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1352.13 1366.35 1373.21 1382.15 1419.14 1448.79 1480.32 1511.26 1528.50 1556.93 1573.44 1577.43 1598.71 1599.81 1601.92 1607.28 1649.24 1677.64 1688.70 1700.43 1704.59 1711.44 1739.75 1752.72 1771.85 1797.08 1835.87 1849.27 1861.64 1876.75 1877.70 1879.76 1908.18 1920.87 1961.82 1987.03 1992.45 2027.30 2054.10 2057.58 2068.91 2074.00 2089.27 2105.23 2107.89 2145.68 2170.25 2175.75 2237.98 2254.27 2268.62 2269.63 2271.99 2304.38 2315.58 2329.19 2347.27 2347.39 2349.42 2364.20 2372.01 2375.93 2377.43 2382.63 2387.52 2422.39 2463.49 2468.68 2497.24 2551.84 2567.78 2609.45 2846.07 2864.90 4605.72 4622.37 4625.41 4674.81 4675.34 4689.35 4707.52 4715.65 4717.22 4742.18 4742.43 4744.47 4756.88 4783.05 4794.20 4811.75 4844.61 4857.08 4858.31 4890.33 4892.61 4914.78 4926.29 4998.14 0.479783 0.509493 0.510437 0.411618 -2237.483012 -2237.453302 -2237.452358 -2237.551177 3.314406D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE Cc1cc(c(n1[C@H]2CCS(=O)(=O)C2)C)C(=O)COC(=O)c3csc(n3)c4ccc(cc4)OC C19176798 RHF 6-31G(d) (6D,10F) C1 488.107580 |X|Y|Z| 66.894978 173.989017 19.736408 61.243663 25 6 7 8 16 20 2 1 2 |36.858105| |12.692240|36.858105| |7.491724|14.137077|36.858105| |5.122435|8.443524|13.295993|36.858105| |5.142428|8.458156|8.472715|13.906310|36.858105| |7.383337|13.675091|8.618249|8.580401|13.898383|53.358707| |6.000491|7.453636|5.257804|5.280529|7.696623|17.875803|36.858105| |4.544263|5.657433|4.522247|4.973836|7.615633|12.752587|17.670906|0.500000| |5.361182|5.816946|4.353103|4.228875|5.444115|10.284861|12.374395|0.249271|36.858105| |4.058470|4.114617|3.279717|3.231272|4.001999|6.817387|7.727734|0.196417|12.395090|36.858105| |4.064392|3.990427|3.161432|3.080423|3.777085|6.496155|7.268998|0.186762|7.110982|10.568240|388.023441| |3.259926|3.354268|2.797958|2.841754|3.501843|5.560427|5.774462|0.175105|5.275252|7.214483|94.249075|73.516695| |3.845038|3.499841|2.814102|2.655894|3.089136|5.221650|5.095638|0.126784|5.312222|7.145065|94.360588|13.595133|73.516695| |5.806284|5.940411|4.311876|4.092390|5.206393|10.269483|12.418358|0.251272|7.738736|7.101699|75.589521|12.868390|12.784877|36.858105| |3.758816|5.164064|5.113193|7.343464|12.691666|10.292445|6.430150|0.221037|4.849786|3.891355|25.957855|6.464524|5.183684|4.572028|36.858105| |3.742043|5.171296|7.330896|12.906098|7.486688|7.092911|3.826803|0.105291|3.258190|2.636653|17.923993|4.259415|3.935462|3.146977|5.949448|36.858105| |3.131926|4.128624|5.169195|8.058821|6.415846|6.059378|3.510019|0.101022|3.017746|2.509781|17.032552|4.152991|3.712873|2.900839|6.270740|15.949916|73.516695| |3.482080|4.435717|6.406702|7.549879|4.962087|5.519136|3.113958|0.083522|2.758038|2.279033|15.610410|3.678388|3.530722|2.689138|4.053814|12.518950|14.282801|36.858105| |2.771502|3.361516|4.365572|5.113570|3.868026|4.361918|2.601832|0.071385|2.346794|1.995076|13.684470|3.280821|3.112355|2.285680|3.466418|7.979255|12.920267|13.565880|73.516695| |2.507307|2.910185|3.662154|3.947803|3.121014|3.697899|2.260355|0.061498|2.075266|1.789417|12.326388|2.947763|2.847476|2.030517|2.810137|5.271799|8.600260|8.232853|25.720755|36.858105| |2.606298|2.952264|3.722622|3.754043|2.964040|3.630892|2.218658|0.059429|2.051646|1.767460|12.210868|2.889855|2.851350|2.016144|2.603765|4.624606|7.184171|7.264053|15.284492|15.976355|73.516695| |2.106404|2.401166|2.885817|3.140874|2.624650|3.130607|1.971405|0.054354|1.826982|1.604800|11.067899|2.678586|2.563811|1.786991|2.466191|4.040940|7.177329|5.229911|14.462591|12.828552|14.383373|36.858105| |1.900930|2.113564|2.484644|2.620065|2.238352|2.737423|1.751362|0.048095|1.640379|1.456409|10.075130|2.436687|2.357834|1.609259|2.106699|3.186787|5.595755|3.985972|9.432326|7.704313|11.916260|14.176977|36.858105| |1.650481|1.824292|2.091094|2.230765|1.967140|2.409810|1.571843|0.043625|1.479644|1.331526|9.217624|2.252143|2.157600|1.450840|1.903395|2.666023|4.858483|3.097646|7.027641|4.825278|7.489036|7.592752|11.092769|388.023441| |1.751973|1.977474|2.280446|2.521570|2.225211|2.660063|1.726753|0.048459|1.611623|1.444175|9.966470|2.451294|2.306136|1.574595|2.193791|3.126620|5.958265|3.524392|8.464499|5.300178|7.445429|8.682445|7.819763|77.238171|36.858105| |1.983921|2.279771|2.691205|3.031536|2.603908|3.056557|1.947270|0.054528|1.800953|1.592940|10.969147|2.685359|2.522480|1.756716|2.535477|3.946139|7.549083|4.602974|12.382469|7.618592|9.443489|13.892219|8.271275|53.153526|14.912208|53.358707| |1.606941|1.808710|2.045524|2.280155|2.068985|2.474874|1.632242|0.046290|1.527681|1.383657|9.550388|2.372125|2.205168|1.491481|2.093927|2.769069|5.423524|2.951302|6.673247|3.874788|5.692704|5.277578|4.898024|47.719692|12.921836|10.684659|36.858105| |1.440679|1.598894|1.783175|1.954717|1.796948|2.184097|1.458273|0.041302|1.375180|1.257647|8.699370|2.164741|2.021798|1.344970|1.819943|2.303513|4.434651|2.443702|5.290120|3.118701|4.801649|4.051516|4.095053|42.447440|7.570329|7.028069|13.656099|36.858105| |1.343948|1.486787|1.637491|1.798032|1.681108|2.050214|1.384503|0.039449|1.309236|1.207393|8.356595|2.093279|1.941297|1.280462|1.726807|2.085920|4.046437|2.157375|4.535966|2.602864|4.070141|3.192400|3.168493|29.676800|5.045502|5.360228|7.899830|13.849929|36.858105| |1.370244|1.525974|1.673153|1.861683|1.760302|2.130242|1.444638|0.041511|1.362474|1.259216|8.705628|2.195020|2.010310|1.330616|1.839838|2.161641|4.278507|2.178470|4.540895|2.521143|3.913502|2.997871|2.854225|24.871640|4.463962|5.115166|6.818919|7.939603|13.674100|36.858105| |1.509873|1.703960|1.882567|2.134633|2.012615|2.396087|1.612566|0.046572|1.509756|1.385362|9.555961|2.411719|2.189580|1.471408|2.123939|2.530121|5.142281|2.512491|5.321873|2.869242|4.346738|3.399660|3.084160|25.778618|5.076071|6.107781|7.884152|6.881221|7.926266|13.719600|36.858105| |1.650860|1.878586|2.113862|2.411178|2.219524|2.616635|1.731611|0.049675|1.612652|1.462000|10.073039|2.521245|2.306069|1.570970|2.302624|2.949598|6.014739|3.001869|6.679501|3.615869|5.281488|4.513157|3.927995|33.013102|7.717245|9.064035|13.721322|7.971292|6.895385|7.941561|13.757309|36.858105| |1.267350|1.401956|1.519441|1.681081|1.610819|1.965812|1.348153|0.038850|1.277095|1.190912|8.244083|2.089038|1.907642|1.248244|1.695281|1.915346|3.769677|1.908828|3.880718|2.145412|3.390939|2.475342|2.379099|20.131506|3.396476|4.050662|4.607549|5.307856|8.213662|14.178617|7.875122|5.206898|73.516695| |1.264917|1.402385|1.508361|1.679630|1.631290|1.987152|1.373302|0.039875|1.300399|1.218933|8.435683|2.152812|1.944161|1.270191|1.743522|1.898470|3.771950|1.853587|3.710472|2.012214|3.188089|2.261229|2.137414|17.388861|2.941080|3.665780|3.782880|3.990979|5.260335|8.016384|6.726305|4.519311|24.173460|36.858105| |17.553321|8.811192|5.980946|4.453949|4.572760|8.625131|5.609906|0.121065|4.758720|3.890957|30.240968|6.053223|7.363283|6.316014|3.499579|3.377793|5.134827|3.153632|4.559853|2.338275|4.313272|1.987642|1.804958|11.222304|1.670707|2.558111|1.539665|1.386501|1.297580|1.323375|1.453622|1.581802|2.183232|1.227387|0.500000| |17.579682|8.756319|5.729012|4.357323|4.588424|8.911390|6.146613|0.126843|6.331562|4.704243|31.728766|6.092957|7.671867|5.918175|3.537560|3.296589|5.049782|3.048872|4.433188|2.270132|4.171036|1.938732|1.761327|10.993254|1.638958|2.504818|1.515149|1.366054|1.281086|1.308405|1.436717|1.559476|2.162095|1.217472|0.301663|0.500000| |17.599090|9.046127|7.198915|4.734169|4.389972|7.588225|4.540283|0.101968|4.252090|3.357046|23.582603|4.891738|5.720386|4.371360|3.289334|3.641291|5.351057|3.589359|5.054835|2.625323|4.970240|2.181393|1.983177|12.100807|1.783656|2.749920|1.619844|1.454186|1.348546|1.364699|1.497664|1.646503|2.237156|1.247947|0.303400|0.303529|0.500000| |6.662770|8.891477|17.781305|8.469352|5.794228|7.995046|4.127888|0.100513|3.615997|2.839686|19.603238|4.359115|4.499478|3.603086|4.023741|6.392933|8.132799|6.845804|8.123684|4.000049|7.598899|3.059201|2.658196|15.552431|2.337831|3.759589|2.062463|1.802147|1.640500|1.657601|1.851678|2.094412|2.666469|1.475825|0.151740|0.142765|0.208688|0.500000| |4.565738|5.234128|4.234510|4.313545|5.537454|9.188634|8.757110|0.217490|17.597105|8.752975|37.617564|7.850252|7.390843|5.576279|5.168534|3.397717|5.678357|2.839694|4.327728|2.137969|3.724363|1.888505|1.687849|10.854632|1.673712|2.550037|1.590676|1.427883|1.360475|1.420341|1.579735|1.687137|2.364616|1.356838|0.110395|0.144145|0.106231|0.098053|0.500000| |6.483869|6.256556|4.525258|4.085987|4.865872|9.347101|8.780231|0.174829|17.613454|8.809509|42.986950|7.807669|9.214728|6.807848|4.093026|3.147799|5.064604|2.755033|4.131356|2.081024|3.711864|1.818937|1.643423|10.465112|1.585585|2.410212|1.491635|1.346032|1.275915|1.318360|1.453575|1.559276|2.193031|1.248455|0.151416|0.244223|0.140644|0.106961|0.303035|0.500000| |3.404767|3.582845|2.983322|3.050694|3.805163|6.038949|6.449813|0.190374|8.700555|17.620359|57.660569|13.077172|10.004265|5.682169|3.955784|2.552996|4.419652|2.187225|3.453392|1.737067|3.022076|1.573164|1.426001|9.348507|1.434765|2.146762|1.385900|1.260937|1.217040|1.276555|1.406458|1.474502|2.154413|1.247758|0.090902|0.105401|0.080389|0.072008|0.219496|0.174248|0.500000| |3.773507|3.637402|2.951399|2.845552|3.368934|5.616162|5.636819|0.141242|8.644781|17.635122|57.089321|10.145811|12.690832|5.533249|3.231280|2.366914|3.993452|2.094768|3.282311|1.676426|2.964885|1.509182|1.380677|8.989899|1.359819|2.030125|1.302268|1.190186|1.143205|1.187521|1.298395|1.367812|2.001201|1.149439|0.100425|0.125263|0.088998|0.072800|0.191787|0.221369|0.299679|0.500000| |7.309097|6.338478|4.434920|3.922797|4.641761|9.212671|8.679082|0.174553|6.720639|5.996533|57.711933|9.794622|12.831776|17.683524|3.887013|3.022049|4.851498|2.667104|4.000291|2.024463|3.625865|1.770394|1.604754|10.219986|1.543126|2.340948|1.451482|1.312370|1.244475|1.284447|1.413315|1.514634|2.138981|1.217343|0.244083|0.209887|0.145443|0.105696|0.137167|0.192479|0.130623|0.143899|0.500000| |4.913656|5.216019|4.057017|3.977173|5.006456|8.875097|8.657793|0.220194|5.573141|5.345241|57.143922|12.556087|10.536336|17.628541|4.577163|3.131697|5.198340|2.666840|4.066246|2.028229|3.560413|1.793671|1.613401|10.380473|1.589604|2.411602|1.510359|1.361499|1.298336|1.352267|1.497252|1.595684|2.256734|1.294143|0.154464|0.130650|0.107847|0.095150|0.123900|0.137678|0.130755|0.120619|0.299114|0.500000| |3.541052|4.643225|4.429289|5.786032|8.849302|9.062307|6.470333|0.232611|5.415125|4.338053|26.935680|6.727989|5.307535|4.429997|17.535202|4.840837|9.057245|3.526168|5.477477|2.554381|4.236555|2.273330|1.964897|12.743464|2.052667|3.187537|1.975958|1.732931|1.655398|1.766817|2.026377|2.171651|2.915913|1.694797|0.090459|0.096428|0.086146|0.099454|0.173408|0.121635|0.127301|0.098821|0.103936|0.117984|0.500000| |3.553988|4.646209|4.425630|5.777325|8.858599|9.094782|6.380288|0.238465|4.569277|3.908102|27.851047|7.268978|5.456117|4.925609|17.540147|4.829044|9.033401|3.518372|5.464176|2.548379|4.226985|2.268300|1.960815|12.719463|2.048745|3.180859|1.972705|1.730033|1.653036|1.764904|2.024616|2.169090|2.913372|1.694091|0.095687|0.092815|0.085619|0.099407|0.127919|0.106269|0.111493|0.089166|0.112163|0.146088|0.301199|0.500000| |3.274473|4.371937|4.676783|7.006319|9.013851|7.669845|4.746202|0.152630|3.862195|3.207921|21.539121|5.417562|4.453149|3.663315|17.699631|6.842580|14.995168|4.431166|6.974611|3.088098|4.946142|2.733269|2.293264|14.793910|2.455880|3.911384|2.354251|2.015913|1.909028|2.052332|2.412544|2.636763|3.333052|1.931958|0.084940|0.085044|0.082404|0.106515|0.115444|0.094319|0.091088|0.076420|0.089774|0.103255|0.301869|0.301739|0.500000| |3.647058|4.537710|6.581812|6.856572|4.649867|5.430571|3.065809|0.081234|2.672740|2.229540|15.636447|3.671027|3.570810|2.732256|3.737081|8.873149|11.025177|17.594663|16.546163|7.308959|12.975740|4.778538|3.817228|21.007248|3.250586|5.594559|2.731066|2.300000|2.036044|2.042467|2.323966|2.743162|3.202816|1.747088|0.093756|0.086407|0.106024|0.210578|0.074640|0.074827|0.058911|0.057059|0.076366|0.076159|0.089510|0.093533|0.109960|0.500000| |3.639788|4.543214|6.594539|6.865224|4.654382|5.434314|3.081780|0.081145|2.819795|2.305019|15.497488|3.601451|3.534467|2.643591|3.740908|8.872596|11.017825|17.595769|16.545415|7.322349|13.026146|4.780893|3.820229|21.011555|3.249580|5.592239|2.729428|2.299647|2.035362|2.040881|2.320988|2.739362|3.200418|1.745251|0.089001|0.089455|0.107173|0.210519|0.081318|0.079778|0.061019|0.059454|0.073765|0.071326|0.093835|0.089451|0.109989|0.303040|0.500000| |1.901125|2.083661|2.442472|2.507868|2.140668|2.660453|1.704125|0.046418|1.603436|1.424604|9.873736|2.374327|2.327048|1.576921|1.988950|2.966651|5.077092|3.755137|8.290320|6.784611|12.487983|8.789796|17.822089|54.887742|5.456161|7.793481|3.866199|3.406399|2.735010|2.474764|2.631284|3.219006|3.753566|1.912609|0.050180|0.048893|0.055701|0.073816|0.045605|0.044979|0.038548|0.037693|0.044027|0.043789|0.051683|0.051577|0.059291|0.102770|0.102899|0.500000| |1.398011|1.538970|1.715445|1.854645|1.698298|2.083713|1.391555|0.039182|1.316761|1.205171|8.347171|2.068896|1.950463|1.289745|1.701101|2.164743|4.089555|2.335146|5.014384|3.045844|4.790797|3.983865|4.305421|48.880959|6.919513|6.439751|8.855258|17.712421|9.022996|5.662547|4.956142|5.647733|7.644822|3.340243|0.037402|0.036824|0.039421|0.048575|0.037864|0.035994|0.033444|0.031802|0.035141|0.036203|0.045047|0.044965|0.051827|0.061647|0.061663|0.101005|0.500000| |1.251985|1.373972|1.503125|1.634647|1.535901|1.890475|1.284342|0.036528|1.219785|1.130793|7.837692|1.963783|1.828795|1.194460|1.573923|1.869799|3.587813|1.935541|4.000794|2.312248|3.684483|2.784901|2.828414|26.230990|4.094764|4.477828|5.619410|8.907537|17.743460|8.951280|5.655566|4.965828|13.499227|4.873112|0.033656|0.033247|0.034939|0.041915|0.035134|0.033091|0.031656|0.029847|0.032318|0.033623|0.042090|0.042029|0.047893|0.051135|0.051128|0.069418|0.216549|0.500000| |1.522168|1.724749|1.891096|2.165493|2.073135|2.455781|1.663811|0.048478|1.554905|1.431988|9.870121|2.508281|2.249591|1.513783|2.231299|2.547755|5.264283|2.460071|5.098711|2.680171|4.085395|3.055005|2.736891|21.874877|4.149194|5.329694|5.641429|4.960378|5.628230|8.861161|17.766687|8.973272|12.478595|7.445651|0.040750|0.040341|0.041642|0.051116|0.045311|0.041294|0.040626|0.037150|0.040124|0.042878|0.059340|0.059319|0.070913|0.063081|0.062978|0.065904|0.107645|0.124072|0.500000| |1.808734|2.089715|2.375968|2.773790|2.534113|2.930004|1.918354|0.055235|1.771658|1.592191|10.946367|2.738230|2.487608|1.722602|2.644886|3.500245|7.404524|3.494206|7.952503|4.078148|5.784468|4.919152|3.998294|30.776139|7.188235|10.271295|8.954373|5.666103|4.966242|5.652065|8.937672|17.750914|7.456782|3.911774|0.047958|0.047257|0.049905|0.064854|0.051649|0.047377|0.044610|0.041125|0.045933|0.048636|0.068589|0.068528|0.085941|0.086940|0.086750|0.090939|0.124147|0.107786|0.217155|0.500000| |1.301887|1.448837|1.557585|1.744137|1.699808|2.062228|1.426482|0.041528|1.356331|1.269122|8.718707|2.224810|2.002704|1.309995|1.829187|1.973852|3.950362|1.910780|3.817087|2.050529|3.238603|2.287566|2.139815|17.173528|2.936900|3.719794|3.732170|3.796993|4.763290|7.036316|6.729914|4.582672|16.436298|17.566139|0.034945|0.034906|0.035613|0.042167|0.039543|0.036084|0.036201|0.033217|0.034786|0.036941|0.049733|0.049053|0.056542|0.049555|0.050178|0.053141|0.088359|0.119943|0.223858|0.113022|0.500000| |1.301486|1.447573|1.556356|1.742210|1.697390|2.059844|1.423225|0.041482|1.337276|1.254507|8.734063|2.238265|2.007506|1.319169|1.825414|1.971670|3.944178|1.909670|3.814992|2.050132|3.238382|2.287587|2.140563|17.185315|2.937562|3.719059|3.733094|3.798070|4.764740|7.038099|6.730564|4.583475|16.436421|17.566356|0.035199|0.034693|0.035556|0.042149|0.038641|0.035552|0.035694|0.032743|0.035022|0.037532|0.048956|0.049610|0.056418|0.050219|0.049475|0.053162|0.088381|0.119975|0.223804|0.113034|0.298853|0.500000| 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