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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 8 6 6 6 6 6 6 7 6 8 6 8 6 6 6 6 6 6 6 6 6 8 7 8 6 1 6 6 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 15.99491 12.00000 1.00783 12.00000 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 4688.7745 38430.5084 42751.5657 0.99999 0.00325 0.00191 -0.00324 0.99998 -0.00452 -0.00193 0.00451 0.99999 1 0.01847 0.00225 0.00203 0.38491 0.04696 0.04221 15.54 39.34 40.34 48.63 57.32 64.58 110.42 136.62 151.58 154.98 168.41 208.48 216.05 248.09 267.56 286.62 337.51 378.08 399.16 402.24 419.15 447.82 479.19 502.11 510.18 591.35 600.61 610.65 622.76 653.50 672.77 712.79 720.53 768.30 792.12 821.05 831.06 863.16 864.28 897.14 931.64 959.04 968.29 971.59 1055.46 1062.34 1110.82 1116.11 1142.84 1152.63 1174.34 1216.97 1236.41 1264.58 1280.14 1299.86 1323.86 1369.85 1387.08 1406.39 1428.33 1453.28 1455.29 1458.23 1469.25 1484.56 1492.89 1501.33 1533.39 1561.20 1644.76 1646.05 1658.11 1672.26 1730.17 1734.69 1757.11 1770.79 1776.17 1792.69 1819.23 1835.39 1861.73 1871.40 1872.31 1886.27 1916.14 1918.93 1925.12 1943.86 1964.51 1986.57 2005.52 2022.34 2059.72 2062.44 2070.37 2102.55 2121.60 2144.69 2173.23 2185.32 2187.00 2222.33 2257.44 2269.02 2278.81 2284.88 2317.61 2321.16 2345.21 2346.21 2348.95 2359.46 2364.22 2368.25 2371.22 2382.39 2395.41 2420.53 2425.27 2487.10 2582.60 2618.21 2628.58 2645.52 2854.05 2880.60 4587.94 4598.35 4611.71 4612.29 4618.91 4624.08 4626.97 4644.32 4663.75 4668.86 4692.67 4700.91 4715.77 4723.30 4735.35 4735.73 4751.29 4834.22 4872.50 4889.42 4896.41 4992.74 5550.64 5574.56 0.465833 0.490108 0.491052 0.407776 -1329.851640 -1329.827365 -1329.826421 -1329.909698 2.793124D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE CCOc1cc2c(cc1NC(=O)COc3ccc4c(c3)CCC(=O)N4)O[C@@H](C2)C C25457549 RHF 6-31G(d) (6D,10F) C1 396.168522 |X|Y|Z| 52.033022 15.950974 143.625683 49.215223 23 6 7 8 19 2 2 |36.858105| |12.572434|36.858105| |8.072905|13.558567|73.516695| |5.205581|7.940110|24.812914|36.858105| |4.391741|6.680924|13.938658|13.802239|36.858105| |3.335048|4.497401|9.234760|7.990911|13.738860|36.858105| |2.987907|3.801994|8.267140|6.964334|7.989451|13.900429|36.858105| |3.185121|3.954646|9.352099|7.863355|6.781380|7.875020|13.763802|36.858105| |4.074475|5.225362|14.493531|13.540193|7.870105|6.882715|8.047411|13.752795|36.858105| |4.140671|4.771895|13.067321|8.000459|5.201258|4.568655|5.162732|7.735335|13.556678|53.358707| |3.290705|3.580360|8.614341|5.157580|3.890537|3.678639|4.324790|6.286620|7.639932|19.057948|36.858105| |2.778021|3.054467|7.009155|4.422624|3.583109|3.602161|4.473723|6.555515|6.490267|11.419196|15.989794|73.516695| |3.240815|3.283154|7.468567|4.040419|3.154494|2.918472|3.242170|4.214504|5.060460|10.855350|12.472961|14.145639|36.858105| |2.627546|2.654296|5.752556|3.202832|2.638830|2.524685|2.836195|3.572306|3.930497|7.265054|8.045440|12.831130|13.776162|73.516695| |2.416690|2.370885|4.951851|2.690382|2.268164|2.160002|2.368528|2.860265|3.132291|5.471783|5.213345|8.486802|8.051379|25.022478|36.858105| |2.552084|2.419354|4.953903|2.597093|2.188670|2.044564|2.186970|2.590288|2.908242|5.036784|4.389845|6.827166|6.718753|13.951429|13.797914|36.858105| |2.229019|2.095237|4.166369|2.191067|1.892067|1.779357|1.885948|2.179202|2.399253|3.966878|3.330090|5.392546|4.508489|9.223183|7.947670|13.680877|36.858105| |1.938723|1.853105|3.667127|1.969295|1.727477|1.650195|1.761797|2.019733|2.168508|3.501612|2.970895|5.014911|3.794191|8.203666|6.855994|7.914057|13.837018|36.858105| |1.875772|1.829987|3.664487|2.008622|1.765551|1.709260|1.853161|2.140811|2.256791|3.637976|3.191885|5.578073|3.991223|9.406186|7.900076|6.842954|7.933357|13.620960|36.858105| |2.055619|2.032890|4.162889|2.304898|1.996966|1.937830|2.133271|2.522473|2.660719|4.403413|4.079348|7.199056|5.284671|14.593624|13.670740|7.949510|6.914834|7.959553|13.846499|36.858105| |1.635875|1.607371|3.180634|1.763363|1.577793|1.545308|1.675162|1.903656|1.966879|3.077233|2.648692|4.759651|3.107358|6.972115|4.990692|4.437634|5.062304|7.652580|12.614068|7.504498|36.858105| |1.530878|1.491608|2.912136|1.603103|1.445160|1.410603|1.512474|1.697188|1.759438|2.720855|2.280837|4.050195|2.649377|5.641509|3.929610|3.794754|4.575940|6.752529|7.625856|5.103676|12.450088|36.858105| |1.559956|1.498884|2.901548|1.575824|1.418091|1.370806|1.454448|1.626193|1.707791|2.647605|2.181610|3.791743|2.571737|5.301888|3.744834|3.926595|5.175681|7.744754|6.567324|4.465121|7.534501|12.580757|36.858105| |1.448977|1.388388|2.660492|1.443284|1.308997|1.265730|1.334662|1.477890|1.548790|2.372760|1.925052|3.346049|2.229916|4.478485|3.049579|3.226436|4.104166|5.376406|4.653972|3.488058|5.288009|7.960750|15.910015|73.516695| |1.738153|1.654345|3.216914|1.727784|1.537775|1.472794|1.559313|1.757930|1.872881|2.951689|2.437708|4.153664|2.973078|6.120891|4.552741|5.147559|7.854524|13.550730|7.888098|5.190009|6.850655|7.851766|13.970452|15.133024|53.358707| |2.472377|3.019053|6.220871|4.668249|5.345240|8.376147|14.108315|7.900492|5.239238|5.328489|3.552387|6.834030|2.768353|4.483663|2.139514|1.963584|1.719501|1.630790|1.728174|1.973709|1.587363|1.436030|1.372028|2.246664|1.981397|73.516695| |2.358877|2.889362|5.649055|4.086250|5.088813|8.043916|8.411608|5.298145|4.135956|4.357805|2.877794|5.359457|2.347981|3.814582|1.863834|1.740119|1.544458|1.465566|1.537679|1.728316|1.421845|1.300992|1.250568|2.062757|1.800118|23.665827|36.858105| |2.156800|2.592712|5.000220|3.497494|4.217732|6.017125|6.292984|4.432012|3.554081|3.882284|2.614413|4.899143|2.167300|3.565210|1.756435|1.640203|1.465838|1.398589|1.469168|1.642723|1.367785|1.251089|1.202638|1.988748|1.725769|16.735605|17.615003|0.500000| |2.755362|3.527096|6.694062|4.951956|7.207789|12.642909|8.162126|5.192820|4.482682|4.585279|2.888452|5.152720|2.384422|3.783783|1.858777|1.764444|1.563074|1.466124|1.519119|1.699999|1.393169|1.280471|1.243152|2.054144|1.801926|14.177326|12.276790|0.241544|36.858105| |2.149214|2.573530|4.958126|3.439499|4.096417|5.627536|5.853995|4.293410|3.493345|3.848917|2.597633|4.858755|2.161345|3.558655|1.755713|1.640543|1.467333|1.400136|1.470051|1.642690|1.368219|1.261527|1.208265|1.997981|1.728204|14.116912|12.542447|0.246833|7.414219|36.858105| |17.558190|8.875166|10.245817|4.224091|3.841564|3.002534|2.661816|2.761403|3.376429|4.577202|2.772791|4.271601|2.741212|4.072273|2.138738|2.262786|2.018137|1.772417|1.709467|1.850098|1.506927|1.421747|1.453698|2.418689|2.191187|4.005793|2.194134|0.056189|2.572100|2.016430|0.500000| |17.571139|8.857613|12.917800|4.852679|4.010436|3.134086|2.878007|3.123663|3.997701|5.756845|3.407898|5.060446|3.441594|4.924359|2.562463|2.737934|2.380304|2.050590|1.972100|2.160484|1.708778|1.590632|1.630471|2.687064|2.493380|4.258133|2.257717|0.058008|2.596240|2.037255|0.300707|0.500000| |17.571196|8.857750|12.920458|4.850320|4.010544|3.133564|2.876603|3.121134|3.993211|5.747620|3.403942|5.056533|3.436689|4.920032|2.560368|2.734806|2.378878|2.049649|1.971012|2.159466|1.707141|1.605288|1.637828|2.698366|2.492250|4.255876|2.266241|0.057256|2.594109|2.102460|0.300705|0.300543|0.500000| |8.848166|17.547364|16.551846|7.083335|6.784732|4.605736|3.779685|3.792046|4.775968|5.757777|3.265167|5.071128|2.973647|4.363171|2.201118|2.233247|1.952891|1.743145|1.727000|1.910280|1.529444|1.417023|1.423953|2.352744|2.130844|5.398146|2.956530|0.074785|3.698515|2.574714|0.212557|0.212137|0.173346|0.500000| |8.849165|17.547282|16.551605|7.073804|6.783710|4.603356|3.775910|3.786849|4.767238|5.747428|3.261189|5.066483|2.970111|4.359696|2.199595|2.231377|1.951980|1.742460|1.726152|1.909423|1.528175|1.427262|1.428768|2.360204|2.130029|5.392898|2.975435|0.073188|3.692022|2.709855|0.212611|0.173354|0.212136|0.300939|0.500000| |4.681319|7.430269|12.493413|8.908519|17.753518|8.910193|5.673372|4.907045|5.606299|5.737850|3.275254|5.352752|2.784065|4.188176|2.068856|2.027325|1.775022|1.619538|1.640120|1.831196|1.472036|1.359682|1.342765|2.216094|1.979826|7.676198|4.423301|0.105322|6.480029|3.701999|0.118242|0.114924|0.114982|0.226723|0.227143|0.500000| |2.794647|3.308929|7.561369|5.605549|4.913206|5.628324|8.888821|17.833700|8.888496|9.482698|6.833323|14.994371|4.418636|6.957334|3.062343|2.689486|2.256271|2.117863|2.287468|2.737762|2.040903|1.798539|1.702586|2.735930|2.493582|12.557212|4.680178|0.113390|4.260583|3.973881|0.067983|0.077172|0.077108|0.088152|0.088044|0.106896|0.500000| |5.061290|5.594033|16.176014|7.810381|4.990052|4.131475|4.342582|5.774548|9.429616|26.060075|9.406565|10.843264|7.796210|8.925803|3.992085|3.881936|3.044017|2.620616|2.652474|3.150044|2.223427|1.987623|1.964152|3.138341|3.013177|5.997851|2.880672|0.071853|3.114007|2.571208|0.109207|0.146236|0.145897|0.131727|0.131453|0.117757|0.142936|0.500000| |3.462541|3.423272|7.706956|4.007418|3.124450|2.839323|3.080349|3.899564|4.776640|9.837795|8.895516|10.979109|17.515154|16.555717|7.094217|6.764301|4.591944|3.753321|3.802452|4.792031|2.967016|2.610969|2.562337|3.969491|4.043993|4.666405|2.265781|0.057649|2.326135|2.118481|0.080830|0.100218|0.106093|0.083769|0.087095|0.077609|0.110180|0.217086|0.500000| |3.455998|3.417954|7.688947|4.002479|3.121842|2.838329|3.080580|3.900687|4.774756|9.830934|8.896608|10.985627|17.515125|16.555443|7.091747|6.763626|4.585715|3.750489|3.802593|4.789498|2.972152|2.546886|2.531645|3.930197|4.042449|4.668479|2.257040|0.058415|2.327150|2.051805|0.080715|0.106044|0.099838|0.087108|0.083564|0.077536|0.110268|0.216617|0.300827|0.500000| |2.949101|2.735234|5.627265|2.860784|2.369706|2.170753|2.293156|2.722373|3.155040|5.587234|4.654874|6.866876|7.385661|12.404740|8.872753|17.759933|8.953775|5.658622|4.940088|5.633853|3.551063|3.150431|3.299152|5.007057|5.697479|3.604803|1.802966|0.046978|1.853928|1.691196|0.071612|0.088988|0.088840|0.069295|0.069219|0.061158|0.076914|0.125302|0.223938|0.223957|0.500000| |2.244301|2.070259|4.046099|2.097801|1.821036|1.699443|1.778288|2.030427|2.249997|3.669745|2.973028|4.776372|3.902199|7.436357|5.657323|8.919330|17.704396|8.946315|5.638536|4.972725|4.125067|3.989194|4.779768|7.143587|9.753178|2.879651|1.469266|0.038764|1.499016|1.397478|0.056893|0.066800|0.066779|0.053588|0.053575|0.047928|0.057645|0.079567|0.113283|0.113030|0.217356|0.500000| |1.959148|1.970651|4.050402|2.291005|2.001822|1.973005|2.203969|2.611762|2.683379|4.362172|4.116454|7.716846|4.915056|13.581761|8.972259|5.673231|4.974753|5.641782|8.919674|17.727003|6.871637|4.632480|3.862492|5.536365|5.702198|3.667616|1.791230|0.047403|1.737941|1.705581|0.049082|0.056803|0.056782|0.051711|0.051690|0.050670|0.080444|0.084351|0.120870|0.120835|0.124287|0.107878|0.500000| |1.582784|1.556011|3.066773|1.702300|1.529820|1.500810|1.624119|1.836350|1.891623|2.938000|2.507998|4.516062|2.904882|6.389431|4.435105|4.015315|4.545899|6.461083|8.936322|6.207131|17.505473|8.856647|6.710104|9.005518|8.410451|2.744792|1.385744|0.037237|1.358161|1.326575|0.040621|0.046175|0.045508|0.041430|0.040945|0.039724|0.054603|0.058974|0.075866|0.078995|0.091358|0.106003|0.163178|0.500000| |1.596448|1.585747|3.150353|1.767623|1.588255|1.569906|1.716167|1.951173|1.988289|3.086525|2.681605|4.936524|3.061060|6.947088|4.688770|3.958336|4.209175|5.655699|8.875337|7.102055|17.583434|8.821615|5.504574|7.564859|6.815395|2.912601|1.461395|0.039059|1.418992|1.412318|0.040832|0.046031|0.046224|0.041933|0.042076|0.040990|0.058731|0.061116|0.080748|0.079659|0.090096|0.096911|0.211530|0.303328|0.500000| |1.410998|1.379892|2.678546|1.481933|1.347493|1.322106|1.415983|1.575422|1.619746|2.472274|2.054042|3.679792|2.332100|4.883465|3.268137|3.140978|3.662510|4.960485|5.522966|4.114213|8.733164|17.617262|9.032149|13.360541|7.900334|2.408009|1.232449|0.033056|1.209095|1.198007|0.036591|0.040638|0.040904|0.036593|0.036785|0.035306|0.046377|0.049997|0.063590|0.062559|0.074524|0.091554|0.108909|0.214658|0.207143|0.500000| |1.546038|1.507493|2.944534|1.621432|1.461453|1.426367|1.529393|1.716400|1.779630|2.750918|2.303808|4.089560|2.669225|5.656525|3.894833|3.754871|4.428765|6.124718|6.792188|4.936155|8.823746|17.514106|9.038913|11.713876|9.013740|2.580266|1.315750|0.035006|1.294077|1.283789|0.039868|0.044315|0.045333|0.039568|0.040284|0.038185|0.050506|0.055806|0.074400|0.070076|0.087355|0.107947|0.125516|0.173590|0.214953|0.302345|0.500000| |1.742500|1.641117|3.161643|1.683124|1.500754|1.429179|1.500798|1.682258|1.803589|2.830534|2.296623|3.872675|2.790248|5.545947|4.004240|4.744926|7.233228|9.149756|5.763965|4.268850|5.065914|5.731261|9.512727|13.991450|26.015970|2.485167|1.277358|0.034036|1.286634|1.225123|0.045045|0.051183|0.050998|0.043178|0.043065|0.039663|0.048277|0.059588|0.078206|0.078754|0.112680|0.215637|0.097891|0.133727|0.110320|0.129679|0.141811|0.500000| |2.676327|3.389030|6.256129|4.439080|6.237992|8.818736|6.296273|4.433167|3.971210|4.197548|2.664765|4.730035|2.238503|3.567039|1.767608|1.687246|1.502856|1.410688|1.456906|1.621039|1.339806|1.232103|1.200866|1.989772|1.740971|11.105871|8.671055|0.225297|17.540252|5.641046|0.070239|0.070908|0.068840|0.102490|0.096526|0.167677|0.103759|0.080353|0.060277|0.061637|0.049254|0.040173|0.045918|0.036485|0.037780|0.032392|0.034435|0.034631|0.500000| |2.706202|3.439443|6.290088|4.440084|6.335819|8.752713|6.071639|4.319562|3.917711|4.150721|2.628164|4.647308|2.215776|3.526851|1.750933|1.675070|1.493424|1.400650|1.444141|1.604866|1.327370|1.229216|1.195889|1.982449|1.729859|10.556269|8.681552|0.183768|17.551771|7.335759|0.071238|0.069605|0.071302|0.098894|0.103939|0.174538|0.100961|0.079843|0.060984|0.059901|0.048956|0.039978|0.045395|0.035849|0.037519|0.032273|0.034628|0.034391|0.302369|0.500000| |1.968844|2.311512|4.489503|3.061346|3.475822|4.559938|5.111839|4.012760|3.219953|3.647611|2.532820|4.841779|2.112386|3.536016|1.745553|1.617159|1.450859|1.395402|1.475909|1.650352|1.382929|1.272644|1.211288|2.001953|1.723793|12.890973|8.856061|0.213305|5.438975|17.578375|0.051262|0.052325|0.053845|0.063962|0.066791|0.086982|0.108687|0.067218|0.057180|0.055372|0.045907|0.038222|0.047997|0.037250|0.039889|0.033666|0.035987|0.033823|0.124761|0.144442|0.500000| |2.031505|2.413159|4.523990|3.052190|3.666226|4.765293|4.599344|3.526331|3.008770|3.386414|2.285798|4.222488|1.943532|3.209478|1.603273|1.511292|1.362619|1.301465|1.359090|1.505088|1.270188|1.178221|1.132797|1.881689|1.617005|10.123371|8.842531|0.212760|6.654364|17.540378|0.053656|0.053344|0.054993|0.067679|0.071136|0.096185|0.090719|0.063997|0.053188|0.051692|0.043315|0.036243|0.043214|0.034283|0.036318|0.031170|0.033285|0.031950|0.151879|0.204101|0.300376|0.500000| |2.287029|2.753304|5.335231|3.714990|4.394078|5.856702|6.003822|4.534520|3.754008|4.114834|2.749184|5.093147|2.280703|3.725238|1.832596|1.715529|1.528609|1.452374|1.521557|1.704096|1.408853|1.302165|1.247527|2.059738|1.787853|12.618513|8.844217|0.173745|6.845780|17.551331|0.059322|0.059520|0.062831|0.074979|0.081931|0.109490|0.114764|0.076432|0.062888|0.059565|0.049308|0.040453|0.048984|0.037729|0.040379|0.034233|0.036984|0.035200|0.140065|0.203013|0.300897|0.300251|0.500000| 1328.654449 -8182.495575 3166.939845 -177.668265 -3864.569546 2534.252040 -1330.317506 2.001252 408A40000000000F 443BD7230A05F895 43C0F828DCA96E12 41EF1A4BBF800000 4024000000000000 43A9F6FD97E40194