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4613.79 4620.18 4633.56 4634.12 4656.44 4658.89 4664.96 4668.22 4677.82 4681.05 4687.60 4694.48 4695.90 4701.03 4710.43 4728.50 4730.25 4749.78 4751.56 4762.50 4811.43 4815.00 5565.09 5587.12 0.542670 0.571115 0.572059 0.478814 -1349.621278 -1349.592833 -1349.591889 -1349.685134 3.127453D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE C[C@@H]1C[C@]2(CC(C1)(C)C)C(=O)N(C(=O)N2)CC(=O)OCC(=O)N[C@@H](C)COC C39580145 RHF 6-31G(d) (6D,10F) C1 397.221286 |X|Y|Z| 41.413819 34.820931 132.210091 57.555048 10 6 7 8 2 |36.858105| |12.450427|36.858105| |8.942171|17.570675|0.500000| |7.574568|12.434174|0.247520|36.858105| |4.876839|7.419704|0.187990|12.411777|36.858105| |4.339245|6.438507|0.161287|7.469390|12.302427|36.858105| |4.851170|7.369777|0.187254|6.300224|7.170400|12.314479|36.858105| |7.541868|12.427445|0.246264|7.600209|6.383453|7.551532|12.359351|36.858105| |3.794631|4.888460|0.123906|4.410125|4.868253|7.664963|12.386862|7.603420|36.858105| |4.179111|5.926522|0.182473|4.914032|5.627695|7.428809|12.385207|7.508444|7.679093|36.858105| |4.135778|5.827101|0.177721|7.494267|12.422143|7.404402|5.548057|4.862474|3.958210|5.461085|36.858105| |4.172206|5.790253|0.201762|6.203074|7.760270|5.909751|5.288564|4.756746|3.766599|5.967200|15.996507|73.516695| |3.304950|4.225880|0.122957|5.468483|8.142765|5.633842|4.186405|3.701914|3.298993|4.083195|13.915476|14.935305|53.358707| |3.172568|3.952547|0.107534|5.420275|8.085649|5.726909|4.001016|3.575281|3.292857|3.617199|8.324561|9.887422|18.681010|36.858105| |2.678966|3.186802|0.086634|4.127924|5.428999|4.393839|3.267497|2.953183|2.834310|2.999050|5.560286|7.510442|11.308865|15.978767|73.516695| |3.829839|4.962671|0.126358|7.723773|13.038332|7.762431|4.913450|4.478786|3.915010|4.049119|8.333049|9.806760|11.829289|14.065653|14.749793|53.358707| |2.741125|3.335679|0.099538|3.949013|5.115116|4.131192|3.360074|2.991394|2.773829|3.477124|7.699686|11.833563|18.090404|7.681647|11.810061|7.265326|36.858105| |2.437966|2.963114|0.088124|3.342679|4.355530|3.974165|3.296481|2.808862|2.817650|3.526404|5.907552|9.709069|10.655251|5.834889|9.655808|6.027000|12.573246|36.858105| |2.477207|3.064150|0.090053|3.415502|4.614851|4.573600|3.724841|3.022300|3.226353|3.997658|5.853321|9.421361|9.456130|5.683682|9.188311|6.244722|7.927613|16.051945|73.516695| |2.127253|2.503371|0.074577|2.754538|3.370509|3.123515|2.714525|2.376117|2.385051|2.931734|4.321179|7.533061|7.241305|4.320716|7.608475|4.676575|8.184423|14.442633|15.257788|73.516695| |1.910430|2.225811|0.065868|2.391052|2.878892|2.805421|2.502624|2.171286|2.270027|2.730952|3.485454|6.161389|5.450003|3.471427|6.186630|3.954368|5.219112|8.185734|12.773656|24.083458|36.858105| |1.707236|1.943552|0.057544|2.063834|2.394380|2.313147|2.113300|1.882853|1.934977|2.299986|2.844516|5.123559|4.353949|2.824989|5.092855|3.288256|4.074323|5.275545|8.185545|14.244107|12.513425|36.858105| |1.705800|1.924276|0.057341|2.039790|2.326127|2.201552|2.024902|1.835485|1.835466|2.204508|2.793600|5.107461|4.263017|2.728569|4.891775|3.181412|4.053254|4.809158|7.159824|12.708140|7.966654|15.922394|73.516695| |1.547141|1.745651|0.051215|1.839563|2.113109|2.083120|1.923063|1.715032|1.798547|2.079439|2.429905|4.349385|3.651677|2.448235|4.452708|2.910641|3.234983|4.057620|6.768335|9.503201|7.943727|14.121123|15.051184|53.358707| |1.404235|1.561687|0.045765|1.631882|1.835992|1.805975|1.691028|1.531384|1.591283|1.823501|2.084274|3.759617|3.084672|2.086764|3.792778|2.521348|2.673426|3.155963|5.274385|7.015368|5.033360|7.739729|12.010418|17.833050|36.858105| |1.400546|1.549909|0.045469|1.626257|1.817704|1.762742|1.645915|1.504573|1.537517|1.766688|2.074118|3.743733|3.091750|2.086016|3.806494|2.507135|2.709778|3.108917|5.058575|6.999453|4.695386|7.402394|13.604462|12.660708|17.618347|0.500000| |1.376158|1.525065|0.044962|1.568529|1.747701|1.733523|1.654222|1.501735|1.561185|1.809595|1.981098|3.637068|2.859239|1.917677|3.424350|2.357280|2.435130|2.840006|4.828277|6.086462|4.241461|5.827966|9.712097|10.494344|12.462495|0.247061|36.858105| |1.295063|1.431811|0.041536|1.499709|1.680578|1.666295|1.558195|1.414302|1.486354|1.656968|1.867181|3.323907|2.763116|1.915638|3.524709|2.332245|2.335663|2.717217|4.646438|5.772232|4.008058|5.233011|8.151131|10.758623|12.521641|0.249433|7.505944|36.858105| |1.292162|1.433867|0.041469|1.495301|1.683636|1.697436|1.593323|1.433366|1.537399|1.696537|1.851859|3.288487|2.715314|1.894780|3.471299|2.327641|2.255531|2.666905|4.709280|5.500808|3.912237|4.651514|6.927587|9.435037|8.028530|0.160890|6.417484|13.622865|73.516695| |1.202098|1.325570|0.038058|1.383123|1.547489|1.567036|1.472558|1.331024|1.435661|1.550289|1.674935|2.952924|2.449046|1.737336|3.203147|2.152828|1.997142|2.315077|4.127381|4.635464|3.155883|3.547513|5.481868|6.410887|5.201153|0.118872|4.477622|8.109653|24.278005|36.858105| |17.522258|8.760405|0.173712|6.846881|4.521395|4.138000|4.493764|6.829504|3.728714|3.695277|3.674105|6.334531|4.154073|3.048585|4.649406|5.101212|2.530872|2.268776|4.122295|3.531001|1.795810|1.607460|2.843157|1.997292|1.334427|0.036939|1.302902|1.240251|2.204726|1.160555|0.500000| |17.547406|8.779544|0.213720|5.495186|4.032360|3.810362|4.513804|6.866815|3.669319|4.103127|3.586177|6.666055|3.953028|2.755325|4.205808|4.386621|2.482540|2.255423|4.090461|3.544068|1.813294|1.632466|2.901220|2.024717|1.357693|0.037537|1.341631|1.252115|2.225960|1.165475|0.301540|0.500000| |17.542248|8.764987|0.213830|6.899639|4.526179|3.805715|4.013961|5.478343|3.193906|3.629090|4.062623|7.356662|4.516361|3.151596|4.762493|5.037014|2.785721|2.422546|4.285224|3.792080|1.896833|1.709995|3.067590|2.098771|1.404870|0.039169|1.374213|1.292233|2.276400|1.189627|0.301361|0.301778|0.500000| |6.967256|8.867054|0.174486|17.499776|8.955151|6.684406|5.616377|6.919582|4.327390|4.191402|5.550966|8.244186|6.213616|4.945420|7.032752|9.978542|3.415379|2.961797|5.427873|4.408640|2.186328|1.900922|3.325703|2.334237|1.529106|0.042288|1.465789|1.420035|2.524294|1.324104|0.207134|0.141593|0.171813|0.500000| |6.935589|8.769503|0.212734|17.544007|8.847966|5.471568|4.735155|5.503303|3.540321|4.078891|7.156819|10.867923|7.600809|5.384799|7.408568|9.431604|4.108838|3.315836|5.792831|4.933009|2.369509|2.072008|3.691860|2.495548|1.634693|0.045643|1.566724|1.497136|2.629384|1.365889|0.170408|0.141269|0.207789|0.303810|0.500000| |4.087328|5.560920|0.131976|6.672473|9.043507|17.509527|8.906591|6.704471|7.504500|5.513156|5.567113|8.033938|6.446044|5.303117|7.619200|10.307451|3.579340|3.445185|6.955929|4.947547|2.533270|2.118148|3.579946|2.631386|1.688500|0.045805|1.614054|1.577490|2.863360|1.502319|0.114578|0.099250|0.099241|0.194017|0.138282|0.500000| |3.527120|4.861694|0.130799|5.482096|8.805649|17.537393|8.743925|5.494395|6.758289|7.015968|7.093886|10.178810|8.050840|5.906443|8.258762|9.442955|4.494539|4.639295|10.251875|6.286355|3.211684|2.569314|4.267284|3.146200|1.971803|0.053014|1.883203|1.816122|3.313549|1.712105|0.093236|0.088644|0.088660|0.137767|0.123592|0.304223|0.500000| |6.965832|8.826770|0.212207|5.517316|4.772716|5.502645|8.834861|17.521283|6.811829|7.110950|4.023250|7.369049|4.298898|3.005913|4.528913|4.879052|2.659000|2.535195|4.825428|3.893492|2.028588|1.781021|3.095450|2.222144|1.469495|0.040052|1.454998|1.357283|2.449476|1.280710|0.171404|0.208592|0.141622|0.141680|0.123134|0.138445|0.123330|0.500000| |6.973759|8.901671|0.174371|6.944026|5.700179|6.735171|8.829820|17.473593|7.277637|5.507297|4.177277|6.974695|4.585039|3.414625|5.115853|5.958244|2.730620|2.565433|4.901215|3.890798|2.011263|1.754084|3.034242|2.192222|1.443794|0.039426|1.409519|1.345342|2.426960|1.276927|0.207678|0.171606|0.141759|0.208353|0.141698|0.194774|0.137825|0.303836|0.500000| |3.187238|4.025299|0.106148|3.822461|4.467968|6.977358|8.742772|5.497834|17.534823|6.986613|3.814006|6.426039|4.473310|3.282856|5.103163|5.117397|2.819110|2.966737|6.223668|4.458427|2.429172|2.046401|3.405827|2.606008|1.681133|0.044768|1.647487|1.574306|2.921428|1.534063|0.086581|0.085582|0.077063|0.103323|0.088010|0.187417|0.201284|0.139861|0.145269|0.500000| |3.676120|4.488019|0.116404|3.827361|3.991893|5.524818|8.765173|6.912602|17.543115|7.034899|3.415020|6.004577|3.901052|2.814195|4.371628|4.437363|2.475555|2.515819|5.035923|3.868252|2.090397|1.809812|3.067667|2.303282|1.511934|0.040569|1.497960|1.412902|2.600002|1.368082|0.099809|0.103211|0.085534|0.103919|0.087966|0.148166|0.139219|0.202866|0.181163|0.301775|0.500000| |3.745850|4.620516|0.111887|4.367031|4.663920|6.975854|8.715910|6.928026|17.537213|5.522647|3.633719|5.975410|4.245094|3.238981|5.022571|5.377845|2.604940|2.608349|5.240134|3.949993|2.108757|1.811201|3.061007|2.301716|1.503045|0.040472|1.465565|1.415121|2.597652|1.374445|0.107049|0.098842|0.087426|0.126819|0.097138|0.226979|0.164906|0.166580|0.219637|0.301273|0.301614|0.500000| |4.460299|6.480949|0.229658|5.301510|5.965880|6.605981|8.666216|6.784134|5.517612|17.658688|6.516370|14.491040|6.208950|3.811884|5.529834|5.672971|3.895259|3.823446|7.420052|5.627310|2.873531|2.428001|4.196665|2.936974|1.892070|0.051304|1.878858|1.699468|3.060754|1.561966|0.105040|0.120562|0.110860|0.118686|0.126562|0.135685|0.171973|0.177011|0.137597|0.141398|0.142754|0.122252|0.500000| |4.002681|5.221045|0.159264|4.130235|4.372970|5.447374|8.810856|6.828947|7.121999|17.532961|4.232349|8.306959|4.532434|3.006717|4.557807|4.539411|2.931203|2.979104|5.890153|4.558374|2.432506|2.096180|3.588689|2.612377|1.706136|0.045873|1.712261|1.556956|2.840972|1.467037|0.098680|0.115130|0.095720|0.101300|0.097822|0.124278|0.142572|0.212500|0.143377|0.175485|0.216471|0.143616|0.301596|0.500000| |3.413370|4.569494|0.137599|4.157742|5.073175|6.840789|8.772361|5.468413|6.982283|17.534881|5.164989|9.775651|5.578673|3.627029|5.435113|5.306133|3.601071|3.870881|8.194111|5.680882|3.043808|2.509175|4.199380|3.098048|1.970817|0.052501|1.956195|1.787737|3.285294|1.680611|0.086131|0.092517|0.084861|0.101164|0.098772|0.144345|0.212139|0.143083|0.123289|0.209728|0.172694|0.141590|0.303042|0.301833|0.500000| |3.567083|4.423878|0.109390|6.454398|8.812325|7.022350|4.588105|4.223648|3.905098|3.662670|5.884624|7.715572|8.327974|9.405732|13.107715|26.052762|4.303805|3.784964|7.112317|5.401087|2.646654|2.224780|3.803381|2.726579|1.746272|0.048088|1.631379|1.635471|2.917757|1.532660|0.100732|0.084097|0.094429|0.195301|0.157676|0.224995|0.174786|0.094575|0.120924|0.104415|0.089739|0.114399|0.101042|0.085863|0.098679|0.500000| |2.500016|2.945472|0.085955|3.517807|4.346880|3.547406|2.906635|2.647883|2.467758|2.934973|5.743985|8.844004|12.575524|7.240580|13.067460|6.652289|17.641438|8.952546|10.943175|13.192016|4.868295|4.000121|7.187140|4.357906|2.673140|0.076454|2.383647|2.362387|4.000681|2.006148|0.065127|0.062857|0.071261|0.087358|0.103581|0.089002|0.105468|0.065750|0.068615|0.069582|0.061540|0.065574|0.089329|0.070299|0.083893|0.113699|0.500000| |2.789479|3.352979|0.103432|3.822739|4.635392|3.753812|3.220589|2.939060|2.635668|3.444919|7.167759|12.973259|12.558846|5.739188|8.832520|6.128000|17.629429|8.964420|11.041268|13.038096|4.850180|4.021311|7.464581|4.294076|2.660429|0.075717|2.469951|2.285977|3.887447|1.925581|0.070299|0.070818|0.079949|0.090238|0.113259|0.089712|0.110043|0.073774|0.073503|0.073533|0.066534|0.068188|0.110912|0.081798|0.097363|0.102386|0.301370|0.500000| |1.961943|2.303490|0.068766|2.424810|2.922288|2.924424|2.665147|2.277060|2.422358|2.996592|3.539633|6.430853|5.258901|3.305382|5.703473|3.885332|4.776838|7.366324|13.130181|16.535166|17.595165|8.910623|11.418389|9.243177|4.615957|0.116030|4.240726|3.694692|6.672716|3.034070|0.050958|0.052131|0.053675|0.061230|0.065926|0.072385|0.093996|0.059535|0.058021|0.072693|0.062271|0.061567|0.087326|0.074237|0.094958|0.072193|0.117667|0.127079|0.500000| |1.843166|2.143533|0.062433|2.324035|2.817609|2.791464|2.455235|2.117331|2.268184|2.618060|3.288086|5.631217|5.200945|3.489249|6.410822|3.967791|4.726564|7.179827|12.520936|16.563516|17.607949|8.803863|10.625653|10.065977|4.739399|0.120258|3.878286|4.084633|7.343322|3.396346|0.048620|0.048461|0.050564|0.059874|0.063451|0.071229|0.089800|0.054700|0.055115|0.068122|0.057632|0.059076|0.074920|0.064805|0.081424|0.075076|0.126820|0.116391|0.302106|0.500000| |1.539508|1.743513|0.050877|1.835281|2.122562|2.128673|1.963490|1.733609|1.857598|2.118079|2.407399|4.273452|3.597391|2.444767|4.451161|2.926756|3.111690|3.980034|6.963557|8.818767|7.607862|9.346375|10.836209|26.035934|9.090119|0.181921|6.509178|7.423438|14.232941|5.313099|0.040706|0.041144|0.042338|0.047745|0.050337|0.055088|0.066284|0.045821|0.045346|0.055491|0.048454|0.048495|0.060291|0.054306|0.065106|0.056361|0.084764|0.082741|0.192867|0.224771|0.500000| |1.366763|1.518504|0.044670|1.554049|1.736472|1.746697|1.675974|1.510862|1.596651|1.839661|1.951396|3.578021|2.791583|1.882307|3.349212|2.332301|2.340816|2.762870|4.824663|5.767030|4.094617|5.148890|8.106971|9.408515|8.793027|0.173641|17.577251|6.805220|12.612555|4.864793|0.036002|0.037112|0.037688|0.040431|0.042789|0.045226|0.052985|0.040767|0.039409|0.047132|0.042648|0.041528|0.052575|0.048535|0.055711|0.045024|0.063032|0.065369|0.118410|0.106709|0.186054|0.500000| |1.286002|1.412497|0.041535|1.449156|1.597443|1.580757|1.515555|1.388842|1.435373|1.648267|1.794997|3.293805|2.580033|1.743814|3.120724|2.158083|2.172852|2.469463|4.195891|5.186358|3.452715|4.529190|7.966556|7.609886|8.800230|0.213128|17.540673|6.814392|9.998475|4.253385|0.033898|0.034908|0.035758|0.037771|0.040328|0.041111|0.047293|0.037504|0.036344|0.041870|0.038421|0.037594|0.047491|0.043602|0.049072|0.041657|0.059557|0.061449|0.095110|0.089268|0.136163|0.300839|0.500000| |1.452012|1.612737|0.047948|1.651078|1.837276|1.811749|1.736848|1.578776|1.622929|1.921557|2.111265|3.930695|3.027241|1.996684|3.526998|2.453332|2.603473|3.026929|5.079463|6.548946|4.478735|6.215126|11.088737|9.547221|8.841339|0.214293|17.579683|5.489932|8.613792|3.615726|0.037956|0.039378|0.040370|0.042547|0.045941|0.046470|0.054541|0.042562|0.040891|0.047382|0.043321|0.042095|0.055981|0.050477|0.057591|0.046798|0.069969|0.074735|0.127315|0.108198|0.160006|0.300146|0.301336|0.500000| |1.297265|1.433338|0.041388|1.515210|1.701380|1.676309|1.551785|1.411264|1.478483|1.632811|1.883918|3.317227|2.825174|1.979829|3.694082|2.391332|2.394534|2.764884|4.688233|5.880024|3.990273|5.087073|7.979899|9.686250|8.862870|0.220420|5.488558|17.505935|16.561422|7.279252|0.034618|0.034682|0.036022|0.039990|0.042130|0.044301|0.050714|0.037435|0.037441|0.043427|0.038855|0.039316|0.046505|0.042425|0.048760|0.046710|0.068443|0.064374|0.098530|0.116449|0.186111|0.138713|0.141060|0.123568|0.500000| |1.217068|1.335390|0.038724|1.391808|1.543140|1.528069|1.439951|1.317627|1.376752|1.529852|1.705233|3.048978|2.502060|1.738208|3.188099|2.134835|2.094020|2.381436|4.070584|4.970180|3.317828|4.216423|6.984250|7.720200|8.859013|0.212213|6.960619|17.502554|16.521295|7.248417|0.032405|0.032791|0.033797|0.036689|0.038686|0.040298|0.045882|0.035279|0.034876|0.040319|0.036547|0.036484|0.043604|0.040200|0.045546|0.041681|0.058882|0.057470|0.086571|0.092434|0.147116|0.172189|0.207433|0.141769|0.300304|0.500000| 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