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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 13433.6292 26200.2165 34850.2932 0.99992 -0.01177 0.00410 0.01175 0.99992 0.00504 -0.00416 -0.00499 0.99998 1 0.00645 0.00331 0.00249 0.13435 0.06888 0.05179 10.96 13.63 18.90 19.77 46.48 47.48 60.17 71.06 80.71 110.16 123.03 141.81 158.86 169.63 175.55 200.51 236.78 262.50 304.77 324.40 326.28 342.78 370.68 374.99 380.75 387.40 421.13 430.69 440.10 462.42 490.90 491.97 503.14 560.94 588.00 601.54 628.36 639.72 653.30 669.34 705.61 736.90 759.22 788.97 863.46 878.45 914.02 915.93 925.59 932.94 946.59 961.59 984.22 1003.82 1039.19 1082.26 1084.40 1131.19 1158.47 1180.23 1206.24 1222.87 1227.40 1253.99 1260.66 1287.16 1296.37 1323.32 1330.22 1336.62 1366.05 1372.00 1445.10 1463.81 1492.69 1499.27 1502.07 1509.90 1561.58 1565.79 1579.82 1591.18 1611.85 1628.59 1656.89 1657.56 1691.51 1703.55 1711.08 1721.95 1725.72 1752.69 1766.66 1775.25 1825.20 1852.19 1869.86 1882.63 1883.50 1898.52 1906.75 1934.64 1983.05 1993.09 2013.87 2018.13 2079.35 2085.61 2102.23 2109.66 2126.33 2153.83 2186.46 2218.54 2223.19 2245.59 2249.29 2256.86 2291.73 2306.08 2326.55 2337.06 2353.54 2353.75 2358.41 2360.47 2380.15 2416.32 2420.38 2463.90 2503.12 2523.92 2533.00 2538.18 2599.80 2606.53 2626.09 2820.99 2873.97 4562.35 4607.60 4623.59 4630.88 4634.99 4665.90 4701.35 4712.03 4716.25 4734.90 4775.82 4789.93 4795.94 4823.63 4823.80 4824.81 4856.24 4859.83 4906.86 4944.99 4959.28 5593.37 5925.00 0.467095 0.496928 0.497873 0.398859 -2142.628376 -2142.598542 -2142.597598 -2142.696612 3.320946D-04 MUNgauss RevisionA2.0 retrievium 28-Dec-2020 DUDE CCc1ccc(cc1)c2csc3c2c(nc(n3)C)S[C@@H](C)C(=O)Nc4cc(ccc4O)C=O C62038899 RHF 6-31G(d) (6D,10F) C1 477.118085 |X|Y|Z| 79.519366 111.915450 38.608100 70.040159 25 6 7 16 20 3 2 |36.858105| |12.422022|36.858105| |7.506804|12.584344|36.858105| |5.660686|7.536512|13.703707|36.858105| 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|1.797636|2.056347|2.103405|1.955207|1.925235|2.031449|2.200266|2.244595|1.925168|1.721851|11.524307|1.819484|2.009754|2.243219|2.988409|1.950642|2.437846|1.869304|18.594905|2.896398|0.079399|2.499243|3.667864|6.426861|6.174077|6.811616|7.900313|13.748600|36.858105| |1.771021|2.020288|2.113675|1.976077|1.982428|2.131347|2.308626|2.297755|2.054379|1.835351|12.407829|1.980052|2.177203|2.449424|3.301333|2.154725|2.673326|2.071231|19.925362|3.130246|0.088615|2.623398|3.895057|6.414553|7.064254|7.864228|6.872383|7.970995|13.794411|36.858105| |1.871560|2.163663|2.318431|2.189272|2.230191|2.423146|2.604405|2.538935|2.352860|2.065670|13.971248|2.286135|2.547751|2.954087|3.999592|2.544554|3.095232|2.424118|24.490762|3.998689|0.115095|3.181056|5.169444|7.924692|10.879573|13.633947|7.974112|6.916686|7.959230|13.772040|36.858105| |1.801266|2.060221|2.250258|2.149410|2.240744|2.484051|2.646687|2.498695|2.485617|2.192328|15.123592|2.510343|2.755923|3.214299|4.469690|2.868680|3.453155|2.755132|25.215562|4.096701|0.126018|3.198205|4.803483|6.991003|9.876451|8.147466|5.289831|4.637743|5.221586|7.939040|14.065725|73.516695| |1.913535|2.214639|2.186697|2.034114|1.945261|1.981634|2.122389|2.238897|1.832673|1.633934|10.773938|1.686087|1.880889|2.088561|2.738295|1.778303|2.235688|1.692003|17.854626|2.756613|0.072009|2.496199|3.538456|6.919757|5.232352|5.071207|7.685679|12.866132|7.663377|5.080380|4.498453|6.060739|36.858105| |1.785133|2.028150|1.982151|1.840431|1.758068|1.791317|1.921454|2.030081|1.664461|1.501590|9.945350|1.538825|1.698267|1.860177|2.448503|1.612559|2.043992|1.543429|15.523164|2.358272|0.062417|2.160886|2.907018|5.564997|4.289166|3.994113|5.312173|8.046289|6.661135|4.495820|3.801624|5.330071|15.988019|73.516695| |17.553187|8.764546|6.798693|5.973818|4.381032|3.765999|3.959488|5.020403|2.962977|2.776727|15.772981|2.171076|2.484059|2.331323|2.738559|1.855018|2.587378|1.624466|18.426314|2.136170|0.054619|2.027233|2.134851|3.932485|2.704599|1.903937|1.928063|1.795050|1.668943|1.652592|1.754374|3.026238|1.769960|2.936390|0.500000| |17.552957|8.764774|6.798715|5.029109|3.963813|3.765817|4.374650|5.958687|2.962947|2.781736|15.786296|2.169158|2.480265|2.325022|2.731099|1.851126|2.583947|1.620865|18.356631|2.126337|0.054951|1.964018|2.159035|3.926945|2.802735|2.002532|2.020014|1.901071|1.787440|1.774769|1.870255|3.224193|1.861513|3.102733|0.301818|0.500000| |17.546347|8.776900|5.480106|4.426299|3.411623|3.100037|3.409391|4.421856|2.506532|2.333194|13.680466|1.915284|2.177175|2.097575|2.502108|1.688722|2.324463|1.499376|16.881973|2.019828|0.051698|1.904455|2.081866|3.882577|2.672965|1.928993|1.992860|1.888361|1.750417|1.706198|1.782080|3.025604|1.894222|3.168172|0.301158|0.301149|0.500000| |8.852158|17.547768|8.920011|7.137357|4.727947|3.969120|4.219915|5.677985|3.038295|2.668281|15.423359|2.250009|2.661078|2.637925|3.072739|2.009776|2.714210|1.759823|22.721045|2.639508|0.065231|2.491985|2.736706|5.252343|3.368482|2.375057|2.470733|2.254071|2.025835|1.971327|2.111195|3.547180|2.242980|3.637899|0.210694|0.172986|0.213083|0.500000| |8.852500|17.547574|8.919672|5.674205|4.218487|3.968857|4.729112|7.143482|3.038235|2.672683|15.435664|2.247871|2.656418|2.628829|3.062244|2.004843|2.710257|1.755262|22.591137|2.621095|0.065792|2.378040|2.787719|5.239074|3.562286|2.573471|2.671903|2.473572|2.247301|2.187223|2.320853|3.875442|2.436930|3.966641|0.172987|0.210712|0.213088|0.304162|0.500000| |5.553895|6.989695|8.910859|17.699364|8.951362|5.640262|4.968396|5.664978|4.111123|3.524707|19.475725|2.831095|3.435914|3.279378|3.692670|2.413037|3.311555|2.055004|27.327788|2.963673|0.072871|2.871468|2.839439|5.275138|3.394159|2.276524|2.272774|2.024036|1.842712|1.843703|2.025149|3.510589|1.957904|3.160986|0.173417|0.129186|0.125370|0.213555|0.143753|0.500000| |3.549460|4.088563|5.628438|8.933427|17.714872|8.916646|5.660676|4.969271|7.036178|5.574450|28.628670|4.236942|5.449989|4.736530|5.014251|3.282021|4.643644|2.645779|34.994521|3.473431|0.087006|3.360180|3.032123|5.307175|3.609528|2.317773|2.212770|1.941496|1.799287|1.853216|2.083610|3.741104|1.823657|2.937680|0.106378|0.093236|0.083501|0.112219|0.097186|0.216563|0.500000| |3.545059|4.088033|5.628380|4.969517|5.660756|8.918775|17.714278|8.930867|7.040708|5.665845|28.808403|4.208095|5.368948|4.630021|4.920910|3.237653|4.602831|2.613485|34.047395|3.386939|0.090748|2.811513|3.224462|5.291593|4.323253|2.874976|2.623821|2.339826|2.257744|2.410826|2.724172|5.023005|2.106549|3.406709|0.093103|0.106168|0.083424|0.097221|0.112254|0.107782|0.124288|0.500000| |5.538149|6.988986|8.911967|5.664752|4.968031|5.639875|8.948883|17.698512|4.111405|3.546977|19.529756|2.822120|3.414904|3.243071|3.654596|2.395029|3.296337|2.039611|26.867526|2.909264|0.075024|2.505930|2.995544|5.259889|3.966910|2.797605|2.725835|2.488980|2.345684|2.390282|2.597524|4.502958|2.321914|3.770128|0.128838|0.172568|0.125132|0.143878|0.213932|0.124248|0.107776|0.216482|0.500000| |2.846725|2.953743|3.766502|4.142480|5.413056|6.832182|5.498345|4.179819|8.864854|17.784560|55.198235|5.432892|5.697033|4.051403|4.558562|3.352626|5.415724|2.678162|24.619302|2.637182|0.072096|2.414783|2.347664|3.921020|3.044017|2.005761|1.861390|1.684602|1.629262|1.722535|1.912040|3.570639|1.558959|2.563010|0.082660|0.082980|0.068070|0.075052|0.075289|0.098627|0.145088|0.148954|0.099802|0.500000| |1.585829|1.754727|2.006783|2.106100|2.405834|2.661463|2.472756|2.150374|3.122041|2.878737|23.547048|4.504190|4.084125|4.828139|9.595241|8.934333|8.290052|17.562802|26.160902|4.036892|0.140627|3.705715|3.231551|4.846338|4.447311|2.708442|2.300754|2.020094|2.003565|2.254653|2.664901|5.529330|1.773362|2.873731|0.043735|0.044092|0.040843|0.047780|0.048243|0.054431|0.067891|0.071494|0.056232|0.068964|0.500000| |1.537470|1.675463|1.919413|2.045517|2.366846|2.595174|2.354664|2.037567|3.141628|3.038756|26.822717|4.984093|4.053818|4.315414|7.822493|8.933698|10.363896|17.634274|22.684014|3.243196|0.104184|3.125234|2.637621|4.108442|3.535612|2.214979|1.942028|1.730444|1.709794|1.886310|2.169033|4.359992|1.550429|2.535225|0.042894|0.042815|0.039514|0.045606|0.045511|0.053198|0.068213|0.067545|0.052876|0.072687|0.299318|0.500000| |1.588087|1.756185|2.008470|2.163708|2.492240|2.663506|2.391979|2.097179|3.123752|2.879149|23.541282|4.505206|4.087369|4.832252|9.603665|8.937047|8.288115|17.565278|26.171947|4.044825|0.132370|4.118926|3.122101|4.821363|4.046710|2.461987|2.156262|1.886256|1.833248|2.009106|2.343736|4.643165|1.687799|2.731844|0.044273|0.043702|0.040896|0.048410|0.047670|0.056757|0.072532|0.067129|0.054049|0.068973|0.302590|0.299265|0.500000| |2.186149|2.609788|2.946381|3.248867|3.468428|3.306078|2.992333|2.848588|3.204212|2.654333|17.623397|3.065118|3.640174|4.682857|6.148709|3.519810|4.091634|3.171698|45.153258|8.821202|0.173731|17.625807|6.912719|12.863248|6.386271|3.667567|3.483146|2.787210|2.444171|2.503720|2.970029|5.154761|2.550567|3.912141|0.060141|0.057353|0.056486|0.076206|0.070795|0.088197|0.098979|0.077140|0.071693|0.066198|0.085878|0.075428|0.095109|0.500000| |1.861855|2.167803|2.413409|2.577902|2.769288|2.765449|2.567464|2.413035|2.798452|2.385646|16.547746|2.913156|3.288111|4.288510|6.345815|3.688896|4.101289|3.567157|36.056081|8.847929|0.212594|17.542039|6.872984|11.071871|6.969076|3.901762|3.542503|2.840616|2.543354|2.665376|3.216592|5.719126|2.536747|3.906784|0.050974|0.049655|0.048531|0.062105|0.059778|0.069233|0.078384|0.068682|0.062271|0.059348|0.100070|0.082865|0.110209|0.301148|0.500000| |1.988950|2.309269|2.658560|2.954183|3.337986|3.315966|2.917084|2.650928|3.480734|2.906394|20.269469|3.736579|4.298686|5.910461|8.836235|4.840261|5.241940|4.363991|45.280388|8.862332|0.214544|17.604307|5.511265|8.720764|5.795862|3.276374|2.956068|2.433340|2.221837|2.346982|2.802832|5.134080|2.192837|3.430797|0.055220|0.053095|0.051075|0.065773|0.062290|0.078757|0.097834|0.077007|0.066605|0.070610|0.114084|0.099025|0.137942|0.299798|0.300877|0.500000| |2.013424|2.365195|2.664805|2.615675|2.785174|3.078091|3.164239|2.921138|3.081073|2.595934|17.667339|3.095323|3.571950|4.590156|6.366369|3.698968|4.233283|3.408090|39.625722|7.648126|0.245547|4.971635|9.445605|10.867944|26.075819|9.380728|5.747617|4.290567|4.092886|4.952190|7.727740|15.682067|3.303888|4.980842|0.053285|0.055472|0.052150|0.064389|0.068328|0.066327|0.072976|0.091023|0.079002|0.064502|0.105264|0.080466|0.091266|0.118782|0.134376|0.118043|0.500000| |2.174997|2.623083|2.711885|2.578111|2.504026|2.547741|2.678275|2.769123|2.341489|2.016475|13.178514|2.137183|2.461007|2.867525|3.717159|2.305146|2.823561|2.151580|26.687281|4.438125|0.109004|3.832201|6.867418|15.254905|9.517129|8.974369|17.803251|8.894582|5.634851|4.958365|5.670309|7.597149|7.104453|8.746599|0.056371|0.058119|0.058213|0.074497|0.078641|0.068156|0.065105|0.072633|0.076952|0.052373|0.062535|0.053415|0.060063|0.109775|0.106928|0.087876|0.143301|0.500000| |1.699385|1.918025|1.937331|1.797598|1.761199|1.849714|2.003731|2.057178|1.754379|1.586573|10.645743|1.659606|1.816127|1.997754|2.664410|1.763148|2.224332|1.698437|16.273181|2.490982|0.068418|2.195968|3.047265|5.404476|4.917534|4.922778|5.636782|8.940503|17.751106|8.900193|5.649245|7.470310|7.097917|13.130683|0.043814|0.047051|0.046331|0.052482|0.058283|0.047324|0.045838|0.057114|0.060076|0.041999|0.050365|0.043545|0.046290|0.060002|0.062108|0.054911|0.092705|0.124156|0.500000| 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