Geometries as obtained from SVP/PBE0 (m4 grid) ground-state geometry optimization
using Turbomole without COSMO model. All in atomic units.
 
'vac'  denotes 0 explicit water molecules
'3h2o' denotes 3 explicit water molecules

The number behind the "_" indicates where the flavonol has been deprotonated,
a "0" indicates no deprotonation.



grd/apigenin/3h2o_0
    2.98052099840140      4.86228434078560     -0.36784499522879  c
    0.53841026536942      4.12604689109899     -0.99516294626866  c
   -1.33664243439228      5.88149302763255     -1.64758103531215  c
   -0.71647889006099      8.50324968567501     -1.66160910490819  c
    1.72297406601355      9.26841245149847     -1.03354806270042  c
    3.52849672808819      7.44817063898090     -0.39924783578720  c
   -3.85039745470962      5.01264355349212     -2.27800118307142  c
   -4.22541342988253      2.32029198901166     -2.17097649681591  c
   -2.29913710512766      0.73482907675246     -1.54143473106576  c
    0.02054807461145      1.61967779524872     -0.96585500328598  o
   -2.46049537228063     -2.02810026674864     -1.39928672675000  c
   -4.66070665372249     -3.30509508241817     -2.14930536928465  c
   -4.81280704618918     -5.91883012266260     -2.00632893194388  c
   -2.75559147099673     -7.31371752739043     -1.10786116883608  c
   -0.54435286293152     -6.07732031993001     -0.35645910615821  c
   -0.41279190508684     -3.46506705250609     -0.50768034608059  c
   -2.80833853715581     -9.86552033533194     -0.93796245662922  o
   -5.56999115489363      6.52441100067580     -2.87084136855637  o
   -2.45422422498921     10.18643251410144     -2.26825627136000  o
    5.86485576589740      8.30459926572641      0.18246355400986  o
   -9.81915801979562      3.39420342759569     -3.67979201447259  o
    2.17395824049553    -11.46565242399214      0.90582070528703  o
    5.91147002383691     13.81802526034850     -0.54707781279587  o
    1.31119839527048     -2.50483094192906      0.08551235748991  h
   -6.11617605184333      1.62779240392931     -2.61564964824986  h
    6.95256937330938      6.91689302843827      0.63636428257328  h
    2.24130604168116     11.26510706596410     -1.00831202277314  h
    4.39272784950537      3.44191805280567      0.12377665996692  h
   -4.02918068481353      9.22121821276893     -2.64204607195264  h
    1.02565633940980     -7.22112285414560      0.34658619086936  h
   -6.54064664806508     -6.88311654981291     -2.60633542837453  h
   -6.28149565851681     -2.25526488374788     -2.87414753378352  h
   -4.43557137456142    -10.49941706279935     -1.45508697759771  h
   -8.56268279987618      4.74396457366943     -3.68762817525621  h
  -10.64580361556972      3.63835114959871     -2.07645831297334  h
    6.29528392591326     12.10744925443241     -0.03140041914710  h
    6.12110994743695     13.75244130370477     -2.35385902354969  h
    0.39048761522282    -11.42243467992373      0.50616265923782  h
    2.95059967134473    -11.65315747347062     -0.72976522810055  h

grd/apigenin/3h2o_4p
    3.12324550146913      4.80347541284732     -0.33114595173059  c
    0.62409108457120      4.06411427700169     -1.00696549449536  c
   -1.08362413715670      6.03161806971525     -1.68393919368514  c
   -0.36758656505073      8.51788006378727     -1.69107692933133  c
    2.16311611435588      9.31339952568851     -1.00934160131981  c
    3.86963771762803      7.28161408757104     -0.32717868109185  c
   -0.13088630327225      1.48026620708457     -1.00863374810802  c
   -2.48552901414763      0.51386202275513     -1.66684436874782  c
   -3.01234412073721     -2.10103996262903     -1.58777978910629  c
   -0.94689245635723     -3.72922895187040     -0.77424153634177  c
    1.38077731575444     -2.65339587682897     -0.14447971608957  c
    1.73560833026633     -0.13867310947768     -0.27289749181216  o
   -1.24677167970826     -6.39302392832445     -0.61684410181392  c
    0.77929391109988     -7.89322224932515      0.17138903236878  c
    3.07142509758598     -6.73790338172260      0.78406440103857  c
    3.42097953478750     -4.12849907432412      0.64306180735345  c
   -3.44312044723276     -7.42221679473257     -1.21287898849839  o
    4.98449897897103     -8.28143110861876      1.54645149638437  o
   -5.12010842376712     -3.08029770467527     -2.17391396077095  o
    2.80846648425738     11.59026430843633     -1.01064455058045  o
   -8.16332149547171      0.73275438819391     -4.08942063742393  o
    7.51760332319190     12.11857960061599      0.92135432675506  o
    2.96660022868187    -13.22259051993841      2.79189828868092  o
    4.47734426778040      3.33611182086053      0.19269076001873  h
   -4.00401100448342      1.77098735658493     -2.25974070668346  h
    6.45569664764628     -7.28056413310424      1.92664204910675  h
    0.59192651366370     -9.94126010200202      0.30158686114429  h
    5.21332063929015     -3.22573460819933      1.12231850177684  h
   -4.55895326982836     -5.94761358147990     -1.71082650031519  h
    5.79240866374221      7.83854241537857      0.18471269534867  h
   -1.70125830843909     10.00736238315268     -2.21148047270044  h
   -3.02431765712974      5.55111124674505     -2.20447935621510  h
   -7.35785068076918     -0.72774578427874     -3.28651092180325  h
   -7.22409317016130      0.85469497782532     -5.64284986657215  h
    3.97188953468128    -11.76022998713891      2.34267676459202  h
    1.72529666171552    -12.50291834876880      3.91117457439136  h
    5.87854259464763     12.08569427341740      0.01952355533268  h
    6.96704843247258     11.80692547060918      2.62703740826645  h

grd/apigenin/3h2o_5
    3.02823036521962      4.69613396403924     -0.44883388595484  c
    0.56844380226460      4.01265881751992     -1.17202132034536  c
   -1.12835810861977      5.95721559929711     -1.77094699599271  c
   -0.40457136860324      8.47896261451080     -1.65367957662433  c
    2.05134155797366      9.11287823539441     -0.92656012114746  c
    3.77504690372432      7.21136762994020     -0.32336116172064  c
   -0.18080284276362      1.33105585154548     -1.28355525768702  c
   -2.44610350206035      0.41831082809245     -2.01506648329034  c
   -3.04407088877801     -2.30076707392945     -2.04761674856612  c
   -0.97094820234738     -3.92786723228262     -1.24614083861369  c
    1.34026528593929     -2.80198461419501     -0.53608505353275  c
    1.68371774105598     -0.23061919072951     -0.55495705012757  o
   -1.17144908412740     -6.71608029168348     -1.17620743129013  c
    1.08225890773154     -8.03693628434554     -0.36025509007233  c
    3.26471389941690     -6.79459377917579      0.30280338106556  c
    3.45745190397598     -4.14496303232474      0.24073681988246  c
   -3.10132119887394     -7.90471704017974     -1.76748847353003  o
    5.30674660404855     -8.20292146319523      1.05592186597466  o
   -5.16853775058106     -2.94424349906771     -2.73265775182068  o
    2.84354514059725     11.56089746922154     -0.77165918096281  o
   -8.34175212071111     -7.20345280223551     -1.75963555801168  o
    7.72482180135970     11.72156823785729      1.69422049665347  o
    2.89747688631275    -11.87982107468638      4.28297397749527  o
    4.37002635952204      3.20433648005060      0.02084366349149  h
   -3.96746945395893      1.66905309007085     -2.61634732008397  h
    6.61027911325453     -7.06228909318160      1.61158104052785  h
    0.99672473027971    -10.09662771498635     -0.29723911447626  h
    5.18593172648089     -3.14256533750343      0.75486604557347  h
    5.68597777944267      7.75661765843701      0.23681871085687  h
   -1.76345314343281      9.96603667082018     -2.12691771996693  h
   -3.05808694663966      5.49900694404265     -2.33487970194270  h
    1.48719388985056     12.67421271677361     -1.25192962976885  h
   -7.84399080085712     -5.50130184809751     -2.20742008840654  h
   -6.64269916388571     -7.90123420260690     -1.66206118332776  h
    3.99583029097992    -10.85625114927992      3.23406143560632  h
    1.29667143901023    -11.04666692650122      4.03588769374416  h
    6.21459460082498     12.02293222413216      0.70439203833700  h
    7.04063705321969     11.12230443982375      3.27047351062673  h

grd/apigenin/3h2o_7
    3.04002324071838      4.79758700586660     -0.51293229893105  c
    0.54049010247649      4.09382576844345     -1.06181201389067  c
   -1.19880006229998      6.01429991366856     -1.61988750542652  c
   -0.47164426704556      8.53728775492342     -1.63586717555830  c
    2.02453794811646      9.19406498017397     -1.08608291361624  c
    3.78749322781622      7.31499199447134     -0.52384542360764  c
   -0.21279080329339      1.41439311798018     -1.03574826786537  c
   -2.50909082828278      0.51269007889261     -1.73389169169722  c
   -3.06409278224083     -2.17287836405366     -1.61157908517457  c
   -1.06585023170750     -3.74026541763617     -0.75597676671531  c
    1.31453549163211     -2.68489294917279     -0.07454766905777  c
    1.64676583388419     -0.11239669392761     -0.23652229730455  o
   -1.32978489737403     -6.43886159707077     -0.55443134507682  c
    0.65477913684195     -7.89982898523991      0.27086233196109  c
    3.07072452054663     -6.82543250097653      0.97114045881982  c
    3.30806964302014     -4.10789581839179      0.75093549145156  c
   -3.54733794598869     -7.47435019843698     -1.19049762934326  o
    4.87751271570985     -8.15348207678529      1.73609205509845  o
   -5.21664067915501     -3.01049854869860     -2.24608592978594  o
    2.81848198005982     11.64512617035575     -1.06491600142219  o
   -8.01500962377890      0.88157726902068     -4.15398872545287  o
    7.84089295869750     11.90012146466993      1.10296962851954  o
    3.43617050209709    -12.98871689065349      2.48642673065758  o
    4.40965594774614      3.32176076853119     -0.07224820416998  h
   -4.01478923999900      1.74680101282637     -2.40861146552116  h
    0.45456912092365     -9.94899203497642      0.40314272069719  h
    5.10075294809271     -3.22793206260829      1.26060074801665  h
   -4.65175270504612     -6.05117686397509     -1.71476889235418  h
    5.72842993945896      7.87922872806777     -0.10334799592094  h
   -1.86101215892527     10.00822481277395     -2.06915269801786  h
   -3.16253815578833      5.53847359636588     -2.03378006232136  h
    1.43128170366772     12.74065182086072     -1.49575261013948  h
   -7.28706283884215     -0.60848317265005     -3.30648442015045  h
   -7.27677677754493      0.72690581791338     -5.81033831678015  h
    4.16324890652027    -11.30655607625195      2.09765312416648  h
    2.26537588603832    -12.54638414809437      3.80640338984373  h
    6.26443628176301     12.16379625702556      0.21098822516104  h
    7.27407176355216     11.31816282549599      2.73136018998291  h

grd/apigenin/vac_0
    2.47510043802616      5.37135791690910      0.33452772429657  c
    0.11208152152619      4.47782755314168     -0.38203953448061  c
   -1.85983305157169      6.10325627285612     -1.06715755716884  c
   -1.42617649335063      8.75970559164713     -1.02743919260559  c
    0.93433311894900      9.67972049979878     -0.31213987126097  c
    2.85616360170386      7.99241784327889      0.35908972703872  c
   -0.23576517756793      1.93764602346438     -0.39825754634701  o
   -2.46728082808376      0.90372139252244     -1.06789126150582  c
   -4.46908204837284      2.36481714206357     -1.75908764156636  c
   -4.29771745566653      5.09074071972455     -1.80449506113410  c
   -2.42616151250343     -1.86797009647408     -0.95168272574050  c
   -0.21451512813493     -3.15943726106993     -0.24755324863542  c
   -0.14293617357234     -5.77495864973250     -0.13032594790301  c
   -2.29980591286282     -7.18823570974452     -0.71808536120220  c
   -4.51932389685066     -5.92789685293691     -1.42179212684488  c
   -4.57358057083576     -3.30985128134627     -1.53427946177063  c
    1.47658668545707     -2.07680526909234      0.21371304820791  h
   -2.14217793496152     -9.71784692777609     -0.57838614208635  o
   -6.26299805074213      1.51826529150780     -2.30235211942197  h
   -6.08528557074823      6.47981647779199     -2.42417142552941  o
   -3.26513998742770     10.31828311450251     -1.66833678040872  o
    5.08838864292014      8.99880827483413      1.02980496777791  o
    6.25669184980667      7.66785325918697      1.45002169828530  h
    1.28608864960130     11.70848166320021     -0.27464912790823  h
    3.96626811962497      4.04513075422123      0.85606756002878  h
   -4.75205267576076      9.22607487566792     -2.10050027796671  h
    1.57700577669478     -6.77357429446127      0.41622296207354  h
   -6.21814899495976     -7.01260823898561     -1.88341137927367  h
   -6.33186652711251     -2.38499308099159     -2.08574620170114  h
   -3.74337799000677    -10.46000787934029     -1.02674122560743  h

grd/apigenin/vac_4p
    2.48827002879129      5.37257459827632      0.30507912353886  c
    0.06001830038285      4.43555517696998     -0.39483227651828  c
   -1.80291432185346      6.27921881059748     -1.02261548395376  c
   -1.30300058086678      8.81680169619329     -0.96152710763001  c
    1.15623306064666      9.83531336997183     -0.25532878786965  c
    3.01769952722235      7.90185442655996      0.37564283023382  c
   -0.47926176846340      1.79876541308727     -0.46471554808872  c
   -2.90377651876803      1.26460931663980     -1.17589244190170  o
   -3.76913097430546     -1.12288179881984     -1.35479584535410  c
   -2.20279396107361     -3.17418968911518     -0.81256754627548  c
    0.41206768929617     -2.74617410233830     -0.03921910391869  c
    1.15864110452257     -0.17942900116396      0.09706908799495  c
   -3.17999487093773     -5.66508663204989     -1.02153327756367  c
   -5.68959045159393     -6.02510421405001     -1.76537281437370  c
   -7.20347728527332     -3.92623366935432     -2.29387145224274  c
   -6.27798220438018     -1.45910958538067     -2.09918624438791  c
   -1.68841561887545     -7.60052784095524     -0.50553921935587  o
   -9.62173342711635     -4.37321822929551     -3.00749862436632  o
    1.81939969872843     -4.60394381191118      0.44884399392761  o
    1.62687887171562     12.12868745907133     -0.19502146092191  o
   -3.68350944993045      5.62348428112559     -1.56765976752834  h
    3.09229045233222      0.23048049083957      0.66454704246339  h
  -10.43083332011542     -2.77179943069223     -3.30728254641333  h
   -6.45956810234703     -7.92840017241774     -1.93181657295919  h
   -7.45276633450283      0.18767688513550     -2.50940468476364  h
    0.00230390773353     -6.77993755304250     -0.02417326007295  h
   -2.76175050114261     10.19815002411146     -1.45093772398296  h
    4.89451912104711      8.57757155156520      0.91907443099570  h
    3.97991893475591      4.03084927556410      0.80253049816358  h

grd/apigenin/vac_5
    2.47108795671452      5.40674919303069      0.32217227199774  c
    0.09840863118198      4.46123465139580     -0.38325003428887  c
   -1.77901906685825      6.22091678498228     -1.03249839953915  c
   -1.31706273420879      8.80663650264076     -0.98405523683369  c
    1.05736309360974      9.71412903388505     -0.27770231811374  c
    2.94997693791209      7.98842464998657      0.37595671302385  c
   -0.43823636729616      1.72662139236142     -0.45094676376179  c
   -2.82935871882192      1.22540267898463     -1.14606225417574  o
   -3.67966812466702     -1.22842850957795     -1.32061962179730  c
   -2.10601151964495     -3.31055618236224     -0.78288690815364  c
    0.50303879532680     -2.85829461051662     -0.02055379588602  c
    1.19513180034877     -0.15286738662834      0.09586944235101  c
   -3.17173375155205     -5.89529157193260     -1.01527318204049  c
   -5.80199639340177     -6.00158835549053     -1.79807141462852  c
   -7.21575549662676     -3.88136751099278     -2.28984682620768  c
   -6.18880832535545     -1.42974898217471     -2.06281153555870  c
   -1.94829073250635     -7.83523198737985     -0.58498296778272  o
   -9.68001359532912     -4.15453887431689     -3.01779600211318  o
    2.11585018486430     -4.43593953813521      0.51142261992397  o
    1.44052505539767     12.24839613243657     -0.25123123176392  o
   -3.63492127833645      5.51510014045561     -1.58464630259637  h
    3.13732525463083      0.24306594339628      0.65854803761756  h
  -10.34869536483559     -2.48362794991698     -3.27278676911055  h
   -6.64662269054361     -7.87420630490348     -1.98921760821055  h
   -7.29264469674344      0.27244452615415     -2.44684558374348  h
   -2.78780683443019     10.16242379542220     -1.49268932656693  h
    4.82061612584522      8.67725347480142      0.93467352751526  h
    3.97930994843349      4.09985985937826      0.84263012729951  h
    3.15407442781891     12.56573377570328      0.27008109170692  h

grd/apigenin/vac_7
    2.47959106476702      5.38223640106140      0.32678452079684  c
    0.09487264178903      4.47180904833072     -0.38535914598730  c
   -1.76031085407683      6.25835118498665     -1.03070750381736  c
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grd/fisetin/3h2o_0
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grd/fisetin/3h2o_3p
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grd/fisetin/3h2o_4p
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grd/fisetin/3h2o_7
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grd/fisetin/vac_0
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grd/fisetin/vac_3p
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    4.78767904017303      1.34298876381022      1.19245729212007  h

grd/fisetin/vac_4p
   -4.59321582210108     -3.33849098132209     -1.56607197217974  c
   -2.47976554257826     -1.86607741936550     -0.96291161455369  c
   -0.20447314927448     -3.00077252665569     -0.21374598889944  c
   -0.09035612881957     -5.64526661130867     -0.08110268833384  c
   -2.16488058087316     -7.12766751848329     -0.67172621709900  c
   -4.43014302326223     -5.96070585206827     -1.41895556525582  c
    1.93189204315217     -1.37459690080652      0.39091731105366  c
    1.49692621231936      1.27975315323801      0.15832607023025  c
   -0.80584872648172      2.31128990836731     -0.59606418685878  c
   -2.72891221127794      0.64254794303379     -1.13262543077927  o
   -1.50393946073487      4.89050958568554     -0.90834276315879  c
    0.21638563402260      6.92673292274787     -0.45029256572590  c
   -0.46983782502910      9.40373118818204     -0.75504173880182  c
   -3.00909303711790     10.16835716071894     -1.57056867768766  c
   -4.68377703360883      8.04581330907670     -2.01143747075515  c
   -3.97938545706010      5.56689769759144     -1.70126896179547  c
   -3.62643202451916     12.40871857669057     -1.84459313546490  o
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   -6.42047055014227     -7.47327264480167     -1.98210607709173  o
    1.70420256719995     -6.47893276654739      0.50763564342797  h
   -5.34694710838873      4.06613044519535     -2.06988659729802  h
   -7.82629508029823     -6.42052262891810     -2.45660381290361  h
   -2.09735427920064     -9.18722209496697     -0.57496974751611  h
   -6.33587566619675     -2.39011844997149     -2.14300237592786  h
   -6.59839932818376      8.53162885403047     -2.62302992463774  h
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    4.76774472368655      1.33491517357126      1.17366409120359  h
    2.74303193305660     10.59212745819951      0.19737035561139  h

grd/fisetin/vac_7
   -4.59339663155923     -3.35613572998805     -1.56611596369544  c
   -2.51700477230205     -1.90796643340773     -0.97256931371912  c
   -0.17479748925232     -2.99658551105625     -0.20403368731747  c
   -0.06127028935729     -5.68150326574017     -0.07073708354751  c
   -2.09796212471776     -7.15109969490468     -0.65152639728335  c
   -4.53317842546429     -6.09070348816005     -1.44848852343846  c
    1.89288951830691     -1.40350801244327      0.38101292966578  c
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   -0.83899269892511      2.27182799181191     -0.60329709226311  c
   -2.76443101769816      0.65427506722345     -1.14250802080146  o
   -1.53113651393726      4.92847444722126     -0.91697367500356  c
    0.21505745002064      6.88460955694830     -0.44921902590135  c
   -0.48114841249036      9.38773894488846     -0.75863996224990  c
   -2.92841939303414     10.04907895975720     -1.54104828361929  c
   -4.66004277005807      8.12620114645402     -2.00528595663054  c
   -3.97700850675517      5.60178568587178     -1.69982079263822  c
   -3.55443912499894     12.51490517928918     -1.82721566225553  o
    1.11075060119356     11.38318277192594     -0.34086280448735  o
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   -6.36974548250800     -7.44982714293220     -1.97141830794294  o
    1.73803193298548     -6.50986127447163      0.52004397854180  h
   -5.34592436234892      4.10768375436033     -2.06855021519054  h
   -2.00240817005245     -9.21396521786989     -0.54735393780117  h
   -6.35092896735610     -2.44384654076612     -2.14607232311889  h
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   -2.06179314099505     13.47747229605532     -1.40066723483296  h
    4.66484517960432      1.21691040009764      1.14683694639328  h
    2.72948381071761     10.74258464287491      0.18570276079805  h

grd/kaempferol/3h2o_0
    3.89095197798886     -3.26411478396326      1.86544148475754  c
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   -0.39851585677185     -3.47266362123306      0.15193230036967  c
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   -2.56436915242389     -2.17330732939386     -0.84369719361341  c
   -2.39242895515241      0.56436577962477     -1.04266868989830  c
   -0.20351529953632      1.77165628444923     -0.27957151104344  c
    1.76876117358234      0.42212535958431      0.64934063772954  o
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   -1.42865031292543      6.31324661373718     -1.12731452729295  c
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   -8.25363306353384     -0.70892432633592     -3.48748747647552  o
   -2.38727711997639     14.73424983173402     -2.52033146804241  o
   -2.19752987768855     10.29332269316166     -1.74608624709205  h
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   -5.78952002157051      0.86520120057960     -2.54297137982216  h
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    3.57626082906413    -12.38470949426884      4.94215441328103  h

grd/kaempferol/3h2o_4p
    3.83171314163589     -3.27350194198935      1.75304600502880  c
    1.61523319380586     -2.02755771134260      0.84081066029078  c
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   -0.39011772250541      2.25714875910579     -0.18159550230045  c
   -0.03943364947340      4.91387273359305     -0.28630389400760  c
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    4.25698611660243      4.22789005353457      1.32753402633431  c
    3.81077665671603      1.74161505570326      1.35980265849940  o
    2.91398241786171      8.53605420821825      0.49254617377059  c
    5.27909396562406      9.39975364648860      1.27561958880157  c
    7.09626689043027      7.65602181319053      2.07684734246628  c
    6.63396910816979      5.06595793769211      2.11982704994611  c
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    9.85083828588212     13.77845639956652      1.08797755371917  o
   -1.92374307010823     -7.40009051964645     -0.15219482700734  h
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   10.46771342760995      7.24047569161082      3.30870933376042  h
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   -4.57450742024671      5.65656293487564     -2.11033925582206  h
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    9.95912664255237     12.14846658263924      1.91469995984299  h
    9.41141742981270     13.31201955928366     -0.61518020651465  h

grd/kaempferol/3h2o_5
    6.44976888281213      5.22906350692711      2.46433446471823  c
    4.11804998525873      4.43195168822117      1.56005429631479  c
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    2.69083881915315      8.87446984584766      0.78223434157836  c
    5.15632690345224      9.59744315250855      1.74806487085236  c
    6.90619814393000      7.85089193161178      2.53884702798276  c
    3.77319330489536      1.89482260571846      1.53277386518305  o
    1.62023775221654      0.79533021787774      0.67040123396872  c
   -0.32630016336689      2.26538765493845     -0.18120230462854  c
   -0.13417267780598      5.06894374525035     -0.15562954988630  c
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   -0.04583567968922     -6.18097785371144      0.21261160586307  c
   -0.24597009576830     -3.56860891682801      0.03870316992264  c
    2.26721701758413     -9.85728042673747      1.31013239644452  o
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   10.29735326109282     12.41145998722380     -0.41670239013140  o
   -1.58770427488255     -7.41908942243159     -0.38103288506610  h
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    3.87256593516045    -10.35150508949360      2.00791071837027  h

grd/kaempferol/3h2o_7
    6.65058387573507      5.13226924737438      1.95410096781241  c
    4.31845335691153      4.28219855398220      1.22103775046513  c
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    7.21234697008956      7.80517512450874      1.95812218745366  c
    3.88018395411736      1.75239256299888      1.24399103296605  o
    1.65086360310198      0.70396176018257      0.54258244525359  c
   -0.32699500871444      2.19109837799892     -0.24055087642799  c
   -0.02433344829081      4.94682794510248     -0.31115326002084  c
    1.70993404142178     -2.06113098969451      0.74758545312603  c
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   -0.20599870736734     -6.24229055762088      0.39458402767832  c
   -0.36136984449891     -3.63182184841515      0.16068003636887  c
    2.09713029569534     -9.93708553735421      1.43754860299262  o
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    9.77713534347903     13.62343604722936      1.72039607425584  o
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    3.73836009553170    -10.45250764827862      2.02929583711301  h

grd/kaempferol/vac_0
    2.45672975275043      5.33818184415681      0.34165926435802  c
    0.09617404361864      4.45339781343345     -0.41017859414967  c
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    0.96063869447666      9.66700512233234     -0.34253941879323  c
    2.85660271066556      7.95256282039381      0.36420689584572  c
   -0.29239568355304      1.94317217200268     -0.43307940546083  o
   -2.52136518824378      0.86431329785784     -1.13217508034508  c
   -4.49114911517540      2.38292424570809     -1.85665452603751  c
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   -4.46521824292079     -5.99809775542581     -1.48634240121336  c
   -4.57345255642219     -3.38064705861343     -1.63615338117742  c
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   -6.31223960124135     -2.47418743838149     -2.25808037225014  h
   -7.69294034794498      3.11694211702992     -2.95888070349549  h
   -3.63135067885250    -10.50929958883056     -1.01186762105389  h

grd/kaempferol/vac_4p
    2.47223411118015      5.35391243107964      0.34435422947502  c
    0.05931021406680      4.40759112040984     -0.41823366960031  c
   -1.78943581436199      6.24880392299003     -1.11402690666357  c
   -1.29402912836416      8.78567789481372     -1.05976652474681  c
    1.14402069768692      9.81434005389837     -0.29339054652327  c
    2.98373163460893      7.88948034751696      0.40370330174457  c
   -0.52038771655138      1.78364131257927     -0.49817927117005  c
   -2.94205744657818      1.27875204303952     -1.28587746298547  o
   -3.90453149611267     -1.05384250178641     -1.50910106688400  c
   -2.43723197433938     -3.16914028584251     -0.92803774603224  c
    0.12513513473344     -2.80503714112095     -0.08507371298119  c
    1.00926660276489     -0.28646350072486      0.10322010597475  c
   -3.48386741703548     -5.62530020856223     -1.17477507738044  c
   -5.97200303844829     -5.89745883674838     -1.99716394119755  c
   -7.39824575838225     -3.74008290390006     -2.56627666198297  c
   -6.40088408953191     -1.30711236814516     -2.33472082573677  c
   -2.06404064409343     -7.61572407415980     -0.61464708855719  o
   -9.80526617199532     -4.11195840695677     -3.35747245648610  o
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    1.57445714434688     -4.63708096115265      0.47880230319190  o
    1.60162804824056     12.11218303356433     -0.24234110466097  o
   -3.65496754511947      5.59242565807675     -1.70644387796936  h
  -10.55664601404654     -2.48672125440519     -3.67869655441099  h
   -6.80561555708147     -7.77036182191911     -2.19732314859558  h
   -7.50859446123062      0.37732790409543     -2.77704671148678  h
   -0.37989834510476     -6.89831081399535     -0.08047002236345  h
   -2.74104462344381     10.16053146512432     -1.60127855185063  h
    4.84437425801306      8.57264896485582      0.99349129486279  h
    3.93119573429474      4.00603770606795      0.88929673933961  h
    3.91896416520635     -1.83508436566236      1.14311100426302  h

grd/kaempferol/vac_5
    2.43815947903060      5.37200832315469      0.33383596601564  c
    0.05745782440876      4.46089966100597     -0.42182459818057  c
   -1.78220516920175      6.25400823493013     -1.11299763231586  c
   -1.28139952481745      8.83074571320767     -1.05644566555844  c
    1.09189092229882      9.70464072379857     -0.30195224390679  c
    2.94105921488496      7.95111938692107      0.39065812607896  c
   -0.52023335468821      1.76175602879519     -0.49891082012127  c
   -2.92188610168777      1.25353766810728     -1.27994859631979  o
   -3.83456432679185     -1.14075826416094     -1.48331882773870  c
   -2.34437716921074     -3.29131899731971     -0.89212739341472  c
    0.18246627346512     -2.87329349420507     -0.06526890463880  c
    1.02260566242485     -0.19875023344488      0.10101519278653  c
   -3.45082283898874     -5.85912592329331     -1.15157664039900  c
   -6.04781703673492     -5.91318233836242     -2.02061675616305  c
   -7.38441423462650     -3.75343999931124     -2.56145372883934  c
   -6.31587861197282     -1.31770401962366     -2.30710766579198  c
   -2.25672862964721     -7.80231711927582     -0.66647783289476  o
   -9.82320694837110     -3.96929812837729     -3.37067364708362  o
    3.41219328789259     -0.05797084974539      0.89373175661387  o
    1.86412667128568     -4.39581960287974      0.56174594894110  o
    1.51327022486988     12.23858972083455     -0.27040183980086  o
   -3.63888194940192      5.58256870082388     -1.70410929891409  h
  -10.44838287638023     -2.28576760005373     -3.65328015442235  h
   -6.93640390463205     -7.76148090032370     -2.23949712612679  h
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   -2.72202060529759     10.20737308866948     -1.59622033287143  h
    4.81046348823568      8.61525262367901      0.98600279565836  h
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    3.72531077284237     -1.93851553931893      1.07889755228243  h
    3.22124498596023     12.52112427580364      0.28725303087929  h

grd/kaempferol/vac_7
    2.45689401968345      5.34853164276867      0.32616766977394  c
    0.06688912055465      4.46217110574322     -0.42762874742498  c
   -1.76188748147309      6.27317152103928     -1.10321173966490  c
   -1.24066809756581      8.84393403715961     -1.03130837620329  c
    1.14200508076743      9.69427749861967     -0.27711316570997  c
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   -0.55002757467320      1.76962402060999     -0.52137526392711  c
   -2.95732120432421      1.31745710954126     -1.31103139099405  o
   -3.94868193671179     -1.05724847560587     -1.53612252081828  c
   -2.40468418295323     -3.18345427119743     -0.91649859405878  c
    0.08403788147474     -2.81778233374604     -0.09932823797145  c
    0.98335499965077     -0.20918523749782      0.08132614877631  c
   -3.49102627309076     -5.66635210213202     -1.16452274076312  c
   -5.93235594597192     -5.94620450103674     -1.97351542552378  c
   -7.54331538273153     -3.80064123896681     -2.61932426856893  c
   -6.38872975268303     -1.31346336895028     -2.34654788433614  c
   -2.03025300704142     -7.65906764489494     -0.57713515392227  o
   -9.75004391723480     -4.07612149258314     -3.35246498125972  o
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    1.58157436641647     12.22201627279446     -0.23042443399964  o
   -3.62476756740385      5.61840126699987     -1.69240422300234  h
   -6.74394338560493     -7.83463657688235     -2.15675977543618  h
   -7.52573404480128      0.34368716702209     -2.80738656770178  h
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   -2.67227476458609     10.23444242478275     -1.55797623315626  h
    4.85590000691619      8.56932907722540      0.99294307528302  h
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    3.29202770948583     12.49247949707175      0.32603708381802  h

grd/morin/3h2o_0
    2.64108216652914      5.22054420507264      0.59041231052966  c
    0.28992337158123      4.40668947829712     -0.25896982462810  c
   -1.53041438616788      6.06469161658026     -1.22401791067212  c
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   -2.46218163494627      0.87596077313164     -0.89355528316082  c
   -0.22123946729428      1.91469721117909     -0.13441432954985  o
   -2.54435595344646     -1.86204300880550     -0.54194830154518  c
   -4.87760292946247     -3.11649923745921     -0.26741569327667  c
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    2.34470099282045    -11.50316771600433     -0.06316340608288  o
    6.44855549218008      7.42317913709435      1.90298944901931  h
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    5.37398612904440     14.22853124571318      0.22274694734652  o
    5.86686388827691     14.09456138079987     -1.52429170378374  h

grd/morin/3h2o_4p
    3.42998344431229     -3.89310841798911     -0.22466443416083  c
    1.22442990769073     -2.44614970710809     -0.16641535946643  c
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    1.46110712578167      0.08364129618174     -0.08031078774223  o
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    2.84271014661738      5.16855417455990      0.38099517945740  c
    3.47705877523582      7.68715596756806      0.33527457408983  c
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    4.74498478057618      3.53421115634058      0.85911196557738  o
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    3.69802544532268    -13.20564072225692      0.68486767487209  o
    0.67114797194505     -9.73901724766445     -0.43978195202016  h
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    6.73981217370635     -7.04492138470530     -0.34385029976423  h

grd/morin/3h2o_5
    3.15412192320995     -3.90019260711376      0.83075249359284  c
    1.11350487712408     -2.47450524449259     -0.10419000744070  c
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   -0.82074195593886      1.45287881535616     -1.16472933855042  o
   -1.05494082377821      4.00640327766309     -1.44153316074851  c
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    3.15795695208527      4.58670875450147      0.29070974968848  c
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   -7.02349573817063      6.88878198702311     -4.01864713935863  h
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    6.06621544721820      8.80818200470964      2.90983963910109  h

grd/morin/3h2o_7
    2.75957261846154      5.14626331924170      0.28039719009250  c
    0.24980176159087      4.37676744817766     -0.34155494462452  c
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    1.45568127027803      0.08226191859679     -0.34630418012252  o
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   -3.38286694991135      5.73939804872184     -1.50715011575483  h
   -6.57839582297921      1.51688614401519      0.21638624445683  h
    5.63800107122494     12.60233635380831      1.25817940229239  h
    6.46545178247333     11.50380071499167      3.74436431352315  h
    1.02291901578989     13.05178444854472     -0.92315647739115  h
   -8.31657741462468     -1.25833772663696      0.39842499709571  h
   -9.91981129984965      0.16122113442786     -1.52888304436491  h
    4.55401467408268    -11.21265972779124     -0.11651319384549  h
    3.50355479690626    -12.64932830360985      2.09558884172778  h

grd/morin/vac_0
    2.49170503931298      5.44115520881539      0.38817346952265  c
    0.02260699333819      4.50831939297384     -0.16015389435349  c
   -1.84741167454246      6.30539342904867     -0.77426983878604  c
   -1.35427976453230      8.86988464149616     -0.85216715877916  c
    1.08428627904814      9.74928637385580     -0.29581087787673  c
    2.97820914397419      8.03114960185061      0.31364213190256  c
   -0.62690354669871      1.83050246073797     -0.08094201316915  c
   -2.98767069376701      0.76791149406531      0.06332968459215  c
   -3.32169592180117     -1.95013086124589      0.10673615997031  c
   -1.08935549514264     -3.47325444375035     -0.00072855901033  c
    1.27757058062108     -2.29893220363564     -0.13239528714747  c
    1.43331188644987      0.25187775965345     -0.16212427021433  o
   -1.22390266067454     -6.16256074562118      0.03358793402973  c
    0.99409374745207     -7.56377328883619     -0.06977961293962  c
    3.33158780717210     -6.32330196876223     -0.20715235942356  c
    3.50963327818836     -3.68102045598620     -0.23865759549433  c
   -3.45066808355021     -7.28952648230515      0.16564792042022  o
    5.39484230665417     -7.79098689862587     -0.31017175852053  o
   -5.51669384635793     -2.81084995515771      0.25095647100150  o
   -5.15260643746845      2.07673135812711      0.18148892869655  o
    4.44905183093073      3.96767828946406      1.02261619108171  o
    6.88954816773273     -6.75509636194291     -0.39712330404319  h
    0.92504930478646     -9.62168407714180     -0.04583398871320  h
    5.33017877774433     -2.71850725740615     -0.36468341213300  h
   -4.75275478871802     -5.94170612183331      0.23085674571167  h
    3.94235639945478      2.21958249043184      0.84968207058859  h
    4.87984558949571      8.69513458618128      0.74677162069608  h
    1.68518088208212     12.21651714311291     -0.33081698066510  o
   -2.85745483452873     10.19970820371598     -1.34435804943676  h
   -3.74692137443827      5.64072650426162     -1.20015058261611  h
   -6.44628099068500      0.75624858116789      0.29788267286704  h
    0.21316707563482     13.18877282970279     -0.78051321514674  h

grd/morin/vac_4p
    2.56185617782735      5.44167180462080      0.07826715929537  c
    0.11024962806528      4.53224416112643     -0.27134725853863  c
   -1.91165408676659      6.15324598451911     -0.72416338064658  c
   -1.49055497126948      8.79817637617395     -0.83580115650129  c
    0.94906192521071      9.73565886707202     -0.49044512952536  c
    2.94189762325899      8.05466846245144     -0.03893984629793  c
   -0.28218632879207      2.01606220662251     -0.16329819190951  o
   -2.60169074214711      0.83259252694217     -0.47298997917351  c
   -4.66273144739200      2.44390973867185     -0.92765387643399  c
   -4.39826293603837      5.09833974269159     -1.06768919020520  c
   -2.52509772234513     -1.84015095980491     -0.28035334846974  c
   -0.26024265425100     -3.30619995788720      0.23495854105842  c
   -0.34633786180321     -5.89484954388320      0.38986802814279  c
   -2.62512994569621     -7.37489968739416      0.06637288571879  c
   -4.87254080377241     -5.86048046524314     -0.44810238502495  c
   -4.80145950918884     -3.29301750967683     -0.60338775358323  c
    2.02433729994201     -2.20990255140752      0.58958028344943  o
   -2.67575683728959     -9.71103872169422      0.21073561903892  o
   -7.06553147391144      1.62299266593150     -1.26827491565692  o
   -6.32654576756021      6.47692019126048     -1.48299762224957  o
   -3.43221750495189     10.32196443467703     -1.26651717541299  o
    5.27026371733146      9.06641804634786      0.28213273570990  o
    6.45119094631090      7.71424245188076      0.57569321335891  h
    1.30687558021910     11.76254172574820     -0.57027489225796  h
    4.12060247794179      4.13438622421819      0.42935573593222  h
   -4.94602994611971      9.16991409143564     -1.43965780418897  h
    1.80142743953070     -0.40712461955708      0.41735116466008  h
    1.41103487750890     -6.90428012591557      0.78284112493668  h
   -6.64703428302053     -6.88746246122236     -0.70895901231769  h
   -6.53724018713727     -2.26142215031839     -0.99268608939812  h
   -7.97580431761801      3.21255484201864     -1.52894702065908  h

grd/morin/vac_5
    2.42112636336507      5.43129460682075      0.24948403392441  c
    0.04878515415132      4.58977598716563     -0.46881003074196  c
   -1.95042625005176      6.22872026586585     -1.14528237955036  c
   -1.53048981336441      9.00448871598684     -1.09748988592221  c
    0.98674283292862      9.77452767847463     -0.33370600930212  c
    2.84104090003373      8.07320622503905      0.29990656038345  c
   -0.24863124047094      2.02078123652298     -0.48290406660529  o
   -2.46498264250524      0.82758814608219     -1.13907237857570  c
   -4.45051057175689      2.30916042644851     -1.80768558045244  c
   -4.30090859547057      5.11630599646203     -1.84839273311761  c
   -2.33979450470076     -1.93768481448151     -1.00952278844314  c
   -0.10629257707454     -3.28317983567638     -0.33204274117210  c
   -0.11114221256085     -5.92491110058205     -0.24389583798451  c
   -2.27746362142491     -7.29766654805534     -0.81253516193513  c
   -4.48853661173365     -6.01666807190724     -1.48274184237775  c
   -4.49221316602091     -3.39351646643252     -1.57127844816263  c
    2.08451722006978     -2.15132354368685      0.24677342950309  o
   -2.15932813671670     -9.85785452532582     -0.69306522003251  o
   -6.74797619913479      1.53337253061221     -2.50311664514376  o
   -6.31662794106357      6.12638705068082     -2.51258301796471  o
   -3.18712114840927     10.54223668110867     -1.66170242115497  o
    5.15713563561421      8.95736196134557      0.99928317670415  o
    6.20474224757156      7.51851176020763      1.36934285242447  h
    1.37848824212602     11.79836980415545     -0.27369444017657  h
    3.90200520101265      4.08584579720099      0.76079416106369  h
    1.80793297711942     -0.33151403874652      0.12558188708276  h
    1.62900586585750     -6.89636467300538      0.28214223486905  h
   -6.21049016490057     -7.07029341246004     -1.93592389170973  h
   -6.21626906448856     -2.39811292237506     -2.09497047565348  h
   -7.52298453513258      3.25608552481891     -2.80109308834643  h
   -3.79647076820077    -10.51493166529523     -1.13550433834396  h

grd/morin/vac_7
   -0.34582438210820     -3.36511683128692     -0.01825203298506  c
   -2.45396873193862     -1.91047106091061     -0.33057024344557  c
   -4.94497302266109     -2.92791970178367     -0.31418003410559  c
   -5.21526799208931     -5.61098999793117      0.05136091022739  c
   -3.12298931885685     -7.10106244784881      0.36816749120541  c
   -0.55651587528280     -6.09204376061741      0.35491644563625  c
   -2.16734802392114      0.64909318363213     -0.67705143010025  o
   -4.13952620576063      2.30973109253922     -1.01104271277647  c
   -6.53789001888029      1.36981349099944     -1.00110735527094  c
   -7.02905864033221     -1.33098654778929     -0.64539366849155  c
   -3.33709922148605      4.94082261203132     -1.34109284964034  c
   -0.76328151242387      5.72617653286212     -1.16319581494892  c
   -0.12156583018730      8.27108582062284     -1.48749754286497  c
   -1.95470909916249     10.08353494583206     -1.98605930163863  c
   -4.48854592612219      9.35406123770686     -2.17091298332022  c
   -5.13613830372879      6.83261420376617     -1.85114527050178  c
    1.15596309774736      4.15378631146979     -0.68595900919020  o
   -1.20722903430310     12.51780743188339     -2.27863624682664  o
   -8.68338010561190      2.69764302267248     -1.29670659094470  o
   -9.33850481972142     -1.97381285885127     -0.66968457853230  o
   -7.56452386837745     -6.57062429647603      0.06799467869960  o
    1.32587282963517     -7.45114742706244      0.63985250232171  o
   -3.34373483257337     -9.13391738847569      0.64409421404430  h
    1.54523461754705     -2.54103361801995     -0.04255124174529  h
   -8.72804801502326     -5.13431249990104     -0.19260236009785  h
    0.46519318583641      2.44863684633741     -0.54622338572902  h
    1.86231663829096      8.80929801604580     -1.33886123720924  h
   -5.95538660283940     10.75852009414739     -2.56514950171312  h
   -7.11165207140531      6.27556536573676     -1.99363043173698  h
   -9.94564778572562      1.31753641668846     -1.16201554910392  h
   -2.68504097700457     13.52459498374928     -2.61095634476041  h

grd/quercetin/3h2o_0
   -4.32347399386801      4.39675046839612     -1.17642266701012  c
   -1.82693141721325      3.68966650821240     -0.72673969691638  c
    0.07366509470979      5.46715969422249     -0.23167868309508  c
   -0.57904671597128      8.09084061663966     -0.20032336120657  c
   -3.06271833026303      8.81817486907594     -0.65057136565372  c
   -4.89515209998267      6.97097233147140     -1.12824985256616  c
    2.61937116337453      4.63624800092834      0.21895398020669  c
    3.07881326509191      1.92670647351836      0.14197290300115  c
    1.09156679670382      0.30131666943636     -0.35375956122131  c
   -1.26684688528589      1.22163249918626     -0.77262235173744  o
    1.16570563971742     -2.45863242692552     -0.52319545714749  c
    3.34381662424548     -3.89016717523287     -0.00052094797128  c
    3.30956887231692     -6.51380963458108     -0.17942965224884  c
    1.11322109684291     -7.76737160021070     -0.88731437724406  c
   -1.08068161847934     -6.36526576579842     -1.41256643280801  c
   -1.05522776170358     -3.75845435522078     -1.23143197355804  c
   -3.12331830819613     -7.77462699119189     -2.08398154980122  o
    1.05379972914235    -10.31344208251096     -1.07864134103819  o
    4.35887029689824      6.19835773402976      0.65354384358776  o
    5.38853860210097      1.01887430458194      0.52613821127585  o
    1.17201783973481      9.81007749577452      0.25520405591141  o
   -7.27602376696294      7.80536137927997     -1.53793292948041  o
    8.91747306534556      4.35357219295098      1.54783013847374  o
   -2.77615832372208     -2.69986724284078     -1.64536158300278  h
   -8.38497848259273      6.40464555756685     -1.88783126559823  h
   -3.60242158339676     10.80914303319479     -0.65853726308551  h
   -5.75247602008011      2.95648946333109     -1.54551803713249  h
    2.77997987854449      8.87413984586266      0.51706275448559  h
    4.98013494045120     -7.65585457939228      0.23429971796063  h
    5.07338920208686     -2.93570835792742      0.55829287903523  h
    6.69765970505470      2.31918205715234      0.93313425769745  h
    7.51958681188187      5.56283896960912      1.41064904236893  h
    9.90956606409239      4.63826711658930      0.04670969527204  h
   -0.64290781288239    -10.80626492785874     -1.55300952440330  h
   -4.56184057636948     -6.70491263866076     -2.39050466937842  h
    4.37132540460183    -11.93620300327846     -0.18531416538711  h
    6.19046502792443    -12.00446040333742     -0.01049984246510  o
    6.76307762239150    -11.80141186297303     -1.72620773257455  h
   -7.72000526683045     11.60478469820723     -1.34448327647015  h
   -7.31868441314779     13.32925819191356     -0.89214577075257  o
   -7.39295609198710     13.29839183786834      0.92617613371120  h

grd/quercetin/3h2o_3p
    0.05951266358120      5.71569076334435     -0.20175185398104  c
   -1.73495426473877      3.81206684460119     -0.72042858586539  c
   -4.26913761035728      4.49645605651084     -1.19390058760504  c
   -5.19437359219472      7.01577069371248     -1.19230693431660  c
   -3.26952266155110      8.88826698471648     -0.64173543481161  c
   -0.76765533106561      8.21828271779645     -0.17537369419283  c
   -1.08619083693968      1.14876072546969     -0.78783375354955  c
   -3.12417849043149     -0.30695254062498     -1.31619312472721  o
   -3.08065988636365     -2.81563983563222     -1.48995482626832  c
   -0.81427621649745     -4.12089767919829     -1.11957165429950  c
    1.45260654332558     -2.72394196294250     -0.54031447061331  c
    1.24805688837318     -0.02717870535991     -0.39277259357704  c
   -0.82320604364852     -6.80881275478353     -1.31888012697737  c
   -3.06811465776518     -8.06201711834967     -1.87807451804491  c
   -5.29234117269090     -6.66372902755928     -2.22879573168894  c
   -5.35052686048661     -4.04281889628608     -2.04856172633345  c
    1.30408742120252     -8.08710821402045     -0.97576445615639  o
   -7.42103109737403     -7.99925660854834     -2.76944776691199  o
    3.28754950644223      1.38985758320386      0.11845460315859  o
    3.52267465640263     -3.90487113939027     -0.18716202324052  o
   -7.46610225168312      7.62258406024700     -1.62412642431077  o
   -4.03495639267631     11.33087686337715     -0.60858339341023  o
   -9.92372433240615      3.45361223684645     -3.09144691312099  o
    7.46602943098036     -1.32615273924133      1.31262364824150  o
   -6.09322458703199    -13.13226941208936     -4.12353371285682  o
   -5.68338753139088      3.05588867227212     -1.59363686948535  h
   -8.82256833552581     -6.85175013928034     -2.95678389982520  h
   -3.11768862758103    -10.11644207532749     -2.03391532479399  h
   -7.06563323772969     -2.92377189901925     -2.31415034534157  h
    2.61749214063310     -6.77346762459381     -0.60630537542730  h
    0.59766153151351      9.72967772481650      0.22507024509360  h
    2.02393925042551      5.25232062458850      0.16583945249943  h
    4.82440616674747      0.37748439748740      0.41409704128036  h
    6.27849288475711     -2.62702373515773      0.68762064696013  h
    7.19758681113535     -1.37098915531938      3.11351623088923  h
   -9.20529194897117      5.04615227375184     -2.36735410681036  h
   -2.57979440598160     12.35213093916544     -0.22035529973942  h
   -6.89767979126354    -11.58121289381750     -3.57606757688407  h
   -5.00195189506403    -12.54294781041039     -5.45526604868785  h
   -9.05911987442635      3.42922109261544     -4.69256868302396  h

grd/quercetin/3h2o_4p
   -4.22782100703980      4.43892280195309     -1.28301478703907  c
   -1.67925140644301      3.65974099831916     -0.80573664527795  c
    0.09720986307116      5.62024141668651     -0.31069932152036  c
   -0.61319525319735      8.11705770238206     -0.28480077649842  c
   -3.16263336515426      8.95767821865073     -0.74166170691977  c
   -4.95414045826813      6.92189716414003     -1.26059779836447  c
   -1.06240008943517      1.04098148767871     -0.84655074776219  c
    1.28668014668205     -0.13989725805642     -0.38709128159419  c
    1.51398072790060     -2.80658095918737     -0.48248419614924  c
   -0.73429130345058     -4.24256231461270     -1.09228038036039  c
   -3.00329470556904     -2.97592424981145     -1.54133742808598  c
   -3.09547433588288     -0.45321014033000     -1.40591105274368  o
   -0.69388210589300     -6.92969167068728     -1.24104371047256  c
   -2.90451032257790     -8.23982660983348     -1.83640272212929  c
   -5.13181032548621     -6.88950768081381     -2.27731920503516  c
   -5.23118726631651     -4.26298299750601     -2.14258506702455  c
    1.44109277405689     -8.16407874462735     -0.82110257032369  o
   -7.23070240341857     -8.26543872233755     -2.86114774693453  o
    3.58610843133488     -3.99398799663367     -0.06171736630873  o
    3.29392339146818      1.32448436476439      0.14809685642700  o
   -3.84413768253783     11.21799525604078     -0.71001460540663  o
   -7.36917205714099      7.66890163602922     -1.70802975929158  o
    7.43884515564088     -1.35303638668163      1.49479874408488  o
   -0.00192031229907     14.21413737343991      0.90484887698758  o
   -5.81153562532315    -13.37756009037336     -4.18739066170423  o
   -5.65414725907423      2.99541563628857     -1.67703198204680  h
   -8.62930807286741     -7.13882916452169     -3.15066186680798  h
   -2.90905807001193    -10.29727098455975     -1.95216798354874  h
   -6.96798875109352     -3.20349208256191     -2.48661655796758  h
    2.72409693349957     -6.80217023919175     -0.44437126710934  h
    0.76008794427376      9.61580732345388      0.08497215943196  h
    2.05685047671562      5.11521823952578      0.04564644504981  h
    4.83879067718794      0.33799857090036      0.49246250976794  h
    6.25958187049992     -2.66538360734608      0.86204872459046  h
    7.10486478817137     -1.34600707461235      3.28509236947196  h
   -8.34856543791570      6.17000224490418     -2.02917628700846  h
   -1.43491865633053     13.30656939854794      0.12173454452585  h
   -0.09267250970303     13.57632127977286      2.60602426672730  h
   -6.61663895675915    -11.81517007400054     -3.67464926888767  h
   -4.60164491090775    -12.79669884935539     -5.41614123417916  h

grd/quercetin/3h2o_5
   -4.25053063850142      4.28179455968047     -1.33308251975496  c
   -1.71873420856896      3.59468090432701     -0.86433891371932  c
    0.04284175035512      5.54864238551515     -0.46965996185509  c
   -0.69949781504286      8.07407513704552     -0.53487782194712  c
   -3.20425060463573      8.71746257230980     -0.99537053118342  c
   -4.97736251622996      6.79502158789863     -1.39572681588906  c
   -1.06513894628855      0.90289344935048     -0.81331327885545  c
    1.23935619328952     -0.17154601183073     -0.35410857176505  c
    1.55976170339088     -2.96366427290179     -0.38585709773457  c
   -0.67888422501140     -4.42396257082418     -0.83399581700799  c
   -2.97713823992434     -3.14632900239174     -1.28907896903907  c
   -3.10164670257098     -0.58833111585109     -1.28920850972423  o
   -0.65053655895424     -7.23788063887299     -0.82435744842100  c
   -3.07287967333976     -8.41735758555319     -1.35102550677061  c
   -5.22597056344710     -7.03534807448259     -1.78641707612529  c
   -5.24786668261172     -4.37264012925933     -1.77082375756467  c
    1.26042844296347     -8.49890651262250     -0.40638253923837  o
   -7.43558883960793     -8.30956073015326     -2.25996803501899  o
    3.70932001782835     -3.83356872401050     -0.02030302367699  o
    3.25634939979790      1.26959429158073      0.12331944863554  o
   -3.96345008394149     11.17876579346509     -1.05821651682055  o
   -7.39372628760334      7.60071946214759     -1.83209398459590  o
    7.59286462294283     -1.21383065574160      1.27895859007854  o
    0.00370561734234     14.15530800089230      1.15676063147187  o
   -5.61952604266601    -12.11840991366260     -5.70718404337804  o
   -5.65131642244497      2.79926273738994     -1.64734121429952  h
   -8.70974942319963     -7.08687565723866     -2.69643031807061  h
   -3.13753187733411    -10.47882525871855     -1.36334642325183  h
   -6.96547817047768     -3.27825957409294     -2.10304995392856  h
    0.65275746236064      9.60336503948594     -0.22505785775339  h
    2.00712705828356      5.06390303979910     -0.11067384035375  h
    4.79941833860601      0.26489380610737      0.46629176262345  h
    6.42102420297120     -2.54514275926011      0.65049678555071  h
    7.42327110997435     -1.39189068141736      3.08367262764708  h
   -5.75956019837440     11.18344063273886     -1.39385426490060  h
   -8.46618877668871      6.15737703384303     -2.10341269947158  h
   -1.44158911782189     13.50522664153168      0.23715866818064  h
   -0.06131399121607     13.18913790633542      2.69733968523581  h
   -6.55435629451992    -11.05091994356109     -4.54903868713637  h
   -3.96500275825316    -11.36123534441079     -5.61482142227524  h

grd/quercetin/3h2o_7
   -4.21122428236839      4.37596970795732     -1.36404386303763  c
   -1.68645712487870      3.68065714167620     -0.86573903800614  c
    0.06122745715765      5.62189380872329     -0.36468296822339  c
   -0.68774932261067      8.14635360126474     -0.35528875238598  c
   -3.18443322679765      8.79787791354607     -0.84506245532908  c
   -4.94459774922703      6.88654381582854     -1.35242305299475  c
   -1.03901882688068      0.98530865505398     -0.89905650929606  c
    1.27000768708704     -0.09641945087166     -0.41374093562379  c
    1.54152264280294     -2.85417513693998     -0.53263853859807  c
   -0.63535674671388     -4.26278327142126     -1.14200981528321  c
   -2.97948470131426     -3.02935775666330     -1.61749408733404  c
   -3.06890039093064     -0.46705464450632     -1.48212968603083  o
   -0.60840881919270     -6.98800336769535     -1.29909117185874  c
   -2.77274229025233     -8.28936688709304     -1.88739088754519  c
   -5.15599575051024     -7.03138471541507     -2.37872758777609  c
   -5.15243555822304     -4.30544181668878     -2.20906616626562  c
    1.56618446148673     -8.20252760136133     -0.85748972862457  o
   -7.12477790927623     -8.22798508194442     -2.92677534756651  o
    3.67366317864255     -3.88446228267668     -0.09308122603138  o
    3.26983313863727      1.34548220972854      0.15814265450954  o
   -3.95058401539483     11.25488242979433     -0.83615511228537  o
   -7.34965511753422      7.70426630778810     -1.81071583396744  o
    7.45005900569727     -1.21477656746267      1.46228931656819  o
    0.02725272580029     14.18890002764751      1.42699126992198  o
   -6.14649887767666    -13.18749906624243     -3.64708598584829  o
   -5.59939505187110      2.90175132222704     -1.76074776012602  h
   -2.75274259023564    -10.35005852651876     -1.98498528060623  h
   -6.91116711579008     -3.29116316608999     -2.56385994251527  h
    2.83052639974759     -6.87524625717113     -0.48720474994427  h
    0.65189898292473      9.66819086437774      0.03513456185933  h
    2.01964545567515      5.13346947712284      0.01712220951442  h
    4.81414041785414      0.36015315301596      0.54816881643921  h
    6.30566038104175     -2.54466717616763      0.78671009162168  h
    7.20072427469992     -1.36029026601581      3.26059290999814  h
   -5.73778634435514     11.26754819831319     -1.21890399450517  h
   -8.41932370239469      6.27358996669296     -2.15495874455119  h
   -1.41312654803402     13.57059730841443      0.47868250740743  h
   -0.11485881830532     13.25572880676985      2.98271454094542  h
   -6.69869042929666    -11.44354426230246     -3.24804438001700  h
   -5.11038755036937    -12.88242713433817     -5.11068868496892  h

grd/quercetin/vac_0
    2.38500457599669      5.30913062172632     -0.08322405693967  c
   -0.16436896088312      4.54690726249925     -0.14048801664755  c
   -2.05757112831446      6.40584557247864     -0.21491083945561  c
   -1.40260223152427      8.95480518292326     -0.23132949833393  c
    1.11795459284038      9.68882978648119     -0.17463425923113  c
    3.03578838631384      7.84624509767723     -0.09959803531592  c
   -0.76885486384880      1.85049773811280     -0.12117177570809  c
   -3.11054261698235      0.74355042585805     -0.16755240227024  c
   -3.37927954341943     -1.98504418214450     -0.14070197560530  c
   -1.10264516920890     -3.43517103061808     -0.06380067860142  c
    1.23274301035885     -2.17835152685152     -0.01913306402476  c
    1.32551456790080      0.35887907733764     -0.04819514230702  o
   -1.15832329344089     -6.12819173678406     -0.03111026617711  c
    1.09985885638990     -7.46130733807510      0.04383160212377  c
    3.40273575915086     -6.14558282916277      0.08666638564678  c
    3.50417386270317     -3.50315661028242      0.05653597353147  c
   -3.35713022132733     -7.32090968509152     -0.07243124660965  o
    5.51242754046756     -7.55152150528013      0.15792195027486  o
   -5.55822953227904     -2.89892668177250     -0.18559419205745  o
   -5.30970397603050      1.99520456080565     -0.23946684239084  o
    3.90019382378698      3.91740243803402     -0.02474974985508  h
    6.97277116900619     -6.46453124749537      0.18176227821933  h
    1.09334224885015     -9.52030613404877      0.06954945723329  h
    5.29311947034322     -2.47721067973924      0.09075251244236  h
   -4.69758587988353     -6.01210936880294     -0.12375800504622  h
    5.47720366097067      8.55884291352214     -0.04448267182597  o
    1.94514048459236     12.11537586852559     -0.18517592059976  o
   -2.88351366306023     10.39689240791721     -0.28932455529175  h
   -4.03875923956210      5.86088594573800     -0.26009799825391  h
   -6.57120244485900      0.63784438874742     -0.25506853694985  h
    0.53750671694185     13.26683093603219     -0.23734578026624  h
    5.52028344770336     10.38545733860080     -0.06748985704069  h

grd/quercetin/vac_3p
    0.07353085203986      5.64314920107680     -0.29019919941139  c
   -1.63132840401854      3.68652468547619     -0.78041184445034  c
   -4.17543390122477      4.18432678521943     -1.29668266685728  c
   -5.05833586570128      6.72062352029280     -1.32675826505924  c
   -3.37393626487794      8.67938663674222     -0.84081395775959  c
   -0.83138519916834      8.11930790340985     -0.32896618986048  c
   -5.84007003154843      2.10262257719308     -1.78652710654293  c
   -4.77457132489623     -0.37934395640451     -1.71378383694619  c
   -2.23360729237977     -0.76983908005824     -1.19070366148196  c
   -0.77427203202116      1.31163053138021     -0.74569330028625  o
   -0.83338234210512     -3.11761673131023     -1.03520166917033  c
   -2.06535958932583     -5.44724709132122     -1.45527322517105  c
   -0.62599080843572     -7.65285181381598     -1.28290074933859  c
    1.93755684264441     -7.61647895588922     -0.71932866373172  c
    3.33712689149549     -5.27506305598326     -0.26128007341433  c
    1.76992459218075     -3.07567040572426     -0.46260380005628  c
    5.63801599269148     -5.26732595343607      0.24375137470052  o
    3.30357872263903     -9.78160069533953     -0.56047054924985  o
   -8.16706599878958      2.37247327777639     -2.27003268725683  o
   -6.45788974367520     -2.23511917456329     -2.19274711537261  o
   -7.47837973451911      7.16451029489179     -1.81948524545449  o
    0.71571028907188     10.10135276671815      0.12881227654406  o
    2.72805909303572     -1.28005775732476     -0.13678512456783  h
    2.38918155107931      9.46212879743545      0.44941147286629  h
   -4.01571306926271     10.63646846605378     -0.85529824732488  h
    2.04865826828375      5.19656799890237      0.10654692520908  h
   -8.26537752660909      5.46220115968997     -2.09598655622395  h
   -1.54387371640460     -9.48913293811470     -1.60239141940021  h
   -4.06763619087389     -5.53184598313444     -1.89915805292580  h
   -8.02014995414136     -1.28474877324701     -2.46853302126145  h
    2.16381288999274    -11.15912748244013     -0.89949876008302  h

grd/quercetin/vac_4p
    2.39963768681693      5.35792568460539     -0.08446805830319  c
   -0.12207399181833      4.57476480353585     -0.14122959332031  c
   -2.09599022355023      6.32610432136686     -0.21593955138584  c
   -1.54733770395231      8.95131992919547     -0.23514468444275  c
    0.96123634644801      9.75080295633359     -0.17851262149079  c
    2.90155199070424      7.94882299866106     -0.10402847884617  c
   -0.60998075015413      2.09001090210097     -0.12195449289033  o
   -2.99617341562001      1.07674441879146     -0.17069645607085  c
   -5.02481444590937      2.76462605054081     -0.24681279278211  c
   -4.65936607364833      5.41926807357699     -0.27237732558394  c
   -3.01129517676521     -1.61991417396984     -0.13467557345634  c
   -0.67499010804633     -2.99140834754916     -0.05592106511156  c
   -0.68224315013043     -5.57417193527303     -0.02026246080773  c
   -3.00996591544254     -7.05750228223765     -0.05932342829911  c
   -5.30276894195527     -5.63887029492152     -0.13769655609496  c
   -5.29455859281679     -3.02762527711673     -0.17404763667896  c
   -2.76442703461062     -9.42046130759713     -0.02009051974101  o
    1.38918574235198     -7.04314974647297      0.05321421526279  o
   -7.47778460805895      2.03669122110180     -0.30216574819897  o
   -6.55588224792823      6.89108328060609     -0.34217933547108  o
   -3.44409715383880     10.59163284813971     -0.30659480642894  o
    5.30414208391549      8.83045413052098     -0.05079627951916  o
    1.12212312139719     -1.98401980737329     -0.02415568375250  h
    6.43388672272658      7.40526995104748     -0.00292331313620  h
    1.41661485254944     11.75954744566061     -0.19174842853325  h
    3.90657423205247      3.94888687151568     -0.02637252480344  h
   -5.02686353027026      9.53276139539092     -0.33520638606928  h
   -7.08252449892892     -6.68828373292180     -0.16806970391451  h
   -7.08230992346645     -2.01035587017655     -0.23463327604560  h
   -8.35991741386666      3.66085827832527     -0.34687660777002  h
    0.56366905778343     -8.72921712829390      0.05531078948325  h

grd/quercetin/vac_5
    2.30530855971896      5.32342073348172     -0.08915659422122  c
   -0.22091282030583      4.63090629563821     -0.14533771907563  c
   -2.21608444575583      6.42292400047193     -0.21783331984237  c
   -1.61638725404110      9.16632090770936     -0.23437352978939  c
    1.05598475478590      9.76285735528541     -0.17449599939929  c
    2.89428079740157      7.92963380128958     -0.10573048019422  c
   -0.65788627009738      2.09875933838354     -0.12575928950134  o
   -3.03028799138926      1.09732024338728     -0.17476409136958  c
   -5.04015850267258      2.69224712205682     -0.24736583252000  c
   -4.73687714066336      5.48538179321801     -0.27232100210960  c
   -3.05680105733076     -1.66437929769270     -0.13838891124882  c
   -0.75994246579551     -3.00561988410263     -0.05667386643573  c
   -0.72285351315300     -5.62833442424377     -0.01809498628590  c
   -3.00651525312280     -6.97550567577135     -0.06091281302160  c
   -5.28634690711494     -5.67409385924949     -0.14230382094853  c
   -5.32987432681277     -3.04233353505967     -0.18132659986958  c
   -2.78178561363822     -9.55538719698991     -0.01695219221144  o
    1.49360466519178     -6.90837043384345      0.06074913039821  o
   -7.47871411129514      2.05958615503639     -0.30317709286440  o
   -6.79724651579793      6.62183087183515     -0.33888530222700  o
   -3.26283403427932     10.81657014548994     -0.29447118369364  o
    5.36930566450422      8.65043278040627     -0.05127042460325  o
    1.02835113322672     -1.98526889230458     -0.02177414307799  h
    6.37089825495064      7.13378038191636     -0.00760984158244  h
    1.58385846588446     11.75656957626927     -0.18466429533586  h
    3.76714432525083      3.86663413427205     -0.03346650522164  h
   -7.06353904229038     -6.73590715327987     -0.17567038382851  h
   -7.12028102976296     -2.03039828066482     -0.24471358099282  h
   -8.19605274686090      3.83639930254981     -0.34294879250865  h
   -4.44013734800988    -10.29743836932515     -0.05006610857235  h
    1.06945984296145     -8.68395638760447      0.07584241179999  h

grd/quercetin/vac_7
    2.38843034060006      5.34320969185787     -0.07998865042732  c
   -0.07879502495895      4.57791988771703     -0.13712991115100  c
   -2.13038916450563      6.33250599418679     -0.21733622069213  c
   -1.54040715301531      8.98951046091130     -0.23822128352768  c
    0.92288261423161      9.77734567088489     -0.18127283160011  c
    3.04868400161341      8.01862332572642     -0.09830172289898  c
   -0.59618400259351      2.04752610470426     -0.11687148873295  o
   -2.98718117413652      1.09728603169079     -0.16786017232718  c
   -4.99465305353212      2.70969664830978     -0.24363933665095  c
   -4.62247157873855      5.45060210450349     -0.27253564539456  c
   -3.05584751347985     -1.66704877186669     -0.13279253026267  c
   -0.77137441143264     -3.02989572886374     -0.05913399373013  c
   -0.76009679963136     -5.65255807514445     -0.02472894539199  c
   -3.05859179589601     -6.97667758123987     -0.06327841423146  c
   -5.32568953414050     -5.65336308751399     -0.13587298223085  c
   -5.34285514847367     -3.02117880326325     -0.17068703080980  c
   -2.85946471454553     -9.55597783555603     -0.02453980105569  o
    1.44161311047270     -6.95236006850835      0.04574594139318  o
   -7.45140094092578      2.07158956913732     -0.30043655236802  o
   -6.62681906825408      6.76936299128388     -0.34558677201751  o
   -3.47827801565326     10.62998122464435     -0.31432212252768  o
    5.27089332249114      8.75453816633089     -0.04660201449171  o
    1.02628300394236     -2.02585284589923     -0.02838986084179  h
    1.35745066631736     11.79464164233223     -0.19727581330298  h
    3.91872783247592      3.96270305086356     -0.01952398901058  h
   -5.03952922433484      9.60635575421462     -0.34266346626849  h
   -7.11311041582908     -6.69748949206554     -0.16601003286669  h
   -7.12685191325731     -1.99939983668023     -0.22761519494980  h
   -8.22915456775508      3.77793698167764     -0.34567461318820  h
   -4.52370279642300    -10.28507931256634     -0.05520804602662  h
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