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01-Dec-2020 DUDE CCOc1cc2c(cc1CNC(=O)c3c(c4c(s3)nc5n(c4=O)CCCCC5)C)O[C@@H](C2)C C45537641 RHF 6-31G(d) (6D,10F) C1 467.187878 |X|Y|Z| 49.370871 43.851484 145.129753 67.983551 26 6 7 8 16 21 3 1 1 |36.858105| |12.572131|36.858105| |8.088594|13.571937|73.516695| |5.223801|7.958050|25.042452|36.858105| |4.403709|6.705412|14.005778|13.730760|36.858105| |3.342542|4.509388|9.265223|7.975586|13.748391|36.858105| |2.987006|3.798963|8.256331|6.921973|7.960692|13.891664|36.858105| |3.193878|3.966358|9.382440|7.897367|6.819015|7.934512|13.787795|36.858105| |4.084035|5.230722|14.521608|13.578317|7.865018|6.879635|7.987077|13.742202|36.858105| |4.032626|4.595122|12.320761|7.540176|5.007089|4.450512|5.046252|7.584537|12.604333|36.858105| |4.005825|4.342513|10.812681|6.009482|4.309004|3.826045|4.184728|5.642613|7.808766|13.103427|53.358707| |3.762026|3.745447|8.520999|4.395753|3.375512|3.023684|3.235019|4.079278|5.142733|7.788082|19.188192|36.858105| |3.601838|3.470983|7.710554|3.914289|3.052716|2.747752|2.933909|3.658470|4.524755|6.902939|11.582741|15.834788|73.516695| |3.375497|3.289692|6.938869|3.599619|2.935838|2.663347|2.798656|3.343778|3.960279|5.045473|10.783437|12.759999|14.314029|36.858105| |2.815149|2.698149|5.471932|2.873052|2.430695|2.249306|2.365621|2.760535|3.131803|3.852685|7.110574|7.468590|11.262342|14.089332|36.858105| |2.585290|2.478154|4.855345|2.566232|2.238163|2.082956|2.160360|2.445762|2.717192|3.144330|5.571738|5.065606|7.729990|8.260502|13.151724|36.858105| |2.789112|2.703529|5.237268|2.766938|2.432180|2.245551|2.296245|2.565579|2.863856|3.198059|5.751928|4.842097|7.043587|7.687390|8.091565|13.989637|36.858105| |3.525003|3.504802|7.068985|3.684932|3.112290|2.795361|2.845709|3.252308|3.800976|4.273994|8.508738|6.755434|8.710045|10.818787|7.322299|7.436676|11.073362|388.023441| |2.521908|2.453121|4.607268|2.456760|2.226629|2.072652|2.093082|2.276317|2.490621|2.676297|4.565332|3.638315|5.514641|4.997015|5.204574|7.861187|14.047797|50.256275|53.358707| |2.194550|2.120860|3.956995|2.120264|1.939921|1.825142|1.850841|2.002312|2.161022|2.327510|3.851049|3.101951|4.884091|4.089766|4.586458|6.995215|8.507513|35.172423|20.199517|36.858105| |2.066974|1.984291|3.737932|2.002522|1.818659|1.718591|1.760705|1.923151|2.070889|2.275587|3.738407|3.104893|5.014450|4.089996|5.028680|7.975828|7.199837|31.044165|11.075271|13.941838|53.358707| |2.196326|2.098667|4.028787|2.147461|1.914474|1.803128|1.866151|2.076632|2.257923|2.557691|4.276348|3.728166|6.060592|5.137482|7.307232|13.158861|7.914866|34.458953|9.115236|7.830134|18.393816|36.858105| |2.021849|1.926995|3.700683|1.978420|1.767423|1.674268|1.741525|1.939627|2.094023|2.387933|3.885116|3.404891|5.780509|4.382647|6.235751|8.067648|5.385939|27.518415|6.413824|5.417303|11.419189|15.867260|73.516695| |1.795914|1.724616|3.219136|1.734758|1.594811|1.519522|1.556037|1.683227|1.790499|1.949172|3.105370|2.541315|4.219145|3.152414|3.776454|5.094909|4.625451|23.210704|7.054711|7.701135|17.603783|7.773820|12.573916|36.858105| |1.745626|1.654788|3.039373|1.622207|1.499867|1.420616|1.439430|1.544688|1.650607|1.783795|2.798952|2.278548|3.837230|2.753792|3.194184|4.072850|3.851820|20.458073|5.945637|6.010852|10.308717|5.477306|9.251453|12.455545|36.858105| |1.708119|1.626064|2.949699|1.577953|1.475865|1.398375|1.404879|1.490343|1.587174|1.685992|2.628708|2.092979|3.493760|2.496201|2.771494|3.469781|3.534993|19.373076|5.810309|5.745677|7.907706|4.215405|6.813346|7.413422|12.458323|36.858105| |1.894326|1.806440|3.258856|1.737578|1.627153|1.532161|1.528432|1.616711|1.731598|1.824726|2.876887|2.268256|3.716851|2.742860|2.962712|3.787547|4.167260|22.508445|7.524205|7.460472|8.264138|4.302743|6.508030|6.122081|7.388927|12.459093|36.858105| |1.976506|1.918158|3.511846|1.894038|1.768942|1.675035|1.683454|1.787769|1.906034|2.006748|3.220742|2.521074|4.037513|3.127120|3.366802|4.502231|5.258896|26.700362|10.892918|12.627642|10.454704|5.012524|7.131259|6.650151|6.085963|7.380063|12.372444|36.858105| |2.494881|2.380910|4.808636|2.546447|2.172608|2.035613|2.161052|2.522939|2.810328|3.498608|5.902146|6.042642|11.036068|7.464136|12.654835|7.348511|5.052704|33.245277|5.189850|3.628398|5.699770|6.022772|11.236400|3.445316|2.955973|2.510904|2.572822|2.824089|36.858105| |2.471329|3.017081|6.211958|4.646013|5.331151|8.354961|14.074985|7.852529|5.204618|3.858979|4.563105|2.719530|4.446707|2.420250|2.103139|1.946920|2.056197|17.501505|2.588796|1.704689|2.214848|1.711729|2.858787|1.454818|1.345233|1.316629|1.423963|1.567761|1.947127|73.516695| |2.362263|2.894291|5.655803|4.077763|5.089020|8.034492|8.416109|5.294826|4.124002|3.157022|3.825089|2.344819|3.867691|2.127540|1.868930|1.756182|1.865948|15.670488|2.387511|1.579712|2.041608|1.560275|2.606417|1.350687|1.260796|1.244295|1.347795|1.472440|1.730746|23.663589|36.858105| |2.156477|2.592368|4.994453|3.482667|4.207773|5.996119|6.276816|4.414758|3.535583|2.813131|3.519644|2.186816|3.591189|2.023359|1.794159|1.705634|1.818731|15.074187|2.351024|1.561210|2.011312|1.525658|2.545925|1.335699|1.245033|1.233929|1.337103|1.465659|1.658730|16.732380|17.615542|0.500000| |2.762492|3.538646|6.714277|4.947049|7.219962|12.637663|8.174198|5.210534|4.479164|3.306493|4.035423|2.455193|4.019332|2.231328|1.935300|1.825708|1.966186|16.805243|2.522165|1.652478|2.115147|1.610266|2.669806|1.390984|1.306801|1.296243|1.416348|1.541925|1.768036|14.186120|12.279827|0.241511|36.858105| |2.158294|2.586168|4.982430|3.447742|4.114307|5.645594|5.877077|4.305119|3.498221|2.804254|3.345026|2.101369|3.547086|1.896837|1.689263|1.581515|1.657853|13.689832|2.122218|1.419899|1.852377|1.419287|2.394165|1.236400|1.160261|1.142166|1.226897|1.327526|1.591367|14.107976|12.540543|0.246802|7.417943|36.858105| |17.550442|8.873589|10.256270|4.231813|3.847939|3.006889|2.660241|2.767423|3.381266|3.288499|4.470199|3.130459|5.363254|2.908003|2.497810|2.348379|2.540268|21.992999|3.205102|2.071781|2.645172|2.034922|3.339694|1.707039|1.679080|1.659420|1.842077|1.898282|2.232590|4.003635|2.196712|0.056183|2.577449|2.023897|0.500000| |17.581538|8.866178|12.964533|4.881672|4.026167|3.144911|2.881280|3.137057|4.017102|4.143676|6.020143|4.291734|7.116794|3.968109|3.247390|2.988398|3.270752|30.180890|3.969234|2.495798|3.177083|2.490221|4.021584|1.996482|1.937866|1.890701|2.117160|2.215402|2.797459|4.260942|2.262079|0.058012|2.604672|2.046161|0.300267|0.500000| |17.579598|8.863398|12.957878|4.869460|4.021722|3.140625|2.875878|3.129154|4.003759|4.123777|5.357470|3.788997|6.766048|3.286943|2.777970|2.498682|2.621535|23.052541|3.194360|2.072034|2.703426|2.137309|3.547223|1.738029|1.689430|1.636664|1.790465|1.859052|2.529362|4.253747|2.269807|0.057262|2.600557|2.112065|0.300335|0.301127|0.500000| |8.847327|17.535813|16.541719|7.088922|6.806234|4.618390|3.778205|3.804462|4.780079|4.091878|5.534313|3.492151|5.599967|3.205377|2.637952|2.484378|2.778120|25.723218|3.496369|2.199222|2.753839|2.107272|3.405412|1.754168|1.683653|1.672757|1.880076|2.007513|2.291003|5.397321|2.961453|0.074764|3.711779|2.585861|0.212586|0.212169|0.173389|0.500000| |8.844801|17.533136|16.535448|7.055576|6.789744|4.606952|3.767264|3.791381|4.758971|4.073200|5.006495|3.204646|5.423930|2.812707|2.366962|2.180857|2.346361|20.870956|2.931598|1.892538|2.427831|1.880107|3.102478|1.570924|1.512830|1.488965|1.639930|1.730848|2.136469|5.384132|2.979715|0.073196|3.701289|2.723679|0.212549|0.173391|0.212042|0.300951|0.500000| |4.689294|7.452261|12.528152|8.869905|17.755843|8.923936|5.665537|4.926975|5.601795|4.077030|4.997400|3.012350|4.899186|2.690903|2.259802|2.112469|2.309005|20.664960|2.921862|1.876382|2.381248|1.823760|2.991614|1.541543|1.463987|1.451281|1.605417|1.729774|2.020737|7.671367|4.432520|0.105311|6.505922|3.723630|0.118341|0.115175|0.115215|0.227136|0.227667|0.500000| |2.798730|3.312969|7.569833|5.615851|4.924620|5.650200|8.916118|17.725172|8.887246|7.005708|7.326018|4.038858|6.533120|3.312070|2.788139|2.448478|2.520536|22.143422|3.030300|1.978895|2.617769|2.092616|3.505538|1.690661|1.539742|1.475557|1.587400|1.760718|2.598310|12.510839|4.676416|0.112950|4.268751|3.981822|0.068057|0.077398|0.077222|0.088279|0.088035|0.107096|0.500000| |3.310029|3.678714|8.960658|5.614292|4.194003|4.003727|4.796032|7.319180|8.922057|17.560073|12.386055|6.683455|11.453212|4.535253|3.663903|2.974623|2.946027|26.505664|3.377865|2.198381|2.969884|2.467287|4.164200|1.890256|1.719724|1.615612|1.728410|1.901168|3.486712|6.860649|3.086904|0.076788|3.091075|2.796506|0.077506|0.093807|0.095191|0.092751|0.094099|0.096344|0.222401|0.500000| |4.578117|4.990029|13.442227|6.981423|4.675102|3.991124|4.266248|5.753979|8.871945|17.667745|12.600161|7.281954|13.268896|4.718922|3.695538|3.006301|3.020908|28.016178|3.458855|2.229944|2.986172|2.471214|4.138678|1.891052|1.752710|1.653441|1.782357|1.930164|3.437148|5.957804|2.854692|0.070583|3.038473|2.606764|0.101083|0.128275|0.137446|0.116635|0.123414|0.110319|0.146612|0.303265|0.500000| |3.712420|4.139709|9.872419|5.866258|4.430372|4.031357|4.439585|5.844133|7.418931|9.040556|26.080866|9.360540|10.894944|7.487203|5.026886|4.185026|4.538748|50.330747|4.943279|3.000721|3.879561|3.196545|5.065748|2.348435|2.096959|1.988176|2.199950|2.510582|4.016457|6.344164|2.969782|0.076886|3.133260|2.530341|0.086525|0.113999|0.098010|0.113165|0.097479|0.104295|0.153671|0.198240|0.182132|0.500000| |1.694046|1.645776|3.069486|1.671966|1.550967|1.489823|1.528000|1.641624|1.727384|1.858391|2.941012|2.358597|3.892238|2.879708|3.344372|4.368870|4.170747|21.632766|6.574141|7.005022|12.408261|5.969714|9.674283|17.588456|8.789116|7.024283|5.912801|6.959241|3.048663|2.558655|1.339032|0.036995|1.373465|1.223577|0.044844|0.051931|0.045387|0.046764|0.041812|0.041640|0.045899|0.050247|0.049712|0.062463|0.500000| |1.738464|1.669341|3.138041|1.694589|1.551605|1.483151|1.529031|1.663501|1.765179|1.940955|3.074271|2.544172|4.288442|3.119586|3.845205|4.961300|4.201698|21.846997|5.925578|5.770318|12.702062|7.909913|15.720715|17.735423|8.868954|5.499497|4.585859|4.878571|3.701040|2.546445|1.324493|0.036312|1.355787|1.218383|0.045727|0.053410|0.047173|0.046769|0.042405|0.041486|0.046754|0.052806|0.052411|0.063946|0.303908|0.500000| |1.603150|1.522383|2.795528|1.497968|1.389878|1.322779|1.343342|1.438668|1.528367|1.650333|2.556413|2.074413|3.538007|2.452388|2.836099|3.459084|3.218480|17.812862|4.799947|4.546617|7.647080|4.546372|8.273658|8.956192|17.537724|8.908856|5.458309|4.646599|2.718126|2.243899|1.184914|0.032529|1.222367|1.096539|0.042940|0.048986|0.043376|0.042849|0.038938|0.037686|0.039993|0.044522|0.045151|0.052939|0.204080|0.226740|0.500000| |1.861153|1.740818|3.189974|1.683506|1.545924|1.452505|1.467255|1.581232|1.706586|1.858792|2.923424|2.413494|4.096304|2.928519|3.426576|4.343627|4.028634|21.458987|5.999889|5.745720|9.816481|5.771284|9.804728|8.893165|17.536126|8.789314|6.603539|5.358429|3.175480|2.422042|1.276169|0.034834|1.328726|1.176243|0.049707|0.057791|0.050182|0.048947|0.044057|0.041980|0.043631|0.049527|0.051181|0.060209|0.174080|0.206462|0.303958|0.500000| |1.586031|1.525548|2.773429|1.498035|1.410027|1.346714|1.357057|1.433512|1.512364|1.596871|2.474086|1.949668|3.252889|2.300083|2.536891|3.125384|3.185862|17.805063|5.203357|5.033927|6.903028|3.761182|6.187169|6.722822|8.890760|17.496144|8.893103|6.716129|2.321164|2.276853|1.211966|0.033534|1.256044|1.113091|0.042812|0.048374|0.042245|0.043670|0.038999|0.038465|0.039568|0.042751|0.043277|0.052246|0.206614|0.143589|0.218141|0.173538|0.500000| |1.650227|1.560240|2.806662|1.495160|1.402972|1.326426|1.326479|1.401975|1.494913|1.583658|2.442874|1.940994|3.273251|2.274768|2.498771|3.027178|3.070912|17.485170|4.887937|4.487804|6.165927|3.567450|5.930314|5.459587|8.880377|17.538650|8.888431|5.443741|2.297791|2.211483|1.181414|0.032503|1.233452|1.089530|0.044871|0.050529|0.044026|0.044498|0.039860|0.038517|0.038462|0.042127|0.043448|0.050970|0.141941|0.124159|0.216065|0.214073|0.304118|0.500000| |1.805378|1.730279|3.092009|1.655440|1.567300|1.479873|1.467914|1.537659|1.638046|1.704661|2.655989|2.061595|3.385184|2.439461|2.576056|3.174543|3.527666|20.141785|6.217491|5.554986|6.224263|3.477753|5.394232|4.658833|5.459008|8.911153|17.551045|8.920248|2.258874|2.442563|1.310200|0.036235|1.379630|1.193425|0.049202|0.055585|0.047217|0.050343|0.043871|0.043214|0.041809|0.044840|0.046255|0.056578|0.131447|0.102956|0.124023|0.137498|0.217610|0.216953|0.500000| |2.061148|1.936164|3.469579|1.825100|1.698845|1.582857|1.570125|1.665690|1.804689|1.910089|3.021903|2.402842|3.944705|2.918231|3.132393|3.988841|4.433304|24.100923|7.831074|7.117682|7.933550|4.387276|6.579441|5.409726|6.627473|8.808072|17.525498|8.835460|2.691257|2.580364|1.374376|0.037675|1.454407|1.251745|0.055805|0.064670|0.053967|0.055897|0.048542|0.046731|0.045172|0.049851|0.052248|0.063687|0.135383|0.118187|0.137649|0.191846|0.173703|0.214390|0.304395|0.500000| |2.054609|2.011291|3.655985|1.977926|1.862463|1.761261|1.756659|1.849913|1.970792|2.043824|3.277953|2.512793|3.981117|3.082300|3.186170|4.114998|5.109913|27.625316|10.922854|9.197020|7.812657|4.229979|6.090496|4.870508|4.564060|5.477587|8.825113|17.643215|2.640101|2.905107|1.542149|0.042766|1.625969|1.381025|0.055011|0.063977|0.053072|0.059245|0.050271|0.050819|0.050222|0.053376|0.054374|0.071844|0.141459|0.107405|0.102664|0.117353|0.143159|0.123896|0.225737|0.205495|0.500000| |1.802139|1.765995|3.249755|1.773703|1.666236|1.595786|1.614865|1.710166|1.800263|1.889887|3.003093|2.334807|3.762399|2.847653|3.087411|4.018843|4.463617|23.528583|8.330762|8.886495|9.338650|4.606265|6.833977|6.844025|5.845313|6.996793|8.782545|17.539206|2.660739|2.699387|1.425555|0.039613|1.479233|1.288085|0.048064|0.055462|0.047371|0.051195|0.044624|0.045105|0.047144|0.050272|0.050250|0.065159|0.235208|0.140183|0.130710|0.133690|0.206938|0.141826|0.204761|0.173560|0.303221|0.500000| |2.429440|2.269074|4.483079|2.339506|2.015237|1.877630|1.967080|2.260901|2.522455|3.074438|5.009173|4.935282|9.380331|5.897600|8.933781|6.552976|4.599220|29.281826|4.927335|3.546847|5.699841|5.997973|12.009740|3.537898|3.127834|2.605625|2.625658|2.795106|17.578924|3.162301|1.600952|0.042642|1.644330|1.482472|0.061056|0.075775|0.068823|0.060539|0.056807|0.052706|0.064010|0.084198|0.086139|0.094655|0.084863|0.106890|0.080384|0.095941|0.066078|0.066939|0.063687|0.077222|0.071754|0.072653|0.500000| |2.209603|2.140936|4.294725|2.323247|2.016722|1.920386|2.054096|2.377250|2.577255|3.124660|5.141399|4.845469|8.603530|5.837184|8.927887|6.679768|4.640681|29.214918|4.971920|3.595901|5.830697|6.189659|12.510291|3.623346|3.008420|2.525366|2.542289|2.821000|17.592159|3.340434|1.669703|0.044777|1.687232|1.537554|0.055526|0.067910|0.061894|0.057753|0.053912|0.052091|0.068901|0.088386|0.083713|0.100475|0.090067|0.111662|0.077832|0.087631|0.065783|0.063659|0.062007|0.072323|0.072484|0.075527|0.304301|0.500000| |2.591724|2.486500|5.121006|2.716718|2.284251|2.139450|2.293520|2.726562|3.061295|3.969896|6.532264|6.953885|14.441597|7.061159|8.890629|5.477460|4.237875|30.652455|4.471972|3.076685|4.644746|4.519817|8.297236|2.886144|2.537102|2.207190|2.271431|2.474668|17.694265|3.650592|1.809510|0.047790|1.840895|1.672467|0.063712|0.079734|0.074223|0.065415|0.062263|0.058487|0.078709|0.112491|0.109609|0.117854|0.072480|0.085134|0.065531|0.075267|0.057117|0.056766|0.056310|0.066019|0.065387|0.065043|0.301137|0.298744|0.500000| |2.683591|3.400198|6.275835|4.439114|6.249212|8.834256|6.320465|4.455039|3.974413|3.033734|3.852673|2.366340|3.835050|2.199953|1.913959|1.831809|1.996681|16.996318|2.593429|1.694418|2.148365|1.619472|2.669669|1.412442|1.328147|1.326959|1.458836|1.593306|1.732318|11.151078|8.669177|0.224960|17.542919|5.628325|0.070392|0.071154|0.069014|0.102888|0.096748|0.168095|0.104108|0.078267|0.077378|0.084583|0.038898|0.038031|0.034432|0.037393|0.035784|0.035042|0.039662|0.041521|0.047042|0.042460|0.044830|0.046049|0.049596|0.500000| |2.718106|3.459166|6.321348|4.443430|6.364712|8.756536|6.069073|4.330298|3.917418|2.995248|3.634624|2.257584|3.754307|2.051548|1.794869|1.694626|1.814703|15.333025|2.336469|1.541117|1.979250|1.505153|2.507393|1.309205|1.238815|1.230267|1.339912|1.445027|1.653429|10.533521|8.676611|0.184142|17.558157|7.326075|0.071519|0.069934|0.071589|0.099518|0.104514|0.176131|0.101058|0.077943|0.078717|0.076836|0.035839|0.035482|0.032278|0.035070|0.033085|0.032679|0.036344|0.038314|0.042227|0.038474|0.043066|0.043751|0.047866|0.302327|0.500000| |1.975046|2.319709|4.504729|3.064976|3.485191|4.567930|5.125002|4.014923|3.220260|2.663869|3.193704|2.024801|3.433722|1.832386|1.646223|1.540015|1.602615|13.092059|2.050709|1.380091|1.810248|1.389260|2.354439|1.213143|1.134960|1.114223|1.190933|1.290207|1.563555|12.878417|8.855409|0.213302|5.440527|17.577358|0.051405|0.052500|0.054036|0.064156|0.067038|0.087335|0.108720|0.075469|0.068462|0.067065|0.033421|0.033323|0.029882|0.031881|0.030249|0.029495|0.032147|0.033628|0.037141|0.034943|0.040382|0.042246|0.045703|0.124588|0.144315|0.500000| |2.041597|2.427006|4.548454|3.060488|3.683449|4.778828|4.612486|3.535418|3.013657|2.467270|2.996952|1.909509|3.231323|1.744482|1.564086|1.476856|1.551951|12.699818|2.004100|1.345806|1.751744|1.333804|2.250748|1.174594|1.107919|1.095714|1.177086|1.267885|1.473463|10.119584|8.841314|0.212721|6.657272|17.541169|0.053900|0.053598|0.055289|0.068017|0.071597|0.096828|0.090867|0.067739|0.064595|0.062962|0.032338|0.032087|0.029124|0.031176|0.029697|0.029117|0.031942|0.033347|0.036710|0.034189|0.038368|0.039579|0.042776|0.151228|0.204366|0.300416|0.500000| |2.301409|2.773410|5.378194|3.736716|4.427376|5.892177|6.043774|4.564569|3.772878|3.003370|3.485904|2.187024|3.729735|1.944283|1.725085|1.600529|1.669348|13.859669|2.122104|1.418897|1.858030|1.431952|2.421317|1.238394|1.164716|1.142494|1.225415|1.320462|1.632684|12.610810|8.841511|0.173714|6.848491|17.551216|0.059640|0.059906|0.063253|0.075458|0.082530|0.110404|0.115394|0.083147|0.078658|0.071987|0.033881|0.033969|0.030581|0.032938|0.030822|0.030326|0.033025|0.034874|0.038037|0.035466|0.042324|0.043556|0.048001|0.139864|0.202128|0.300873|0.300306|0.500000| 1822.156543 -11179.823226 4303.400509 -218.519695 -5272.785869 3448.832906 -1823.952963 2.000986 40ED340000000005 44D3C10E30805FCB 4454642FADEFDEC1 4234AC8EE94F0000 4068200000000002 44378B485925E3D6