Version2.1 2020-12-26T03:26:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)n2c(nnc2S[C@H](C)C(=O)Nc3cc(ccc3OC)C)c4ccncc4 C10731650 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)n2c(nnc2S[C@H](C)C(=O)Nc3cc(ccc3OC)C)c4ccncc4 C01[X(C25H25N5O2S1)] 168 C1 549 COc1ccc(cc1NC(=O)[C@H](Sc1nnc(n1c1ccc(cc1)C)c1ccncc1)C)C COc1ccc(cc1NC(=O)[C@H](Sc1nnc(n1c1ccc(cc1)C)c1ccncc1)C)C COc1ccc(C)cc1NC(=O)[C@@H](C)Sc2nnc(n2c3ccc(C)cc3)c4ccncc4 InChIKey=BGYLNASLRGQAIY-GOSISDBHSA-N InChI=1S/C25H25N5O2S/c1-16-5-8-20(9-6-16)30-23(19-11-13-26-14-12-19)28-29-25(30)33-18(3)24(31)27-21-15-17(2)7-10-22(21)32-4/h5-15,18H,1-4H3,(H,27,31)/t18-/m1/s1 InChI=1/C25H25N5O2S/c1-16-5-8-20(9-6-16)30-23(19-11-13-26-14-12-19)28-29-25(30)33-18(3)24(31)27-21-15-17(2)7-10-22(21)32-4/h5-15,18H,1-4H3,(H,27,31)/t18-/m1/s1/f/h27H Cc1ccc(cc1)n2c(nnc2S[C@H](C)C(=O)Nc3cc(ccc3OC)C)c4ccncc4 C01[X(C25H25N5O2S1)] 168 C01 549 COc1ccc(cc1NC(=O)[C@H](Sc1nnc(n1c1ccc(cc1)C)c1ccncc1)C)C CO[C]1[CH][CH][C]([CH][C]1NC(=O)[C@H](S[C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][N][CH][CH]1)C)C CO[C]1[CH][CH][C](C)[CH][C]1NC(=O)[C@@H](C)S[C]2[N][N][C]([C]3[CH][CH][N][CH][CH]3)N2[C]4[CH][CH][C](C)[CH][CH]4 InChIKey=BGYLNASLRGQAIY-GOSISDBHSA-N InChI=1S/C25H25N5O2S/c1-16-5-8-20(9-6-16)30-23(19-11-13-26-14-12-19)28-29-25(30)33-18(3)24(31)27-21-15-17(2)7-10-22(21)32-4/h5-15,18H,1-4H3,(H,27,31)/t18-/m1/s1 InChI=1/C25H25N5O2S/c1-16-5-8-20(9-6-16)30-23(19-11-13-26-14-12-19)28-29-25(30)33-18(3)24(31)27-21-15-17(2)7-10-22(21)32-4/h5-15,18H,1-4H3,(H,27,31)/t18-/m1/s1/f/h27H 3295.6071710189 -1780.742593 1-A 23382.1428 121 428 549 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96489 -20.60051 -20.53426 -15.64574 -15.60242 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0.528329 0.429406 -1780.244742 -1780.215208 -1780.214264 -1780.313187 3.317894D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE Cc1ccc(cc1)n2c(nnc2S[C@H](C)C(=O)Nc3cc(ccc3OC)C)c4ccncc4 C10731650 RHF 6-31G(d) (6D,10F) C1 459.172897 |X|Y|Z| 135.115872 63.120485 33.788072 66.051098 27 6 7 16 21 5 1 |36.858105| |12.612011|36.858105| |7.546634|13.708236|36.858105| |5.010151|7.886585|13.759571|36.858105| |4.432778|6.834698|7.958592|13.765474|36.858105| |5.013232|7.886470|6.890555|7.939975|13.758439|36.858105| |7.551381|13.694472|7.979725|6.891681|7.961535|13.777074|36.858105| |3.326147|4.517304|5.145261|7.819935|13.322834|7.818168|5.146854|53.358707| |2.845247|3.659779|4.001332|5.398292|7.504264|5.834413|4.172105|18.854617|36.858105| |2.431355|3.009862|3.274597|4.226999|5.340963|4.409058|3.358193|11.917623|14.860760|53.358707| |2.441919|3.022354|3.335096|4.346160|5.361271|4.319988|3.323426|11.905170|8.890304|19.063007|53.358707| |2.876607|3.703370|4.192328|5.839488|7.637099|5.544807|4.079003|19.022269|8.858424|12.156865|20.202038|36.858105| |2.936505|3.685736|4.193288|5.407383|6.008591|4.776337|3.875728|9.464588|4.942498|6.722291|9.488221|10.828106|388.023441| |2.291654|2.721289|3.002783|3.623287|3.927638|3.368478|2.851834|6.393980|3.977579|6.055797|8.868471|6.981297|73.886292|36.858105| |2.184055|2.592329|2.802840|3.378349|3.817958|3.348235|2.784308|6.490472|4.257371|6.875115|10.561944|7.176605|56.917708|17.659234|0.500000| |2.101783|2.458444|2.775800|3.333656|3.427232|2.887179|2.501964|5.536022|3.610337|5.556086|7.620975|5.567983|48.349795|12.447913|0.245960|36.858105| |2.178579|2.512870|2.704838|3.092646|3.273144|2.959524|2.612734|4.922763|3.106090|4.548335|5.951834|4.731573|50.328417|12.491124|0.244258|7.609924|36.858105| |2.263389|2.577865|2.791411|3.114265|3.172219|2.877465|2.615405|4.546952|2.826434|4.001079|5.024854|4.148556|45.647026|8.025973|0.163400|6.235595|15.874038|73.516695| |1.950797|2.215678|2.329087|2.617488|2.817118|2.632000|2.337543|4.249415|2.799432|4.169360|5.272402|3.940147|35.886852|7.890321|0.211615|5.668109|14.088960|14.930419|53.358707| |1.791846|1.989948|2.061390|2.253570|2.392533|2.289212|2.086867|3.500725|2.338420|3.419453|4.114433|3.081306|27.006401|5.030285|0.135786|4.123700|7.656772|11.565682|18.410529|36.858105| |1.788875|1.956917|2.023450|2.168723|2.253081|2.167314|2.020645|3.204028|2.119615|3.031167|3.578455|2.748029|24.546667|4.198579|0.107999|3.608300|6.266588|11.621963|10.499217|13.815806|36.858105| |1.622616|1.746117|1.786565|1.886188|1.951496|1.902794|1.799193|2.747799|1.845621|2.625211|3.020222|2.296822|19.658838|3.217701|0.085064|2.875083|4.295939|7.937724|6.937205|7.881731|13.621410|36.858105| |1.498856|1.611387|1.638857|1.734031|1.812210|1.778738|1.675097|2.574735|1.759318|2.523200|2.871321|2.140775|17.661161|2.908760|0.079653|2.616570|3.682820|6.424406|6.207914|6.874712|7.975369|13.836548|36.858105| |1.499149|1.628118|1.657096|1.774733|1.880886|1.842949|1.710853|2.719505|1.877776|2.733636|3.125787|2.285910|18.491759|3.143505|0.089005|2.791467|3.906128|6.400328|7.095565|7.919609|6.884388|7.901300|13.665200|36.858105| |1.624734|1.791396|1.836931|1.998810|2.140093|2.074550|1.893688|3.148524|2.161482|3.189426|3.740602|2.717707|22.276267|4.010070|0.115527|3.428581|5.167008|7.875643|10.878157|13.553971|7.922182|6.828772|7.944904|13.861296|36.858105| |1.606284|1.786537|1.833146|2.019511|2.196380|2.123785|1.908647|3.307720|2.317435|3.498872|4.107309|2.880121|22.525655|4.149279|0.128135|3.538493|4.847997|7.009995|9.984381|8.162925|5.285816|4.596079|5.183421|7.860490|14.024709|73.516695| |1.462097|1.611587|1.641330|1.793166|1.949153|1.904990|1.724562|2.920975|2.090839|3.151720|3.573550|2.474936|18.617237|3.248542|0.100336|2.887087|3.583609|5.434790|6.492990|5.240225|3.979671|3.776672|4.499844|6.705807|7.986135|24.183183|36.858105| |1.587395|1.682043|1.717422|1.783453|1.815732|1.776796|1.710144|2.510663|1.681928|2.359610|2.677327|2.058898|17.580824|2.747449|0.071626|2.518913|3.521340|6.864126|5.202637|5.024783|7.576783|12.606636|7.550290|5.003456|4.429572|5.988920|2.915554|36.858105| |2.818782|3.545131|3.745134|4.677582|5.996109|5.301154|4.046976|10.159124|12.888680|10.669409|7.264529|5.294371|25.850003|3.040146|0.089201|2.838305|2.508590|4.145859|3.143010|1.989938|1.829496|1.623701|1.558689|1.653834|1.867673|3.542057|1.836047|1.497065|36.858105| |2.415417|2.907124|2.974084|3.506294|4.295532|4.121839|3.324569|6.982065|7.725713|8.891698|6.145590|4.182495|21.635251|2.695407|0.080781|2.524759|2.269553|3.722913|2.921578|1.872941|1.712372|1.535884|1.493018|1.595700|1.791593|3.437671|1.813745|1.412018|13.706248|36.858105| |2.292034|2.677394|2.695123|3.040455|3.538780|3.510314|3.008252|5.298188|5.106605|6.071271|4.643298|3.250762|17.966924|2.260566|0.066725|2.147074|1.953877|3.250580|2.530688|1.651787|1.527307|1.385925|1.350934|1.434644|1.589515|3.026251|1.614382|1.285781|7.990366|13.784876|36.858105| |2.438847|2.822253|2.835874|3.123230|3.505149|3.487200|3.103098|4.953386|4.469017|5.134678|4.112777|2.988111|16.999003|2.104563|0.060924|2.016279|1.837320|3.101599|2.358682|1.549662|1.449701|1.319488|1.279237|1.346056|1.481984|2.787779|1.483107|1.235296|6.838020|7.987689|14.411092|53.358707| |2.834866|3.366454|3.447800|3.833375|4.236560|4.097399|3.641600|5.763195|5.053026|5.435486|4.404351|3.317515|18.768778|2.252928|0.064256|2.161546|1.953702|3.325128|2.467879|1.612225|1.516354|1.372016|1.318593|1.379681|1.523416|2.842795|1.496050|1.288842|7.993932|7.064783|8.444295|19.663804|36.858105| |3.132400|3.944281|4.203913|5.063068|5.900496|5.263886|4.324202|8.254427|7.540302|7.123546|5.599714|4.338472|23.176804|2.682865|0.076327|2.550730|2.270010|3.843768|2.822020|1.813352|1.696551|1.516325|1.447739|1.517622|1.694230|3.163699|1.643210|1.416566|13.727424|8.010575|7.056824|10.864560|13.752646|36.858105| |17.537019|8.863091|6.209136|4.427653|3.986552|4.477435|6.336846|4.195375|2.621220|3.113920|3.187252|2.758535|20.818745|2.298695|0.060413|2.092353|2.233445|4.182926|2.721461|1.853738|1.872474|1.702553|1.562158|1.549589|1.671949|2.908827|1.484552|1.679142|2.541522|2.207825|2.081947|2.966353|2.482091|2.741533|0.500000| |17.573108|8.839334|5.664551|4.205820|3.965877|4.692078|7.051784|4.175448|2.705880|3.152547|3.117060|2.645073|18.758876|2.106903|0.056556|1.930695|2.005839|3.664233|2.482742|1.685688|1.675802|1.532262|1.427790|1.432662|1.545583|2.729504|1.409368|1.496762|2.751535|2.403327|2.319825|3.386014|2.860559|3.070056|0.302051|0.500000| |17.578851|8.838094|7.130216|4.714212|3.964747|4.187924|5.622198|4.174480|2.663127|3.120966|3.125039|2.674098|19.373934|2.162070|0.056972|2.024593|2.050775|3.804483|2.495558|1.687744|1.690632|1.538558|1.420966|1.417852|1.531927|2.690759|1.381113|1.513010|2.659958|2.282818|2.188001|3.205928|2.754526|3.006451|0.302031|0.301559|0.500000| |6.991794|8.910090|17.714701|8.956325|5.663758|4.960961|5.659515|5.685113|3.399679|3.918720|4.011589|3.591548|26.303979|2.765038|0.070984|2.630125|2.527992|4.712131|2.963811|1.947578|1.933661|1.718179|1.571014|1.576715|1.734973|3.057703|1.544302|1.669619|3.220186|2.622693|2.418634|3.490399|3.085715|3.630778|0.165483|0.143977|0.215036|0.500000| |4.084466|5.620676|8.898549|17.728650|8.933554|5.651065|4.962586|9.788416|5.228245|5.830664|6.112203|5.906757|39.170141|3.798534|0.096521|3.671548|3.168662|5.686423|3.600886|2.261506|2.174765|1.884289|1.728576|1.769363|1.997990|3.591159|1.789066|1.781386|4.428881|3.352122|2.905473|4.045338|3.616912|4.732363|0.103083|0.096936|0.111883|0.215601|0.500000| |4.087268|5.620418|4.962081|5.651437|8.931422|17.729574|8.905114|9.786764|5.993886|6.314373|6.044499|5.398719|31.804669|3.325133|0.094962|2.802925|2.929073|4.950273|3.638715|2.327442|2.172999|1.914549|1.810060|1.895424|2.139110|3.942926|2.002235|1.770184|5.499198|4.509755|3.763407|4.895045|4.033731|5.030135|0.104542|0.111175|0.096435|0.107676|0.124366|0.500000| |7.002576|8.906974|5.660315|4.961344|5.664344|8.961140|17.712277|5.685840|3.589465|4.058010|3.991248|3.465153|23.646284|2.561913|0.070277|2.246774|2.397076|4.258793|2.980180|1.986081|1.929062|1.738182|1.629065|1.661760|1.822521|3.262480|1.673657|1.657586|3.576309|3.084491|2.857397|4.004969|3.343100|3.770772|0.171266|0.210209|0.142466|0.124194|0.107681|0.215701|0.500000| |1.882637|2.163714|2.398111|2.805871|2.898298|2.517457|2.210483|4.613542|3.131095|4.881127|6.368125|4.414427|36.032306|8.836533|0.212175|17.536247|6.931070|9.915408|8.033047|4.376606|3.734654|2.995972|2.767565|2.998093|3.716853|6.911642|3.155990|2.583373|2.535443|2.315692|1.991297|2.534694|1.968382|2.278819|0.052225|0.048494|0.050479|0.063553|0.084469|0.068880|0.056002|0.500000| |2.151164|2.494736|2.859089|3.380366|3.325379|2.794807|2.478407|5.111657|3.265539|4.798544|6.204088|4.842825|45.205323|8.812687|0.173583|17.603652|6.968908|11.932593|6.807342|3.871412|3.587417|2.869202|2.553840|2.646859|3.164940|5.587010|2.594870|2.579330|2.633510|2.324326|2.008256|2.608103|2.073196|2.433620|0.059858|0.054349|0.058049|0.076723|0.105293|0.073878|0.061598|0.300365|0.500000| |2.119406|2.503142|2.860782|3.522549|3.634482|2.984184|2.549874|6.135534|4.119829|6.544441|9.087263|6.201624|45.077443|8.835335|0.214312|17.615573|5.528877|8.402212|6.093255|3.415824|3.016403|2.484580|2.302658|2.464311|2.966475|5.567812|2.643710|2.207199|3.177573|2.798052|2.351483|2.992554|2.365155|2.823730|0.057784|0.054227|0.056982|0.075050|0.110290|0.080321|0.063152|0.301315|0.299433|0.500000| |1.889079|2.155685|2.258353|2.562370|2.809925|2.628952|2.301910|4.354774|2.943235|4.508600|5.743066|4.078676|34.188273|7.667264|0.247018|5.567371|9.456348|10.852185|26.081887|9.403462|5.767117|4.288068|4.117033|4.987169|7.781837|16.056070|5.571993|3.288001|2.413734|2.271588|1.951912|2.447027|1.864880|2.131552|0.053282|0.049428|0.049294|0.058296|0.071855|0.075369|0.060047|0.165886|0.128649|0.127609|0.500000| |1.916520|2.098051|2.188369|2.337717|2.392064|2.280589|2.139592|3.358325|2.183287|3.085879|3.661500|2.880112|26.834094|4.445912|0.108876|3.836817|6.881593|15.127305|9.567248|9.002677|17.808684|8.886401|5.669557|4.965084|5.650678|7.612769|3.331321|7.040925|1.877617|1.736264|1.548232|2.013484|1.560644|1.755218|0.056062|0.049389|0.050399|0.058393|0.065364|0.062596|0.056288|0.106944|0.110112|0.087966|0.143900|0.500000| |1.401829|1.493465|1.512276|1.587319|1.651998|1.630369|1.548158|2.331916|1.603695|2.288666|2.568804|1.912409|15.530469|2.498771|0.068612|2.285881|3.054156|5.391684|4.937405|4.952628|5.652133|8.938231|17.712388|8.933971|5.664966|7.445331|3.908095|6.964125|1.436438|1.382421|1.260377|1.629314|1.230529|1.341525|0.040613|0.037247|0.037015|0.040434|0.043901|0.046074|0.042054|0.066907|0.062349|0.056707|0.093214|0.124231|0.500000| |1.402806|1.517610|1.538264|1.643665|1.746328|1.719959|1.599032|2.528717|1.769243|2.581203|2.907797|2.102461|16.555386|2.771075|0.079735|2.498927|3.284238|5.371386|5.743995|5.628397|4.961277|5.646920|8.922462|17.758489|8.937361|12.512864|7.454433|4.090533|1.573586|1.533573|1.385998|1.766057|1.321197|1.443114|0.040132|0.037457|0.036905|0.040673|0.045464|0.049400|0.043367|0.074668|0.065524|0.062452|0.117571|0.107786|0.217037|0.500000| |1.450396|1.589136|1.601611|1.733703|1.888959|1.873453|1.708423|2.794180|1.996052|2.966155|3.317761|2.330324|17.528569|2.937643|0.089703|2.581817|3.257917|5.059804|5.734274|4.756446|3.793905|3.732448|4.568809|6.717069|7.036680|16.456628|17.569114|2.912950|1.770356|1.754909|1.571774|1.969563|1.456483|1.591529|0.041048|0.039011|0.037923|0.041800|0.047633|0.054987|0.046463|0.076576|0.065375|0.066115|0.131041|0.088309|0.113039|0.223921|0.500000| |1.369649|1.499726|1.533449|1.667275|1.790077|1.741214|1.589417|2.666921|1.912273|2.871038|3.231232|2.243348|16.925944|2.945129|0.088788|2.714370|3.256897|5.058364|5.723485|4.747175|3.787131|3.727196|4.564490|6.713465|7.025884|16.456105|17.568985|2.909455|1.692679|1.671445|1.499515|1.885574|1.397958|1.527887|0.038648|0.036651|0.036144|0.040379|0.046494|0.050400|0.042820|0.083668|0.068663|0.069062|0.130581|0.088155|0.112986|0.224372|0.298817|0.500000| |1.458736|1.616345|1.648068|1.813567|1.987893|1.938422|1.738946|3.021303|2.199946|3.367944|3.788252|2.560439|18.641522|3.248720|0.103397|2.907016|3.405874|5.108873|5.944399|4.404824|3.408362|3.173515|3.608913|4.893571|5.863085|16.986422|17.646459|2.537390|1.931829|1.928889|1.709318|2.117832|1.559080|1.711158|0.040864|0.039166|0.038288|0.042925|0.050307|0.056993|0.046821|0.088244|0.071431|0.075452|0.147431|0.082160|0.088932|0.145795|0.299843|0.299868|0.500000| |1.569383|1.661716|1.713980|1.780861|1.792625|1.735541|1.672380|2.479464|1.659312|2.328234|2.645140|2.035517|17.459523|2.742313|0.070444|2.583385|3.494899|6.984155|4.993403|4.608546|6.739235|8.836565|5.882347|4.292713|3.972078|5.537278|2.695748|17.545193|1.476455|1.387249|1.264444|1.658694|1.275389|1.402818|0.046033|0.040920|0.041839|0.046644|0.049863|0.047657|0.044749|0.073903|0.074806|0.062591|0.087399|0.191583|0.151677|0.099557|0.073355|0.075550|0.066116|0.500000| |1.470626|1.547470|1.571349|1.624412|1.656081|1.630468|1.575631|2.288578|1.548558|2.172225|2.436422|1.858438|15.503790|2.404048|0.063638|2.226808|2.973878|5.649768|4.424964|4.168423|5.573650|8.840282|7.238371|4.734876|3.960439|5.497371|2.778875|17.574344|1.391056|1.321272|1.210145|1.583129|1.208039|1.318615|0.043130|0.038761|0.039010|0.042498|0.044994|0.045303|0.042691|0.063728|0.062909|0.054996|0.080227|0.140835|0.221096|0.113011|0.078255|0.078176|0.067106|0.301713|0.500000| |1.691293|1.782836|1.808000|1.860030|1.889469|1.863551|1.809621|2.578168|1.711961|2.376957|2.690522|2.097885|18.096976|2.734006|0.070856|2.467717|3.491001|6.970751|4.995099|4.609727|6.743403|8.836855|5.880622|4.292337|3.972357|5.537658|2.696820|17.545330|1.526153|1.433102|1.306205|1.714031|1.318490|1.450538|0.050149|0.044209|0.044596|0.048800|0.051217|0.051402|0.048870|0.068890|0.070582|0.060362|0.087492|0.191829|0.151601|0.099543|0.075677|0.073304|0.066143|0.302405|0.301708|0.500000| |2.221413|2.647013|2.701163|3.178198|3.898807|3.760577|3.032866|6.563201|7.144720|9.732103|6.590757|4.224792|21.779078|2.808150|0.086335|2.608510|2.355244|3.804161|3.078459|1.965720|1.775020|1.590775|1.557712|1.681922|1.898827|3.697215|1.961125|1.449596|8.889488|17.766024|8.900824|7.751287|5.055679|5.669891|0.057302|0.061235|0.058124|0.066580|0.085154|0.117096|0.079036|0.067200|0.065617|0.080182|0.067493|0.049563|0.039980|0.045067|0.052569|0.049910|0.058611|0.039434|0.037712|0.040689|0.500000| |2.055280|2.352121|2.348560|2.606615|2.991252|3.006827|2.629830|4.460151|4.143904|5.237727|4.130460|2.850654|16.161483|2.082325|0.061814|1.982496|1.821214|3.024332|2.389248|1.572753|1.452462|1.326965|1.302472|1.387119|1.528983|2.923443|1.576847|1.230437|5.662921|8.927697|17.711365|12.710974|5.924517|5.046664|0.052413|0.058094|0.054576|0.059211|0.069587|0.090333|0.070648|0.051722|0.051427|0.059890|0.051401|0.040653|0.033875|0.037453|0.042762|0.040754|0.046579|0.033553|0.032310|0.034632|0.214223|0.500000| |2.913241|3.365777|3.436909|3.657746|3.829431|3.735186|3.506925|4.981585|4.093515|4.538616|3.837443|2.933543|17.251801|2.071980|0.058386|2.003706|1.821214|3.135266|2.296208|1.512614|1.435684|1.305223|1.251458|1.300883|1.427095|2.642220|1.392130|1.235356|5.666507|5.050437|5.922322|12.723985|17.708211|8.924033|0.069989|0.082301|0.080193|0.087364|0.096154|0.099398|0.090066|0.050805|0.054061|0.060440|0.047835|0.041186|0.032553|0.034603|0.037726|0.036307|0.040079|0.034038|0.032218|0.035174|0.109261|0.129958|0.500000| 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