Geometries as obtained from SVP/PBE0 (m4 grid) excited-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.


exc/apigenin/3h2o_0
   -0.35412609818534     -3.46616482895625     -0.56239334467475  c
   -2.45378274596426     -1.98476819989641     -1.36098854307362  c
   -4.71396287381596     -3.30318046590671     -1.97284234621294  c
   -4.85283078445859     -5.90818468241436     -1.79115043459400  c
   -2.75597112611715     -7.31245535726181     -0.99636836173456  c
   -0.50126735330367     -6.06657638936175     -0.38370702700457  c
   -2.30479411011548      0.68597033954514     -1.53941709738066  c
   -4.26713459677766      2.36831260414464     -2.27018774823294  c
   -3.84973207610605      4.90755077445684     -2.37646079340684  c
   -1.33021709656318      5.86089235514881     -1.71226282524752  c
    0.46099762532070      4.15713955824553     -1.01243945114293  c
    0.03319742471419      1.68262300925125     -0.91441956755888  o
   -0.72510518101934      8.52711236357994     -1.77199418005901  c
    1.80736459368974      9.26279097564011     -1.07239840818600  c
    3.61166708033685      7.44140247836119     -0.36786770271607  c
    2.99201037502431      4.90781885196284     -0.32010064669050  c
   -2.34205047782138     10.12857520201585     -2.40768998679678  o
    5.93704308295233      8.30655446090883      0.24096564669601  o
   -5.60769371840030      6.56684908357742     -3.04714089805699  o
   -2.80804045648374     -9.87771854310768     -0.79567502668857  o
  -10.04722558538539      3.35829835928785     -3.77167611424340  o
    2.21136551182581    -11.59041361951788      0.63265064388281  o
    5.70565099371742     13.83688215012388     -0.40007413179372  o
    1.41139355316903     -2.52556650743335     -0.07230045332815  h
   -6.13792942564439      1.65518251437958     -2.75864405545994  h
    7.01778517629391      6.93154509869307      0.75013211742678  h
    2.32814308079579     11.26332441445309     -1.07323168136817  h
    4.33583743813725      3.43977530818378      0.21862702832907  h
   -4.80026880494632      8.27376172493865     -2.97161362715616  h
    1.10310525879658     -7.20782150079673      0.24018941670556  h
   -6.61730805759347     -6.87181904449497     -2.27905739592928  h
   -6.37991332667665     -2.26876774074777     -2.60952108185129  h
   -4.46983391808985    -10.49798152217438     -1.20251648517618  h
   -8.86914097507235      4.74597946905217     -3.96156928078508  h
  -10.59979223107298      3.54656608236103     -2.04718633849163  h
    6.32069940791281     12.18574791917580      0.08205749288375  h
    6.27085406195846     14.01025430633016     -2.12181832901632  h
    0.40295993252653    -11.41335783203290      0.41590183058768  h
    2.81243971908254    -11.59495906288513     -1.08528040964397  h

exc/apigenin/3h2o_4p
   -0.37052921801683     -3.55540152867521     -0.77318604212080  c
   -2.49727621896153     -1.99941377088552     -1.45663431093932  c
   -4.79818792944020     -3.02535784984419     -2.00435692276008  c
   -5.12260349091367     -5.73470360832917     -1.91187330847249  c
   -2.96868608126671     -7.27235316977607     -1.22067272324921  c
   -0.64617051816424     -6.15813571792319     -0.66593168320203  c
   -2.00975941452532      0.46247342287919     -1.49365562208447  o
   -3.92081587467580      2.22081441150814     -2.11052857070548  c
   -6.36270220146327      1.23236122457268     -2.71125551739552  c
   -6.87201191669890     -1.28052362520013     -2.68555821558371  c
   -3.13949622805996      4.76083854225126     -2.05896609747538  c
   -0.60014948955607      5.46809079635785     -1.45697132980637  c
    0.17323465822165      7.94638123213183     -1.41015521776235  c
   -1.51320710074699     10.02135535643790     -1.96246867825167  c
   -4.06952436631644      9.27381504128066     -2.56657683461471  c
   -4.83504851855672      6.79575673456326     -2.60887477749848  c
   -0.83088886566693     12.30551555119317     -1.92194654379356  o
   -9.15839663735406     -2.27404412930518     -3.25167488455303  o
   -7.20870859845142     -6.74557688889132     -2.41125553871333  o
    1.30097185201869     -7.71056053191321     -0.01770901431463  o
    3.88678371494794     12.73052207286774     -0.11406916915352  o
  -11.98352627440336      1.69381780018446     -5.53290035429617  o
   -0.67437495267250    -12.78376063879540      0.69477832828139  o
    0.75999069923278      3.97626202097538     -1.02860730162602  h
   -7.87272335615551      2.54184801174641     -3.21513923066900  h
    2.80044968832629     -6.72634499297072      0.29062575781114  h
   -3.18360830555361     -9.32227053446771     -1.14732566609400  h
    1.41612297863252     -2.61230432400679     -0.35406936457633  h
   -8.98535146234170     -4.12453623324729     -3.08314002816682  h
    2.12404785675181      8.45558460658982     -0.95467938836472  h
   -5.40372080812479     10.79448761387372     -2.99158952401592  h
   -6.80516664353860      6.37233106927531     -3.06837515269851  h
  -11.38117478783220      0.18796017979572     -4.67361560427456  h
  -10.70546080918059      1.93345266027505     -6.80579329825460  h
    0.35771279945735    -11.30057369049153      0.40791892003964  h
   -1.65031562768836    -12.30629670214775      2.15466609276899  h
    2.21614411831726     12.72015174204653     -0.97529258910518  h
    3.38008440951140     12.29405992895295      1.57775319197748  h

exc/apigenin/3h2o_7
   -0.42079700146880     -3.56275295248356     -0.79227920724602  c
   -2.47410958624647     -2.02332177323425     -1.45727396340360  c
   -4.85466155049373     -2.97906476634493     -1.97726111898974  c
   -5.20412544768537     -5.71969583926537     -1.82558923255634  c
   -3.12094457569935     -7.26466431099649     -1.15137039748529  c
   -0.63199867968538     -6.25676289168566     -0.59551296611502  c
   -2.05238605811647      0.50523044733649     -1.58041454011558  o
   -3.93947941755719      2.17621263595126     -2.20716073672475  c
   -6.36328043268525      1.27163593060057     -2.76218220336893  c
   -6.83704023058209     -1.31382220095671     -2.64490799161087  c
   -3.15308612965289      4.75826736891823     -2.21778927849275  c
   -0.60830000590928      5.45178310200319     -1.66741418044785  c
    0.16622804333522      7.94775665724059     -1.67228070620860  c
   -1.56108225960944      9.87824660409212     -2.22653602748476  c
   -4.07513692098194      9.25788446034783     -2.77253762161873  c
   -4.86231123183609      6.76304733596191     -2.76954133447344  c
   -0.71119890957819     12.33238941308536     -2.21061448347683  o
   -9.11440476617900     -2.25526298054991     -3.15511782916265  o
   -7.37349322505405     -6.62179682001916     -2.30526364814170  o
    1.18724654073379     -7.65348964534083      0.00828207076699  o
    3.91553907707571     12.55243670896873      0.59930668133348  o
  -12.01321925754117      1.74147639109175     -5.33964536256795  o
   -0.38918480934963    -12.45051023759972      0.47398760132233  o
    0.75187546184028      3.96637119386454     -1.23455095443217  h
   -7.88990852294036      2.54847685217401     -3.28293686385801  h
   -3.38123991205927     -9.31080191086358     -1.05052359009160  h
    1.40659925595634     -2.68927300927694     -0.40769204233849  h
   -8.92373237510805     -4.14481463458494     -2.93266991418034  h
    2.11720672904773      8.46950322068448     -1.24138410201284  h
   -5.43633320652285     10.75825003203210     -3.20311948036092  h
   -6.83839886227223      6.34902600444127     -3.18846610382768  h
   -2.11265725979696     13.44771773776910     -2.52187410200832  h
  -11.44767950659195      0.25329979317674     -4.42585375857057  h
  -10.86791260233651      1.75177259358439     -6.75424029546837  h
    0.39897596795307    -10.77403618009061      0.17459196269188  h
   -1.14442593471013    -12.18152040426946      2.10702174175252  h
    2.45136679707111     12.79001272831616     -0.47817617029448  h
    3.21846772097788     11.58643245847118      1.97474165179814  h

exc/apigenin/vac_0
    2.50635659164032      5.41696619835275      0.33149316105290  c
    0.05053419646114      4.52859789329633     -0.40618082369251  c
   -1.84869707937656      6.10925445673300     -1.05481196632737  c
   -1.41128534284330      8.79698121046819     -1.00963087225590  c
    1.05456816557038      9.66641181993621     -0.26773261596926  c
    2.96570702999324      7.97462358483798      0.38773573545244  c
   -0.18024370980560      2.02050546528505     -0.39209896922388  o
   -2.44248874513796      0.88589186941067     -1.05917525142362  c
   -4.49655221726078      2.44606058410301     -1.75712463731417  c
   -4.27482775244321      4.99936696838890     -1.77629620502612  c
   -2.39849371092771     -1.77795546980651     -0.94994725583750  c
   -0.20143644377021     -3.12406965739959     -0.21350546230742  c
   -0.16537020588376     -5.71958536096059     -0.10822268456248  c
   -2.31080960120283     -7.11213300648109     -0.72973662635363  c
   -4.49893448538358     -5.83945406041758     -1.46086301856162  c
   -4.54997229534552     -3.24241279527251     -1.57092317414471  c
    1.48989200753753     -2.08857815896846      0.27864780812397  h
   -2.16850878175215     -9.67071111615327     -0.59279885107979  o
   -6.27433092916859      1.59429723397364     -2.28434079992582  h
   -6.15507357099508      6.51897344149491     -2.41808515930804  o
   -3.10567129617259     10.33450878512614     -1.59214837596709  o
    5.21312019029280      8.97489780941623      1.05645005655341  o
    6.38792640873358      7.65122651294774      1.46952000362357  h
    1.39340349957844     11.68293374312766     -0.23042235699291  h
    3.93225990667301      4.03416411646632      0.82466760623932  h
   -5.50484380442298      8.26702384179230     -2.27415055952396  h
    1.52942584833144     -6.71905585277534      0.45895149570471  h
   -6.18444021788820     -6.90510241547725     -1.94972063578723  h
   -6.28662923798111     -2.32925360043642     -2.14804697177045  h
   -3.76910199383266    -10.38463491664038     -1.06857612375566  h

exc/apigenin/vac_4p
    2.51303619706501      5.48113001630561      0.33552197945104      c
    0.11329325337348      4.59516384269805     -0.38543817498140      c
   -1.67126513127281      6.46120004462815     -1.01201457201591      c
   -1.11625416608456      9.03342579256137     -0.93062311201465      c
    1.29482116956563      9.88741926704848     -0.20553557947190      c
    3.10637816368683      8.04000959787719      0.42915380980012      c
   -0.50962470269490      1.91865002664841     -0.48532126889206      c
   -2.95666810696214      1.47431001894244     -1.23396914011486      o
   -3.87199227837803     -0.91450867757030     -1.43780773476650      c
   -2.33806631459845     -2.99668599203656     -0.88671271299176      c
    0.22497115554544     -2.59306346442675     -0.09957360168747      c
    1.07423861923495     -0.09220238825721      0.07941810255268      c
   -3.29470783195987     -5.53766775255965     -1.09841603907420      c
   -5.84625704536393     -5.80963972672690     -1.88653949279570      c
   -7.31179283906311     -3.69775709768542     -2.41665694695943      c
   -6.36724589510421     -1.21827504409501     -2.20649075232330      c
   -1.83052208710303     -7.39703618001889     -0.57745251004128      o
   -9.74447403335558     -4.07982828186077     -3.16370906681566      o
    1.63874843434834     -4.56675964234928      0.41020573637872      o
    1.84397138344700     12.30764218926403     -0.12075964994163      o
   -3.56436729927939      5.87769280273502     -1.58471207350357      h
    3.01416587118799      0.25919131873756      0.67275235622229      h
  -10.49314763557154     -2.44867382657629     -3.45406893136638      h
   -6.65137428316853     -7.69801633576282     -2.07357428979821      h
   -7.53123972935332      0.43432044152664     -2.62611647089628      h
    0.36395266948842     -6.12497643225951      0.06552269096873      h
   -2.55106280279807     10.42865929269623     -1.43091564173781      h
    4.99112852012719      8.65555040501777      0.99778448323853      h
    3.99637239859190      4.14025303409076      0.84978551688992      h

exc/apigenin/vac_7
    2.54719182058257      5.45065585881592      0.34414176467176  c
    0.11257779635959      4.56107447585392     -0.38450627752536  c
   -1.71086952848669      6.44079715555431     -1.02011942523157  c
   -1.14617104130035      8.99022950167399     -0.93403566497024  c
    1.26707539336718      9.81922449844294     -0.21013053106841  c
    3.09538043027766      8.00851982294966      0.42476286782983  c
   -0.49372045379627      1.92776701822757     -0.48098317886057  c
   -2.93221960083884      1.44548612001114     -1.22530191020075  o
   -3.83898861528214     -0.95820899541146     -1.42592233603893  c
   -2.27115905223848     -2.99147858750233     -0.86504784057047  c
    0.24460330001239     -2.56741045578638     -0.09326252708712  c
    1.12053779643510     -0.07815534176345      0.09351598353165  c
   -3.35448387282988     -5.53421190699597     -1.11584968498618  c
   -5.89515405240841     -5.80315304189352     -1.90180783960082  c
   -7.55049844033650     -3.68078144194190     -2.49425673659488  c
   -6.34575422918208     -1.24346976720861     -2.20052978966143  c
   -1.95864456249271     -7.42372489485749     -0.61343476035767  o
   -9.77216707639384     -3.96990780328332     -3.18086258892369  o
    1.74591091009698     -4.49887505244732      0.44353073059706  o
    1.74199658845532     12.35708508187625     -0.15188177543296  o
   -3.59569127621270      5.83176339813633     -1.58700474283634  h
    3.05839470646252      0.26634045212297      0.68652771061567  h
   -6.64832405092126     -7.71776395494091     -2.07100788105757  h
   -7.46235957778988      0.44263572867380     -2.60798966373204  h
    0.67033232732906     -6.02944369004421      0.16031221700320  h
   -2.56915207746064     10.40294229249838     -1.42819196170979  h
    4.98923754318724      8.62791273494604      0.99417179194768  h
    4.02710373687880      4.10771720085844      0.85363812089366  h
    3.46547207100081     12.58749143180788      0.37771485447691  h

exc/fisetin/3h2o_0
   -6.85685675977564     -1.80444646869508     -0.05637582697490  c
   -4.18690684099053     -1.66448729304821     -0.27664821562535  c
   -2.81844257946327     -3.97378618501335     -0.37081848827794  c
   -4.03568269767509     -6.29038207073129     -0.26053317940221  c
   -6.65903879621435     -6.38960699239586     -0.04796565041941  c
   -8.05214824624700     -4.11962883153401      0.05568304730518  c
   -2.84818881866203      0.69207106197727     -0.39638181243261  c
   -0.28490399254672      0.39172848324238     -0.52256933113850  o
    1.34067945181231      2.34655816423675     -0.62703442522880  c
    0.47902194188605      4.87671292454379     -0.61959102101314  c
   -2.15944741068338      5.32420188132360     -0.49923562925269  c
   -3.87769895804926      3.18036993957688     -0.39399712190479  c
    2.31109343398718      6.82591655314627     -0.73082363101278  c
    4.87302315612056      6.27778378067688     -0.84714462838317  c
    5.66118334689449      3.75431379634034     -0.85340698490614  c
    3.89747173499083      1.77083252365974     -0.74320258755049  c
    1.65237272913060      8.77820491507108     -0.71404411332126  h
    8.17354947571718      3.28743976613802     -0.97436062244628  o
   -6.26311439063508      3.54567870320903     -0.30481147427283  o
   -2.93675045717075      7.67996398003770     -0.50339514096779  o
   -7.88612081018987     -8.62423526571677      0.06718606260253  o
  -10.58996239594811     -4.44076955775583      0.27327322856567  o
   10.76215274868546      8.17341598649833     -1.48446124683851  o
   -7.80824528683351      8.24478506518328     -0.37104854159980  o
   -3.97933341744872    -12.47534726489357     -0.50208826161815  o
   -0.76719789853180     -3.92022946585460     -0.53250288149369  h
    8.48882308470388      1.49541148482871     -0.89763624027292  h
    6.31728961514214      7.75138995429621     -0.92026726439956  h
    4.48239379294428     -0.20898817716723     -0.74475338127833  h
   -3.00512420356158     -8.07973656690187     -0.32393434401973  h
   -7.94369889406429     -0.05540671922192      0.02430367797744  h
   -4.82393911235605      7.92185032272332     -0.42267712856636  h
   -5.51846219848418    -11.60700419959141     -0.03083459607322  h
   -4.06239321455137    -12.47004932363309     -2.32039678235122  h
   -7.76534032339146      6.38581881768388     -0.25145822541610  h
   -8.41335516487135      8.58121581166656     -2.05613433846167  h
  -11.41908665583604     -2.82443314307132      0.39211730934826  h
   -9.67372770761997     -8.27590201920993      0.25523210066328  h
   10.36471212224353      6.42721249815962     -1.11785679345597  h
   10.54684347785205      8.26245085766220     -3.28965908641303  h

exc/fisetin/3h2o_4p
   -6.86392516795228     -1.87760922548085      0.22149637697526  c
   -4.23676940406190     -1.71785879693309     -0.05093379802116  c
   -2.70847554097138     -3.89989938208653     -0.20008416582655  c
   -3.92160482223249     -6.30364343928041     -0.06513149439726  c
   -6.52519970144496     -6.47467364485282      0.20051516634072  c
   -7.98521694843428     -4.26998258712821      0.34435265548962  c
   -0.06773916600951     -3.56844911462461     -0.47971810569161  c
    1.02752828675173     -1.05305111204519     -0.59537122533613  c
   -0.67841418599034      1.01674780036581     -0.43127491641789  c
   -3.21827903243262      0.58147714016008     -0.17160926844675  o
   -0.09402109531420      3.68081210452905     -0.52506175029937  c
    2.41780186581148      4.56141749085081     -0.73356002562144  c
    2.96661168839936      7.12037713180510     -0.82921132554518  c
    1.00929107298453      9.06924464709117     -0.73112169991188  c
   -1.51425541572854      8.08891296584840     -0.50871236989535  c
   -2.04054883088029      5.53819033232265     -0.41073163725130  c
    1.55912963017917     11.37249072244396     -0.83726797591414  o
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  -10.54481481822835     -4.53349658126409      0.60704059670313  o
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   -2.74312367372351     14.14226504837448     -1.18706127279455  o
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   -2.75132555037150     -7.99538393115615     -0.17342984513883  h
   -3.99847706142147      4.91083856108174     -0.23936607238912  h
  -11.31502013861603     -2.88604532064874      0.65060463170704  h
   -7.49526069990061     -8.29406091785559      0.30080166115354  h
   -7.96600870090858     -0.13492928396093      0.33293093850684  h
   -3.01569850338062      9.50559499792642     -0.41543711913593  h
    3.93224740480414      3.15818219713708     -0.81898304713286  h
    3.18639389901999     -5.29353092913956     -0.89184285773428  h
   -1.09674405774888     13.31391130370661     -0.86997395459061  h
   -3.06436318978290     13.60192815194313     -2.89429021961639  h
    5.32188097192015     -2.92242019360435     -1.15073558961917  h
    6.17036971131785     -4.68015937030072     -3.31380529402215  h
    6.45048230250915      6.49547178511989     -1.05326993951221  h
  -11.81483216907766     -7.89351329808136     -0.12669298525166  h
  -11.04879954757176     -9.43151714196296     -2.38047581003130  h

exc/fisetin/3h2o_7
   -6.82675782218630     -1.92070604085040      0.10389772308710  c
   -4.20868998928369     -1.76474369150974     -0.12714898509444  c
   -2.67557405836371     -3.92255941019493     -0.29654621542378  c
   -3.91324646840017     -6.30701949770655     -0.21732263709572  c
   -6.49312443388299     -6.54692105587716      0.00508321456008  c
   -8.10416433854068     -4.34611989407907      0.17346138035190  c
   -0.00083189149077     -3.58355102245429     -0.54304632959514  c
    1.05011681611706     -1.09698875991566     -0.60961352921396  c
   -0.69143531202259      1.00176011519525     -0.40793277795010  c
   -3.20632612043388      0.56291349312789     -0.18450185278356  o
   -0.07480953359593      3.64523182024191     -0.42793667442515  c
    2.45655849160142      4.53268542261241     -0.60348128834116  c
    2.97345120783606      7.08915907430017     -0.61840458045889  c
    1.03217669775448      8.88971323792837     -0.45949150436579  c
   -1.46295048613796      8.06407824742463     -0.28561767772273  c
   -2.01475086594465      5.49903531539603     -0.26717251807314  c
    1.61913439452281     11.40547954428135     -0.48175175936533  o
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  -10.46491482531757     -4.44760710897905      0.36438782723503  o
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   -2.91122756605663     14.05195613706896     -1.78195618022700  o
  -12.04181558661979     -9.33962915781877     -0.21778702273336  o
   -2.71540392684760     -7.98466743742410     -0.33979546364733  h
   -3.97696163411260      4.88967483385383     -0.12783567697401  h
   -7.42820549331720     -8.38535248307782      0.07431228139506  h
   -7.96237648696570     -0.20425301595255      0.23107109004698  h
   -2.95267190549003      9.49022815745532     -0.17413983454783  h
    3.96360001512632      3.12689972075338     -0.72758094871657  h
    3.23126045343664     -5.30625907606382     -0.94896936090325  h
   -1.25718241220609     13.51068446420094     -1.20450990517333  h
   -3.17157914360980     12.97807169919560     -3.22764264185666  h
    5.40262294315951     -2.86665912160579     -1.27700093408112  h
    6.11777552998479     -4.56987393020443     -3.51004695596968  h
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    3.43609009564807     11.52435652636103     -0.63685974475610  h
  -11.65432816012215     -7.56720371590094      0.20576348830588  h
  -11.61596145226534     -9.36951321231517     -1.98617673246276  h

exc/fisetin/vac_0
   -4.02771173199774      5.58828610164386     -1.71426457760295  c
   -1.60866083694123      4.90340606893513     -0.93640596862787  c
    0.20288381796972      6.87136865731510     -0.44508706617961  c
   -0.43764359701447      9.38955947048211     -0.73785593525596  c
   -2.87575897381338     10.08313961096494     -1.52184777268281  c
   -4.66514098205601      8.16488668465737     -2.00762630455432  c
   -0.90435436842522      2.25682346138863     -0.62035431548037  c
    1.46190685290276      1.38122892114784      0.14817302553356  c
    1.77932277169875     -1.34690530368099      0.34565565914076  c
   -0.20103519906501     -3.01554281759601     -0.21026252256952  c
   -2.53061663772847     -1.91372326475989     -0.97541420449964  c
   -2.82765653181843      0.61459618976774     -1.15953226482654  o
   -0.04445886078317     -5.68342651280833     -0.06491706849007  c
   -2.11694837491429     -7.18242137686001     -0.65568683312310  c
   -4.40724937123601     -6.04824629914567     -1.41025816603412  c
   -4.62413398312764     -3.42221058680742     -1.57269017642877  c
   -6.34952967293030     -7.60020620383800     -1.95964239193337  o
    4.05288463974803     -2.03768099077834      1.07796510635582  o
    3.40736491053694      2.68992583056131      0.70653401483574  o
    1.15132593663627     11.35299929476782     -0.31667004882826  o
   -3.51164594240404     12.51256596933638     -1.80965551092614  o
    1.74070626726580     -6.53045908634088      0.52120769678466  h
   -5.43314686089760      4.13509272519542     -2.09809827590754  h
   -7.79542384719339     -6.60720847569663     -2.44528135199159  h
   -2.02763889157685     -9.23901178138863     -0.55254948359855  h
   -6.38500837424777     -2.51523747314140     -2.15368169959755  h
   -6.55352370280449      8.73185752410504     -2.61546427525014  h
    2.09025379040756      6.28206447781909      0.16397904384574  h
   -2.04113874976939     13.52349744832917     -1.38957236016643  h
    2.78293179500454     10.74146888286575      0.21416036881876  h
    4.88935727538907     -0.36237835313796      1.27789762442518  h

exc/fisetin/vac_4p
   -3.97687234455368      5.54505342387975     -1.69739841823829  c
   -1.53247398433472      4.90026893545910     -0.91294788586338  c
    0.30137984640747      6.78524266987832     -0.41075848569942  c
   -0.39600674352365      9.36811132041310     -0.72267935070335  c
   -2.82621158078228     10.00191126374088     -1.50222778035135  c
   -4.60848253754218      8.10681468803754     -1.98744306257150  c
   -1.00425378249487      2.44258566282814     -0.65850797794140  o
    1.29732021190870      1.49066126711313      0.09299405331469  c
    3.25614270299414      3.23663744850353      0.63790236583238  c
    2.68222409252073      5.89559558591615      0.36272967265821  c
    1.38383710998110     -1.20789769319542      0.22020202862056  c
   -0.75162918096019     -2.73115167634226     -0.38877985495822  c
   -0.64991795588885     -5.32839902019628     -0.25931377792755  c
    1.58420270831117     -6.71809683985196      0.49011456731566  c
    3.74533455091369     -5.07410472920149      1.10221443942206  c
    3.62842985093023     -2.47511242532058      0.96770851912029  c
    5.87985775305529     -6.28816007079648      1.81360308010419  o
    1.71843610510719     -9.05331637187250      0.62027782469331  o
    5.51088047482980      2.77242910747625      1.35612613546492  o
    4.62618877504554      7.36793813713417      0.91377890167136  o
   -6.95945788689002      8.81885415598841     -2.74448027533332  o
    1.01231320693328     10.82328123368670     -0.33811456496479  h
   -2.49714104345419     -1.79281347645867     -0.96829877846640  h
   -7.94872810147228      7.31327786559288     -2.99588190933402  h
   -3.39592313298115     11.97004537826834     -1.75176527088357  h
   -5.33796377449867      4.03585910936660     -2.06576061811082  h
   -2.30239477642548     -6.47809465210528     -0.73166437371753  h
    5.27936044377300     -1.31879688347676      1.43859690926398  h
    7.13058357387521     -5.00800633649916      2.15625156323785  h
    5.88986063889894      6.01125493326573      1.35621209816144  h

exc/fisetin/vac_7
   -3.96313965597703      5.52723621227346     -1.69214886153533  c
   -1.54478037054044      4.90021850587061     -0.91755423687724  c
    0.30591806028722      6.77298830804650     -0.40975357307152  c
   -0.42949626179365      9.33917510098783     -0.73125127384748  c
   -2.81943931535550     10.02630335850543     -1.49905455166065  c
   -4.75506660344850      8.15245732747273     -2.03287758777984  c
   -1.02047444879111      2.41786645567654     -0.66428936780437  o
    1.26521809874475      1.49997941111759      0.08112392038427  c
    3.25225665740232      3.25302636193617      0.63454015769505  c
    2.70314414644343      5.89886803851222      0.36730574563791  c
    1.38735834699783     -1.20119536438100      0.22012160734024  c
   -0.73333834259193     -2.72848694087335     -0.38483545502023  c
   -0.60642681482448     -5.34796513760481     -0.24621803512648  c
    1.61338853469702     -6.56003994222187      0.49339855747747  c
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    5.83538334023247     -6.38992988588799      1.80627314957629  o
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    4.64510120513255      7.43503295245006      0.91487194161715  o
   -6.93207036511640      8.68126741155087     -2.72810960809082  o
    0.99837366557164     10.78113797669391     -0.33951797620806  h
   -2.48741037680245     -1.81762178989059     -0.96730635768719  h
   -3.34877885953278     12.00796453308171     -1.73529367647139  h
   -5.34459017779447      4.04183750068922     -2.06795755490411  h
   -2.24705873367447     -6.51200150867683     -0.71500636572388  h
    5.28404613805955     -1.29640573768290      1.44045076261462  h
    3.47316536580826     -9.48860445481705      1.18523377634589  h
    7.16013600011003     -5.19911698902904      2.17600454759901  h
    5.94982018732727      6.18101589140349      1.36601453123991  h

exc/kaempferol/3h2o_0
   -1.78390544486848      5.86554472353120     -0.43835891738250  c
    0.15445362333857      4.00116067037483     -0.45130833297158  c
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    3.22956116281449      7.43121738828758     -0.22779206087298  c
    1.27960851571692      9.22151448599923     -0.22444350111416  c
   -1.23866633728470      8.41831985279013     -0.33021853064088  c
   -0.51433932315206      1.37704640022634     -0.56489267857919  c
    1.14407160050678     -0.76073120095639     -0.66873827241117  c
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   -2.62210523427580     -3.52540901509521     -0.73473348892558  c
   -4.12900668235198     -1.32719051313373     -0.64306948361883  c
   -3.06589026895104      0.98780640193425     -0.57307945852842  o
   -3.90623031434850     -5.90913805281192     -0.80112832633765  c
   -6.54781237543524     -6.02181916252700     -0.78220744278008  c
   -7.94098022765361     -3.79943531230030     -0.69402125175572  c
   -6.74477516103373     -1.42024856091173     -0.62433521747919  c
   -2.63001445425376     -8.06236428867100     -0.88112880231401  o
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   -3.12032938139560     14.34873958103346     -0.48950508433798  o
   -3.75309692702010      5.26797515696983     -0.51529179572715  h
  -11.24776445952830     -2.33938953166050     -0.55665234645736  h
   -7.51909250788303     -7.84198532828966     -0.81255368910851  h
   -7.81585911756552      0.34209885989485     -0.55379973950712  h
   -0.81908071664083     -7.66392874304329     -0.87665322270457  h
   -2.72442287841629      9.85349219403419     -0.31296783499266  h
    5.20127927447205      8.05277374742976     -0.13689920891044  h
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    3.35057450198306     -5.11746117310204     -0.87093988962204  h
   -1.38814481742229     13.89875212854332     -0.11183638056934  h
   -3.15293497210009     14.30528372521266     -2.30884310101906  h
    5.65410190656035     -2.79125440868937     -0.71625745065661  h
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    3.52323714162802     12.05147626873129      0.00541522925170  h
  -11.79244952646033     -7.61270021147361     -0.81159421845221  h
  -11.69467188432580     -9.40365273956164     -1.16063374570726  o
  -11.52839309800488     -9.45433516784511     -2.97246989192190  h

exc/kaempferol/3h2o_4p
   -2.17291384048877      5.48873434978831      0.12538774743941  c
   -0.19368675632071      3.76661806947953     -0.02188106351167  c
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   -1.61343955108363      8.07599451686768      0.15699464415941  c
   -0.80398791376719      1.30981742732134     -0.03959901045524  o
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    4.25583018654560      2.66458202732529     -0.28622807248316  c
   -0.18093838184687     -3.06209365662016     -0.10133324211747  c
   -2.87000764646839     -3.30869897137578      0.11035082431931  c
   -4.04258010625745     -5.62083108311978      0.19947146466662  c
   -2.64170856583044     -7.96732379752184      0.08562399200679  c
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    1.23619472594965     -5.36113802031341     -0.22797191346882  c
   -3.67710609210272    -10.10229165261569      0.17781184932528  o
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   -3.48957932940892      9.83932437473389      0.30272848069917  o
   -1.29665539659347     14.58951022117565      1.86268508828538  o
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   -8.67048190408240     -9.62461591595318      1.19308121455157  o
   -4.00979627135055     -1.59145687386606      0.20088187656743  h
   -5.09940180125517      8.99628506773440      0.39491697138534  h
    1.26219585519971     10.96866454119768      0.07376916103658  h
   -4.10972939685337      4.77937844909507      0.21136477098355  h
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   -6.09698197746862     -5.78849816851244      0.35463792410792  h
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    7.98593957654360      2.05474226276436     -0.31016633360019  h
   -6.91767514866912     -9.96636964011890      0.63141498068651  h
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exc/kaempferol/3h2o_7
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exc/kaempferol/vac_0
    2.25733036027078      4.80040743389766     -0.00630867980475  c
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exc/kaempferol/vac_4p
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exc/kaempferol/vac_7
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exc/morin/3h2o_0
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exc/morin/3h2o_4p
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exc/morin/3h2o_7
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   -9.40336754222928     -8.54641906474631      0.19585189860504  h
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exc/morin/vac_0
    2.29191581797579      4.92239994746273     -0.00158196684259      c
   -0.22707930252821      3.88906324557015     -0.00051054804131      c
   -2.24612981990891      5.66231488157061      0.00267844660216      c
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   -1.06028664826959     -4.18348559071913      0.00148623647189      c
    1.28305249145824     -2.89306159481297     -0.00140972762059      c
    1.35615660820691     -0.32385994575708     -0.00314660531605      o
   -1.01530630421207     -6.88543219889015     -0.00219287321224      c
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   -6.66415082216740     -2.17363421628229      0.00203626011576      h

exc/morin/vac_4p
   -6.89786266348882     -2.26025653257880      0.00430765508553  c
   -4.29025535703183     -1.88735613922146     -0.00100918621650  c
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   -0.82814357990783      1.14803144592986     -0.00486130047989  c
   -3.39127028195317      0.49596677978594     -0.00013072081757  o
   -0.34386019044019      3.86185951434458     -0.00230333603384  c
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  -11.23484440637866     -3.62322261786032      0.01200807878582  h
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   -4.89784994431295      3.40620001880592      0.00621893843555  h

exc/morin/vac_7
    3.67749006679858      2.66549296838029      0.50353155019430  c
    1.11253740701195      3.01331521040825      0.21185195282702  c
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   -7.99599323651795     -4.11109239673457     -0.19823700184380  c
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   -9.49036475834352     -8.42631029281280     -0.02940437645231  h

exc/quercetin/3h2o_0
   -6.83645559926747     -1.51981274627621     -0.32171670706274  c
   -4.22256897016464     -1.42144432822197     -0.42960408497612  c
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   -3.84420420945625      5.17880566228853     -0.45185333864481  h
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  -11.67928682662243     -9.61245795552693     -2.30989427239998  h

exc/quercetin/3h2o_4p
   -6.74096613023314     -1.81086361697379      0.02065261845867  c
   -4.09934731494695     -1.67929688637675     -0.14687244495343  c
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   -0.66038761204495     -3.85651262596081     -0.34748754540872  h
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   10.20664292911039      6.30591615522232     -1.68656710360447  h
    9.52339002697993      8.07720486608731     -3.79366707126100  h

exc/quercetin/3h2o_7
   -6.69212088953093     -1.84065560390131     -0.13156667761259  c
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   -8.01301090263567     -4.25410123669786     -0.12258559466359  c
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   -0.50050846621878      1.00747659795151     -0.34786989490072  c
   -3.02400666252388      0.56038702866283     -0.24571835832043  o
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    3.64871767028850     11.52203662760013     -0.42292059324193  h

exc/quercetin/vac_0
   -4.77864706851939     -4.15673812451538     -0.00413399480566  c
   -2.59540675520448     -2.60207816634038     -0.00625807873671  c
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   -0.47129689779318      1.30046822340902     -0.00555665080958  o
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   -2.31584467738814      5.46816695137688      0.00410430588934  c
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   -1.74288318681794    -10.42957937716010     -0.01856267931792  o
    1.53484873054852     -2.65577354146146     -0.01337876505414  h
    6.19908299960921      7.07672308747736     -0.00985339519272  h
    0.89951418700552     11.11098867587835      0.00710246252530  h
    3.83785782442952      3.45171018296958     -0.01177815604008  h
   -5.39043168314000      8.83832743042008      0.01464174453103  h
    2.32673617930404     -7.49490032497211     -0.02082011043955  o
   -6.23190714348393     -7.95454769021454     -0.00831806795320  h
   -6.63508427436560     -3.26707895158677      0.00169471421520  h
   -3.32381051256125    -11.33077038768857     -0.01770530100216  h
   -8.16469920578777      4.30968296273217      0.01129198219069  h
    2.06510723546585     -9.30308601809662     -0.02281731831688  h

exc/quercetin/vac_4p
   -6.83902287798242     -2.09974850623083      0.00888514689980  c
   -4.22770792181635     -1.82244360147484     -0.00221068360344  c
   -2.59447076641943     -3.97335108184584     -0.00987815833194  c
   -3.72801290985022     -6.45668508698519     -0.00632080827932  c
   -6.31639281542038     -6.71560266630484      0.00364188407658  c
   -7.87885001164292     -4.53275160995222      0.01155002612262  c
    0.01844823685495     -3.63425121029744     -0.02050409017919  c
    0.94375966822884     -0.96532895882302     -0.02205284206703  c
   -0.69732726810177      0.98066669279687     -0.01202529963193  c
   -3.24873920184624      0.55095878401098     -0.00424206357160  o
   -0.16611990006145      3.75271534045440     -0.00756116024320  c
    2.32437335660284      4.62711871170346      0.00599947317633  c
    2.74963922587105      7.23377590971233      0.01067285117255  c
    0.71620650320658      9.10626812681927      0.00254449901008  c
   -1.76818412904345      8.11570378423313     -0.01051397650649  c
   -2.17327584606811      5.51588903718568     -0.01553416565508  c
    1.45035712295486     11.38392976524158      0.00876184909641  o
    1.69586206328282     -5.34173277524724     -0.02715969054395  o
    3.49093757543085     -0.82434656777100     -0.03177211257101  o
   -2.17859342000705     -8.45085578855412     -0.01292350243103  o
  -10.42961527226691     -4.92423343488963      0.02158269075648  o
   -4.10136713234444      4.78914827653040     -0.02497332177699  h
  -11.23839157028675     -3.29619241223017      0.02621126070913  h
   -7.17405934569344     -8.58959135959209      0.00524669211475  h
   -8.03350033125307     -0.41374319260420      0.01551358024830  h
   -0.43287970550700     -7.75973229345534     -0.01990664520494  h
   -3.35606601715212      9.43580254728525     -0.01621208582283  h
    5.00520234084211      8.30501819948107      0.02253202572597  o
    3.91518035805563      3.32070541172546      0.01192182398372  h
    3.95648751633529     -2.62455021285133     -0.03527137971186  h
    4.44306932347391     10.13136885848296      0.02152208553025  h

exc/quercetin/vac_7
   -4.77875704368192     -4.17461551263508     -0.00361310608976  c
   -2.63434504720558     -2.66503133912511     -0.00624971838298  c
   -0.17358248802732     -3.70469992378274     -0.01195183620700  c
    0.04310247123930     -6.40223509265258     -0.01456280817042  c
   -2.05896879779485     -7.94915923268900     -0.01201770804602  c
   -4.59647927964194     -6.94328123077472     -0.00650475640439  c
    1.84289160725934     -1.95358689401402     -0.01480283526852  c
    1.47069309142996      0.71855648075455     -0.01197187488258  c
   -1.09456293711521      1.59637563145720     -0.00597368546919  c
   -2.98589565270413     -0.15214283150786     -0.00357481369300  o
   -1.95541522327814      4.16504437552340     -0.00189104734199  c
   -0.22541899921727      6.21342049337013     -0.00356306253781  c
   -1.09740481921526      8.68784918105067      0.00075900756124  c
   -3.67991406569606      9.21253391414163      0.00688491800979  c
   -5.42588189071204      7.21160197658166      0.00849820514745  c
   -4.58209143570172      4.73365962600873      0.00410269199598  c
   -7.93479880287200      7.74454459775139      0.01442597810742  o
   -4.70262388478656     11.60051583643817      0.01172259766026  o
    4.30471165136692     -2.64848710114030     -0.02043989023810  o
    3.45105292112225      2.07881151543552     -0.01500902418936  o
    2.37206046000542     -7.44547571017219     -0.01951901135769  o
   -6.53956368002298     -8.25528892504475     -0.00428628298628  o
   -5.97869942291130      3.21973483609120      0.00524228118891  h
   -1.81686507878569     -9.99636583502379     -0.01402421194179  h
   -6.65391697144245     -3.31739941311638      0.00074703190593  h
    3.61396492838495     -6.09367317319806     -0.02053971349768  h
    0.25664230454362     10.25603271638179     -0.00067360834158  h
    1.78940749141182      5.77958936727051     -0.00829039333332  h
   -3.35142321899994     12.81501408891788      0.00975800495688  h
    5.11671135020810     -0.95444231537186     -0.02082257218731  h
   -8.07304873394024      9.56471004425852      0.01659315802930  h