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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 6 6 7 1 6 6 8 8 6 6 6 8 6 1 6 7 6 6 6 6 6 8 16 8 8 6 6 6 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 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 1.00783 1.00783 1.00783 1.00783 12901.5683 22978.7420 30641.1342 0.99998 0.00266 -0.00484 -0.00261 0.99994 0.01063 0.00487 -0.01061 0.99993 1 0.00671 0.00377 0.00283 0.13989 0.07854 0.05890 11.24 20.75 33.53 37.61 50.17 61.45 70.13 81.70 96.85 106.30 124.56 141.30 162.97 190.85 208.79 224.36 238.91 242.87 256.49 261.16 277.22 298.08 339.94 340.45 356.46 366.42 387.36 395.89 401.95 433.00 440.69 450.60 471.12 489.84 516.69 526.35 539.36 551.14 584.77 631.49 642.60 668.04 673.50 740.64 751.00 808.22 840.78 884.50 905.85 919.86 927.38 950.06 954.10 991.63 1001.23 1013.91 1053.82 1061.49 1128.98 1149.32 1179.66 1186.51 1219.34 1228.37 1233.82 1240.24 1278.06 1311.67 1326.62 1365.00 1366.09 1399.40 1416.95 1455.87 1499.96 1518.16 1563.14 1566.97 1572.89 1586.92 1589.10 1589.78 1604.27 1640.70 1659.77 1679.56 1689.47 1690.82 1721.14 1726.54 1733.66 1750.66 1762.88 1771.04 1805.27 1828.69 1858.22 1861.38 1866.82 1881.80 1883.91 1914.52 1917.03 1927.61 1942.21 1967.75 1982.56 2037.57 2073.79 2077.99 2083.67 2095.22 2098.66 2133.19 2179.49 2215.56 2242.61 2252.76 2264.47 2265.32 2275.12 2285.05 2313.62 2333.35 2346.06 2347.44 2351.78 2357.94 2360.86 2361.23 2370.61 2373.64 2376.54 2385.47 2386.65 2392.56 2427.77 2443.88 2445.51 2545.70 2548.28 2592.51 2602.07 2806.27 2860.28 4627.10 4632.07 4644.83 4657.02 4682.39 4703.42 4716.61 4723.11 4734.51 4739.96 4769.17 4773.87 4801.00 4804.57 4809.81 4818.28 4818.97 4888.58 4900.42 4918.89 4919.70 4923.41 4944.83 4988.29 5007.33 5624.74 0.506269 0.537174 0.538118 0.439366 -1915.949444 -1915.918538 -1915.917594 -1916.016346 3.312158D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE Cc1c(c([nH]c1C(=O)OC)C)C(=O)[C@H](C)N(Cc2ccco2)S(=O)(=O)c3ccc(cc3)OC C36003885 RHF 6-31G(d) (6D,10F) C1 474.146073 |X|Y|Z| 104.917052 75.802472 40.001035 68.265335 21 6 7 8 16 17 2 1 1 |36.858105| |12.680949|36.858105| |7.245896|13.254014|36.858105| |5.094738|8.358658|13.689680|36.858105| |5.172246|8.581362|8.676619|14.291605|53.358707| |4.151884|6.010071|6.031938|9.186777|26.082709|0.500000| |7.430783|13.967327|8.494814|8.520670|18.785895|0.251891|36.858105| |5.885730|7.387764|5.161381|5.276820|10.505055|0.195463|13.020011|36.858105| |6.024920|6.204740|4.324757|4.137652|7.237843|0.135813|8.041816|15.999073|73.516695| |4.214034|5.236147|4.267157|4.803711|9.814113|0.224094|8.258512|14.284504|15.269906|73.516695| |3.439301|3.895197|3.261884|3.538955|6.391383|0.143617|5.250960|8.129437|12.870737|23.887649|36.858105| |3.663604|5.052151|7.154936|12.669053|10.606838|0.197168|5.222014|3.882480|5.658868|6.810086|3.001485|36.858105| |6.047103|7.428150|12.909103|7.352107|7.124121|0.115838|5.206312|3.760096|6.011589|5.716716|2.615637|5.661198|36.858105| |6.548316|6.544657|8.168558|5.255735|5.766986|0.096796|4.533695|3.478762|5.818934|5.207936|2.446946|4.218204|15.875830|73.516695| |4.120858|4.863701|7.320590|6.017869|5.844796|0.101297|3.957431|3.041150|4.869265|4.873562|2.281697|5.820019|12.425784|14.326386|36.858105| |3.704888|4.575389|6.969162|6.798619|6.275051|0.110777|3.967214|3.044545|4.775097|5.014101|2.331346|7.738540|8.864987|10.674909|17.789363|0.500000| 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|2.538648|2.441661|2.478303|2.254284|2.898278|0.054959|2.213521|2.037419|3.598565|3.317457|1.710822|2.109258|2.656941|5.241825|2.398249|0.064221|2.047697|3.507966|2.522252|2.128947|1.942455|1.728456|1.752104|3.506165|20.061716|4.534387|4.732760|3.798499|3.989332|5.259732|8.012986|6.732083|4.523191|24.144593|36.858105| |17.593068|8.919356|6.361062|4.566288|6.110088|0.102706|5.912458|4.883971|8.956485|6.564314|3.095016|3.427575|5.894908|12.562179|4.007408|0.099748|3.526721|4.785373|3.331958|2.718571|2.328169|2.093616|2.228889|4.667430|21.933481|4.529224|5.416235|3.343145|2.883616|2.823590|3.161237|3.787747|3.935235|5.076914|2.946808|0.500000| |17.663178|8.923076|5.461997|4.336701|6.446492|0.110209|7.048166|6.686472|14.023003|8.099422|3.825777|3.232482|4.542858|8.501049|3.375675|0.086582|3.203369|3.929239|2.744971|2.362487|2.068741|1.905723|2.031815|4.145805|18.017886|3.832478|4.556081|2.615444|2.302224|2.243906|2.451296|2.834605|2.954156|4.032212|2.352153|0.300280|0.500000| |17.588099|8.911438|6.576786|4.614421|6.061425|0.101496|5.773026|4.704552|8.536317|6.387600|3.010508|3.461490|6.249569|12.589866|4.351968|0.104489|4.213819|4.946711|3.537800|2.968651|2.506695|2.291966|2.494488|5.264296|21.203431|4.459953|5.179967|3.015304|2.629311|2.499263|2.660087|3.054360|3.302138|4.265189|2.401328|0.304577|0.299936|0.500000| |2.954341|3.377841|2.968363|3.313438|5.860846|0.138360|4.424353|5.931573|9.208838|16.916373|17.657265|2.932081|2.414831|3.984545|2.156906|0.061993|2.086787|2.557848|1.710750|1.573060|1.483142|1.385336|1.407673|2.698519|12.780954|2.829443|3.492786|1.766569|1.575343|1.527197|1.638258|1.855630|1.943275|2.747338|1.614066|0.074929|0.088626|0.073244|0.500000| |3.386865|3.700560|3.076544|3.251618|5.671379|0.122996|4.775675|7.202152|12.842622|16.434992|17.640123|2.762427|2.508353|4.206180|2.197520|0.061674|2.163954|2.595282|1.764098|1.621136|1.511369|1.421401|1.463256|2.818972|12.682949|2.808624|3.394258|1.761144|1.578193|1.533647|1.643322|1.851550|1.930888|2.762518|1.621903|0.083326|0.106998|0.084073|0.298576|0.500000| |3.384356|3.700243|3.075164|3.251428|5.674607|0.123350|4.776063|7.202328|12.846906|16.433865|17.639687|2.765471|2.509063|4.248055|2.172502|0.061321|2.070711|2.601233|1.756206|1.593110|1.484689|1.383167|1.416437|2.741224|12.991167|2.859078|3.500211|1.842390|1.647724|1.618451|1.762634|2.006006|2.061465|2.980506|1.778567|0.086873|0.105861|0.081211|0.298567|0.300311|0.500000| |3.382516|4.462136|6.143639|8.854979|8.360749|0.158920|4.495577|3.467109|5.171084|6.083247|2.751848|17.564720|5.319054|7.083849|6.088990|0.229214|5.608772|5.976904|3.395946|3.099167|2.970076|2.576509|2.496358|4.879551|28.253237|5.827058|8.797734|3.195326|2.612371|2.289895|2.312237|2.685523|3.256351|3.574694|1.944305|0.086827|0.083403|0.092062|0.075016|0.071967|0.069895|0.500000| |3.267003|4.387554|5.482088|8.946565|10.270751|0.225941|4.905973|3.872156|5.575222|7.209157|3.184652|17.573372|4.358143|6.169455|4.373003|0.150594|3.846560|4.734607|2.786189|2.509249|2.408038|2.117534|2.061807|4.006466|24.251915|5.033081|7.714466|2.965032|2.439717|2.198761|2.281770|2.692580|3.178041|3.570590|1.983933|0.085104|0.082775|0.084647|0.088718|0.079990|0.080748|0.302594|0.500000| |3.429893|4.507876|6.382286|8.842012|8.050982|0.150250|4.426464|3.394446|5.100165|5.883677|2.671735|17.614581|5.729272|7.704307|6.212538|0.247727|4.711754|6.604286|3.558793|3.080118|2.929483|2.469788|2.376767|4.715629|35.195363|6.757789|12.794858|4.018278|3.118196|2.706819|2.776083|3.353128|4.256859|4.194665|2.276106|0.092538|0.083347|0.090239|0.072499|0.068307|0.069967|0.301445|0.302137|0.500000| |3.122533|3.505344|4.488964|4.198030|4.541778|0.083230|3.078372|2.520592|4.097211|4.165042|2.007086|4.401147|5.528028|8.141982|8.818297|0.216774|17.609483|9.547067|5.993099|6.357335|5.830527|4.825917|4.703248|9.578761|33.720773|7.568221|8.074871|3.496622|2.993294|2.516158|2.388430|2.618538|3.175535|3.659675|1.912842|0.081907|0.075366|0.094533|0.053474|0.054776|0.052452|0.146023|0.099770|0.121367|0.500000| |3.895115|4.134876|5.112642|4.228881|4.687236|0.083300|3.396797|2.759560|4.579424|4.388352|2.111095|3.915543|6.873967|10.904187|8.707660|0.174212|17.597583|9.251592|6.894815|6.468469|4.974968|4.346624|4.829452|11.158031|30.650525|6.663465|6.976093|3.537455|3.057772|2.629818|2.532427|2.780416|3.307150|3.895335|2.045786|0.100790|0.091284|0.126232|0.055127|0.058232|0.055496|0.120056|0.089719|0.105973|0.301001|0.500000| |4.004996|4.764771|6.340113|5.765014|6.063173|0.106738|4.104143|3.210097|5.107666|5.194356|2.428969|5.423724|7.030387|9.436387|8.849203|0.216624|17.567426|7.609128|4.736882|4.422068|3.893356|3.432757|3.541123|7.288562|28.521558|6.037074|7.281241|3.237895|2.727419|2.372800|2.340483|2.635934|3.154558|3.620686|1.938228|0.099374|0.095084|0.122689|0.063858|0.066576|0.062451|0.182508|0.119031|0.135106|0.300458|0.302346|0.500000| |3.005836|3.019284|3.562093|3.042597|3.479935|0.063618|2.537485|2.147428|3.646393|3.461655|1.711818|2.959660|4.903718|9.752149|5.655683|0.128847|4.728749|12.459341|17.608460|8.957626|6.185959|4.552117|4.671409|11.374210|51.059308|12.234766|8.450895|6.755731|6.556661|4.852721|4.058590|4.095033|4.989751|5.805210|2.778701|0.088315|0.071577|0.089531|0.045045|0.046271|0.046624|0.082645|0.070731|0.089733|0.125361|0.138874|0.104873|0.500000| |3.720203|3.668297|4.358474|3.504161|3.969249|0.071020|2.956991|2.455176|4.174448|3.876955|1.895875|3.246388|6.496672|13.607848|7.194107|0.144632|6.588862|12.480654|17.674279|8.998253|5.578773|4.474556|5.047223|13.789566|39.230606|8.491478|7.583591|4.975764|4.418994|3.666790|3.386123|3.608650|4.328424|5.033079|2.535370|0.106146|0.086154|0.117288|0.049369|0.051725|0.051186|0.092102|0.076169|0.094346|0.156873|0.223681|0.138786|0.307133|0.500000| |2.230151|2.363076|2.812429|2.661638|3.058960|0.057942|2.120829|1.825905|3.048232|3.062108|1.527866|2.850575|3.433853|5.823473|4.563881|0.120933|4.529861|8.139261|6.276786|8.854317|17.821261|8.422454|5.848347|10.460739|38.954174|12.798930|7.806080|3.912401|3.731359|2.962415|2.579606|2.635276|3.139792|3.925837|1.959961|0.062195|0.055177|0.065537|0.041106|0.041408|0.040957|0.085147|0.069416|0.085963|0.150259|0.120118|0.102056|0.157401|0.132573|0.500000| |1.900724|1.958903|2.219628|2.103499|2.518311|0.048246|1.782813|1.578740|2.677553|2.657228|1.350485|2.189635|2.582368|4.487750|3.130637|0.081813|3.488074|4.819183|4.021072|5.845187|8.438821|17.796453|8.835729|10.456888|22.188091|6.337357|4.857643|2.585585|2.556424|2.199172|1.968716|1.980458|2.232548|3.126585|1.593685|0.052225|0.048133|0.056786|0.036376|0.037157|0.036116|0.065977|0.054869|0.062957|0.113580|0.099897|0.083771|0.102451|0.099459|0.192435|0.500000| |2.140552|2.123805|2.341376|2.133369|2.586272|0.048879|1.891041|1.681886|2.899460|2.776082|1.413983|2.112338|2.757106|4.992739|3.155321|0.078026|3.675676|4.687742|4.288443|6.028904|5.809121|8.612455|17.835478|16.488668|20.103909|5.296852|4.368475|2.491817|2.464688|2.182466|1.989763|2.001627|2.215398|3.192710|1.641264|0.058510|0.054181|0.066069|0.037606|0.039348|0.037878|0.062897|0.052666|0.059423|0.110186|0.117440|0.088601|0.107188|0.118417|0.122960|0.195132|0.500000| |2.379620|2.428637|2.782609|2.535089|2.985381|0.056074|2.142623|1.862417|3.162186|3.072986|1.542286|2.561813|3.407847|6.447317|3.702702|0.097128|3.054507|6.853185|5.204773|4.282899|3.987849|3.171564|3.021170|6.174145|47.226056|13.704081|8.297208|8.909174|17.759977|8.950509|5.644247|4.946343|5.649076|7.623265|3.332110|0.071355|0.058523|0.067178|0.041061|0.041163|0.042560|0.069291|0.063624|0.080430|0.083804|0.083756|0.073640|0.192411|0.120576|0.118078|0.078484|0.073260|0.500000| |2.249569|2.217395|2.406323|2.184824|2.675978|0.050576|1.974033|1.762714|3.051975|2.897164|1.477116|2.137817|2.797347|5.489424|2.776278|0.073100|2.362074|4.551294|3.475582|2.934874|2.700186|2.328062|2.309745|4.644294|27.767823|6.959837|5.773944|5.638773|8.908908|17.747426|8.949276|5.646871|4.958517|13.519128|4.875419|0.069363|0.056401|0.062395|0.039149|0.039393|0.041430|0.056713|0.054452|0.065542|0.063242|0.065969|0.059282|0.118184|0.090383|0.076729|0.058982|0.058568|0.214081|0.500000| |3.387262|3.413871|3.591726|3.204578|3.993613|0.073868|3.014991|2.638773|4.517537|4.232790|2.101679|2.936934|3.864107|7.563571|3.321397|0.089683|2.657721|4.761430|3.189212|2.560103|2.299959|1.987784|2.003177|4.091501|27.875595|5.736168|6.811601|5.660726|4.947481|5.618963|8.853389|17.775969|8.975151|12.501021|7.454780|0.112096|0.083454|0.086191|0.054734|0.054477|0.060182|0.072639|0.075071|0.090452|0.067399|0.071974|0.069801|0.095317|0.088798|0.064966|0.050277|0.051274|0.107494|0.123980|0.500000| |3.877739|4.361294|5.365958|4.741855|5.286625|0.094577|3.727702|3.004549|4.890667|4.830699|2.298136|4.440554|6.206093|10.855782|5.363097|0.149815|3.761029|7.552035|4.340382|3.299248|2.937918|2.430863|2.408237|5.007168|47.081764|8.086082|12.561828|8.918126|5.640344|4.959469|5.660508|8.967996|17.761710|7.476716|3.920571|0.120994|0.090681|0.100057|0.060217|0.059345|0.063710|0.106160|0.106052|0.148353|0.093556|0.096592|0.096770|0.123074|0.116316|0.084434|0.060595|0.060124|0.124165|0.107682|0.217948|0.500000| |2.271815|2.170655|2.184673|2.003372|2.599599|0.049672|1.988060|1.856293|3.303555|3.041204|1.586805|1.884423|2.326241|4.560808|2.124827|0.056952|1.849759|3.099672|2.259690|1.946045|1.788970|1.611169|1.635614|3.241194|17.535528|4.054460|4.138527|3.191698|3.420190|4.426038|5.891605|4.909350|3.625308|17.001484|17.654965|0.072254|0.059288|0.060153|0.041699|0.041989|0.045911|0.048661|0.049580|0.056013|0.048323|0.051585|0.048799|0.068953|0.063176|0.050021|0.041513|0.042859|0.082266|0.121698|0.145809|0.089182|0.500000| |2.486281|2.447224|2.494611|2.311943|2.985836|0.057021|2.255035|2.078958|3.639463|3.418875|1.761955|2.181580|2.623024|5.049615|2.375706|0.064703|2.015798|3.434032|2.408664|2.043572|1.883833|1.671693|1.680314|3.341737|20.011181|4.489064|4.861276|3.738081|3.787443|4.753115|7.017648|6.725702|4.578373|16.432996|17.570116|0.079398|0.064225|0.064526|0.046398|0.046008|0.051033|0.055315|0.057504|0.065813|0.052447|0.055249|0.053363|0.072724|0.066665|0.053283|0.043001|0.043634|0.088087|0.119854|0.224408|0.113220|0.300000|0.500000| 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