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Cc1cc(cc(c1)N([C@@H](c2ccncc2)C(=O)NC(C)(C)C)C(=O)c3c(nc(s3)C)C)C C12645559 RHF 6-31G(d) (6D,10F) C1 450.208948 |X|Y|Z| 70.725343 86.514534 42.987374 64.072011 20 6 7 16 16 3 1 |36.858105| |12.605917|36.858105| |7.547993|13.769008|36.858105| |4.992132|7.847293|13.664358|36.858105| |4.436059|6.844517|7.984840|13.779623|36.858105| |5.032063|7.928274|6.926598|7.918893|13.707186|36.858105| |7.570591|13.665826|7.970983|6.829114|7.922997|13.807731|36.858105| |3.845276|5.125798|4.553650|5.136794|7.819212|13.291650|7.811963|53.358707| |3.385761|4.194765|3.728436|4.056219|5.480651|7.520065|5.844586|17.655734|36.858105| |2.866796|3.476186|3.227369|3.603432|4.794896|5.807333|4.516299|12.664030|17.671603|0.500000| |3.488382|4.305563|3.921576|4.237749|5.407263|6.623102|5.546954|10.348732|12.503159|0.251789|36.858105| |3.001682|3.677324|3.615178|4.118930|5.135074|5.340023|4.349930|7.874158|7.596035|0.205775|13.721594|36.858105| 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|2.673442|2.981941|2.631325|2.710275|3.259610|4.032006|3.767209|7.281661|7.861100|0.213793|5.794794|4.457952|3.566758|4.594298|3.851281|5.086587|14.181122|14.999497|53.358707| |2.401616|2.572737|2.269131|2.289458|2.652408|3.189476|3.122577|5.336825|4.950321|0.134714|4.100893|3.359305|2.870270|3.818827|3.186709|3.933306|7.588748|11.665916|17.588902|36.858105| |2.373381|2.517139|2.209140|2.213803|2.548824|3.071211|3.045801|5.098755|4.264753|0.115283|3.426223|2.857097|2.455488|3.259260|2.691065|3.272322|6.169254|10.792631|10.484551|12.420487|36.858105| |2.035525|2.179905|1.977577|2.023062|2.322161|2.678517|2.568636|4.405444|4.006484|0.117128|3.486732|3.059031|2.667224|3.500540|2.807184|3.285423|5.137196|7.792125|10.806938|12.435981|7.595798|36.858105| |2.471474|2.565062|2.234800|2.200822|2.481937|2.967737|3.039845|4.664070|4.232685|0.109433|3.874283|3.156940|2.817117|3.919377|3.376746|4.075964|6.148978|10.945915|10.523615|12.432139|7.543719|7.613854|36.858105| |3.245311|4.081139|3.749635|4.225021|5.904921|7.693576|5.554312|18.975674|8.007680|0.213743|5.142340|4.375508|3.355371|4.071048|3.205141|4.043251|6.273920|9.840324|6.725583|3.802935|3.874086|3.215667|3.180797|36.858105| |2.749428|3.294657|3.051707|3.380759|4.428230|5.350319|4.253632|11.633634|7.372456|0.233054|4.709983|4.110693|3.168106|3.825623|2.982604|3.710914|6.392645|9.314861|7.681358|4.294599|4.412271|3.716095|3.376689|15.780644|73.516695| |3.219877|4.018444|3.812196|4.297773|5.626911|6.461582|5.063071|10.415536|5.032095|0.134512|3.829652|3.433019|2.800451|3.464013|2.693367|3.233369|4.349654|7.483904|4.934588|3.031130|3.207260|2.629530|2.630191|12.778899|14.543789|36.858105| |2.662208|3.192222|3.143001|3.560779|4.367407|4.543629|3.749519|7.040231|3.919564|0.110927|3.134946|2.940557|2.457855|3.028694|2.305999|2.679924|3.476235|5.906332|4.202337|2.665907|2.844456|2.400657|2.307851|7.586081|11.709358|14.063774|36.858105| |2.565586|2.997278|2.990173|3.301722|3.773647|3.813371|3.348112|5.432317|3.140395|0.086984|2.636126|2.488617|2.147428|2.693524|2.049837|2.334054|2.877636|5.053208|3.509926|2.299189|2.475860|2.082262|2.040928|5.121764|8.051902|8.258549|13.826675|53.358707| |2.930213|3.412657|3.364323|3.593372|3.976192|4.084327|3.746648|5.481191|3.111217|0.083194|2.647287|2.455213|2.138856|2.725466|2.100221|2.395425|2.892247|5.248872|3.449550|2.273074|2.454938|2.023052|2.056866|4.871601|7.293892|7.828376|8.648908|20.287191|36.858105| |3.854203|4.748605|4.395616|4.575731|5.308529|6.039422|5.602547|7.693004|3.988875|0.101137|3.305944|2.937206|2.509450|3.217800|2.539524|2.989798|3.675766|6.873885|4.139908|2.657371|2.845589|2.283577|2.417172|6.580954|8.726907|10.911965|7.515248|10.198448|11.033421|388.023441| |2.727568|3.033468|3.024997|3.116876|3.239374|3.264124|3.152682|4.254188|2.536564|0.067691|2.236742|2.093282|1.870699|2.418763|1.859760|2.078093|2.408611|4.433389|2.919331|1.969664|2.127712|1.769627|1.818663|3.547230|5.534663|4.870021|5.231414|10.592966|12.702696|48.007445|36.858105| |2.256167|2.653613|2.641144|3.009182|3.649166|3.707727|3.072496|5.950330|3.637867|0.109537|2.943532|2.853738|2.387836|2.899753|2.168893|2.485795|3.221459|5.277850|4.098112|2.611310|2.752687|2.439452|2.222323|6.106421|11.383635|7.409889|12.695356|10.592392|5.331184|33.715274|3.893744|36.858105| |3.779037|5.006317|7.559559|12.606954|7.551730|5.013337|4.429718|5.229663|3.226317|0.083556|3.402638|3.526079|3.358462|4.246499|3.046035|3.155361|2.662748|4.680619|3.122344|1.972932|1.908534|1.787222|1.897062|3.388160|5.061354|3.521925|3.139324|4.076844|3.177751|26.054932|2.859002|2.758179|36.858105| |17.558536|8.840313|5.783667|4.240932|3.970685|4.653710|6.884010|5.093089|3.271854|0.077327|3.226598|2.751119|2.568214|3.658299|3.108078|3.503447|3.288675|6.923614|3.661640|2.459462|2.490868|2.064568|2.527719|3.268514|4.948148|3.300066|2.724495|3.614481|3.085295|29.190352|2.900145|2.283892|3.298468|0.500000| |17.538855|8.849193|5.994872|4.331236|3.983427|4.565555|6.584578|4.963185|3.388869|0.079267|3.622800|3.081079|2.982125|4.451763|3.918238|4.242712|3.346394|6.891672|3.737127|2.481429|2.406492|2.096161|2.621661|3.034851|4.673631|2.907972|2.427394|3.143735|2.576978|23.511163|2.390847|2.103411|3.385206|0.302400|0.500000| |17.578265|8.832898|7.223426|4.729022|3.968294|4.181998|5.580793|4.446925|2.896782|0.069942|3.007679|2.686050|2.599238|3.741180|3.084557|3.272335|2.775512|5.519634|3.169616|2.113748|2.093518|1.826171|2.170346|2.836929|4.328630|2.878590|2.448167|3.274582|2.749471|24.589042|2.632897|2.092063|3.805228|0.301507|0.301808|0.500000| |7.010556|8.950343|17.684766|8.924282|5.671250|4.977188|5.659350|4.928897|3.092447|0.076062|3.279775|3.098751|3.004095|4.144913|3.217093|3.349673|2.737148|5.127671|3.136619|2.027792|1.980161|1.788345|2.017762|3.105244|4.635311|3.199306|2.739941|3.637820|3.004738|26.390671|2.810557|2.342087|7.052743|0.148688|0.156909|0.221974|0.500000| |3.548026|4.937605|5.654952|8.909374|17.720108|8.936374|5.652171|9.844112|5.327727|0.140078|5.151867|5.331648|4.301564|4.962742|3.605736|4.110563|3.839015|6.338575|4.352810|2.588218|2.476983|2.317056|2.377524|6.011859|8.280670|5.673755|4.663245|5.312244|3.896542|34.149443|3.137737|4.069104|6.963775|0.090437|0.090699|0.090303|0.124284|0.500000| |6.980644|8.847626|5.648664|4.931227|5.653479|8.987405|17.739894|9.828927|5.960087|0.125357|5.370071|4.031737|3.447671|4.745767|4.223964|5.592896|5.983047|13.695740|5.748730|3.547626|3.500618|2.811501|3.504492|5.401650|7.674989|4.757617|3.557683|4.322300|3.536333|36.988111|3.002235|2.950956|3.544728|0.198295|0.182152|0.140333|0.124040|0.124708|0.500000| |2.722740|3.339429|3.363206|3.973624|5.085910|5.029388|3.929849|7.804351|7.035442|0.222027|8.864611|17.718021|8.931243|7.766864|5.063039|5.671804|4.649224|6.761763|5.761613|3.205747|2.779989|2.996738|2.911517|4.629233|7.917369|3.618607|3.169890|3.587393|2.541971|21.133753|2.145021|3.168880|3.516741|0.070269|0.075992|0.068535|0.080547|0.160016|0.100638|0.500000| |2.523282|2.946952|3.049263|3.425441|3.782427|3.594583|3.166337|4.873883|4.103033|0.114564|5.654127|8.916269|17.705393|12.711298|5.925524|5.046391|3.279060|5.185529|4.178381|2.535322|2.200753|2.416199|2.472390|2.991529|5.081987|2.562908|2.304797|2.764224|2.006096|16.336606|1.768726|2.275426|3.235853|0.063579|0.072644|0.065296|0.076815|0.110056|0.081428|0.215197|0.500000| |3.486523|3.698606|3.372232|3.229284|3.369543|3.693213|3.898895|4.744691|4.056178|0.097986|5.665551|5.060792|5.926849|12.727256|17.706252|8.920986|3.847868|6.802440|4.642585|2.958528|2.528769|2.611135|3.253785|2.804263|4.660703|2.418622|2.089872|2.569157|1.949320|16.634855|1.752055|1.959769|2.773383|0.086135|0.112707|0.086369|0.085678|0.085718|0.108406|0.109384|0.129982|0.500000| |4.218704|4.694968|3.846644|3.668291|4.166103|5.330517|5.869849|7.278717|6.776238|0.141633|8.871586|5.673201|5.053142|7.759166|8.921969|17.770829|7.120266|13.401109|7.282248|4.291686|3.600088|3.410559|4.674393|3.987406|6.499619|3.228145|2.651870|3.173659|2.425411|21.840141|2.115332|2.424210|2.926182|0.109046|0.132799|0.096641|0.091734|0.102537|0.183456|0.123844|0.109217|0.215284|0.500000| |2.460025|2.778144|2.519584|2.657174|3.226576|3.851680|3.452908|7.074342|7.669399|0.252193|5.668374|4.690028|3.672635|4.554785|3.655604|4.647917|9.572002|10.944626|26.071915|9.047674|6.232516|7.868244|5.841139|4.982001|10.757521|3.616326|3.156617|3.536715|2.500267|20.839523|2.105540|3.191123|2.286137|0.068140|0.069553|0.060342|0.061469|0.090669|0.103241|0.129675|0.089237|0.088646|0.127383|0.500000| |2.265029|2.441770|2.176573|2.217499|2.580810|3.073828|2.956425|5.230533|4.260251|0.120316|3.318913|2.830717|2.403496|3.126868|2.529363|3.054234|5.707815|9.401095|9.582082|8.790529|17.555645|6.935003|5.488711|4.212454|9.062704|3.478459|3.146461|3.666738|2.614579|21.129822|2.236194|3.112939|1.924481|0.065835|0.062870|0.055915|0.054095|0.070802|0.092127|0.078455|0.060435|0.065294|0.090643|0.177259|0.500000| |2.156369|2.243485|1.984516|1.975671|2.231454|2.628823|2.640216|4.207943|3.447440|0.093856|2.908257|2.487299|2.190400|2.937141|2.406814|2.838737|4.635186|8.342555|7.600838|8.808612|17.541953|6.940630|6.865989|3.189005|6.334107|2.748074|2.494302|3.023446|2.207519|17.788154|1.952440|2.432567|1.726089|0.063050|0.060976|0.053425|0.050044|0.060315|0.083414|0.067255|0.055141|0.063864|0.086472|0.133606|0.300660|0.500000| |2.664455|2.803674|2.405330|2.373148|2.725614|3.366946|3.441813|5.514961|4.427589|0.113839|3.524974|2.873759|2.469747|3.310240|2.777142|3.428146|6.605090|13.288165|9.392795|8.781194|17.620344|5.509506|6.880289|4.147427|7.995990|3.474981|2.999093|3.580485|2.665421|22.607944|2.306165|2.799639|2.015086|0.079054|0.074758|0.064436|0.059578|0.072178|0.113821|0.076782|0.061043|0.072897|0.107951|0.150473|0.301211|0.300873|0.500000| |1.998631|2.144931|1.962038|2.014708|2.304106|2.623949|2.504765|4.257398|3.971639|0.117172|3.644652|3.261848|2.883251|3.788710|3.009963|3.455742|4.833602|7.217470|9.806841|8.768427|5.500923|17.545213|6.944307|3.022061|6.086956|2.470326|2.256125|2.669675|1.907070|15.306657|1.674606|2.300052|1.790428|0.055613|0.057631|0.049986|0.049410|0.064124|0.075167|0.088022|0.072604|0.077482|0.097401|0.209874|0.141332|0.141156|0.122879|0.500000| |1.891827|1.993032|1.810277|1.835387|2.073117|2.367376|2.308478|3.787532|3.305944|0.094852|2.947996|2.620859|2.341009|3.116163|2.493313|2.851017|4.142992|6.692133|7.725093|8.815671|6.914795|17.576024|6.942512|2.784831|5.613411|2.352668|2.173654|2.612420|1.873269|14.855153|1.661077|2.203488|1.634047|0.053633|0.054189|0.047456|0.045902|0.057221|0.070274|0.071205|0.059523|0.065688|0.083072|0.151692|0.170595|0.207860|0.141177|0.301315|0.500000| |1.958982|2.122105|1.947071|2.018459|2.336556|2.667443|2.502946|4.464183|3.978223|0.121678|3.358237|3.015576|2.593584|3.329190|2.617037|3.052584|4.826550|7.172494|9.746717|8.759103|6.939346|17.529763|5.505550|3.381834|7.240811|2.759543|2.563317|2.993054|2.101766|16.618189|1.824580|2.669747|1.794524|0.055195|0.055352|0.049061|0.048842|0.065724|0.075014|0.084489|0.066040|0.066940|0.086304|0.225313|0.208599|0.172026|0.141313|0.300152|0.301917|0.500000| |2.807066|2.869872|2.437818|2.355468|2.640960|3.226865|3.430303|4.962720|4.385781|0.107986|4.025886|3.183541|2.845366|4.024107|3.570461|4.411711|6.568181|13.557419|9.406918|8.777522|6.878040|5.514999|17.628968|3.313087|6.041371|2.760660|2.378694|2.881642|2.168205|18.506034|1.920193|2.238177|2.000309|0.080585|0.083573|0.067408|0.060908|0.068905|0.113895|0.080381|0.068679|0.096879|0.149953|0.142887|0.140566|0.169650|0.205572|0.141413|0.141509|0.122844|0.500000| |2.230284|2.277633|2.003269|1.966176|2.185275|2.561734|2.635993|3.949047|3.430870|0.090583|3.174297|2.682662|2.441987|3.404950|2.872687|3.329791|4.627784|8.414390|7.622003|8.828874|6.875420|6.967913|17.547222|2.761008|5.223897|2.352308|2.102626|2.566799|1.899597|15.574093|1.701251|2.037409|1.717389|0.063823|0.065498|0.055091|0.050838|0.058394|0.083471|0.069696|0.060626|0.078264|0.104138|0.128410|0.140548|0.205312|0.169714|0.172037|0.209317|0.141642|0.301088|0.500000| |2.414403|2.516364|2.217897|2.194481|2.464717|2.901504|2.945461|4.499532|4.203529|0.109610|4.109093|3.388256|3.081875|4.350427|3.765547|4.440750|5.675745|9.566197|9.627414|8.797729|5.488611|6.963346|17.553029|2.996911|5.608499|2.473574|2.179780|2.624068|1.937159|16.119131|1.717599|2.115462|1.903886|0.067324|0.071951|0.059229|0.055797|0.065878|0.092224|0.085332|0.074699|0.101067|0.138038|0.158662|0.122948|0.140418|0.140586|0.209274|0.171672|0.141500|0.300773|0.300860|0.500000| |2.737420|2.951458|2.857684|2.854544|2.955189|3.071476|3.067737|4.030363|2.443581|0.064705|2.153101|1.990888|1.786592|2.334037|1.811627|2.028387|2.383012|4.462629|2.894772|1.982878|2.172865|1.770543|1.842233|3.327179|5.264286|4.375808|4.497561|8.226089|8.894688|43.778059|17.563711|3.452453|2.584207|0.082818|0.066784|0.073157|0.074193|0.078326|0.083294|0.056106|0.046715|0.047774|0.058100|0.057401|0.063071|0.055758|0.066081|0.046272|0.046480|0.050454|0.054342|0.048150|0.047969|0.500000| |2.888016|3.211852|3.291693|3.363065|3.357303|3.285280|3.212992|4.115722|2.456278|0.065035|2.214544|2.086131|1.884000|2.446660|1.875444|2.074881|2.306149|4.257876|2.779200|1.868021|1.987610|1.679166|1.746389|3.299090|5.083569|4.373049|4.482107|8.206425|8.887477|43.993144|17.564945|3.436086|3.132851|0.084442|0.069330|0.078985|0.086376|0.089143|0.083199|0.059051|0.049599|0.049234|0.058452|0.055596|0.057368|0.050760|0.059804|0.044503|0.043776|0.047769|0.051394|0.045310|0.046165|0.301619|0.500000| |2.369389|2.616561|2.640205|2.759175|2.872427|2.852881|2.718349|3.794929|2.315146|0.062819|2.052264|1.946991|1.748328|2.251319|1.715356|1.900251|2.197513|3.990633|2.712003|1.841286|1.986742|1.678552|1.693976|3.185162|5.125539|4.237205|4.877481|10.173429|9.026732|36.465597|17.623530|3.877343|2.604345|0.069207|0.058642|0.063946|0.068850|0.079186|0.072207|0.055896|0.046320|0.044908|0.053381|0.054854|0.058418|0.051009|0.059018|0.044175|0.043925|0.048380|0.049207|0.044271|0.044570|0.300003|0.299885|0.500000| |2.103930|2.418372|2.367554|2.624760|3.112928|3.250434|2.792312|5.241964|3.342251|0.100584|2.701265|2.588406|2.188785|2.690384|2.026129|2.319656|3.104999|5.119449|4.055325|2.654011|2.871217|2.503541|2.233566|5.272850|10.588333|6.041424|8.956884|9.054887|4.779108|29.993246|3.654212|17.555357|2.404584|0.059807|0.054867|0.054176|0.058890|0.093610|0.076367|0.078723|0.057882|0.051289|0.063607|0.087571|0.092219|0.071013|0.080355|0.064632|0.063352|0.077079|0.062063|0.057456|0.058470|0.093053|0.087977|0.102594|0.500000| |2.103292|2.456891|2.500822|2.869001|3.372055|3.284932|2.760368|5.004994|3.115991|0.093076|2.630992|2.609231|2.230446|2.711533|2.004183|2.251834|2.757026|4.565103|3.530298|2.281057|2.380824|2.158792|1.979001|4.715062|8.466819|5.717527|9.001428|10.017238|4.991591|29.628328|3.845304|17.583943|2.723428|0.058797|0.054380|0.054948|0.062505|0.105627|0.072801|0.080629|0.059910|0.050578|0.060674|0.076194|0.073608|0.059409|0.067115|0.057151|0.054714|0.065162|0.055342|0.050791|0.052778|0.092596|0.095510|0.110626|0.301885|0.500000| |2.266588|2.691718|2.680248|3.098364|3.867535|3.930890|3.162478|6.621143|4.159440|0.131620|3.310126|3.259221|2.664923|3.172687|2.353330|2.712584|3.543998|5.600025|4.554028|2.819956|2.893242|2.658531|2.366867|6.801004|13.694544|6.871565|8.835600|7.737897|4.383812|30.535631|3.312778|17.670567|2.828171|0.063005|0.059347|0.058047|0.065531|0.123632|0.084145|0.103527|0.070551|0.058318|0.072335|0.101342|0.091158|0.070234|0.080468|0.070214|0.065638|0.081637|0.065560|0.059683|0.063137|0.083017|0.083796|0.090124|0.302644|0.298806|0.500000| |3.633749|4.585578|6.692009|8.843414|5.908790|4.309223|3.974210|4.625240|2.992127|0.077551|3.280996|3.466326|3.466812|4.471775|3.142932|3.129520|2.500356|4.397365|2.962834|1.884701|1.804362|1.717275|1.835945|2.964347|4.536806|2.992925|2.688893|3.489404|2.700612|21.954856|2.472073|2.418069|17.544447|0.086561|0.093165|0.103539|0.190191|0.152651|0.090472|0.094126|0.094141|0.080323|0.079876|0.060188|0.050160|0.045602|0.052681|0.048180|0.043749|0.047593|0.053696|0.046273|0.051669|0.063144|0.074638|0.063167|0.059485|0.066289|0.069384|0.500000| |3.212327|4.157360|5.569486|8.835013|7.245606|4.743802|3.960244|5.255727|3.257363|0.086819|3.391923|3.642197|3.416721|4.165069|2.921831|3.037413|2.639798|4.538784|3.136774|1.970064|1.901434|1.804940|1.869223|3.490851|5.271665|3.621155|3.315233|4.241229|3.194054|25.316381|2.826322|2.983358|17.581166|0.080039|0.081470|0.088230|0.141046|0.221229|0.090288|0.105032|0.093508|0.072929|0.077241|0.064795|0.053789|0.047697|0.055210|0.050319|0.045677|0.050805|0.054143|0.047022|0.052192|0.070086|0.084678|0.072765|0.071106|0.082992|0.085976|0.301777|0.500000| 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