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47 48 49 50 51 52 53 6 6 1 6 6 1 6 1 6 6 1 6 6 6 8 6 6 6 6 6 1 6 6 6 6 8 16 8 6 8 9 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 31.97207 15.99491 12.00000 15.99491 18.99840 12.00000 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7605.0049 10780.0909 12392.3647 0.99958 0.01459 0.02505 -0.01475 0.99987 0.00651 -0.02495 -0.00688 0.99966 1 0.01139 0.00803 0.00699 0.23731 0.16741 0.14563 34.48 61.72 80.76 96.03 101.28 169.62 183.17 218.64 256.97 257.78 268.24 318.44 332.74 335.34 364.33 391.76 395.49 410.09 427.44 440.10 455.20 489.58 494.02 513.30 523.51 528.29 544.07 567.30 599.42 617.12 629.22 663.07 670.25 703.77 719.59 728.42 767.51 775.76 799.98 812.10 827.65 854.70 860.23 891.46 908.56 919.83 945.98 1010.37 1028.72 1068.06 1086.91 1100.47 1188.39 1242.77 1259.16 1309.19 1311.19 1359.79 1374.39 1403.65 1418.66 1429.87 1447.72 1482.24 1493.48 1501.68 1520.73 1532.06 1541.78 1573.79 1603.25 1617.03 1622.26 1647.69 1661.05 1686.64 1692.44 1697.60 1727.90 1737.17 1755.30 1778.55 1784.12 1805.89 1826.43 1842.49 1857.86 1883.78 1893.41 1925.39 1939.28 1959.38 1977.13 2004.62 2022.43 2042.53 2055.55 2079.59 2101.92 2125.78 2128.97 2155.85 2174.77 2179.97 2184.70 2203.36 2209.18 2225.82 2245.05 2246.22 2250.69 2258.08 2272.93 2287.49 2298.68 2354.38 2357.03 2360.64 2361.40 2370.87 2372.39 2373.99 2398.45 2404.95 2589.52 2658.40 2705.95 2863.35 4579.26 4587.77 4590.43 4631.00 4645.69 4660.97 4663.23 4671.50 4673.14 4673.92 4692.46 4714.68 4716.20 4719.89 4735.51 4742.27 4747.29 4754.48 4764.15 4796.96 4854.95 4890.98 4918.04 5662.13 5943.01 0.467923 0.491340 0.492284 0.416770 -1705.148326 -1705.124909 -1705.123965 -1705.199479 2.532752D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@@]3([C@H](C[C@@]2([C@@]1(C(=O)[S-])O)C)O)F)C)F C44963167 RHF 6-31G(d) (6D,10F) C1 411.144163 |X|Y|Z| 50.918994 66.169466 42.304733 52.236668 17 6 17 |36.858105| |12.477379|36.858105| |8.968533|17.640825|0.500000| |7.415495|12.306959|0.248698|36.858105| |5.083967|7.940631|0.186286|12.484130|36.858105| |4.638464|7.309211|0.201474|9.113384|17.590090|0.500000| |3.750573|4.930183|0.122588|7.178682|12.412996|0.247064|36.858105| |3.665623|4.533199|0.108788|6.382814|8.848386|0.174667|17.611413|0.500000| |3.315080|4.124168|0.108231|5.979558|7.348044|0.182236|12.457720|0.251042|36.858105| |3.040670|3.807722|0.107081|5.037055|5.999888|0.180483|7.435730|0.153226|12.479807|36.858105| |2.611227|3.137737|0.088271|3.962950|4.516713|0.132423|5.610575|0.127154|8.852706|17.568132|0.500000| |2.955122|3.807996|0.109683|4.622646|6.104455|0.211339|6.856470|0.138353|7.507698|12.587947|0.248102|36.858105| |2.869279|3.667857|0.111525|4.128124|5.006039|0.182507|4.892769|0.106426|5.156714|7.753643|0.178201|14.391440|36.858105| |2.603582|3.264607|0.099482|3.426098|4.140279|0.146768|3.946607|0.090028|3.853599|4.954562|0.123046|7.749049|12.911457|36.858105| |2.400090|2.921293|0.090456|2.973380|3.399998|0.116187|3.197420|0.075386|3.174004|3.974537|0.102307|5.390377|8.130101|15.893641|73.516695| |2.501729|3.124740|0.091537|3.259472|4.138526|0.140842|4.067983|0.094126|3.712211|4.373745|0.109584|6.701852|7.626288|12.907951|14.443005|36.858105| |2.558908|3.212275|0.090583|3.489483|4.705086|0.153288|5.013092|0.114203|4.360888|4.890748|0.121406|7.614067|6.770993|7.807505|9.618070|14.425965|36.858105| |2.737938|3.471123|0.095919|4.090880|5.778958|0.181467|7.244700|0.151283|6.491558|7.365507|0.174325|12.477769|7.582276|6.425636|8.157397|7.558914|12.569061|36.858105| |3.056425|3.898110|0.101245|4.808239|7.541276|0.196159|12.348428|0.251880|7.599746|6.286389|0.144710|7.349248|5.107979|4.426913|6.159312|5.073240|7.279850|11.857922|36.858105| |3.073841|3.875799|0.098674|4.341349|6.519227|0.167731|7.472287|0.192131|4.893596|4.263503|0.102207|5.010942|4.069851|3.906630|5.634002|4.767634|6.557435|7.100081|12.257765|36.858105| |2.678586|3.294565|0.086474|3.559078|4.945899|0.136861|5.488014|0.140813|4.088715|3.803209|0.094350|4.643833|3.921479|3.993146|5.780884|5.247414|7.571946|6.892051|8.805758|17.601599|0.500000| |3.740418|4.972728|0.124262|5.062416|7.694215|0.202929|6.426261|0.161806|4.318116|3.903599|0.091444|4.595047|4.040419|3.968878|5.833672|4.669293|5.609890|5.519020|7.342948|12.379730|0.247032|36.858105| |5.210861|7.674740|0.167772|7.907490|12.378412|0.251345|7.452867|0.192953|4.826834|4.126368|0.094006|4.442408|3.906226|3.586977|5.393158|3.823012|4.327601|4.703510|6.271102|7.395277|0.151812|12.364174|36.858105| |7.319962|12.136437|0.246538|7.590195|7.837319|0.202059|4.944896|0.127966|3.799958|3.493853|0.081060|3.737810|3.568961|3.363557|5.279866|3.424715|3.576829|3.681198|4.271843|4.742037|0.110701|7.152294|12.034567|36.858105| |5.150652|7.205547|0.206136|5.171622|5.709547|0.176232|4.038622|0.101242|3.270620|3.225431|0.076072|3.671763|3.738282|3.785487|6.058955|3.881908|3.813328|3.617778|3.850785|4.336971|0.108983|6.524871|7.271098|12.094060|36.858105| |4.316907|5.252713|0.144542|4.019131|4.388986|0.128920|3.385720|0.087877|2.777821|2.718344|0.065795|3.070168|3.113486|3.249089|5.322033|3.443927|3.389956|3.131923|3.347166|3.933599|0.102360|5.735765|5.764582|8.149403|15.662442|73.516695| |4.228486|5.822163|0.199865|4.720059|5.221245|0.186447|3.871265|0.092658|3.347211|3.578231|0.084003|4.289615|4.822573|5.093777|8.308013|4.779557|4.268046|3.931912|3.769005|3.896602|0.101682|5.140659|5.286043|6.609736|11.049724|12.923073|388.023441| |7.064396|7.793877|0.167452|5.444281|5.275490|0.132935|3.896841|0.107636|3.108175|2.825582|0.067776|2.956596|2.830235|2.722584|4.384714|2.809245|2.934659|2.981296|3.471681|3.973632|0.095496|5.558483|7.759896|13.589025|8.033400|13.656104|34.022342|73.516695| |4.929774|5.930213|0.127158|6.350584|7.412079|0.152802|6.159583|0.196882|4.266178|3.457506|0.082100|3.489471|3.056579|2.813922|4.351226|2.993143|3.398486|3.743374|5.107486|6.029329|0.127697|7.477396|12.315484|7.601344|4.966037|7.956333|26.746756|12.999331|36.858105| |2.891493|3.450111|0.085696|3.882323|5.235905|0.126221|6.273812|0.195948|4.362833|3.599920|0.089330|3.869213|3.206076|3.046213|4.573856|3.546399|4.524302|5.010928|8.024926|13.494325|0.263159|7.773475|6.120020|4.112977|3.592529|6.018054|22.300450|6.639505|6.413308|73.516695| |2.610643|3.144869|0.081608|3.831339|5.172892|0.131941|8.166826|0.220102|6.660973|5.302405|0.136167|5.489620|4.034522|3.567104|5.183723|4.031166|5.494227|7.982936|13.712665|8.160378|0.194790|5.131541|4.582526|3.357622|3.034723|4.867349|21.024869|5.151976|4.274785|13.780688|97.533100| |2.274850|2.743812|0.075719|3.199317|4.082212|0.120317|5.218712|0.122495|5.397839|6.090022|0.174837|7.694962|5.582989|4.967800|6.916812|5.622566|7.847808|12.220934|7.381774|5.132318|0.147748|3.960667|3.487582|2.848811|2.793945|4.456520|21.334069|4.306720|3.021043|7.489204|17.201764|36.858105| |3.296923|4.092497|0.120067|5.372535|5.505269|0.169836|5.662890|0.125266|8.027078|13.836600|0.269336|8.073210|7.108416|4.599116|6.970123|3.812146|3.945765|5.106135|4.590933|3.502882|0.087438|3.450458|3.827832|3.497217|3.238035|4.790817|26.322119|5.018600|3.216217|5.376633|8.802395|4.305640|97.533100| |17.495957|8.848042|0.216039|6.812475|4.528129|0.117092|3.505297|0.094691|3.270074|3.038965|0.073103|2.868937|2.805766|2.504585|4.144771|2.357518|2.395223|2.593699|2.836074|2.761309|0.067529|3.222937|4.279481|5.391855|4.194426|6.320936|26.827069|8.958877|4.071546|4.631253|5.540342|2.191184|7.676373|0.500000| |17.579957|8.786221|0.214367|5.427497|4.214418|0.111709|3.205429|0.086700|2.846935|2.680452|0.064869|2.670971|2.651441|2.475520|4.125093|2.387757|2.402829|2.500001|2.735134|2.813333|0.069557|3.459716|4.527697|6.668839|5.280535|8.227929|30.186357|12.719418|4.247308|4.694270|5.291829|2.094210|6.501000|0.300944|0.500000| |17.563943|8.735013|0.173772|6.659734|4.812253|0.116153|3.720918|0.105642|3.239209|2.869873|0.069211|2.760797|2.621182|2.387324|3.892958|2.340752|2.439215|2.628008|3.021551|3.084917|0.074068|3.692460|5.185246|6.591000|4.505275|7.058664|25.656887|12.929445|5.549870|5.349209|5.923457|2.212328|6.806354|0.300677|0.302668|0.500000| |6.226428|8.702821|0.228230|17.564172|8.723992|0.220628|6.264132|0.149824|6.241869|5.667657|0.122337|4.853020|4.433079|3.519969|5.488710|3.201314|3.351239|3.980642|4.353949|3.749691|0.088381|4.156342|5.641294|5.606695|4.398907|6.185344|31.590341|7.598602|4.695577|5.941853|8.023465|3.184431|15.406550|0.181494|0.132897|0.149821|0.500000| |7.145510|8.675465|0.176090|17.500068|8.753106|0.175384|6.596329|0.187366|5.624076|4.409224|0.100689|3.909486|3.443945|2.915456|4.557271|2.829926|3.073004|3.612422|4.404219|4.037757|0.091839|4.497104|6.815793|6.225416|4.269318|6.279918|26.849368|9.146048|6.831859|6.870858|8.387942|2.954710|10.279441|0.186587|0.142407|0.206715|0.302214|0.500000| |3.581625|4.320445|0.112122|6.613599|6.700942|0.160982|8.797224|0.213980|17.588783|8.969586|0.196271|5.675781|4.396339|3.359778|5.095503|3.168427|3.561834|4.803988|5.505877|4.050767|0.095055|3.797856|4.497982|3.735633|3.135437|4.735948|22.565269|5.518878|4.152378|6.697347|11.253845|4.150612|18.125928|0.101076|0.083603|0.097528|0.206223|0.183256|0.500000| |2.846830|3.393448|0.088968|4.578033|5.449697|0.136813|8.931931|0.224396|17.563899|8.892806|0.232431|6.102557|4.353671|3.422371|5.090204|3.391699|4.051772|5.959198|7.024151|4.592188|0.109635|3.828184|4.069226|3.226334|2.826760|4.392769|20.349960|4.877338|3.811160|7.702585|17.133397|5.722840|13.488012|0.078050|0.069089|0.078740|0.129689|0.126093|0.304004|0.500000| |2.882410|3.612444|0.112956|4.036098|4.492063|0.158176|4.269430|0.095761|4.729886|7.148239|0.170511|9.103437|17.767292|8.780900|13.097491|5.517720|4.906137|5.451707|4.153662|3.404650|0.090234|3.458474|3.504682|3.347002|3.478786|5.155437|32.316109|4.775765|2.812304|4.971247|7.714792|4.439804|18.273003|0.080185|0.074047|0.072198|0.126630|0.093603|0.119177|0.110737|0.500000| |2.307839|2.816029|0.082505|2.847457|3.492330|0.114846|3.383898|0.081152|3.082979|3.509425|0.089918|4.865894|5.505324|8.741497|13.032499|17.734851|9.081314|5.441780|4.119463|4.146905|0.130615|4.171269|3.389766|3.133653|3.662145|6.014857|31.627438|4.702944|2.721263|5.698295|7.713538|4.490307|7.112413|0.060242|0.062212|0.060175|0.077202|0.069691|0.074975|0.079562|0.122444|0.500000| |2.377702|2.915798|0.080730|3.117914|4.120915|0.126420|4.451905|0.107217|3.792811|3.995642|0.102058|5.475344|4.900646|5.588930|7.710721|9.238722|17.734293|8.625394|6.620008|6.955746|0.266724|5.556825|4.060226|3.329657|3.535142|5.818946|26.562973|5.025916|3.321598|8.688148|12.299894|6.861492|7.396958|0.061422|0.062511|0.063917|0.081799|0.078297|0.087668|0.101396|0.106752|0.220228|0.500000| |3.590534|4.854368|0.129880|4.749568|6.950132|0.218746|5.615946|0.133398|4.093114|3.986268|0.093077|5.030823|4.665858|4.839964|6.969620|5.904080|6.735033|5.901157|6.567643|8.904040|0.221884|17.605714|8.838877|6.761909|7.564679|11.301460|46.599181|8.951112|5.484668|10.117055|10.298973|4.073644|8.037413|0.087095|0.094174|0.094860|0.113282|0.112399|0.099705|0.099673|0.108265|0.145426|0.176215|0.500000| |3.462438|4.312675|0.107864|4.159676|5.526510|0.145753|4.829301|0.130138|3.505636|3.194588|0.077205|3.664362|3.334410|3.379834|5.151798|3.990436|4.606546|4.332509|5.429920|8.890035|0.214222|17.492367|8.705636|6.326207|6.063064|10.816687|32.072088|10.083437|6.908438|12.806487|9.642612|3.364249|6.492710|0.082290|0.091657|0.096854|0.096449|0.106932|0.088066|0.089136|0.081172|0.104438|0.134319|0.305139|0.500000| |5.499468|6.062683|0.145141|4.450455|4.531575|0.120080|3.478649|0.094957|2.812283|2.617354|0.063429|2.802020|2.728307|2.702317|4.395004|2.827328|2.911833|2.860803|3.250585|3.814643|0.094703|5.401241|6.480812|10.121274|8.803353|18.703246|34.986927|35.424551|5.856641|6.296640|6.135675|2.337082|5.852338|0.116605|0.165170|0.151408|0.101770|0.115147|0.076894|0.069777|0.071581|0.075393|0.078838|0.141523|0.163044|0.500000| |4.055667|4.752802|0.107373|5.594895|6.786528|0.139814|6.926536|0.259648|4.681679|3.599933|0.086540|3.546518|3.009976|2.737544|4.205928|2.934523|3.427220|3.919178|5.708392|6.514774|0.134337|6.623952|8.654131|5.493190|4.022236|6.513015|23.357787|9.191395|17.649332|14.223118|11.405185|3.242187|7.282240|0.098285|0.097469|0.125457|0.121483|0.173844|0.124427|0.120510|0.076427|0.073574|0.094085|0.136281|0.166910|0.122815|0.500000| |6.051081|6.602006|0.134171|6.928411|6.562894|0.137704|5.321342|0.168790|4.020229|3.271041|0.078099|3.188852|2.844602|2.589504|4.071233|2.673549|2.954564|3.267376|4.210168|4.569966|0.102131|5.457499|8.704654|7.306011|4.609422|7.348059|25.201964|13.604348|17.630846|8.510720|8.186598|2.699322|7.110369|0.135445|0.137739|0.209693|0.139664|0.233173|0.114792|0.099184|0.074597|0.067835|0.079196|0.123057|0.141971|0.158726|0.302374|0.500000| |4.347576|4.917651|0.110355|4.802321|5.446347|0.124269|4.720684|0.146069|3.480809|2.943233|0.071467|3.038139|2.727224|2.592902|4.065855|2.805399|3.149555|3.314433|4.329256|5.480959|0.123067|6.957789|8.783318|6.700868|4.803970|8.327785|25.035339|13.573275|17.577680|10.801583|8.437898|2.737544|6.190664|0.099562|0.110319|0.136352|0.104915|0.139622|0.093553|0.088847|0.069752|0.072554|0.087859|0.143479|0.211634|0.181389|0.301925|0.306144|0.500000| |2.957185|3.468045|0.085203|3.732371|4.822597|0.116651|5.203983|0.161838|3.743443|3.159705|0.078539|3.391212|2.913101|2.817731|4.305014|3.259777|3.982430|4.183727|6.015915|9.873428|0.216784|7.888132|6.229232|4.300277|3.732661|6.450835|22.184115|7.270043|7.070550|35.809715|12.609729|3.534351|6.182071|0.072863|0.075901|0.086586|0.088069|0.104062|0.093096|0.101494|0.071585|0.083805|0.119766|0.155456|0.236991|0.108907|0.230780|0.141976|0.208376|0.500000| 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