Version2.1 2021-01-10T13:30:42Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCN1C(=O)c2c(c(=O)c3cc(c(cc3o2)C)C)[C@]14c5ccccc5N(C4=O)CC C39890649 RHF 6-31G(d) (6D,7F) CCCCN1C(=O)c2c(c(=O)c3cc(c(cc3o2)C)C)[C@]14c5ccccc5N(C4=O)CC C01[X(C26H26N2O4)] 168 C1 532 CCCCN1C(=O)c2c([C@]31C(=O)N(c1c3cccc1)CC)c(=O)c1c(o2)cc(c(c1)C)C CCCCN1C(=O)c2c([C@]31C(=O)N(c1c3cccc1)CC)c(=O)c1c(o2)cc(c(c1)C)C CCCCN1C(=O)C2=C(C(=O)c3cc(C)c(C)cc3O2)[C@@]14C(=O)N(CC)c5ccccc45 InChIKey=BDBMLALWGGFGDL-SANMLTNESA-N InChI=1S/C26H26N2O4/c1-5-7-12-28-24(30)23-21(22(29)17-13-15(3)16(4)14-20(17)32-23)26(28)18-10-8-9-11-19(18)27(6-2)25(26)31/h8-11,13-14H,5-7,12H2,1-4H3/t26-/m0/s1 InChI=1/C26H26N2O4/c1-5-7-12-28-24(30)23-21(22(29)17-13-15(3)16(4)14-20(17)32-23)26(28)18-10-8-9-11-19(18)27(6-2)25(26)31/h8-11,13-14H,5-7,12H2,1-4H3/t26-/m0/s1 CCCCN1C(=O)c2c(c(=O)c3cc(c(cc3o2)C)C)[C@]14c5ccccc5N(C4=O)CC C01[X(C26H26N2O4)] 168 C01 532 CCCCN1C(=O)c2c([C@]31C(=O)N(c1c3cccc1)CC)c(=O)c1c(o2)cc(c(c1)C)C CCCCN1C(=O)C2=C([C@]31C(=O)N([C]1[C]3[CH][CH][CH][CH]1)CC)C(=O)[C]1[C]([CH][C]([C]([CH]1)C)C)O2 CCCCN1C(=O)C2=C(C(=O)[C]3[CH][C](C)[C](C)[CH][C]3O2)[C@]14[C]5[CH][CH][CH][CH][C]5N(CC)C4=O InChIKey=BDBMLALWGGFGDL-SANMLTNESA-N InChI=1S/C26H26N2O4/c1-5-7-12-28-24(30)23-21(22(29)17-13-15(3)16(4)14-20(17)32-23)26(28)18-10-8-9-11-19(18)27(6-2)25(26)31/h8-11,13-14H,5-7,12H2,1-4H3/t26-/m0/s1 InChI=1/C26H26N2O4/c1-5-7-12-28-24(30)23-21(22(29)17-13-15(3)16(4)14-20(17)32-23)26(28)18-10-8-9-11-19(18)27(6-2)25(26)31/h8-11,13-14H,5-7,12H2,1-4H3/t26-/m0/s1 3277.2206698755 -1408.1320444 1-A 14615.5502 114 418 532 |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| -20.65529 -20.54911 -20.54338 -20.54059 -15.60892 -15.60157 -11.36370 -11.35982 -11.34362 -11.33494 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0.508345 0.536036 0.536980 0.448930 -1407.623699 -1407.596008 -1407.595064 -1407.683114 2.953211D-04 MUNgauss RevisionA2.0 retrievium 10-Jan-2021 DUDE CCCCN1C(=O)c2c(c(=O)c3cc(c(cc3o2)C)C)[C@]14c5ccccc5N(C4=O)CC C39890649 RHF 6-31G(d) (6D,10F) C1 430.189258 |X|Y|Z| 61.402251 97.192335 37.402554 60.660482 21 6 7 8 18 2 1 |36.858105| |12.466290|36.858105| |7.485081|12.453812|36.858105| |4.882107|7.518092|12.472707|36.858105| |3.780959|4.957762|7.637765|13.073342|53.358707| |3.370026|4.152171|5.909697|7.758341|19.122639|36.858105| |3.472385|4.199789|5.685364|6.641106|11.321031|15.974524|73.516695| |2.734646|3.211321|4.241193|5.198245|11.488851|12.740358|14.022935|36.858105| |2.654671|3.131381|4.087090|5.120897|11.270183|8.219434|9.783191|14.392774|36.858105| |2.229223|2.547516|3.143760|3.717881|6.933053|5.130453|7.063663|7.855176|13.042278|36.858105| |2.105071|2.391334|2.876724|3.363940|5.879582|4.080554|5.828943|5.396513|8.088153|15.873150|73.516695| |2.019963|2.261324|2.738731|3.128076|5.585303|4.550120|6.705867|7.065581|7.841094|12.869219|14.266031|36.858105| |1.768101|1.946955|2.291503|2.557403|4.315262|3.410527|5.272181|4.653781|5.087199|7.601958|11.741589|13.608738|36.858105| |1.626034|1.768432|2.051631|2.248831|3.693315|2.980160|4.796255|3.875820|3.923978|5.041450|7.956985|7.846966|13.872149|36.858105| |1.663433|1.804110|2.097278|2.283574|3.747704|3.148047|5.207442|4.071026|3.808484|4.452202|6.702972|6.807163|7.943089|13.465537|36.858105| |1.863966|2.040846|2.417458|2.655192|4.478544|3.964027|6.555606|5.390871|4.620962|5.045292|7.078124|7.887651|6.906461|7.886660|13.834167|36.858105| |2.084916|2.327355|2.835288|3.205301|5.735660|5.165710|7.908588|8.350264|6.964960|7.633088|9.397033|13.755699|7.982479|6.848975|7.939691|13.712309|36.858105| |2.393447|2.716354|3.413367|3.921020|7.378285|7.722093|11.547327|14.438061|8.046323|6.607313|8.295640|7.913592|5.209549|4.599975|5.275847|8.145065|13.993418|73.516695| |1.505263|1.612155|1.839743|1.970487|3.134270|2.609923|4.459685|3.166379|2.947124|3.291095|5.176692|4.421912|5.029221|7.498917|12.618807|7.632428|5.040356|7.007949|36.858105| |1.448859|1.560175|1.776830|1.924696|3.068901|2.416825|3.951212|2.978214|3.060826|3.804486|6.482626|5.001270|7.606717|12.605341|7.483007|5.007034|4.437804|5.991410|6.438672|36.858105| |3.134375|3.885574|5.290921|7.406400|17.829306|8.105111|9.662292|8.226346|12.624664|7.098279|10.935230|4.882654|3.699035|3.010593|2.926236|3.407182|4.520919|9.389662|2.391304|2.489711|36.858105| |3.195737|3.813836|5.036544|5.938739|10.307742|5.359625|7.291221|5.426730|7.451808|5.767317|10.181494|4.106155|3.331491|2.732698|2.601726|2.916760|3.686509|7.168789|2.165632|2.329678|12.593344|36.858105| |3.287096|3.696511|4.856770|4.926857|7.966229|4.647516|6.685737|4.689064|5.752605|4.819023|8.410786|3.737204|3.120367|2.617843|2.509402|2.791688|3.430873|6.600514|2.114625|2.255209|7.258594|13.868549|36.858105| |3.028160|3.266512|3.939571|3.855038|5.700464|3.478807|5.275571|3.509089|4.159230|3.815975|7.061902|3.087370|2.717498|2.320671|2.199438|2.377360|2.813563|5.237781|1.891523|2.060954|4.950885|7.993011|13.680249|36.858105| |2.764624|3.020581|3.467362|3.533609|5.054378|3.061870|4.681874|3.092491|3.712674|3.521115|6.846198|2.827850|2.543304|2.170388|2.031946|2.164422|2.538136|4.656832|1.758629|1.958555|4.494014|6.935416|7.930802|13.771979|36.858105| |2.702092|3.074728|3.517432|3.842925|5.500083|3.232112|4.864909|3.269372|4.056464|3.833620|7.682918|2.972135|2.649966|2.231928|2.077558|2.217975|2.631723|4.833852|1.785894|2.005023|5.182020|7.898005|6.791709|7.864688|13.683046|36.858105| |2.887909|3.432361|4.136656|4.910652|7.460479|4.107445|5.907629|4.161636|5.496073|4.856847|9.526146|3.538338|3.019085|2.492113|2.332606|2.542965|3.116169|5.844230|1.969852|2.182121|8.080645|13.707341|7.932942|6.907389|8.031511|13.815658|36.858105| |2.706762|3.298364|3.872037|4.993117|7.520543|4.177992|6.015707|4.223364|5.542491|4.894189|9.557468|3.571422|3.038924|2.509541|2.352893|2.569957|3.153059|5.926919|1.985627|2.193304|8.068924|8.318078|5.311192|4.596288|5.123813|7.609408|13.599615|53.358707| |2.803520|3.498805|4.290964|6.114133|10.401509|5.570894|7.578167|5.618599|7.594083|5.873945|10.291338|4.190690|3.378664|2.771826|2.646915|2.979834|3.780582|7.393581|2.199108|2.354262|12.275420|8.015072|5.095837|4.071635|4.124729|5.266421|8.357665|19.056476|36.858105| |2.594385|3.229863|3.808486|5.410423|8.665036|5.243089|7.484333|5.245990|6.306155|5.168335|8.819289|3.994393|3.267485|2.734809|2.642240|2.978133|3.709018|7.261568|2.211701|2.328474|7.804967|5.387536|3.907009|3.247994|3.289640|4.032784|5.552877|11.361422|15.989928|73.516695| |2.360223|2.812482|3.109265|3.827068|5.425472|3.251708|4.920156|3.295069|4.051367|3.865937|7.758948|3.011025|2.685539|2.263081|2.107426|2.250050|2.668570|4.895249|1.810571|2.030995|5.061824|5.161613|3.878328|3.637802|4.238953|6.117725|7.496308|17.849723|7.717520|11.797063|36.858105| |2.016935|2.329494|2.575633|3.053607|4.491069|2.845314|4.345894|3.028391|3.740891|3.914859|8.424657|3.085495|2.862380|2.390031|2.166573|2.255410|2.645492|4.659764|1.858960|2.182682|4.197536|4.309400|3.435579|3.303614|3.845639|5.221000|5.773319|10.455835|5.680274|9.242343|12.485854|36.858105| |17.541963|8.780036|6.789060|4.511804|4.985796|3.424446|6.500223|2.762464|2.614238|2.195654|3.641778|2.023729|1.769741|1.641474|1.697378|1.913517|2.122417|4.368709|1.543504|1.458805|2.992642|2.988546|3.107561|2.824781|2.537868|2.465382|2.652258|3.398479|2.632506|4.374701|2.175551|1.888723|0.500000| |17.537095|8.775159|6.781317|4.507458|4.972158|3.213598|5.717549|2.681580|2.652878|2.249649|3.810627|2.025502|1.780653|1.631314|1.656442|1.844134|2.066857|4.166851|1.495967|1.458076|3.140038|3.348825|3.579205|3.386777|3.049838|2.893834|3.020143|3.732530|2.775657|4.477737|2.380485|2.045012|0.301595|0.500000| |17.550807|8.776258|5.459976|4.054018|4.358038|2.889252|5.308574|2.397723|2.340148|2.001865|3.391813|1.825691|1.616548|1.495257|1.526979|1.696135|1.877770|3.784265|1.392779|1.343744|2.729055|2.776768|2.821932|2.662156|2.494349|2.457445|2.586242|3.350664|2.521628|4.212310|2.201806|1.889863|0.301652|0.301648|0.500000| |8.865498|17.515504|8.855775|6.917813|6.309211|4.073508|7.657729|3.115295|2.971981|2.429012|4.029176|2.187592|1.887410|1.727984|1.776617|2.015508|2.278650|4.755583|1.596783|1.525168|3.588492|3.363265|3.186259|2.813956|2.639062|2.731187|3.071280|4.173059|3.329832|5.680058|2.668531|2.223370|0.210930|0.173006|0.212945|0.500000| |8.863628|17.503280|8.844259|6.907115|6.284213|3.734452|6.466093|3.002004|3.029385|2.502638|4.260507|2.190129|1.900801|1.716404|1.730320|1.935642|2.211055|4.500787|1.544795|1.524481|3.850479|3.900407|3.697155|3.363535|3.225220|3.347800|3.684176|4.839637|3.633654|5.911480|3.074390|2.489915|0.173026|0.210814|0.212895|0.303706|0.500000| |6.858201|8.839730|17.536552|8.877486|9.461103|5.286974|8.555440|4.121785|4.154446|3.244115|5.354496|2.782818|2.339655|2.078126|2.099202|2.395479|2.820858|5.895780|1.834480|1.805617|5.451186|5.856845|6.140469|4.919119|4.130254|4.019145|4.629787|5.487477|4.260145|6.444791|3.183583|2.654783|0.168899|0.203328|0.140212|0.173571|0.211360|0.500000| |6.855404|8.846574|17.557447|8.904928|9.541629|6.409032|12.136461|4.428627|4.007362|3.086594|4.912799|2.776308|2.313831|2.098030|2.182825|2.551352|2.964292|6.504408|1.922954|1.806164|4.771352|4.387000|4.382650|3.547080|3.066940|3.058198|3.555212|4.565912|3.791396|6.149872|2.738720|2.337999|0.203456|0.168541|0.140239|0.211980|0.173538|0.302634|0.500000| |4.548984|6.901970|8.838555|17.591629|12.549407|7.250010|12.540899|4.810111|4.498449|3.375425|5.406675|2.939717|2.426008|2.166428|2.227030|2.597568|3.078520|6.744177|1.941260|1.859547|5.808953|4.567425|3.878567|3.166245|2.963622|3.231707|4.002447|5.836664|5.334052|9.347874|3.492351|2.829290|0.119915|0.111501|0.109005|0.208760|0.172205|0.173803|0.212075|0.500000| |4.531479|6.846708|8.839323|17.588423|12.572312|5.784748|8.747529|4.461725|4.753986|3.609928|6.050633|2.964919|2.467896|2.153805|2.147554|2.445178|2.935622|6.111821|1.857116|1.865897|7.286609|6.372182|4.978379|4.046945|3.899746|4.453826|5.813387|8.323226|7.018728|10.558609|4.604962|3.461496|0.111245|0.119665|0.108470|0.170485|0.206418|0.212881|0.174114|0.303205|0.500000| |1.709967|1.880519|2.192835|2.444888|4.056158|3.083634|4.754704|4.032920|4.654603|7.133509|13.184659|8.991072|17.737906|8.941266|5.631641|4.971396|5.692454|7.495637|4.082007|7.026042|3.570289|3.337021|3.113685|2.777899|2.654385|2.785026|3.123289|4.266519|3.366639|5.719549|2.817791|3.109322|0.047156|0.048111|0.043607|0.050391|0.051559|0.062745|0.060647|0.063994|0.066783|0.500000| |1.873214|2.038710|2.400163|2.602663|4.305668|3.908980|6.798986|4.965361|4.058273|4.126115|5.939314|5.647870|4.971494|5.602561|8.895893|17.739065|8.977683|13.428129|7.030205|4.066959|3.136301|2.686042|2.593364|2.217130|2.013704|2.053351|2.341431|3.222024|2.745045|4.920531|2.082354|2.058615|0.053974|0.051107|0.047402|0.056418|0.053193|0.065287|0.071529|0.071768|0.065758|0.107878|0.500000| |1.449858|1.538829|1.749392|1.850199|2.919042|2.395509|4.090263|2.865922|2.713187|3.039018|4.877356|3.958821|4.599009|6.678558|8.842628|5.921277|4.312522|6.151712|17.548186|6.528549|2.235618|2.069352|2.052249|1.857624|1.723401|1.731703|1.886310|2.555664|2.048272|3.618831|1.716334|1.768719|0.041304|0.040259|0.037306|0.042117|0.041020|0.048861|0.050729|0.050280|0.048630|0.107743|0.152645|0.500000| |1.527966|1.631624|1.858495|1.978508|3.127048|2.647098|4.625623|3.145562|2.839707|3.047357|4.747235|3.971056|4.187753|5.540544|8.856581|7.365830|4.793800|7.085356|17.598420|4.726849|2.330306|2.096142|2.052741|1.829248|1.692964|1.715350|1.895429|2.602060|2.130506|3.826678|1.738733|1.761509|0.043826|0.041970|0.039273|0.045136|0.043132|0.051093|0.054511|0.054580|0.051330|0.095968|0.225648|0.301678|0.500000| |1.418289|1.522236|1.720278|1.853670|2.916973|2.397729|4.101042|2.865618|2.710356|3.040681|4.888734|3.959667|4.600695|6.679519|8.844043|5.923442|4.313829|6.154798|17.549097|6.528845|2.234652|2.023949|1.956611|1.764860|1.661911|1.701307|1.870479|2.595590|2.102943|3.804293|1.763445|1.825710|0.040231|0.039073|0.036657|0.042047|0.040742|0.047492|0.049587|0.051034|0.048924|0.107798|0.152759|0.302652|0.301715|0.500000| |1.406293|1.499633|1.702358|1.816910|2.872142|2.263972|3.740720|2.742471|2.783781|3.353002|5.704652|4.279290|5.901956|8.811619|6.641571|4.573071|3.965920|5.520889|6.502044|17.541041|2.300355|2.185044|2.156630|1.988037|1.875513|1.892311|2.036093|2.747309|2.149259|3.749403|1.866355|1.987878|0.039484|0.039429|0.036252|0.040641|0.040585|0.048235|0.048312|0.048677|0.048773|0.152538|0.107195|0.212426|0.133116|0.173870|0.500000| |1.377422|1.484261|1.675487|1.820204|2.870179|2.265842|3.748944|2.742197|2.780736|3.355269|5.722995|4.280349|5.905503|8.813139|6.641575|4.573869|3.966866|5.523052|6.501249|17.541820|2.299319|2.131794|2.046413|1.875515|1.797020|1.852861|2.016244|2.797149|2.212730|3.956989|1.927447|2.069917|0.038543|0.038313|0.035655|0.040579|0.040316|0.046916|0.047321|0.049360|0.049071|0.152696|0.107230|0.173840|0.133108|0.212403|0.302531|0.500000| |1.431790|1.543552|1.752796|1.902876|3.021748|2.329886|3.771969|2.850798|3.026771|3.852960|6.901170|4.769893|7.342379|8.871059|5.540138|4.175244|3.986925|5.528526|4.728192|17.592925|2.497440|2.375577|2.292378|2.120258|2.039134|2.095387|2.260565|3.087737|2.394382|4.179643|2.120351|2.324961|0.039794|0.040189|0.036945|0.041741|0.042199|0.049779|0.049016|0.050766|0.051806|0.225435|0.095723|0.133502|0.103922|0.133505|0.302100|0.302131|0.500000| |3.388985|3.721477|5.053437|4.850729|8.082744|5.078056|7.378897|5.098789|5.780368|4.719648|7.744607|3.862310|3.180518|2.709125|2.651791|3.002431|3.687240|7.264142|2.233362|2.306523|6.533368|8.935737|17.710002|8.867111|5.636734|4.909100|5.638518|5.864100|4.433046|6.346584|3.276024|2.954335|0.091722|0.102274|0.079595|0.089480|0.099129|0.177579|0.134707|0.107551|0.126833|0.085872|0.078219|0.060338|0.060713|0.056678|0.061849|0.057924|0.064189|0.500000| |2.931260|3.033010|3.573245|3.354123|4.879600|3.110505|4.852748|3.131648|3.558700|3.325690|6.064739|2.814558|2.523933|2.198423|2.097282|2.251137|2.607602|4.825926|1.826507|1.972849|4.009262|5.670954|8.889790|17.730505|8.922568|5.616834|4.970912|4.969106|3.339233|4.920149|3.023802|2.807236|0.076929|0.092619|0.071872|0.072754|0.085478|0.123290|0.091963|0.078295|0.095391|0.071336|0.058771|0.050301|0.049208|0.047186|0.053535|0.049824|0.056189|0.213704|0.500000| |2.539728|2.702382|2.993117|2.992289|4.192340|2.616234|4.093080|2.639829|3.082995|2.991160|5.822826|2.483998|2.287425|1.983332|1.855624|1.952732|2.244753|4.078638|1.627259|1.820113|3.586022|4.984211|5.645277|8.944363|17.715860|8.938536|5.693669|5.616287|3.388928|4.998568|3.671747|3.441325|0.064846|0.078259|0.064722|0.066113|0.080389|0.097325|0.074537|0.071479|0.090977|0.066665|0.050705|0.044580|0.043510|0.042890|0.048741|0.046555|0.052823|0.124032|0.215794|0.500000| |2.456855|2.773471|3.053673|3.340529|4.662667|2.812960|4.319694|2.843941|3.448274|3.348505|6.793709|2.665791|2.431517|2.070462|1.920310|2.026028|2.365101|4.299689|1.667689|1.889157|4.230516|5.613999|4.911771|5.616238|8.875432|17.743906|8.868517|9.186569|4.621715|6.637922|6.570495|5.781632|0.062178|0.072482|0.063287|0.069553|0.084873|0.094135|0.074337|0.080597|0.108122|0.071652|0.052240|0.044957|0.044437|0.044515|0.049469|0.048882|0.055165|0.106814|0.123834|0.215408|0.500000| |2.336496|2.818778|3.066111|3.866207|5.353542|3.257990|5.001083|3.238612|3.842260|3.596601|6.928857|2.885085|2.567081|2.193225|2.067743|2.219455|2.612967|4.846684|1.787110|1.966210|4.714230|4.421488|3.393511|3.127191|3.496570|4.659326|5.686971|12.694383|7.476897|13.560784|17.642637|8.840847|0.059972|0.064338|0.061004|0.076004|0.085489|0.084576|0.075369|0.101882|0.129093|0.073728|0.057536|0.046729|0.047944|0.048616|0.050062|0.052405|0.056537|0.082306|0.073877|0.085628|0.135219|0.500000| |2.405548|2.840385|3.051303|3.617410|4.893238|2.931657|4.523246|2.902370|3.466279|3.283922|6.497494|2.630524|2.374748|2.033923|1.905934|2.027142|2.367859|4.363116|1.658056|1.845897|4.341612|4.726816|3.735921|3.672843|4.477409|6.593710|6.964523|12.550065|5.846867|8.997185|17.576800|8.794609|0.060792|0.068005|0.062896|0.074070|0.088311|0.087849|0.073786|0.091202|0.122981|0.069085|0.052582|0.043976|0.044405|0.044811|0.047624|0.048691|0.053482|0.087074|0.085227|0.110382|0.219451|0.303100|0.500000| |1.989669|2.263557|2.516355|2.903494|4.305335|2.736169|4.175635|2.945143|3.672639|3.947656|8.833195|3.095674|2.912003|2.416583|2.166019|2.235430|2.616985|4.556312|1.857023|2.223430|4.066193|4.472653|3.672453|3.657011|4.412660|6.063116|6.122450|9.383766|5.024652|7.780851|8.772246|17.571737|0.051808|0.056746|0.051625|0.059291|0.066998|0.073513|0.063644|0.073560|0.090427|0.089472|0.056404|0.049544|0.048645|0.050407|0.056605|0.057904|0.066467|0.086305|0.085830|0.110403|0.192736|0.172855|0.208875|0.500000| |1.952745|2.256661|2.527419|3.032245|4.608777|2.993809|4.542363|3.289892|4.111324|4.492124|9.887910|3.513165|3.266718|2.682415|2.402508|2.492446|2.947548|5.101275|2.036652|2.429846|4.358780|4.200188|3.336778|3.109336|3.456968|4.450211|5.187699|9.444074|5.950095|10.227321|8.830596|17.586243|0.051353|0.054622|0.050646|0.060395|0.065891|0.071603|0.064694|0.078994|0.092999|0.099415|0.062477|0.053387|0.053253|0.055818|0.060525|0.064141|0.072152|0.081453|0.074091|0.085453|0.128013|0.212536|0.172917|0.301818|0.500000| 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