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2281.68 2290.60 2311.90 2322.00 2329.71 2350.39 2382.22 2396.40 2399.95 4595.78 4612.13 4621.80 4655.42 4666.83 4668.36 4686.77 4694.04 4697.36 4709.79 4713.14 4746.81 4761.37 4770.34 5737.14 5858.73 5863.27 5866.66 5897.55 5914.68 5915.17 5920.28 0.403805 0.425825 0.426769 0.353277 -1290.242834 -1290.220814 -1290.219870 -1290.293362 2.464934D-04 MUNgauss RevisionA2.1 retrievium 07-May-2021 DUDE C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@H]([C@](O2)(CO)O)O)O)O)O)O)O C44830981 RHF 6-31G(d) (6D,10F) C1 342.116212 |X|Y|Z| 43.495803 29.120015 67.233215 43.995434 13 6 8 10 3 |36.858105| |12.598048|36.858105| |8.959627|17.614769|0.500000| |7.536941|12.462238|0.245633|36.858105| |6.965914|8.928147|0.174443|17.563301|0.500000| |4.935612|7.626569|0.192941|12.477807|0.247129|36.858105| |4.096293|5.551149|0.140402|8.883750|0.220314|17.522764|0.500000| |4.441638|6.620456|0.166305|7.499973|0.186033|12.432770|0.247331|36.858105| |4.142948|5.634857|0.134132|6.615059|0.191408|8.953544|0.226345|17.573398|0.500000| |5.219977|8.026511|0.203204|6.566548|0.162138|7.440030|0.152955|12.442129|0.250078|36.858105| |4.401359|5.845152|0.147506|5.001542|0.133958|5.498241|0.125360|8.843003|0.227043|17.564789|0.500000| |8.058528|13.450612|0.257914|7.996332|0.202693|6.735578|0.141277|7.926665|0.193501|13.779576|0.268525|73.516695| |4.574871|6.633862|0.208729|5.299233|0.124302|6.126828|0.129067|8.063928|0.162667|13.733209|0.260850|14.668025|73.516695| |4.247236|5.373314|0.169368|4.103994|0.100640|4.297720|0.096968|5.186789|0.119469|8.054325|0.205107|11.775146|24.055240|36.858105| |3.741260|4.482418|0.151992|3.558029|0.085952|3.695947|0.085413|4.041256|0.094105|5.255357|0.131018|8.430905|14.240865|12.575038|36.858105| |3.257548|3.950982|0.132100|3.342762|0.080672|3.643787|0.085447|3.979534|0.091856|4.806449|0.120309|7.325757|13.093416|8.903747|17.602832|0.500000| |3.171676|3.501412|0.111952|2.843315|0.071126|2.872588|0.068842|3.115992|0.076210|3.909446|0.104237|6.614694|9.014078|7.507254|12.384662|0.245357|36.858105| |3.262475|3.507075|0.108178|2.804514|0.071440|2.779734|0.066846|3.064487|0.076440|3.948122|0.108903|6.865028|8.591162|7.434000|8.769781|0.177248|17.594066|0.500000| |3.127305|3.308089|0.107601|2.703453|0.067300|2.655218|0.064219|2.738607|0.067474|3.294312|0.085685|5.857732|7.231871|5.220366|7.924385|0.177667|12.415637|0.245354|36.858105| |2.912618|2.968533|0.093536|2.444817|0.061928|2.366803|0.057977|2.440522|0.061293|2.913213|0.077259|5.287651|6.106122|4.328479|5.695622|0.132315|8.665987|0.220646|17.567865|0.500000| |4.026055|4.234679|0.145787|3.293603|0.079995|3.119639|0.073812|3.112864|0.075594|3.794388|0.094468|7.079226|8.305840|5.720382|8.234410|0.172091|8.120770|0.190504|12.496835|0.244024|36.858105| |4.343337|5.114202|0.191006|3.927331|0.092052|3.873438|0.088610|3.892583|0.090544|4.842864|0.114712|8.544777|11.877513|7.913792|13.519804|0.261120|8.090757|0.179046|8.252972|0.162838|13.564692|73.516695| |3.768555|3.820479|0.130659|3.125161|0.075675|2.913773|0.070271|2.768705|0.067896|3.177864|0.078593|6.007490|6.631324|4.102083|5.306479|0.128499|5.076289|0.123963|7.337325|0.173637|12.548510|14.390714|36.858105| |4.627953|4.551154|0.159314|3.697905|0.087765|3.287582|0.078735|2.982913|0.073062|3.359836|0.081066|6.613352|6.741936|3.907238|4.595898|0.112759|4.069984|0.103998|5.018931|0.123684|7.952891|12.313972|13.582233|73.516695| |4.635513|4.517877|0.146384|3.358275|0.083596|3.053054|0.072366|3.092744|0.076836|3.897070|0.099144|7.762596|7.956884|5.629494|6.516802|0.134945|6.819621|0.198206|8.209871|0.214102|13.754946|14.782897|7.908284|11.857724|73.516695| |2.703466|2.897537|0.094225|2.473652|0.061417|2.485030|0.060957|2.523307|0.062092|2.902778|0.075187|5.039516|6.368491|4.248542|6.317157|0.169492|7.905404|0.159932|13.659888|0.258059|7.952709|11.804487|6.660809|8.134139|9.554771|73.516695| |2.608273|2.889072|0.090137|2.462315|0.062330|2.559200|0.062657|2.803094|0.069340|3.359531|0.091913|5.488132|7.577381|5.686745|7.907122|0.217911|13.546784|0.257830|7.766813|0.176830|5.308860|9.796872|3.940141|5.773655|8.102903|12.578428|73.516695| |3.421127|4.653848|0.127981|5.077972|0.127360|7.917781|0.192974|13.606202|0.262986|7.878771|0.189348|9.361133|12.739201|4.807989|3.937106|0.114804|3.048577|0.081500|2.643661|0.065034|2.893620|6.459184|2.582013|4.800909|4.947268|4.452318|5.085996|73.516695| |4.410856|6.462575|0.199830|8.131412|0.161574|13.567450|0.259549|7.829603|0.159229|6.041858|0.127013|9.571837|11.030285|4.387715|4.093363|0.116303|3.083988|0.080080|2.903213|0.070396|3.447786|7.926230|3.293169|6.626291|5.688198|4.957815|4.896576|12.299425|73.516695| |6.444144|7.842131|0.194983|13.640836|0.264166|7.923560|0.195429|5.063670|0.127481|4.541367|0.102518|9.327514|7.294361|3.377446|3.138084|0.083054|2.572850|0.069596|2.541836|0.064254|3.116181|6.399797|3.135137|6.872098|5.536548|4.223760|3.994219|7.072307|12.717437|73.516695| |13.522036|8.016717|0.208188|5.088335|0.130488|3.909538|0.091388|3.766279|0.096772|4.708496|0.115312|11.955489|7.938766|4.611942|4.170923|0.096433|3.686610|0.108317|3.713059|0.097750|4.956553|8.773368|4.437104|9.389086|11.499548|5.442271|5.180432|5.444416|6.600415|8.079085|73.516695| |17.588837|8.968740|0.211081|7.082124|0.178153|4.617824|0.110146|3.902146|0.101167|4.260870|0.100637|10.284173|6.936759|3.600411|3.345162|0.082889|2.869315|0.080390|2.920263|0.075816|3.764061|7.088481|3.764208|8.676721|7.398112|4.603398|4.261242|5.531214|7.655560|13.211311|16.453070|0.500000| |17.536649|8.926248|0.175306|6.761793|0.204592|4.559266|0.109615|4.264200|0.117115|4.889965|0.120726|13.327975|7.207585|3.775997|3.246360|0.079724|2.824933|0.082038|2.738569|0.071995|3.359460|6.362837|3.128774|6.536243|6.893034|4.240773|4.224276|5.804442|6.876562|9.983151|16.477579|0.299727|0.500000| |4.974895|5.951180|0.179203|4.219203|0.105501|4.099111|0.092973|4.795296|0.115371|7.645392|0.200372|13.680142|16.535043|17.626372|8.929813|0.174805|6.818926|0.213910|5.138556|0.124089|5.948293|12.912470|4.203302|7.261043|12.013778|7.073205|8.758553|7.403876|7.141433|6.133745|10.298617|0.112063|0.122508|0.500000| |3.527813|4.273964|0.127444|3.487849|0.088529|3.737268|0.087525|4.678017|0.112482|6.754373|0.200933|9.530447|16.545346|17.502057|8.887755|0.211134|6.922431|0.200862|4.600279|0.109997|4.581510|10.141913|3.429875|5.730990|8.106706|6.864296|10.658698|8.185859|6.643786|5.163594|6.730999|0.084377|0.090696|0.299204|0.500000| |3.412494|3.312419|0.107917|2.749886|0.068177|2.541974|0.062335|2.434607|0.060863|2.778494|0.070240|5.305986|5.617672|3.508558|4.325502|0.105684|4.476860|0.114206|6.566180|0.178460|8.926777|10.297180|17.621599|16.886580|12.870735|10.531987|6.361339|4.039866|4.975653|4.929554|7.280432|0.095298|0.080581|0.102051|0.084160|0.500000| |3.248600|3.403683|0.115676|2.905494|0.070270|2.800180|0.068251|2.652527|0.064800|2.963983|0.073497|5.410076|6.277794|3.795022|5.056233|0.131659|4.794782|0.112501|6.801649|0.155871|8.894248|12.866927|17.610846|16.426171|10.179692|13.474688|7.043874|4.515296|5.776764|5.233047|6.462422|0.090850|0.076424|0.103273|0.090082|0.300369|0.500000| |4.888241|5.192611|0.195063|4.249294|0.097299|3.820633|0.089797|3.374293|0.080866|3.750955|0.088049|7.267312|7.674448|4.243611|4.983870|0.124824|4.099499|0.102967|4.767050|0.113260|7.341515|13.932502|9.924860|35.713174|10.549678|7.917181|5.869998|5.415966|8.047537|7.953666|9.248180|0.143131|0.106187|0.119612|0.095418|0.189693|0.232603|0.500000| |5.971211|5.517741|0.179545|3.879483|0.095729|3.376599|0.079114|3.346769|0.083090|4.238363|0.105124|8.997183|8.319422|5.509943|5.825265|0.124358|5.424410|0.156706|6.014206|0.154971|9.873130|13.788315|7.275506|13.242183|35.435739|7.893490|6.890177|5.188088|6.204400|6.378536|16.649015|0.145665|0.131568|0.190335|0.121123|0.180130|0.146769|0.185901|0.500000| |2.497180|2.709946|0.086814|2.346411|0.058644|2.402091|0.059275|2.482677|0.061236|2.842025|0.074679|4.817605|6.271812|4.205134|6.167946|0.177722|8.046937|0.159337|9.923814|0.208861|6.107979|10.160348|5.062183|6.753861|8.076654|35.669535|15.927392|4.468118|4.769256|3.968282|4.948893|0.066017|0.062050|0.106268|0.110545|0.127220|0.156743|0.105197|0.106674|0.500000| |2.421127|2.622675|0.080189|2.247705|0.057672|2.311327|0.057192|2.532136|0.063772|3.015816|0.084146|5.011273|6.503787|4.786133|5.928499|0.157792|9.795231|0.242014|6.679230|0.172754|4.602380|8.016917|3.526059|5.212249|7.458764|10.626661|35.750552|4.564577|4.348169|3.658831|4.841232|0.061858|0.062046|0.121699|0.143949|0.092146|0.097238|0.081432|0.098959|0.202763|0.500000| |3.385691|4.600367|0.133431|4.661401|0.113799|6.692316|0.155446|9.946030|0.193180|8.029987|0.190387|9.244120|16.072296|5.734155|4.698244|0.142036|3.495019|0.091628|2.960082|0.071596|3.209176|7.400615|2.807189|5.118839|5.368146|5.000592|5.861345|35.646816|12.012169|6.664840|5.561546|0.085280|0.087841|0.129291|0.152515|0.067862|0.077274|0.090701|0.086710|0.079053|0.080676|0.500000| |3.661700|5.047657|0.153793|5.984201|0.131743|9.869284|0.229868|7.405868|0.152446|5.504612|0.121242|8.176773|10.462224|4.188525|3.952307|0.117274|2.997238|0.077154|2.782073|0.067368|3.189423|7.303454|3.026615|5.873295|5.196024|4.841512|4.896366|14.235935|35.726898|9.535217|5.690440|0.098706|0.091577|0.103223|0.102529|0.071988|0.084694|0.109238|0.086434|0.073986|0.067757|0.220553|0.500000| |5.445539|6.882241|0.196830|9.938620|0.191163|7.889874|0.191268|4.945333|0.119334|4.398713|0.098515|8.501052|7.502716|3.437927|3.298620|0.088891|2.663277|0.070707|2.652506|0.066221|3.264130|6.851209|3.343321|7.373681|5.595202|4.483168|4.151994|7.267814|15.749363|35.646612|7.433811|0.170918|0.128480|0.095011|0.081643|0.080682|0.088920|0.138536|0.099321|0.065680|0.058912|0.109231|0.175990|0.500000| |9.812202|5.937617|0.154643|4.282848|0.113927|3.346821|0.080740|3.210165|0.084356|3.850940|0.097447|9.198754|6.504932|3.810748|3.544403|0.083620|3.274791|0.096805|3.378731|0.091705|4.355382|7.336902|4.080731|8.573988|10.123049|5.011439|4.697057|4.746896|5.667379|7.137584|35.759663|0.229513|0.227800|0.129092|0.090253|0.109526|0.093170|0.126626|0.213443|0.071185|0.069633|0.075280|0.077524|0.102345|0.500000| 1288.657170 -7862.252617 3034.305915 -161.391459 -3700.680991 2410.034350 -1290.646641 2.001544 4038000000000015 4384A092EDD8D829 430D039ED8667661 413BDC1200000002 C042000000000000 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