Version2.1 2020-12-28T01:35:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 29-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(cc(c1OC)OC)[C@@H]2C3=C(CCCC3=O)Nc4n2nc(n4)c5cccc(c5)O C09731734 RHF 6-31G(d) (6D,7F) COc1cc(cc(c1OC)OC)[C@@H]2C3=C(CCCC3=O)Nc4n2nc(n4)c5cccc(c5)O C01[X(C24H24N4O5)] 165 C1 543 COc1cc(cc(c1OC)OC)[C@@H]1C2=C(CCCC2=O)Nc2n1nc(n2)c1cccc(c1)O COc1cc(cc(c1OC)OC)[C@@H]1C2=C(CCCC2=O)Nc2n1nc(n2)c1cccc(c1)O COc1cc(cc(OC)c1OC)[C@H]2n3nc(nc3NC4=C2C(=O)CCC4)c5cccc(O)c5 InChIKey=CDOXIKNPTUTKOK-OAQYLSRUSA-N InChI=1S/C24H24N4O5/c1-31-18-11-14(12-19(32-2)22(18)33-3)21-20-16(8-5-9-17(20)30)25-24-26-23(27-28(21)24)13-6-4-7-15(29)10-13/h4,6-7,10-12,21,29H,5,8-9H2,1-3H3,(H,25,26,27)/t21-/m1/s1 InChI=1/C24H24N4O5/c1-31-18-11-14(12-19(32-2)22(18)33-3)21-20-16(8-5-9-17(20)30)25-24-26-23(27-28(21)24)13-6-4-7-15(29)10-13/h4,6-7,10-12,21,29H,5,8-9H2,1-3H3,(H,25,26,27)/t21-/m1/s1/f/h25H COc1cc(cc(c1OC)OC)[C@@H]2C3=C(CCCC3=O)Nc4n2nc(n4)c5cccc(c5)O C01[X(C24H24N4O5)] 165 C01 543 COc1cc(cc(c1OC)OC)[C@@H]1C2=C(CCCC2=O)Nc2n1nc(n2)c1cccc(c1)O CO[C]1[CH][C]([CH][C]([C]1OC)OC)[C@@H]1C2=C(CCCC2=O)N[C]2[N@@]1[N][C]([N]2)[C]1[CH][CH][CH][C]([CH]1)O CO[C]1[CH][C]([CH][C](OC)[C]1OC)[C@H]2N3[N][C]([N][C]3NC4=C2C(=O)CCC4)[C]5[CH][CH][CH][C](O)[CH]5 InChIKey=CDOXIKNPTUTKOK-OAQYLSRUSA-N InChI=1S/C24H24N4O5/c1-31-18-11-14(12-19(32-2)22(18)33-3)21-20-16(8-5-9-17(20)30)25-24-26-23(27-28(21)24)13-6-4-7-15(29)10-13/h4,6-7,10-12,21,29H,5,8-9H2,1-3H3,(H,25,26,27)/t21-/m1/s1 InChI=1/C24H24N4O5/c1-31-18-11-14(12-19(32-2)22(18)33-3)21-20-16(8-5-9-17(20)30)25-24-26-23(27-28(21)24)13-6-4-7-15(29)10-13/h4,6-7,10-12,21,29H,5,8-9H2,1-3H3,(H,25,26,27)/t21-/m1/s1/f/h25H 3373.1075751191 -1514.8866959 1-A 16727.8804 118 425 543 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 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10.77045
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|XX|YY|ZZ|XY|XZ|YZ| -29.4841 23.8033 5.6808 5.6048 -9.1759 18.5269
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MUNgauss RevisionA2.0 retrievium 28-Dec-2020 DUDE COc1cc(cc(c1OC)OC)[C@@H]2C3=C(CCCC3=O)Nc4n2nc(n4)c5cccc(c5)O C09731734 RHF 6-31G(d) (6D,10F) C1 448.174670 |X|Y|Z| 71.452251 99.487068 41.530094
66.585830 25 6 7 21 4
|36.858105| |13.601650|73.516695| |8.024044|25.180302|36.858105| |6.760172|14.020868|13.689560|36.858105| |4.537992|9.263691|7.937684|13.786157|36.858105| |3.802616|8.221098|6.860945|7.927056|13.729947|36.858105| |3.989810|9.410264|7.927492|6.864568|7.937676|13.731172|36.858105| |5.270089|14.617764|13.715582|7.902553|6.856831|7.900351|13.675909|36.858105| |4.695246|12.722393|7.999772|5.219114|4.609159|5.223088|7.999257|14.054361|73.516695| |4.169619|10.449440|5.984095|4.304304|3.863267|4.292965|5.956916|8.158270|24.088862|36.858105| |3.218210|7.309928|5.296660|4.624968|5.205232|7.886608|14.149950|8.219915|12.757630|5.846919|73.516695| |2.666836|5.719870|3.989207|3.800333|4.527789|6.751816|8.021603|5.266881|8.359693|4.181586|24.222487|36.858105| |3.697153|6.877820|5.020766|7.593232|12.463314|7.519108|5.003899|4.423725|5.982789|2.962087|6.843686|3.667462|36.858105| |3.931685|6.923188|4.804774|7.375991|8.926752|5.637744|4.215092|4.002738|5.559205|2.810698|5.890208|3.109824|17.640882|0.500000| |3.238855|5.925540|4.115301|5.549903|7.490884|5.809547|4.216861|3.751790|5.311601|2.587712|6.104154|3.363097|12.494229|0.247610|36.858105| |2.663112|4.930687|3.342717|4.140121|5.435877|4.981007|3.739690|3.224094|4.725811|2.333966|5.750372|3.346765|7.567727|0.162277|14.198464|36.858105| |2.346079|4.298006|2.809616|3.300968|3.971368|3.785219|3.088308|2.738771|4.168064|2.061266|4.943286|2.891765|4.844640|0.115509|7.568480|12.635306|36.858105| |2.403379|4.277593|2.721837|3.195209|3.605565|3.281688|2.772507|2.572304|3.959061|1.956170|4.394196|2.484802|4.325641|0.110724|6.590262|7.575266|12.480927|36.858105| |2.896561|5.100192|3.251362|3.878061|4.212875|3.667476|3.120858|2.978413|4.521451|2.186759|4.796147|2.613897|4.846210|0.125711|7.454583|6.643085|7.586549|12.483775|36.858105| |3.483085|6.102501|4.042094|5.299471|5.900311|4.591851|3.697770|3.534630|5.135318|2.475347|5.406578|2.886869|7.449284|0.194174|12.905989|7.789063|6.495590|7.567718|12.578215|36.858105| |4.164264|6.908534|4.438595|5.986343|5.812847|4.296565|3.601137|3.641143|5.296236|2.562998|5.191764|2.693692|6.764561|0.204139|8.156590|5.402467|4.618460|5.343075|8.039824|15.894879|73.516695| |2.423126|4.553921|3.087510|3.718441|4.973247|4.949971|3.692175|3.077555|4.552614|2.299766|5.866767|3.587916|6.618315|0.142626|8.043090|13.806701|7.818966|5.105004|4.488194|5.117079|7.214546|53.358707| |2.532965|4.779137|3.273805|4.011615|5.527685|5.414746|3.918408|3.244557|4.736716|2.442581|6.124929|3.719173|7.677420|0.164761|6.939801|8.049504|5.150658|3.954378|3.734793|4.524031|6.872072|18.953736|36.858105| |3.002697|5.648662|3.974209|5.230842|7.718740|6.526769|4.468496|3.772594|5.312715|2.732500|6.549024|3.741783|13.127877|0.257737|7.968401|7.038126|4.529673|3.791190|3.855205|5.092837|8.115742|11.135100|14.416046|53.358707| |2.877653|5.407363|3.706645|4.639050|6.071636|5.447171|4.091031|3.543444|5.105218|2.734758|6.168653|3.515912|7.679113|0.195839|5.161057|4.715232|3.447994|3.004506|3.056521|3.852472|6.535777|7.479271|8.774646|19.159984|53.358707| |2.420788|4.560636|3.050437|3.606656|4.562430|4.504372|3.545122|3.028034|4.517008|2.445738|5.670975|3.401739|5.471883|0.137539|4.327610|4.361046|3.315596|2.815899|2.755005|3.292409|5.459104|7.587917|9.219718|12.500488|20.020402|36.858105| |2.260882|4.265944|2.854603|3.353112|4.326030|4.419127|3.435006|2.876460|4.317921|2.290506|5.603944|3.486362|5.334796|0.126973|4.727380|5.295904|3.965586|3.179797|2.987160|3.471803|5.507867|10.822740|14.690294|11.945276|11.583399|13.957411|53.358707| |2.158715|4.048779|2.625732|2.973646|3.516872|3.537045|2.995356|2.630442|4.056839|2.262534|4.966825|2.981688|3.919287|0.103778|3.247316|3.269796|2.658009|2.321777|2.272917|2.636405|4.474113|5.400547|5.455114|7.385274|10.634749|12.899295|10.411488|36.858105| |2.215977|4.130432|2.632281|2.938347|3.321932|3.274345|2.871647|2.605071|4.059491|2.317322|4.737600|2.751908|3.562079|0.098256|2.898763|2.813829|2.325966|2.092406|2.091834|2.436871|4.252951|4.392860|4.194258|6.171472|8.964123|7.652239|6.928290|13.722062|36.858105| |1.953660|3.624566|2.256724|2.450888|2.693307|2.688477|2.442565|2.251443|3.603656|2.087327|4.131783|2.407016|2.829544|0.078456|2.396811|2.352567|2.007674|1.825591|1.817635|2.071088|3.629837|3.621413|3.273582|4.652357|6.064072|5.075045|5.309300|7.958266|13.754240|36.858105| |1.737947|3.228096|2.003515|2.159214|2.386473|2.422254|2.211799|2.022485|3.271850|1.883711|3.815585|2.269919|2.518761|0.068858|2.205980|2.219423|1.928250|1.741702|1.708598|1.910964|3.309841|3.459609|3.055162|4.136452|5.097159|4.476606|5.074787|6.855684|7.905961|13.777413|36.858105| |1.710996|3.190734|2.002041|2.174797|2.457820|2.525027|2.268467|2.035667|3.272410|1.855004|3.934745|2.395174|2.638341|0.070741|2.350168|2.425229|2.106223|1.868388|1.804086|2.004052|3.413183|3.894732|3.455656|4.453488|5.360764|5.081966|6.067090|7.930731|6.862992|7.971469|13.737583|36.858105| |1.877420|3.516864|2.248730|2.492117|2.905943|2.990503|2.598573|2.284415|3.600241|2.009455|4.446201|2.734909|3.200434|0.084181|2.817507|2.942447|2.484863|2.158280|2.071328|2.329312|3.913959|4.915550|4.606383|5.729618|7.061448|7.696295|8.972208|13.705027|7.917505|6.897285|7.926584|13.765895|36.858105| |1.533482|2.854465|1.775377|1.908367|2.138368|2.211334|2.013908|1.814708|2.954678|1.672180|3.543936|2.173813|2.282371|0.061061|2.092369|2.189377|1.950255|1.733835|1.658892|1.808905|3.069087|3.491642|2.967606|3.749880|4.287320|3.910807|5.054736|5.212530|4.613675|5.278641|8.127754|14.069984|7.951076|73.516695| |17.643535|17.014838|5.891791|4.921355|3.632574|3.191759|3.415650|4.428205|7.622597|3.957991|5.119767|2.408738|3.056864|0.089525|2.749056|2.324071|2.090136|2.150064|2.553446|2.958481|6.147769|2.905134|2.217023|3.496562|3.389170|2.140971|2.734037|1.943157|2.004386|1.796090|1.608196|1.576977|1.710958|2.531525|0.500000| |17.560469|16.424847|6.978923|6.732984|4.576896|3.725427|3.767502|4.725984|7.316100|3.848857|5.411166|2.572388|3.856930|0.118650|3.255193|2.663439|2.313115|2.359050|2.794162|3.424849|7.327076|3.336123|2.616693|4.303633|4.227827|2.571168|3.202301|2.303776|2.402883|2.107201|1.850093|1.804912|1.978588|2.852732|0.300048|0.500000| |17.572178|16.436172|7.106169|6.803106|4.637294|3.782920|3.830627|4.818560|7.470971|3.601284|5.487714|2.602131|3.895933|0.115669|3.549724|2.865531|2.547911|2.671690|3.329738|4.029250|8.971297|3.452074|2.598189|4.171505|3.877315|2.401204|3.105062|2.112984|2.135118|1.877061|1.683636|1.673764|1.847626|2.677931|0.299703|0.299052|0.500000| |7.533360|12.558936|8.877758|17.801464|8.974358|5.656899|4.954320|5.629482|7.488692|3.637613|6.526615|3.143412|7.111210|0.227183|5.400106|3.948324|3.203139|3.223128|3.972419|5.580766|12.572674|4.729540|3.726652|6.605571|5.935799|3.389951|4.270146|2.828685|2.827058|2.373529|2.086157|2.088402|2.375661|3.264365|0.146890|0.227151|0.226200|0.500000| |3.143520|6.524609|4.950767|5.649035|8.919396|17.781186|8.913379|5.631751|7.501273|3.633551|12.595976|7.549377|6.978961|0.142164|5.803196|5.524343|4.103838|3.367684|3.578139|4.319933|6.871565|8.212505|6.657658|9.779635|7.884916|5.130378|7.292031|3.896384|3.438827|2.807471|2.573792|2.751879|3.338859|4.287552|0.075246|0.086463|0.087577|0.124550|0.500000| |3.572533|8.445650|5.207713|4.051234|3.856642|4.487040|6.258829|7.217232|16.443803|17.571240|11.920500|4.813749|2.984559|0.077685|2.580045|2.361933|2.069735|1.932717|2.124981|2.406047|4.358094|3.238628|2.561811|3.869663|3.940665|2.621626|3.320149|2.448296|2.509317|2.261163|2.039980|2.007970|2.174294|3.205822|0.092899|0.094927|0.087670|0.094598|0.108216|0.500000| |4.793122|12.065247|6.299860|4.503590|3.853798|4.032277|5.176876|7.214389|16.444947|17.575322|8.391843|3.578661|2.985499|0.080698|2.563170|2.279897|2.003265|1.921492|2.156501|2.471586|4.640306|3.044258|2.401659|3.721693|3.783682|2.449775|3.070885|2.279905|2.378507|2.142058|1.908722|1.857750|2.004062|2.959780|0.127494|0.125465|0.109246|0.108422|0.094292|0.298653|0.500000| |3.663833|8.637952|4.679311|3.538544|3.213277|3.534889|4.670270|5.910681|16.899462|17.624311|8.626430|3.676653|2.558931|0.067820|2.295610|2.098715|1.889417|1.805120|2.007804|2.225780|4.086876|2.810224|2.164043|3.235516|3.226966|2.156858|2.780588|2.017386|2.062228|1.886716|1.722328|1.696826|1.819946|2.749216|0.100675|0.093045|0.089396|0.085852|0.085874|0.299671|0.299675|0.500000| |2.408732|5.119035|3.415750|3.190281|3.626262|4.917029|5.888277|4.425996|7.633784|3.976335|17.023379|17.643674|3.036523|0.073511|2.837114|2.848864|2.542356|2.216607|2.314556|2.501443|4.186101|4.137324|3.117948|4.222525|4.049146|2.930331|4.080603|2.659326|2.484447|2.227913|2.127958|2.235839|2.496128|3.665047|0.061581|0.064352|0.065024|0.075240|0.147107|0.128421|0.093239|0.101198|0.500000| |2.583904|5.431364|3.785258|3.737678|4.580194|6.743040|7.023740|4.757061|7.405640|3.583800|16.440769|17.554687|3.835326|0.088483|3.697580|3.801558|3.318959|2.777958|2.894105|3.139369|5.064958|5.534819|4.001659|5.282574|4.733570|3.391543|4.951789|2.900398|2.619086|2.283819|2.175009|2.329508|2.689846|3.790007|0.064635|0.068886|0.071592|0.086759|0.226834|0.108941|0.087210|0.089109|0.300125|0.500000| |2.588155|5.458388|3.805227|3.760605|4.605003|6.764183|7.048923|4.774253|7.388518|3.891964|16.433795|17.561210|3.842341|0.090349|3.398958|3.402481|2.867644|2.441831|2.531021|2.839843|4.716451|5.179883|4.152538|5.652564|5.506753|4.004838|5.492998|3.520121|3.206432|2.767410|2.601315|2.762368|3.199876|4.389867|0.064687|0.070876|0.069709|0.087192|0.227057|0.127233|0.095867|0.093956|0.299880|0.298947|0.500000| |2.093673|3.822094|2.465723|2.854849|3.392226|3.285463|2.726236|2.421540|3.740955|1.882555|4.458150|2.653720|4.129441|0.101223|5.736980|8.945928|17.541477|8.827301|5.522341|4.921625|6.729328|10.155364|4.958101|5.640224|4.449979|3.265386|5.461545|2.657198|2.297074|1.999766|1.947279|2.153490|2.541645|3.583469|0.052332|0.057838|0.062411|0.077405|0.100467|0.052889|0.050920|0.048194|0.065721|0.083783|0.074163|0.500000| |2.303925|4.294698|2.813213|3.206625|3.841584|3.854629|3.217227|2.815990|4.325500|2.116772|5.257675|3.114867|4.331971|0.102048|6.225206|9.012635|17.508864|8.809735|6.655438|5.545463|7.333273|9.110950|4.592345|5.517849|4.309019|3.069039|4.966957|2.500334|2.198498|1.913549|1.846372|2.015551|2.358896|3.340912|0.057352|0.062226|0.069233|0.084439|0.117280|0.059079|0.056402|0.054173|0.076301|0.102278|0.083863|0.303346|0.500000| |2.316025|4.055998|2.552446|3.021907|3.368583|3.007308|2.542377|2.382272|3.678358|1.844725|4.027197|2.274865|4.186805|0.111881|6.044115|6.670384|8.880835|17.538640|8.867642|6.800489|9.184045|6.548273|3.884413|5.104887|4.109057|2.834722|4.319419|2.349765|2.122122|1.853230|1.767315|1.893399|2.183754|3.121006|0.057691|0.064142|0.071220|0.086650|0.085503|0.050719|0.050828|0.047280|0.056631|0.069416|0.063008|0.219211|0.173944|0.500000| |2.184166|3.891284|2.434727|2.770328|3.057997|2.863621|2.495092|2.331802|3.663553|1.816690|4.040396|2.295507|3.497662|0.090486|4.855102|5.535219|8.856982|17.568521|8.821025|5.510610|7.629031|5.688046|3.314851|4.285407|3.515222|2.460832|3.768547|2.076859|1.882323|1.665206|1.602066|1.717711|1.959902|2.866073|0.055075|0.059118|0.067189|0.077278|0.081716|0.049784|0.049365|0.047058|0.057756|0.071369|0.062140|0.208306|0.217746|0.303235|0.500000| |2.858530|4.890318|3.012873|3.524567|3.633035|3.149829|2.765915|2.718650|4.206831|2.053584|4.285072|2.312524|4.080770|0.111640|5.568531|4.926237|5.497348|8.753623|17.604472|9.003665|13.561023|4.945358|3.157638|4.494458|3.702795|2.454946|3.551718|2.069141|1.932576|1.696475|1.593876|1.668800|1.891834|2.738383|0.070873|0.076494|0.092669|0.103557|0.084225|0.054976|0.056748|0.052803|0.057668|0.069924|0.062258|0.123228|0.137378|0.213302|0.208764|0.500000| |2.927869|5.282676|3.382023|3.886973|4.202667|3.822752|3.334250|3.173136|4.849662|2.300907|5.166280|2.799924|4.457404|0.112116|6.398005|5.926936|6.833012|8.829883|17.497439|9.020616|11.702162|5.737929|3.506270|4.883627|3.919808|2.614763|3.861882|2.174528|2.005266|1.751406|1.651083|1.742706|1.992329|2.859827|0.072083|0.076667|0.093373|0.106631|0.103010|0.061814|0.062188|0.058946|0.068951|0.087431|0.073641|0.138932|0.195265|0.173536|0.213262|0.302231|0.500000| |2.153312|4.031472|2.674699|3.118924|3.966105|4.050086|3.195741|2.696617|4.093236|2.089963|5.264782|3.286477|4.927979|0.113613|5.845215|9.209218|7.385926|4.769651|3.975423|4.227551|6.107320|26.070684|9.425151|8.108090|6.191256|4.924476|9.885798|3.727691|3.006691|2.538922|2.485467|2.850338|3.574124|4.646718|0.053412|0.060361|0.062405|0.081737|0.135621|0.060235|0.056290|0.052729|0.079334|0.103792|0.096658|0.230286|0.181287|0.126277|0.113472|0.091504|0.104730|0.500000| |2.487450|4.618740|2.949425|3.330486|3.702712|3.536229|3.096545|2.859410|4.401969|2.522469|4.977002|2.806483|3.921463|0.111097|3.067448|2.879069|2.354655|2.145862|2.185753|2.595126|4.610793|4.366724|4.161990|6.592027|10.041787|7.064617|6.390967|8.919366|17.757024|8.891294|5.631027|4.949895|5.640667|6.510555|0.061961|0.076224|0.065941|0.089581|0.099799|0.075425|0.073100|0.061642|0.069761|0.073680|0.089898|0.063621|0.061666|0.060432|0.053310|0.056275|0.058081|0.081195|0.500000| |1.942214|3.582304|2.196204|2.356284|2.524465|2.498757|2.314375|2.177102|3.522606|2.067447|3.912793|2.240575|2.608175|0.073390|2.212425|2.144018|1.847038|1.702987|1.711672|1.947481|3.456880|3.227353|2.854339|4.134020|5.259621|4.124392|4.444927|5.656197|8.934723|17.715485|8.954996|5.665299|4.964450|7.578596|0.049951|0.058563|0.051420|0.063870|0.071061|0.061981|0.059582|0.052101|0.058065|0.058690|0.070597|0.050832|0.049032|0.048036|0.043318|0.044738|0.045891|0.062664|0.214637|0.500000| |1.605114|2.971382|1.822163|1.940944|2.113726|2.146871|1.992218|1.841593|3.018210|1.748379|3.466381|2.053984|2.208976|0.060677|1.962229|1.973975|1.742343|1.587810|1.558776|1.726204|3.002299|3.033667|2.609308|3.532580|4.219633|3.574566|4.212348|4.944620|5.620111|8.862740|17.736074|8.952928|5.653901|13.282015|0.041600|0.047339|0.043143|0.052299|0.062858|0.052447|0.049244|0.044805|0.054172|0.054636|0.064563|0.048950|0.046552|0.044756|0.040875|0.040649|0.041958|0.060941|0.123613|0.214071|0.500000| |1.816441|3.406824|2.185845|2.426020|2.863897|2.980291|2.568601|2.233565|3.520420|1.939862|4.428675|2.776698|3.192678|0.082434|2.907279|3.143042|2.677386|2.279450|2.146919|2.381618|3.933992|5.436025|4.978820|5.739438|6.548515|7.144250|10.248080|8.922822|5.642192|4.964945|5.636061|8.899146|17.721459|12.736391|0.045991|0.052669|0.050103|0.064054|0.094519|0.058071|0.053252|0.049021|0.070394|0.077484|0.089632|0.077391|0.070685|0.063893|0.057635|0.054079|0.057417|0.113823|0.124220|0.107724|0.124266|0.500000| |1.518049|2.829492|1.767237|1.905270|2.154037|2.239891|2.026631|1.811941|2.943720|1.651283|3.577362|2.219407|2.316019|0.061369|2.154628|2.292375|2.053728|1.807123|1.710780|1.852487|3.113196|3.708074|3.115684|3.826398|4.270965|3.953832|5.379989|4.991313|4.170367|4.439723|6.056977|10.004680|7.816456|35.766413|0.039100|0.043900|0.041649|0.050806|0.068662|0.049368|0.045412|0.042463|0.058412|0.061162|0.069880|0.059536|0.055034|0.050757|0.046757|0.043938|0.046104|0.078455|0.094057|0.101134|0.152107|0.230970|0.500000|
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