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1570.75 1581.61 1590.85 1611.10 1631.86 1642.71 1650.73 1663.27 1670.49 1688.59 1715.86 1725.86 1733.23 1754.01 1769.02 1776.57 1808.80 1812.63 1824.98 1840.15 1857.97 1873.98 1888.17 1906.69 1920.32 1931.43 1940.50 1951.85 1959.20 1972.49 1994.79 2005.52 2023.97 2038.37 2045.64 2062.75 2067.03 2093.67 2113.48 2124.62 2135.85 2152.47 2172.44 2192.87 2209.78 2222.70 2225.93 2239.48 2252.53 2255.86 2267.85 2269.25 2270.83 2301.18 2321.40 2331.19 2341.29 2347.59 2364.58 2368.56 2369.53 2375.64 2382.34 2383.49 2388.02 2390.91 2404.93 2410.92 2656.29 2712.94 2861.50 2920.31 4629.12 4635.87 4637.72 4643.16 4651.80 4657.92 4662.33 4671.70 4691.15 4699.27 4706.90 4715.01 4721.93 4728.06 4733.55 4735.34 4749.55 4758.96 4759.64 4774.76 4778.22 4788.65 4811.07 4820.46 4825.05 4860.76 4875.81 4915.71 5924.22 5932.78 0.556590 0.584171 0.585116 0.501220 -1573.704714 -1573.677133 -1573.676189 -1573.760084 2.813852D-04 MUNgauss RevisionA2.1 retrievium 04-Feb-2021 DUDE C[C@]12C[C@H]([C@@]3([C@H]([C@H]1C[C@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O C04544802 RHF 6-31G(d) (6D,10F) C1 452.201045 |X|Y|Z| 47.098970 39.639145 98.705211 56.906069 20 6 8 18 2 |36.858105| |12.367802|36.858105| |7.548944|12.243773|36.858105| |5.252562|7.236548|12.418836|36.858105| |4.451586|5.449262|8.969699|17.605538|0.500000| |5.331523|6.485096|7.567401|12.461985|0.246677|36.858105| |5.551221|7.076215|6.229247|7.512267|0.152533|12.311145|36.858105| |5.454349|5.927717|5.054992|5.648075|0.126314|9.107851|17.563798|0.500000| |7.373257|11.889567|7.194266|6.539531|0.133468|7.231618|12.057643|0.246692|36.858105| |7.519325|8.852839|5.484401|4.927260|0.108588|5.708228|8.948993|0.244510|17.638960|0.500000| |4.974067|7.376156|5.453478|5.107597|0.110313|4.997983|7.023931|0.154251|11.979207|0.247999|36.858105| |5.085335|8.094325|6.329500|5.215187|0.115150|4.455870|5.239452|0.118697|8.037067|0.173582|12.658207|36.858105| 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|17.584515|8.679082|5.459582|4.191288|0.100100|4.397862|4.950934|0.141559|6.758091|0.224130|4.869413|4.775072|0.117728|6.776144|8.865180|3.802190|6.852242|3.120386|3.336433|7.763263|11.940482|6.788599|11.886415|3.657811|2.990649|0.082175|2.858532|2.424249|2.250492|3.528679|2.436344|2.877986|3.294246|3.180737|5.711628|11.337747|6.295431|0.303275|0.500000| |17.543858|8.770194|6.982437|4.706846|0.117444|4.462315|4.347128|0.117444|5.388654|0.147857|4.111880|4.497448|0.119910|6.578637|10.090880|3.991936|6.601188|3.428689|3.419709|6.041304|8.436677|6.167267|9.477190|3.262463|2.764665|0.074566|2.798761|2.422723|2.331092|3.661503|2.604532|3.089263|3.331895|3.116114|5.300727|12.078091|6.650566|0.303191|0.301637|0.500000| |7.794159|8.837100|17.601846|8.978019|0.232659|6.576942|5.154353|0.126148|5.572381|0.130291|4.265986|4.781175|0.148352|5.853582|9.596944|4.036680|6.708704|3.881301|3.197291|4.350432|6.461933|3.967375|6.003243|3.815421|3.283275|0.084911|3.596576|3.112527|3.086692|4.726021|3.623157|4.458268|4.547704|3.803911|6.157917|16.983173|10.198165|0.210318|0.150433|0.227009|0.500000| |5.818855|8.714539|17.595052|8.944575|0.209558|5.562482|4.875696|0.111979|5.739792|0.126137|5.097991|6.702193|0.241610|7.512035|13.695469|5.740343|9.168329|5.822754|4.048280|4.760802|6.914622|4.113039|5.873438|3.932934|3.256996|0.081197|3.501384|3.127728|3.064798|4.784342|3.396627|3.890630|4.017696|3.229626|6.330884|11.566277|13.075395|0.141740|0.127133|0.162211|0.306700|0.500000| |4.524022|5.889997|4.333990|4.016220|0.090953|4.082131|5.632442|0.137241|8.655822|0.238041|17.683389|8.794281|0.176785|6.708448|8.399568|4.704988|11.766470|3.726492|3.911253|6.551821|14.297868|4.302830|6.823259|5.444703|3.812210|0.097404|3.266533|2.805993|2.436912|3.865339|2.418505|2.695603|3.230859|2.888874|7.813271|8.077307|7.619587|0.111073|0.132011|0.104889|0.099968|0.113648|0.500000| |4.044185|5.629818|4.808074|5.005070|0.109442|4.925185|6.794784|0.145666|8.434148|0.181944|17.716812|8.904420|0.229240|5.718908|7.806761|4.498628|11.039811|3.962530|3.522835|4.656887|8.636357|3.409820|5.340184|7.818968|4.933623|0.115656|4.193956|3.588550|3.012419|4.716509|2.903773|3.198927|3.911893|3.256469|10.182198|8.761989|10.913841|0.104219|0.108291|0.095794|0.105948|0.127348|0.302475|0.500000| |3.241542|3.915496|4.230884|3.508553|0.092309|2.815544|2.765150|0.068064|3.251388|0.080328|3.536167|4.887478|0.147542|4.895152|12.830252|8.868467|10.099585|17.575278|6.863361|3.878101|5.786346|3.727195|5.206491|2.550723|2.201297|0.055912|2.264840|2.157579|2.133895|3.555223|2.225247|2.342934|2.372009|2.048999|4.634660|5.988277|6.504210|0.078899|0.082758|0.094657|0.106279|0.152047|0.088333|0.091822|0.500000| |2.880674|3.557054|3.671073|3.267948|0.083981|2.697606|2.750824|0.067131|3.224884|0.079506|3.812791|5.240543|0.155976|4.501144|10.122304|8.869391|12.446702|17.583216|6.971448|3.667280|5.784428|3.312049|4.768977|2.661282|2.275510|0.057156|2.291770|2.204133|2.135887|3.587240|2.154330|2.235700|2.310437|1.987988|4.912408|5.543932|6.509212|0.071115|0.075452|0.080323|0.089152|0.124236|0.096060|0.102855|0.300006|0.500000| |3.523622|4.663287|5.299792|4.594669|0.116227|3.480576|3.419273|0.080723|4.009023|0.093828|4.545798|6.666097|0.240427|5.647929|12.704261|8.810116|12.639122|17.602334|5.510289|4.046951|6.175615|3.533658|5.027514|3.203885|2.696795|0.066641|2.790455|2.651544|2.584820|4.252126|2.657355|2.796852|2.874650|2.386049|5.658779|6.991236|9.336942|0.086806|0.088099|0.097837|0.121712|0.201242|0.106452|0.121942|0.301393|0.301157|0.500000| |3.471266|3.942131|3.382665|2.801273|0.069988|2.525653|2.749275|0.070367|3.523283|0.095120|4.101916|5.359296|0.123610|5.804012|12.341753|8.856720|13.176729|5.519571|17.618888|6.452904|9.866879|6.276597|8.236867|2.536332|2.117716|0.055274|2.037702|1.880500|1.778128|2.935676|1.821561|1.963060|2.106798|1.912064|4.479140|5.493890|5.074539|0.080871|0.099492|0.096893|0.085168|0.102698|0.117233|0.098228|0.139967|0.142895|0.123513|0.500000| |2.866047|3.338721|3.099223|2.670924|0.067858|2.352064|2.501270|0.063147|3.053911|0.079801|3.631353|4.772593|0.120031|4.544034|10.046480|8.903095|12.626898|7.019045|17.581965|4.346656|6.944136|4.111895|5.823771|2.385168|2.025418|0.052215|1.974888|1.862595|1.777601|2.972775|1.800688|1.901327|2.006990|1.795259|4.364033|5.006752|5.026175|0.069133|0.079208|0.080171|0.077581|0.097500|0.099811|0.092561|0.171909|0.212934|0.142843|0.302527|0.500000| |3.229053|3.627130|3.390004|2.775996|0.071394|2.418061|2.507121|0.063895|3.077569|0.080918|3.393209|4.495498|0.115117|4.969446|12.669595|8.861352|10.211931|6.820709|17.576324|4.789642|7.057210|5.125655|6.816991|2.299005|1.966449|0.051156|1.948156|1.823686|1.764349|2.933500|1.828546|1.953684|2.037111|1.834044|4.152686|5.309337|4.979078|0.076288|0.088367|0.094622|0.087519|0.108079|0.091685|0.084144|0.202094|0.169425|0.139695|0.299265|0.300255|0.500000| |4.491290|4.483314|3.617382|2.857930|0.071709|2.651404|2.863688|0.075758|3.719182|0.105850|3.807815|4.584377|0.107634|6.194020|11.946440|5.645670|8.696623|4.030836|6.513071|8.942093|11.842045|17.546584|16.459147|2.501474|2.103460|0.056087|2.032561|1.841879|1.749768|2.857884|1.834679|2.022501|2.175542|2.025571|4.333750|6.087870|4.841945|0.099786|0.136569|0.131492|0.095796|0.104058|0.109162|0.088234|0.110269|0.098514|0.099158|0.233849|0.135783|0.180187|0.500000| |6.626687|5.853846|4.620237|3.395670|0.085322|3.125800|3.264992|0.086754|4.250820|0.119739|3.905782|4.659875|0.114618|7.203432|13.328915|5.119061|7.806680|3.933961|4.899177|8.831051|10.591134|17.587352|16.437139|2.703998|2.278605|0.060965|2.244349|2.006749|1.922874|3.102649|2.065611|2.326981|2.490187|2.319293|4.575738|7.504204|5.423523|0.136016|0.193202|0.221204|0.128496|0.128545|0.106131|0.089775|0.110307|0.092206|0.102274|0.147808|0.106560|0.140204|0.303161|0.500000| |4.442970|3.793762|3.073899|2.511384|0.064030|2.458040|2.645728|0.073551|3.270487|0.099018|3.086916|3.321518|0.081278|4.285156|7.314164|3.461484|5.786598|2.787932|3.652909|5.949376|9.495950|9.889494|35.779845|2.278059|1.964177|0.053807|1.890468|1.700214|1.617077|2.635357|1.711368|1.905450|2.054743|1.992235|4.012406|5.912534|4.121045|0.103058|0.148008|0.131326|0.085674|0.083299|0.089887|0.073055|0.077225|0.069836|0.072609|0.117924|0.085712|0.102750|0.231009|0.226222|0.500000| |3.646097|4.739462|4.647806|5.906674|0.129385|6.549530|8.770956|0.174490|6.725807|0.147667|7.058344|5.212833|0.158687|4.136330|6.049424|3.331281|7.102925|3.189564|2.696824|3.425917|6.172249|2.727882|4.409222|17.682625|9.148632|0.176140|7.105848|5.583679|4.181176|6.225199|3.836016|4.241524|5.682683|4.326966|17.230801|10.186836|13.796929|0.101574|0.094100|0.086997|0.105527|0.117184|0.153543|0.272239|0.077425|0.082980|0.101453|0.073948|0.071402|0.067503|0.070096|0.074632|0.061686|0.500000| |3.659920|4.385016|3.869016|4.411925|0.100652|5.452421|8.831918|0.218279|6.824473|0.176328|6.673907|4.477764|0.121721|3.828531|5.438743|2.949338|6.294578|2.698881|2.497439|3.472171|6.650701|2.746545|4.617552|17.560954|8.937358|0.214943|5.599990|4.326266|3.333119|5.071597|3.143860|3.546355|4.825430|4.306007|16.549449|9.596026|8.547366|0.103586|0.099728|0.085015|0.092330|0.095426|0.170097|0.219724|0.066727|0.070629|0.081813|0.070836|0.065818|0.062589|0.069635|0.073401|0.063998|0.302549|0.500000| |2.392788|2.736609|2.970638|3.853424|0.104007|4.223935|3.978333|0.100024|3.135040|0.077850|3.033695|2.720713|0.083329|2.425960|3.919815|2.164045|4.204499|2.213393|1.857062|2.121096|3.754991|1.850995|3.079135|5.000401|7.015542|0.154905|9.094418|17.760961|8.750902|13.067555|5.490127|4.883192|5.463692|4.372871|18.112673|7.513326|7.891278|0.069746|0.061696|0.060830|0.075403|0.077547|0.075101|0.096286|0.056741|0.059139|0.069440|0.050250|0.050200|0.048442|0.048499|0.051918|0.044630|0.146752|0.116558|0.500000| |2.519169|2.737284|3.329133|4.322465|0.146399|4.235698|3.244620|0.083711|2.719750|0.067655|2.443599|2.409944|0.075380|2.341415|3.974647|2.087971|3.753919|2.203385|1.794036|2.013191|3.394571|1.848880|3.051856|3.147610|3.518311|0.090154|4.865966|5.488100|8.730833|13.092197|17.721399|9.066814|5.454780|4.412436|7.044994|8.691184|7.245750|0.075415|0.062091|0.067522|0.092951|0.087040|0.060173|0.070722|0.059484|0.056953|0.069560|0.047753|0.047517|0.048593|0.048161|0.054197|0.045051|0.088729|0.074392|0.122009|0.500000| |3.496678|3.676448|4.607581|6.181155|0.217733|6.805127|4.427975|0.116568|3.550353|0.087967|2.922201|2.846149|0.088013|2.896181|4.749388|2.374938|4.256345|2.412828|2.015705|2.468582|4.112757|2.256045|3.734013|3.793416|4.043926|0.106892|5.477365|4.876703|5.556528|7.666282|9.153710|17.688836|8.662766|6.930889|7.359724|15.857939|8.458593|0.111180|0.082872|0.092247|0.136236|0.109867|0.071189|0.081438|0.065148|0.060632|0.075789|0.054301|0.052153|0.054607|0.057175|0.067123|0.054605|0.100996|0.087823|0.106310|0.217483|0.500000| |2.937286|3.028628|3.219231|4.010769|0.111143|5.457129|4.604548|0.137168|3.361059|0.088391|2.805592|2.504998|0.073650|2.466449|3.885977|2.008311|3.773435|1.970026|1.750218|2.228477|3.920971|1.994563|3.427008|4.441395|5.815648|0.184387|7.241682|5.735103|5.110632|7.119759|5.589659|6.973568|8.786494|17.582409|10.027306|11.677294|6.433445|0.093828|0.074926|0.073622|0.088407|0.077690|0.071082|0.080392|0.052036|0.050935|0.060216|0.048345|0.045910|0.046557|0.050581|0.056966|0.049747|0.106876|0.106091|0.129298|0.125709|0.166739|0.500000| |3.679086|3.728603|3.710832|4.462769|0.114429|6.902739|6.563284|0.229846|4.391606|0.118987|3.417852|2.921843|0.083777|2.918412|4.415533|2.244311|4.281599|2.135492|1.946213|2.667926|4.757426|2.335548|4.049694|5.705330|6.770103|0.238113|6.714323|4.751187|3.995103|5.726386|4.292087|5.583925|8.605892|17.609348|10.555487|15.298969|6.937018|0.121610|0.094740|0.087993|0.100331|0.086331|0.086966|0.095544|0.055906|0.054727|0.064819|0.054484|0.050506|0.051331|0.058135|0.066103|0.057883|0.124845|0.137624|0.111915|0.098936|0.142456|0.301405|0.500000| 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