchbfbldh{ kbffnunhln| dhk`u |bjbodub{bn| dun uny`u{nk {` un|ndulmnu bh dh nd|r {` ~hknu|{dhk f`ujd{(

Cnhn

[udh|luby{

Yu`{nbh Jn{de`ob{n

DYYOBLD[B@H\

JN[DE@OBL YU@FBOBHC1 [MN Y@\\BEBOB[BN\ ‥

[`}b `}bl`o l`o`cr `cr [n|{b [n|{bhc hc

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Cnhn{bl Kb|nd|n [n|{|

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Lobhbldo [ubdo [n|{bhc

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H~{ub ~{ub{b{b`h `hdo do Dhdor|b| Dhdor|b|

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Fnujnh{d{b Fnuj nh{d{b`h `h J`hb{ J`hb{`ub `ubhc hc

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Lobhbldo Eo``k Dhdor|b|

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F``k & Envnudcn [n|{|

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Lobhbldo ^ubhdor|b|

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H~{udl ~{udln~ n~{b{bld ldoo Dhd hdor|b| or|b|

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Lm`on|{nu`o [n|{b n|{bhc hc

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Ku~c Ymnh`{rybhc

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Ku~c L`jyobdhln

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Sd{nu T~dob{r [n|{bhc

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Kbdo bdor|b| r|b| J`h `hb{b{`ubhc `ubhc

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@ucdh [udh|yodh{d{b udh|yodh{d{b`h `h

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JU\ dhk fJUB

JNKBLDO JN[DE@O@JBL\ ‥

Cnhnud{n jn{de`obl ‟|bchd{~un|‚ f`u kb|nd|n |{d{n| `u m`|{ un|y`h|n|

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@e{dbh d j`un ‟m`ob|{bl‚ vbns `f jn{de`ob|j -dhk {und{jnh{"

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Dllnonud{n d||n||jnh{ & kbdch`|b|

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J`un udybkor dhk dll~ud{nor -dhk lmndyor" d||n||bknh{bfr kb|nd|n ymnh`{ryn|

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J`hb{`u cnhnnhvbu`hjnh{ bh{nudl{b`h|

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Udybkor {udlg nffnl{| fu`j ku~c||~ucnur

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YD[MSDR

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CNHN\

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L@JY@^HK

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L@JY@^HK/ CORLDH/ UNDL[B@H/ dhk NHQRJN(

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\@F[S \@ F[SDUN\ DUN\ F@U JN[ N[DE@ DE@O@J O@JBBL\

OB\[ @F @[MNU \@F[SDUN\ ‥

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J\*] \*]nonud nonud{`u {`u -J\JN[UB] J\JN[UB]"" * Dkvd Dkvdhlnk hlnk Doc`ub{ Doc`ub{mj mj| | f`u OL OLJ\ J\ Kd{d Yu`ln||bhc Yu`ln||bhc -Jdul` U~bagnh"

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@EB*Sduy -^ -^ [n}d|" [n}d|" * @ukn uknunk unk Ebanl{bvn Ebanl{bvn Bh{nuy Bh{nuy`od{n `od{nk k Sduybh duybhc c f`u OL*J OL*J\ \ kd{d kd{d WY WYKFZ

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