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1561.1282 1563.0211 1578.6820 1610.5919 1630.9728 1633.5583 1638.4944 1640.1649 1643.7069 1650.2834 1652.4652 1656.4171 1662.4841 1747.5667 1771.9944 1796.4560 1809.6735 1900.9665 1975.2737 1981.2607 1983.3908 2051.4580 3166.4528 3194.2689 3196.6610 3202.9827 3214.2507 3222.0289 3239.0166 3247.7916 3256.8046 3258.9575 3261.4338 3266.5846 3268.6973 3282.8166 3286.6361 3318.0176 3336.4588 3361.5915 3444.7230 3449.5723 3469.7421 3798.6383 3865.5990 3903.7187 3910.5276 7.1005 5.1652 4.0139 4.6055 4.5665 4.4004 4.9489 5.4739 3.2622 5.2903 6.0024 6.3653 4.4823 5.7415 5.8553 7.9928 5.5935 6.1048 6.3090 2.9028 2.2806 2.3822 1.6137 3.6484 5.2241 1.7193 3.0412 6.0829 4.0240 5.8879 5.2854 3.1963 2.9358 2.4385 1.3390 2.6484 5.1940 4.5550 5.5599 4.8162 5.7223 2.5333 1.5491 1.5648 3.9515 1.6169 6.6868 3.0879 3.8402 2.8972 3.9327 2.7766 4.1457 2.9344 3.9700 1.7317 2.8901 4.6059 4.5450 3.4721 1.7025 3.6311 4.2319 5.3352 2.8275 3.7258 1.6896 3.7956 4.5614 1.7518 2.6882 1.5034 1.5373 2.0133 2.3086 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1351.53 1388.14 1395.82 1424.98 1442.35 1461.31 1469.24 1493.70 1501.73 1511.70 1515.44 1535.01 1570.19 1592.38 1609.36 1631.64 1656.24 1693.80 1706.70 1723.50 1742.32 1773.28 1777.81 1795.12 1809.00 1817.83 1855.92 1874.67 1879.96 1921.70 1928.29 1933.02 1951.68 1982.82 1999.12 2029.56 2045.24 2066.93 2079.17 2108.40 2111.55 2125.11 2134.96 2168.16 2176.08 2189.27 2208.94 2213.94 2223.10 2231.42 2238.90 2246.12 2248.84 2271.37 2317.28 2346.61 2350.33 2357.43 2359.83 2364.93 2374.39 2377.53 2383.21 2391.94 2514.36 2549.50 2584.70 2603.72 2735.07 2841.98 2850.59 2853.66 2951.59 4555.82 4595.84 4599.28 4608.38 4624.59 4635.78 4660.22 4672.85 4685.82 4688.91 4692.48 4699.89 4702.93 4723.24 4728.74 4773.89 4800.42 4836.58 4956.19 4963.17 4992.19 5465.39 5561.73 5616.58 5626.38 0.493750 0.522207 0.523152 0.428960 -1816.433070 -1816.404612 -1816.403668 -1816.497860 3.159215D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE CC(C)C[C@@H](C(=O)Nc1nc(cs1)c2cc([nH]c2)C(=O)N)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O C39554916 RHF 6-31G(d) (6D,10F) C1 455.162726 |X|Y|Z| 59.310303 28.916439 136.960605 61.700716 22 6 7 16 17 4 1 |36.858105| |12.435418|36.858105| |7.569246|12.436143|36.858105| |7.426560|12.386644|7.603124|36.858105| |6.081874|7.332694|4.858810|12.306570|36.858105| |6.265690|7.252227|4.653678|8.818060|17.585659|0.500000| |4.105602|4.915820|3.804079|7.349614|12.418684|0.252393|36.858105| |3.463585|3.878525|3.152215|5.355977|7.916576|0.175786|15.952478|73.516695| |3.664876|4.621818|3.765198|6.301816|7.812115|0.198382|13.967334|15.115416|53.358707| |2.896653|3.495185|3.041006|4.386980|5.045640|0.133047|7.763741|11.989014|18.741411|36.858105| |2.640370|3.199490|2.891261|3.773624|4.039054|0.110703|5.316640|8.282041|11.285184|14.936439|53.358707| |2.223952|2.602828|2.403494|3.003426|3.209961|0.087693|4.100446|6.937727|7.409411|8.687103|18.751150|36.858105| |2.123418|2.430750|2.226166|2.850727|3.133871|0.084103|4.121542|7.495607|6.870243|7.931570|11.301390|14.181886|36.858105| |2.448425|2.797415|2.477087|3.448839|4.032100|0.104542|5.958192|11.858982|9.380248|10.995716|10.127717|7.491608|10.979584|388.023441| |1.992319|2.312485|2.190995|2.567840|2.661015|0.073765|3.185491|5.362773|5.475557|5.371122|10.614465|12.984913|7.558943|33.983718|36.858105| |2.004544|2.351597|2.278237|2.544382|2.549644|0.071232|2.928516|4.802034|5.019110|4.500298|8.718061|7.395874|4.994555|26.677711|13.384196|36.858105| |1.763896|2.028019|1.984838|2.157393|2.159987|0.060526|2.429301|4.056178|3.984248|3.447230|6.056021|5.198675|4.011422|21.836562|8.486855|14.021597|36.858105| |1.646126|1.865274|1.806305|2.003032|2.043751|0.057080|2.327959|3.977958|3.747921|3.309756|5.609999|5.234304|4.310648|22.354300|8.611370|8.617284|13.856144|53.358707| |1.522329|1.706048|1.655682|1.817097|1.856534|0.051987|2.090765|3.599461|3.299258|2.851787|4.656485|4.192818|3.655474|19.661487|6.034429|6.037741|9.051840|26.081506|0.500000| |1.749373|1.986878|1.893458|2.176746|2.263883|0.062915|2.656853|4.588366|4.333098|4.035128|6.956786|7.494508|6.084532|28.168436|13.934719|8.518769|8.573890|19.167409|0.254066|36.858105| |1.656650|1.892727|1.885970|1.970562|1.940606|0.054556|2.122163|3.532544|3.402858|2.812093|4.709143|3.761544|3.074279|17.833316|5.160189|7.460032|12.919689|10.334058|0.189357|5.241817|36.858105| |1.724730|1.981045|1.994702|2.029015|1.971384|0.055750|2.118129|3.480517|3.396571|2.729516|4.535861|3.428010|2.801377|16.869933|4.398885|6.370036|8.119793|7.248066|0.134605|4.180630|15.922071|73.516695| |1.481763|1.668991|1.667003|1.736269|1.716012|0.048057|1.869283|3.157159|2.930815|2.408909|3.893008|3.159575|2.713703|15.846119|4.152375|5.160653|7.916249|9.136176|0.197740|4.581472|13.840236|15.015942|53.358707| |5.772093|5.623920|4.046932|7.590251|13.145114|0.261581|7.865543|12.651351|7.089561|3.912326|4.359209|2.698043|2.723488|24.869641|2.275404|2.164048|1.877110|2.454937|0.046059|1.990008|1.700989|3.054833|2.080379|53.358707| |4.667173|4.529745|3.618784|6.044420|7.570589|0.158432|6.137781|11.363636|5.885052|3.477968|3.910996|2.495021|2.570835|23.449520|2.116407|2.004854|1.755535|2.312690|0.043551|1.872118|1.595860|2.849897|1.970661|18.668193|36.858105| |4.284674|4.418014|3.748465|6.162586|6.518732|0.134627|5.768858|10.569049|5.819549|3.500651|3.960438|2.535272|2.611453|23.643090|2.152364|2.046068|1.787984|2.348158|0.044095|1.897611|1.626712|2.902145|2.010013|11.323311|16.029757|73.516695| |3.817179|3.502004|2.900218|4.169035|5.096266|0.122310|4.486985|8.788782|4.626386|2.892548|3.326042|2.185862|2.282386|20.401381|1.881320|1.774636|1.578488|2.102290|0.039963|1.696532|1.441907|2.565708|1.798523|11.051280|12.564252|13.958163|36.858105| |3.570583|3.223339|2.768599|3.716372|4.187115|0.101942|3.698385|7.073236|3.993994|2.543181|2.984123|1.981089|2.060748|17.963721|1.728490|1.642777|1.472402|1.959497|0.037386|1.569084|1.355403|2.415561|1.699130|8.146239|8.900199|12.547478|17.614813|0.500000| |3.017365|2.907781|2.470251|3.485415|4.307531|0.105413|4.324962|9.359008|4.523430|2.958535|3.364329|2.262765|2.433444|22.230296|1.928897|1.785830|1.593289|2.151638|0.040971|1.754999|1.442758|2.540621|1.809083|8.002644|7.696939|10.844727|12.337984|0.244634|36.858105| |2.633769|2.493050|2.139768|2.846525|3.459839|0.089819|3.461980|7.223030|3.816287|2.561436|2.981966|2.039663|2.194600|19.420923|1.765258|1.634446|1.475517|2.006515|0.038512|1.629728|1.342051|2.360176|1.693634|6.061442|5.038062|7.400075|7.514216|0.176564|12.664046|36.858105| |2.703890|2.488307|2.117560|2.747675|3.340189|0.090009|3.209825|6.389164|3.596379|2.392258|2.824855|1.922276|2.036163|17.636186|1.681621|1.570387|1.422927|1.927974|0.037115|1.555264|1.301768|2.300558|1.641936|5.858519|4.509786|6.492577|6.575008|0.157710|7.642691|14.452560|36.858105| |3.267880|2.879412|2.388053|3.102527|3.814106|0.105315|3.416022|6.467289|3.795747|2.447959|2.901812|1.936999|2.010022|17.297129|1.700187|1.606814|1.449735|1.943436|0.037319|1.558541|1.332451|2.374013|1.670570|7.013376|5.026349|6.884335|7.237458|0.168670|6.317082|7.613162|12.665324|36.858105| |4.209826|3.631441|2.910167|4.036168|5.103645|0.134360|4.222028|7.807895|4.468065|2.767399|3.229922|2.109609|2.170075|19.008716|1.833161|1.741138|1.553276|2.062510|0.039319|1.656014|1.425030|2.549298|1.773719|11.090379|7.973087|9.578655|12.394659|0.241853|7.377832|6.560505|7.465688|12.417423|36.858105| |4.704126|3.785892|3.057080|3.993557|4.680504|0.124922|3.721245|6.605159|4.077857|2.524684|3.003585|1.959419|1.989822|17.029548|1.725089|1.659089|1.486209|1.961388|0.037462|1.560216|1.375663|2.475649|1.713556|9.461711|6.835452|8.880201|8.915015|0.224360|5.489826|4.991763|5.670200|8.895552|17.510092|0.500000| |5.130122|4.555605|3.390544|5.195087|7.700333|0.213890|5.701647|9.839752|5.736920|3.364156|3.852280|2.441573|2.476214|22.065655|2.091603|1.986479|1.746874|2.302140|0.043558|1.858966|1.590782|2.855337|1.957717|18.747148|8.270158|9.849070|7.991478|0.161280|5.885145|5.012373|5.346905|7.371805|12.552204|0.256830|36.858105| |4.878143|4.372361|3.242755|4.656490|6.727584|0.225455|5.240089|8.718957|5.657854|3.350966|3.905233|2.468233|2.472871|21.579457|2.129700|2.028386|1.786285|2.351376|0.044560|1.895109|1.627477|2.929492|1.996884|11.373144|5.547568|7.498743|5.397528|0.119529|4.535533|4.213675|4.681058|6.332898|7.813486|0.184914|16.003885|73.516695| |17.575075|8.717953|5.486256|6.621674|6.641547|0.207162|4.352021|6.580307|5.129585|2.965153|3.629235|2.250796|2.167691|17.997399|2.001133|1.989388|1.751771|2.243255|0.042409|1.762994|1.634393|3.007705|1.992859|9.171096|4.992309|7.606630|4.217474|0.106081|3.290660|2.908532|3.054040|3.837748|5.029535|0.156596|6.599815|11.611741|0.500000| |17.524512|8.769499|6.758111|6.792878|5.514402|0.144966|3.858128|5.991582|4.579481|2.708970|3.338425|2.097103|2.029075|16.726707|1.877458|1.878115|1.661937|2.124179|0.040190|1.659581|1.562193|2.875759|1.915874|7.866436|5.132565|8.550188|4.177836|0.112458|3.184578|2.737775|2.784465|3.353752|4.437450|0.143291|4.998403|7.896438|0.300674|0.500000| |17.550981|8.805557|7.042683|5.444794|4.605322|0.135918|3.389046|5.186633|4.282062|2.569057|3.265030|2.045314|1.940549|15.549757|1.865002|1.897607|1.686894|2.135370|0.040494|1.650099|1.602831|2.987574|1.956311|5.963815|3.706604|6.159345|3.195236|0.084716|2.601151|2.331901|2.418218|2.898569|3.546970|0.110724|4.134281|7.297474|0.303059|0.301670|0.500000| |8.929791|17.476600|8.928638|8.894163|6.784287|0.215699|4.851128|6.700355|6.617075|3.670495|4.675094|2.749597|2.519073|20.286488|2.457840|2.523352|2.163543|2.686667|0.050037|2.097609|2.018331|3.783765|2.399592|6.791583|3.917384|6.652379|3.151785|0.079696|2.702101|2.367833|2.385607|2.751673|3.353049|0.095279|4.302347|7.844170|0.215002|0.173661|0.212182|0.500000| |6.839669|8.772112|17.530792|6.855318|4.480608|0.114188|3.563327|5.413719|4.653785|2.813164|3.601074|2.242193|2.111450|16.809797|2.041411|2.102753|1.847663|2.309980|0.043374|1.780974|1.756988|3.277397|2.135711|5.404653|3.753832|7.150500|2.998371|0.081318|2.523437|2.165540|2.126473|2.384697|2.930410|0.086526|3.290630|5.428699|0.138890|0.199603|0.173335|0.173642|0.500000| |5.485907|8.743665|17.543559|6.964625|4.559240|0.120496|3.825528|5.596531|5.434470|3.268710|4.327541|2.614210|2.378465|18.507263|2.397218|2.533039|2.183763|2.668186|0.049568|2.046863|2.077109|3.931698|2.474461|4.999449|3.323057|6.241524|2.668566|0.070431|2.340498|2.028241|1.987434|2.199300|2.635524|0.075212|3.069788|5.262704|0.122371|0.138628|0.142606|0.212880|0.301521|0.500000| |6.930146|8.776064|17.553388|5.504797|4.012477|0.111765|3.222900|4.853542|4.384257|2.677365|3.527794|2.189271|2.023526|15.735426|2.031244|2.131437|1.882409|2.328018|0.043829|1.774496|1.812477|3.435593|2.188785|4.727592|3.109733|5.606885|2.597034|0.069452|2.226825|1.970181|1.974584|2.235936|2.664939|0.078677|3.058412|5.325932|0.142185|0.167213|0.212722|0.213972|0.301575|0.301749|0.500000| |5.478672|8.911562|7.166012|17.562664|8.822233|0.194847|7.315191|9.308113|10.079483|5.087835|6.050780|3.418841|3.163105|26.768925|2.901928|2.904481|2.413396|3.009876|0.055136|2.407190|2.188736|4.013828|2.594673|7.720458|4.863083|9.262329|3.532996|0.088568|3.121604|2.580848|2.465072|2.704542|3.366006|0.091231|4.186417|6.916409|0.137395|0.140149|0.123520|0.215191|0.174511|0.217476|0.144757|0.500000| |6.710583|8.794950|6.922985|17.633859|8.840093|0.176628|6.170393|8.922203|6.958311|3.842021|4.510193|2.734789|2.652372|22.846952|2.354860|2.321795|1.994957|2.542279|0.047317|2.024783|1.831905|3.335825|2.221691|10.032376|6.984201|14.281480|4.553960|0.116192|3.698300|2.940708|2.791978|3.120167|4.138353|0.115466|4.933345|7.447211|0.161807|0.199859|0.139114|0.173842|0.204813|0.172306|0.140652|0.306831|0.500000| |3.963005|5.307611|4.298990|6.843346|7.439254|0.205492|9.262981|10.836948|26.021135|9.542404|10.762088|5.053800|4.386097|37.437752|3.981007|3.853534|3.030737|3.770796|0.067628|3.123066|2.624601|4.751161|3.032931|6.545582|3.930647|6.921444|3.114806|0.075986|2.957418|2.538096|2.437927|2.620880|3.082860|0.080187|3.961255|7.115851|0.110997|0.098053|0.095382|0.164302|0.104075|0.129968|0.101751|0.239496|0.144521|0.500000| |1.905034|2.144385|1.985549|2.476576|2.699802|0.072566|3.423117|6.370425|5.391305|5.518499|7.794246|8.753644|17.807604|55.053836|6.527294|4.424184|3.809074|5.905613|0.104837|6.213482|2.948029|4.693640|3.650949|3.287403|2.318132|4.190917|2.100170|0.053165|2.264762|2.072319|1.918924|1.871684|1.992494|0.050858|2.227852|3.947935|0.054009|0.050947|0.048715|0.061336|0.052773|0.058574|0.050565|0.075173|0.065015|0.097817|0.500000| |2.186430|2.618385|2.562471|2.812458|2.751856|0.076986|3.110930|4.966501|5.438264|4.668186|9.120895|6.471863|4.472875|25.897784|8.530945|17.824114|8.802237|7.993344|0.127345|5.822665|6.530712|11.538349|6.161948|3.120297|2.107533|3.837218|1.842419|0.047393|1.828335|1.660940|1.600223|1.653785|1.811250|0.048219|2.083021|3.778463|0.059702|0.056513|0.057547|0.078736|0.064898|0.080634|0.066407|0.090938|0.070479|0.120941|0.107343|0.500000| |1.660387|1.861733|1.763819|2.046313|2.156624|0.059808|2.541013|4.486684|4.038233|3.744077|6.049094|6.411463|6.118048|28.103688|8.602915|5.791000|5.894071|12.272818|0.213971|17.800240|4.161251|6.092662|5.274258|2.621734|1.824485|3.275813|1.672079|0.042955|1.751007|1.638518|1.559075|1.547165|1.628996|0.042434|1.814007|3.283631|0.046754|0.043975|0.043448|0.054251|0.046399|0.052414|0.045953|0.062045|0.053277|0.079293|0.194702|0.122985|0.500000| |1.442218|1.620759|1.616833|1.702055|1.687089|0.046915|1.852099|3.156329|2.889770|2.399249|3.847112|3.199005|2.798263|16.119296|4.206520|4.940301|7.348592|9.759737|0.219462|4.845348|9.344697|11.038696|26.013854|2.055418|1.440450|2.621505|1.316648|0.034588|1.332214|1.246303|1.202665|1.216741|1.290640|0.034550|1.418126|2.558600|0.039609|0.038255|0.038705|0.047209|0.042549|0.048884|0.043111|0.051893|0.044722|0.060323|0.078238|0.117536|0.115718|0.500000| |1.426085|1.600137|1.611976|1.649310|1.618035|0.045339|1.741482|2.937095|2.704758|2.184728|3.474891|2.751850|2.395064|14.343734|3.461456|4.240636|5.796617|6.763115|0.145256|3.701364|9.545528|13.997269|25.979334|1.969999|1.373738|2.492606|1.256426|0.033103|1.258187|1.179809|1.146752|1.169444|1.241087|0.033454|1.364467|2.472835|0.039011|0.037677|0.038635|0.046875|0.042215|0.048798|0.043468|0.050111|0.043207|0.057387|0.065595|0.109020|0.089479|0.316356|0.500000| |3.036489|3.028628|2.543885|3.742194|4.863484|0.117450|5.303803|12.690456|5.335636|3.493080|3.854714|2.580126|2.815754|26.915354|2.153949|1.967780|1.739416|2.355939|0.044621|1.944738|1.558050|2.732062|1.944432|8.637436|7.586614|10.914446|8.770741|0.175336|17.535768|8.971455|6.241028|5.426247|6.327427|0.132561|6.048670|8.518482|0.092127|0.086865|0.072330|0.079249|0.071141|0.067858|0.063205|0.094621|0.107492|0.093752|0.072039|0.055792|0.053980|0.039815|0.037368|0.500000| |2.754604|2.690311|2.352100|3.227237|3.774291|0.091478|3.863232|8.293439|4.170515|2.786001|3.199530|2.178779|2.357442|21.279651|1.867143|1.729462|1.549440|2.097113|0.039985|1.706982|1.405991|2.469642|1.771183|6.571758|6.590493|10.743490|8.864539|0.226299|17.572753|8.895265|5.763875|4.811042|5.479545|0.125525|4.555267|6.500534|0.081148|0.081832|0.066624|0.068944|0.067677|0.062401|0.058829|0.081885|0.097479|0.076007|0.061549|0.049079|0.047398|0.036379|0.034257|0.305509|0.500000| |2.303984|2.213566|1.934852|2.515606|2.987757|0.077907|3.081247|6.467072|3.494085|2.408952|2.828394|1.968606|2.143141|18.759270|1.711347|1.575870|1.431729|1.962053|0.037798|1.595465|1.301469|2.277505|1.651924|4.961245|4.090449|6.373699|5.462480|0.137880|8.632729|17.689659|9.191591|5.488978|4.785879|0.108476|3.950402|6.165481|0.069622|0.066281|0.057383|0.058786|0.054422|0.051465|0.049692|0.064643|0.072119|0.064482|0.056981|0.044160|0.044894|0.033892|0.031949|0.198930|0.216000|0.500000| |2.389627|2.206886|1.905072|2.394067|2.849161|0.078067|2.771905|5.455619|3.199350|2.166812|2.595410|1.786978|1.893894|16.081578|1.578977|1.475157|1.347230|1.833603|0.035481|1.474166|1.236442|2.182023|1.567197|4.759804|3.593894|5.385764|4.807293|0.122042|5.498638|9.189969|17.684253|8.669424|5.414673|0.125193|4.246167|7.026842|0.074394|0.067848|0.060456|0.059398|0.052987|0.049916|0.049849|0.060489|0.067124|0.060704|0.050048|0.041555|0.041235|0.031896|0.030442|0.133194|0.126754|0.222403|0.500000| |3.246381|2.875891|2.361189|3.045517|3.808405|0.110049|3.426922|6.378610|3.869773|2.498836|2.976491|1.982735|2.046523|17.494386|1.743336|1.647123|1.486313|1.992890|0.038297|1.598752|1.364682|2.433737|1.707423|6.647384|4.393098|6.142145|5.545552|0.129266|5.091389|5.960444|8.926144|17.551132|8.872735|0.194740|7.352020|13.261168|0.108205|0.089460|0.080876|0.078260|0.064366|0.060626|0.061905|0.074266|0.082625|0.074676|0.052804|0.047037|0.044086|0.034441|0.033167|0.132997|0.110926|0.129592|0.207865|0.500000| |3.106989|2.678902|2.266286|2.804673|3.290286|0.091233|2.920689|5.423490|3.333097|2.167476|2.611628|1.752837|1.807262|15.234331|1.557924|1.484281|1.348402|1.804557|0.034784|1.435737|1.248964|2.231527|1.571796|5.817424|4.264406|6.103297|5.886422|0.154465|5.013053|5.944691|9.000455|17.535167|8.857059|0.234947|5.665980|9.030866|0.099952|0.089799|0.078262|0.070840|0.063346|0.057635|0.059697|0.068178|0.079096|0.064888|0.047023|0.042482|0.039552|0.031774|0.030684|0.118738|0.114774|0.129512|0.212100|0.305539|0.500000| 1814.901181 -10854.993826 4144.112589 -214.712352 -5110.692408 3293.765543 -1816.926865 2.001116 40C0E80000000002 44D020A76DA3C854 445133E5CA484D26 41DA1DBF44FFFFFE 4061800000000001 4392BCD4EF830057