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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 6204.5366 18637.6585 23266.6005 0.99999 0.00253 0.00215 -0.00251 0.99998 -0.00508 -0.00216 0.00508 0.99998 1 0.01396 0.00465 0.00372 0.29087 0.09683 0.07757 31.05 32.75 57.79 62.51 89.68 104.30 130.63 137.35 147.27 164.13 193.38 216.68 222.34 235.85 256.57 294.14 325.58 333.06 352.72 370.15 387.60 391.55 415.56 429.31 455.40 468.86 500.68 534.23 543.83 558.47 568.40 590.72 608.26 663.72 680.27 692.06 711.86 731.22 791.69 809.99 828.97 863.03 893.22 958.46 986.88 1027.12 1099.87 1162.49 1188.38 1203.94 1231.95 1247.82 1252.10 1257.36 1268.69 1287.32 1294.44 1326.97 1341.97 1373.05 1387.75 1403.25 1407.12 1435.87 1457.90 1483.72 1497.01 1505.50 1523.36 1539.40 1556.05 1587.85 1607.86 1624.06 1658.17 1661.79 1693.24 1720.07 1721.90 1764.90 1767.24 1790.06 1807.33 1809.10 1854.56 1860.86 1895.19 1898.14 1916.87 1955.04 1961.94 1996.83 2016.70 2028.33 2032.49 2044.85 2075.32 2094.59 2110.56 2112.05 2120.89 2145.72 2164.70 2169.64 2190.09 2191.62 2194.48 2202.82 2220.79 2230.74 2233.00 2248.14 2251.33 2283.17 2313.29 2336.02 2338.72 2352.88 2353.02 2355.39 2356.57 2364.86 2365.80 2366.54 2372.06 2372.32 2378.27 2385.67 2396.82 2458.97 2589.10 2692.90 2784.33 2797.79 4553.81 4554.91 4565.44 4574.14 4577.29 4583.56 4588.75 4595.94 4596.42 4604.35 4605.34 4614.46 4618.27 4621.02 4634.81 4643.85 4670.61 4674.79 4679.44 4684.54 4701.36 4721.97 4723.26 4747.48 4768.72 4769.56 4855.82 5217.59 0.505069 0.530559 0.531503 0.448380 -1637.428523 -1637.403034 -1637.402090 -1637.485213 2.787959D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CCOC(=O)c1c2c(sc1NC(=O)CC3(CCCCC3)C(=O)[O-])C[C@@H](CC2)C C13255714 RHF 6-31G(d) (6D,10F) C1 406.168820 |X|Y|Z| 100.874792 56.262492 24.701487 51.948726 18 6 7 16 16 1 1 |36.858105| |12.564055|36.858105| |7.846826|13.331858|73.516695| |6.003248|7.995562|25.776898|36.858105| |5.694519|7.031524|15.308390|15.882983|73.516695| |4.335544|5.179435|14.568532|12.904389|14.314513|36.858105| |3.417708|3.860385|9.193515|7.434824|11.585245|13.070223|36.858105| |2.870740|3.173716|7.288435|5.135510|7.996854|8.184955|14.228525|36.858105| |2.895196|3.210110|7.514066|4.737274|6.877524|7.392707|7.417966|10.955406|388.023441| |3.880546|4.521841|12.133822|7.502346|9.335046|13.853987|8.089428|7.627458|77.667805|36.858105| |4.116211|4.811977|12.523268|6.161776|7.896752|7.699314|5.158348|4.956101|49.769633|13.843327|53.358707| |3.337919|3.712740|8.477431|4.270153|5.986291|5.105695|3.993343|4.140634|43.935929|7.820960|18.924126|36.858105| |2.817195|3.076234|6.835879|3.672136|5.333424|4.566438|3.885468|4.330337|50.357322|6.810723|11.515708|15.819242|73.516695| |3.269741|3.564536|7.478277|3.572752|5.198357|3.865095|3.110374|3.132347|29.454008|5.050240|10.547443|12.562747|14.242964|36.858105| |3.582214|3.640970|7.238606|3.397421|5.043029|3.498918|2.838018|2.792521|24.733840|4.261111|8.142217|7.297735|9.709161|12.285469|36.858105| |2.999653|3.017312|5.668158|2.715590|4.182498|2.744885|2.314262|2.288962|19.601542|3.196598|5.600462|4.870478|7.267291|7.560308|12.299262|36.858105| |2.450925|2.466732|4.681465|2.333641|3.644385|2.420983|2.107137|2.135204|18.403333|2.828981|4.739338|4.281482|6.987091|6.018247|7.342689|12.420750|36.858105| |2.367346|2.328181|4.461219|2.275509|3.572296|2.395324|2.117174|2.168376|18.685124|2.795296|4.538579|4.059092|6.931100|5.048491|6.306854|7.518144|12.445646|36.858105| |2.609605|2.569884|5.097349|2.625350|4.051106|2.843425|2.492831|2.582308|23.024722|3.426362|5.617134|5.215808|9.055071|5.998445|7.396401|6.470456|7.542994|12.444627|36.858105| |3.300003|3.202310|6.422625|3.192378|4.813408|3.389658|2.840557|2.849685|25.278475|4.107934|7.152138|6.297834|9.547976|7.404870|12.350942|7.591060|6.456176|7.540831|12.431824|36.858105| |4.910069|4.860586|9.182778|3.976687|5.863102|3.785615|2.967049|2.786876|23.365641|4.319290|8.069580|5.776873|7.688556|7.431374|12.156876|7.649374|4.883461|4.361518|4.846557|7.479458|36.858105| |5.510932|6.209944|11.769254|4.647422|6.672542|4.238255|3.205602|2.943060|24.381684|4.752486|9.113528|5.888278|7.634488|7.087597|7.978443|5.785967|4.046071|3.546527|3.899315|5.353056|15.310853|73.516695| |5.121653|4.520231|7.987867|3.596483|5.514613|3.351189|2.710624|2.531960|20.485404|3.646018|6.204755|4.387582|6.298057|5.183723|8.009674|6.390901|4.390074|4.159556|4.493337|6.738122|15.535662|15.254633|73.516695| |2.372313|2.564156|5.544859|3.748022|6.251327|5.032936|7.504787|12.663449|47.907759|4.796478|4.907492|3.233424|6.180999|2.573707|2.328228|1.970682|1.877580|1.922270|2.251112|2.403387|2.297734|4.251154|3.781185|36.858105| |2.285796|2.473325|5.194073|3.574594|6.349135|4.412223|6.611919|7.629465|32.823132|3.883633|4.133695|2.691885|4.971511|2.226958|2.048292|1.762563|1.668746|1.694602|1.943351|2.086377|2.068940|3.864723|3.446258|12.421545|36.858105| |2.262769|2.502426|5.241506|3.591614|6.399210|4.355451|6.242167|6.803647|31.349337|3.822513|4.110115|2.668718|4.892340|2.220422|2.017346|1.745258|1.647378|1.652380|1.877333|2.016873|2.044670|3.873807|3.378761|8.928315|17.490126|0.500000| |2.578574|2.753079|5.747084|4.132325|7.761194|4.869952|7.568754|6.808238|29.930157|3.942391|4.190291|2.649393|4.741031|2.216930|2.087182|1.786169|1.667637|1.695993|1.944725|2.131099|2.162446|4.043636|3.648792|7.621587|12.443956|0.247877|36.858105| |3.189820|3.519097|7.653049|6.096307|11.830540|7.195725|12.598249|7.662123|33.677684|5.007873|5.101446|3.053792|5.280004|2.527103|2.371745|1.994754|1.824681|1.834425|2.110878|2.376508|2.519445|4.817126|4.207432|6.314468|7.469154|0.194258|12.430697|36.858105| |1.952056|2.072304|4.219805|2.793140|5.011529|3.278243|4.361615|4.947817|25.317765|3.009151|3.372352|2.268889|4.231299|1.924627|1.789671|1.568033|1.504020|1.536994|1.744017|1.838535|1.792739|3.307607|3.019707|7.530044|12.462137|0.247646|7.506097|4.876002|36.858105| |17.600147|8.891598|12.563664|5.290869|8.372637|4.174724|3.268713|2.828196|21.055856|3.973555|6.041927|3.671278|5.408454|3.698267|4.292424|3.511608|2.789112|2.700878|2.992918|3.941872|6.374928|11.901911|12.666963|2.333749|2.201983|0.060128|2.442848|2.959280|1.891785|0.500000| |17.552368|8.827110|12.509160|6.347471|11.564774|4.542813|3.684261|3.029845|20.976705|3.883459|5.296372|3.147263|4.839165|2.982190|3.227109|2.698519|2.266145|2.236510|2.497169|3.110306|4.156208|7.929741|7.749785|2.509985|2.443228|0.066371|2.833548|3.537445|2.080397|0.297676|0.500000| |17.511383|8.913420|10.088116|4.635271|8.249306|3.518748|2.902270|2.483473|17.715379|3.196612|4.610300|2.861139|4.368361|2.873329|3.156367|2.764511|2.277037|2.185862|2.351979|2.899891|4.223092|8.290798|8.050400|2.104933|2.054079|0.056766|2.303439|2.782949|1.781888|0.300580|0.300997|0.500000| |8.899006|17.713630|17.064986|6.006975|9.246658|4.445796|3.380777|2.891487|21.543847|4.184243|6.471387|3.808949|5.516583|3.851036|3.924019|3.312258|2.645040|2.430078|2.632319|3.278277|5.410739|13.523751|8.604511|2.365528|2.261652|0.064010|2.452165|3.043274|1.916978|0.217550|0.173815|0.211427|0.500000| |8.790362|17.635282|16.546457|7.513377|13.967355|4.806075|3.788272|3.068030|21.195231|4.016387|5.505445|3.200641|4.869387|3.039354|3.037633|2.592561|2.176224|2.061875|2.256522|2.724007|3.820653|8.319242|6.412469|2.522527|2.501881|0.071155|2.816859|3.635066|2.096924|0.173317|0.209479|0.213014|0.298241|0.500000| |5.025933|6.146294|16.678168|6.776753|8.506118|7.013628|4.626932|4.197101|37.169292|9.244657|25.659844|9.375449|10.849571|7.498335|6.423297|4.380279|3.508305|3.278441|3.911872|5.200160|7.477718|17.315785|9.648614|3.160893|2.773177|0.077082|2.882285|3.559797|2.285904|0.153358|0.125598|0.111835|0.173721|0.134319|0.500000| |3.371840|3.828397|7.867063|3.637865|5.305587|3.789422|3.022467|2.978881|26.914886|4.747105|9.662828|8.964533|10.979986|17.617297|8.896880|6.780494|5.180904|4.162737|4.557428|5.485656|7.219802|14.530662|8.808382|2.454063|2.165438|0.060824|2.161386|2.489876|1.867491|0.104131|0.083524|0.083167|0.119930|0.090674|0.211500|0.500000| |2.759802|2.970199|6.086590|3.024998|4.520531|3.313687|2.789551|2.884767|27.174043|4.243391|7.873150|9.232342|14.047480|17.623850|8.711840|7.142833|6.894465|5.591035|6.376912|6.490661|5.450604|9.111728|7.490243|2.438950|2.102926|0.058254|2.060684|2.297098|1.843988|0.085297|0.071015|0.068731|0.088329|0.072301|0.148974|0.301177|0.500000| |3.073461|2.979050|5.423729|2.600116|4.064587|2.573402|2.184593|2.137319|17.817138|2.909713|4.930332|4.036926|6.132875|5.545615|8.923124|17.560069|8.875054|6.773511|5.681591|6.861616|7.431072|9.550240|13.107753|1.853014|1.674733|0.045893|1.715454|1.912595|1.497450|0.101675|0.076534|0.079863|0.090413|0.071044|0.108960|0.143383|0.142673|0.500000| |2.956090|3.058153|5.651149|2.676732|4.137659|2.668765|2.246267|2.207621|18.712732|3.073424|5.374105|4.563251|6.769351|7.112301|8.786867|17.507196|8.810617|5.483629|4.848343|5.511908|6.915784|10.620333|9.932146|1.903670|1.718059|0.047713|1.736649|1.947775|1.527018|0.094255|0.072851|0.076659|0.095945|0.073444|0.119068|0.208187|0.186687|0.303559|0.500000| |2.248482|2.251106|4.182868|2.094973|3.319394|2.145663|1.889113|1.906100|16.059128|2.451432|4.001858|3.471489|5.739363|4.610249|5.417212|8.843852|17.493810|8.816271|5.493102|4.857141|4.113501|6.244008|6.854323|1.696658|1.525305|0.041935|1.526033|1.660914|1.385573|0.070418|0.057727|0.059006|0.067294|0.055762|0.083155|0.118041|0.142449|0.217032|0.212187|0.500000| |2.327090|2.396731|4.618712|2.322823|3.614264|2.449342|2.142621|2.198749|19.280802|2.906046|4.873741|4.591559|7.721266|6.518845|6.519926|8.776610|17.513172|8.862423|6.737481|5.598456|4.384271|6.850079|6.755536|1.937213|1.710659|0.047139|1.688757|1.842319|1.540820|0.072309|0.060027|0.059863|0.071395|0.059232|0.097807|0.155486|0.240717|0.173491|0.213784|0.304287|0.500000| |2.380788|2.288193|4.300988|2.191167|3.475914|2.266616|2.009092|2.033390|17.084711|2.584030|4.129136|3.516158|5.914247|4.248678|5.587107|6.765680|8.864116|17.486347|8.864886|6.820494|4.250810|6.035805|7.698635|1.810477|1.613258|0.043582|1.631393|1.763650|1.468953|0.076071|0.062529|0.061619|0.066131|0.056285|0.084538|0.101201|0.123005|0.199025|0.139064|0.216086|0.174088|0.500000| |2.091966|2.069579|3.961699|2.054118|3.256226|2.178299|1.962338|2.032875|17.417877|2.525232|3.988961|3.548667|6.325917|4.201856|4.746799|5.477928|8.804254|17.494174|8.788321|5.482648|3.511914|5.307255|5.974824|1.832000|1.615510|0.043755|1.602699|1.712196|1.479814|0.065155|0.055397|0.054032|0.059710|0.051619|0.078957|0.098946|0.133701|0.139063|0.123056|0.210742|0.216103|0.302808|0.500000| |2.459700|2.382980|4.703741|2.477502|3.875635|2.693470|2.416243|2.519669|21.998795|3.177473|4.953236|4.351949|7.844974|4.591727|5.437616|4.849665|5.495710|8.829839|17.500293|8.841683|4.062396|5.943921|7.038905|2.231751|1.925377|0.051146|1.931309|2.067407|1.744743|0.077751|0.066586|0.061799|0.066702|0.058708|0.095336|0.102114|0.132436|0.127159|0.106757|0.123331|0.138737|0.215712|0.211329|0.500000| |2.481973|2.509297|5.073957|2.645734|4.057510|2.943035|2.599085|2.754122|25.504704|3.650501|5.981084|5.994550|11.336250|6.570039|6.631484|5.663828|6.754566|8.830709|17.524568|8.800991|4.387477|6.653993|6.919760|2.401413|2.041769|0.054957|2.008989|2.170763|1.828334|0.077537|0.066197|0.061974|0.071388|0.061728|0.110902|0.134256|0.214863|0.131289|0.126760|0.138567|0.196749|0.173709|0.213933|0.303931|0.500000| |3.505960|3.409766|7.138776|3.633158|5.380557|3.995573|3.310341|3.335552|30.270682|4.984060|8.531976|7.168007|10.940754|6.835203|8.769139|5.499513|4.823459|5.496253|8.832735|17.520153|6.693420|9.265661|10.676584|2.749966|2.345443|0.062325|2.407526|2.701732|2.041680|0.115214|0.094064|0.083461|0.094024|0.080424|0.163530|0.142734|0.161333|0.140431|0.123085|0.106612|0.124785|0.140339|0.123100|0.214149|0.213082|0.500000| |3.403533|3.156392|6.086263|3.020752|4.651519|3.099261|2.625996|2.588984|21.923929|3.570814|5.926215|4.773437|7.382549|5.482526|8.951839|6.888321|5.720442|6.834492|8.846605|17.595109|7.251114|8.886373|14.072326|2.212334|1.954805|0.052350|2.024804|2.252421|1.736092|0.115669|0.089148|0.084092|0.089305|0.074529|0.124802|0.124934|0.135409|0.204187|0.140753|0.128550|0.131026|0.202359|0.139813|0.214536|0.173349|0.304922|0.500000| |2.277041|2.398976|5.110110|3.385671|5.677695|4.399165|6.045917|8.892544|42.358918|4.298889|4.558279|3.072778|5.933731|2.473415|2.279965|1.935574|1.860475|1.935826|2.282306|2.412078|2.232380|4.051382|3.720006|17.475249|8.828262|0.174683|6.654793|5.316162|7.111747|0.062851|0.067374|0.056272|0.061514|0.065006|0.081924|0.064604|0.065547|0.050840|0.051422|0.046713|0.053033|0.050842|0.051458|0.063898|0.067344|0.077117|0.062031|0.500000| |2.173336|2.365581|5.062480|3.304484|5.464730|4.324897|5.741738|8.896631|45.828470|4.376325|4.660565|3.181577|6.249040|2.542268|2.259076|1.933093|1.863416|1.898576|2.208018|2.313485|2.192295|4.059669|3.581732|17.512169|8.817678|0.220267|5.539258|4.857036|6.725968|0.059744|0.062861|0.054038|0.061712|0.064573|0.082846|0.067496|0.068057|0.050121|0.052127|0.046849|0.053990|0.049293|0.050684|0.060520|0.066327|0.072557|0.058702|0.303810|0.500000| |2.554810|2.648261|5.488329|3.864900|7.161336|4.533957|6.585249|6.246319|29.074196|3.787488|4.081277|2.610681|4.696219|2.190852|2.094504|1.789763|1.677929|1.728229|1.995044|2.182039|2.161096|3.972007|3.688157|7.041983|8.888651|0.174700|17.487080|8.838658|6.800771|0.068006|0.078886|0.063301|0.065474|0.074101|0.077857|0.058596|0.056682|0.047995|0.047890|0.042609|0.046936|0.046380|0.045391|0.055690|0.056920|0.069005|0.057943|0.200497|0.141421|0.500000| |2.408852|2.559252|5.168915|3.634795|7.096418|4.001395|5.538099|4.958301|24.295205|3.288881|3.637063|2.326686|4.137532|1.992187|1.889709|1.640220|1.533002|1.553347|1.757673|1.917671|1.970261|3.690032|3.350927|5.521482|8.813381|0.210294|17.509188|8.851086|7.004412|0.062788|0.073558|0.060773|0.063516|0.074055|0.070781|0.054419|0.051651|0.043998|0.044525|0.039264|0.043035|0.041714|0.040895|0.048504|0.050177|0.059353|0.051054|0.139099|0.123526|0.303197|0.500000| |3.110429|3.549654|7.534814|5.893726|12.063583|6.320576|8.923675|6.106677|29.679417|4.519073|4.786322|2.879274|4.935984|2.425111|2.256883|1.921436|1.752907|1.739597|1.973284|2.213972|2.413731|4.698905|4.009717|5.252415|6.476401|0.195499|8.805840|17.526067|4.459093|0.078867|0.093990|0.076556|0.085863|0.105543|0.094541|0.067638|0.061340|0.051115|0.052753|0.044575|0.049333|0.046434|0.045175|0.053240|0.056440|0.068709|0.058332|0.120848|0.121502|0.174098|0.220478|0.500000| |3.545646|3.783945|7.998023|6.467445|13.980344|6.630678|8.904326|5.841814|29.221496|4.600735|4.893360|2.918674|4.956405|2.465646|2.375412|1.998700|1.813409|1.829807|2.100192|2.394443|2.577049|4.895953|4.381886|4.893864|5.492233|0.140933|8.836751|17.632905|4.065376|0.089736|0.113751|0.085451|0.088390|0.109349|0.097691|0.067429|0.061812|0.053844|0.054007|0.045968|0.050320|0.049347|0.047204|0.057390|0.059124|0.075605|0.064029|0.124052|0.108611|0.220565|0.207526|0.306706|0.500000| 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