Version2.1 2021-01-14T13:00:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN1C[C@H](Oc2c1cccc2)CN(C)CC3=NC(=O)C4=C(CSC4=N3)c5ccccc5 C39996056 RHF 6-31G(d) (6D,7F) CCN1C[C@H](Oc2c1cccc2)CN(C)CC3=NC(=O)C4=C(CSC4=N3)c5ccccc5 C01[X(C25H26N4O2S1)] 168 C1 536 CCN1C[C@@H](CN(CC2=NC(=O)C3=C(CSC3=N2)c2ccccc2)C)Oc2c1cccc2 CCN1C[C@@H](CN(CC2=NC(=O)C3=C(CSC3=N2)c2ccccc2)C)Oc2c1cccc2 CCN1C[C@@H](CN(C)CC2=NC(=O)C3=C(CSC3=N2)c4ccccc4)Oc5ccccc15 InChIKey=NIVLWQFCCRQOIT-GOSISDBHSA-N InChI=1S/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,18H,3,13-16H2,1-2H3/t18-/m1/s1 InChI=1/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,18H,3,13-16H2,1-2H3/t18-/m1/s1 CCN1C[C@H](Oc2c1cccc2)CN(C)CC3=NC(=O)C4=C(CSC4=N3)c5ccccc5 C01[X(C25H26N4O2S1)] 168 C01 536 CCN1C[C@@H](CN(CC2=NC(=O)C3=C(CSC3=N2)c2ccccc2)C)Oc2c1cccc2 CCN1C[C@@H](CN(CC2=NC(=O)C3=C(CSC3=N2)[C]2[CH][CH][CH][CH][CH]2)C)O[C]2[C]1[CH][CH][CH][CH]2 CCN1C[C@@H](CN(C)CC2=NC(=O)C3=C(CSC3=N2)[C]4[CH][CH][CH][CH][CH]4)O[C]5[CH][CH][CH][CH][C]15 InChIKey=NIVLWQFCCRQOIT-GOSISDBHSA-N InChI=1S/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,18H,3,13-16H2,1-2H3/t18-/m1/s1 InChI=1/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,18H,3,13-16H2,1-2H3/t18-/m1/s1 3143.9053138521 -1726.8391956 1-A 23888.5510 118 418 536 |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| -91.97909 -20.56656 -20.53651 -15.56830 -15.56287 -15.54503 -15.54365 -11.35245 -11.34865 -11.33189 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4917.96 4932.18 0.508450 0.535132 0.536076 0.446283 -1726.330746 -1726.304064 -1726.303120 -1726.392913 3.011672D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE CCN1C[C@H](Oc2c1cccc2)CN(C)CC3=NC(=O)C4=C(CSC4=N3)c5ccccc5 C39996056 RHF 6-31G(d) (6D,10F) C1 446.177648 |X|Y|Z| 140.154287 55.403773 34.288974 64.332941 28 6 7 8 16 22 4 1 1 |36.858105| |12.485716|36.858105| |7.621355|13.098429|53.358707| |6.509344|7.714215|17.899280|36.858105| |4.444649|5.056542|10.709340|12.539516|36.858105| |4.365021|4.820097|9.872296|8.955028|17.560938|0.500000| |3.714265|4.507134|9.199203|7.981087|13.562851|0.260175|73.516695| |3.870303|5.128445|10.678800|6.994793|8.103670|0.194532|24.972476|36.858105| |5.023012|7.792861|18.384164|7.957044|6.901957|0.176276|14.027261|13.589566|36.858105| |4.363211|6.623551|10.498575|5.158089|4.595103|0.123271|9.282317|7.989199|13.671653|36.858105| |3.312213|4.476711|6.941585|3.969381|3.843064|0.103606|8.233450|6.903574|7.850552|13.743219|36.858105| |2.913424|3.746325|6.139173|3.834088|4.016447|0.106984|9.380684|7.927244|6.769582|7.936981|13.797837|36.858105| |3.083668|3.923804|7.005889|4.653246|5.309566|0.136555|14.541848|13.796622|7.858748|6.922240|7.997116|13.766776|36.858105| |3.636939|3.820111|6.845213|7.537291|12.507849|0.245054|14.378382|5.266381|4.530185|3.407542|3.008190|3.196689|4.070973|36.858105| |2.944718|3.075964|5.305037|4.999686|7.699467|0.199665|11.489212|4.468904|3.733811|2.958786|2.722514|2.970069|3.761365|13.124393|53.358707| |2.864081|2.879511|4.805999|4.322145|5.972691|0.182275|8.522057|3.693200|3.282550|2.674200|2.448559|2.606246|3.159614|7.907606|17.888585|36.858105| |2.489901|2.588994|4.267046|3.879234|5.178077|0.130945|8.738851|3.651195|3.074173|2.537839|2.397317|2.640560|3.266891|7.878103|18.034056|7.895814|36.858105| |2.132605|2.231729|3.615070|3.094423|3.986586|0.106477|7.195410|3.200800|2.686107|2.292079|2.227262|2.492327|3.031199|5.067304|10.355042|6.092675|12.613739|36.858105| |2.088457|2.195925|3.570241|2.963424|3.852975|0.108284|7.033500|3.209399|2.686449|2.312803|2.267924|2.553552|3.092697|4.510719|9.163114|6.122050|7.822879|14.985908|53.358707| |1.826455|1.919881|3.054466|2.460827|3.053235|0.086320|5.674552|2.731056|2.324742|2.060488|2.058413|2.321026|2.725940|3.402343|6.148012|4.333062|5.115456|8.231680|18.648104|36.858105| |1.760825|1.851537|2.928809|2.307875|2.828208|0.081934|5.250600|2.601806|2.240192|2.012306|2.024042|2.275379|2.627028|3.025562|5.275182|3.897625|4.062717|5.609913|11.503710|15.979710|73.516695| |1.663803|1.743382|2.728088|2.200666|2.644137|0.072843|4.937010|2.409329|2.073934|1.860123|1.868118|2.098694|2.426348|2.980998|5.099119|3.499627|4.530070|7.050747|10.612684|12.758957|14.336258|36.858105| |1.491653|1.559946|2.405198|1.910859|2.237661|0.061823|4.181972|2.097540|1.833046|1.672613|1.693783|1.892774|2.139277|2.465245|4.033859|2.823141|3.446344|4.722935|6.929905|7.389498|11.237742|14.174235|36.858105| |1.402603|1.460938|2.227918|1.775811|2.039056|0.055556|3.796075|1.914260|1.689673|1.549296|1.566735|1.738140|1.947012|2.263792|3.594307|2.489095|3.125039|4.038886|5.414793|4.933725|7.557278|7.947191|12.585935|36.858105| |1.511714|1.570495|2.402404|1.954312|2.246804|0.060003|4.157214|2.054066|1.806575|1.635575|1.636763|1.811558|2.056048|2.579373|4.087971|2.744432|3.782299|4.858856|5.803267|4.700976|6.735616|7.137143|7.057009|10.508696|388.023441| |1.715072|1.790071|2.796397|2.303081|2.750846|0.073780|5.096047|2.442854|2.105079|1.871271|1.861843|2.080404|2.421648|3.228935|5.470385|3.596226|5.363328|8.462607|9.529373|7.645797|9.393913|13.068310|8.099610|7.460841|77.397590|36.858105| |1.906343|1.986188|3.137869|2.654265|3.230104|0.084967|5.899440|2.731528|2.336350|2.036799|1.998225|2.226188|2.640397|4.002217|7.016434|4.352414|7.986764|13.648656|10.825421|6.712458|8.405577|7.877655|5.367292|5.011799|50.973941|15.040121|53.358707| |1.397884|1.462905|2.240595|1.749519|2.027967|0.056803|3.793687|1.944824|1.715666|1.586233|1.618643|1.803844|2.005019|2.173717|3.493184|2.501790|2.840781|3.665505|5.619923|5.851412|10.823950|7.458108|12.854867|7.467290|33.037245|5.017012|5.252666|36.858105| |1.281971|1.331004|2.015122|1.567830|1.788173|0.050193|3.302035|1.708293|1.530882|1.425185|1.449592|1.595373|1.750443|1.912734|3.020271|2.200990|2.434108|3.013372|4.488466|4.298964|8.003008|5.176993|7.651417|6.288881|28.536097|3.990039|4.351505|13.668715|36.858105| |1.207914|1.254422|1.887565|1.452202|1.641456|0.046352|3.032246|1.591189|1.437429|1.351244|1.380666|1.513223|1.639505|1.727831|2.689575|1.975178|2.117250|2.541875|3.806466|3.508406|6.804176|3.891694|5.060235|4.380822|22.197311|3.128970|3.577105|7.897152|13.771192|36.858105| |1.224155|1.279520|1.929093|1.470019|1.664085|0.047219|3.102951|1.644357|1.481913|1.401466|1.443638|1.590077|1.713253|1.725010|2.675035|1.958171|2.069826|2.466174|3.758644|3.451330|6.958577|3.634015|4.467110|3.737532|19.908593|2.901658|3.385804|6.843501|7.949870|13.756159|36.858105| |1.322509|1.393983|2.121785|1.614719|1.849639|0.052521|3.495834|1.850049|1.645906|1.552377|1.609165|1.794888|1.947917|1.906486|2.982300|2.157215|2.299372|2.782435|4.342471|4.105565|8.558736|4.204204|5.054601|3.945423|21.252739|3.228527|3.756445|7.915886|6.888800|7.943753|13.746627|36.858105| |1.422748|1.502578|2.310020|1.779943|2.069850|0.058397|3.932078|2.043187|1.792019|1.668616|1.722170|1.937501|2.143336|2.166400|3.458639|2.466323|2.725907|3.443501|5.462939|5.589911|11.484990|5.993163|7.613602|5.152893|26.563775|4.201345|4.687656|13.682190|7.936217|6.869914|7.935403|13.781243|36.858105| |17.555832|8.904689|7.614712|4.791964|3.557182|0.097727|5.523069|3.283930|4.174545|3.906736|3.051550|2.652126|2.728197|3.016978|3.432566|2.470745|2.182596|1.901802|2.541754|1.655988|2.852619|1.520240|1.375423|1.299333|9.908887|1.563121|2.342600|1.296244|1.195715|1.131931|1.147736|1.234571|1.319736|0.500000| |17.579001|8.701096|8.962083|6.806590|4.515475|0.118198|6.558329|3.675381|4.501581|3.818765|3.001632|2.719864|2.933272|3.894248|4.174838|2.955338|2.619307|2.203367|2.889231|1.844822|3.129988|1.693185|1.513642|1.432316|11.098586|1.766695|2.696917|1.407386|1.291639|1.211042|1.220307|1.315143|1.421402|0.303100|0.500000| |17.559347|8.801323|9.558669|6.175241|4.551298|0.132014|6.543572|3.759427|4.725475|4.057824|3.145064|2.811230|3.002949|3.712658|4.175671|3.087430|2.545472|2.188003|2.950118|1.890377|3.260278|1.703751|1.523927|1.422949|10.844905|1.742702|2.632906|1.432652|1.314661|1.240035|1.257381|1.357934|1.459213|0.301281|0.300420|0.500000| |8.844355|17.438300|12.279775|6.576804|4.463253|0.113206|7.461654|4.800619|6.898250|6.351896|4.458173|3.712338|3.813723|3.541899|3.885330|2.620680|2.472304|2.136304|2.829178|1.829405|3.119599|1.683531|1.513360|1.429626|10.982996|1.742078|2.627926|1.415792|1.289811|1.214923|1.237413|1.346116|1.451083|0.211582|0.212423|0.172952|0.500000| |9.022373|17.629324|12.593053|5.684733|4.279462|0.118921|7.087165|4.719332|7.179291|7.266336|4.809150|3.819704|3.806396|3.285529|3.763264|2.632900|2.346168|2.069874|2.812628|1.830741|3.175324|1.658907|1.495047|1.395876|10.548761|1.684215|2.513148|1.415578|1.291198|1.224781|1.255743|1.367947|1.463574|0.223998|0.174284|0.211151|0.302938|0.500000| |7.587838|7.142875|12.515459|17.640070|8.962740|0.216721|10.239032|5.090172|5.770915|4.213943|3.330012|3.186667|3.719273|6.907304|6.442312|4.400557|3.693075|2.938940|3.828489|2.344701|3.922313|2.101366|1.831611|1.707521|13.362073|2.201508|3.449791|1.679930|1.518279|1.407788|1.417919|1.545031|1.696399|0.147815|0.240252|0.212408|0.163942|0.148167|0.500000| |5.696783|6.720705|12.234967|17.423471|8.866250|0.174411|12.729462|6.315420|6.805325|4.775503|3.802355|3.710693|4.460438|6.948013|6.260951|3.833329|3.819708|3.024605|3.841036|2.362280|3.895222|2.159153|1.882147|1.772775|14.057053|2.299239|3.625407|1.711173|1.535400|1.418049|1.430028|1.567090|1.731171|0.123307|0.177849|0.140031|0.185909|0.138364|0.301054|0.500000| |4.762626|7.422077|9.521176|4.651674|3.953539|0.107736|7.454356|5.658133|8.888789|17.784087|9.011824|5.676217|4.983357|3.037935|3.593967|2.441665|2.285019|2.065854|2.830680|1.866718|3.252446|1.696287|1.536400|1.431134|10.726672|1.708501|2.521823|1.462804|1.325591|1.261750|1.305701|1.435005|1.532065|0.123309|0.111385|0.120242|0.199780|0.263667|0.111317|0.120341|0.500000| |2.995135|3.908022|5.642317|3.308883|3.171704|0.086467|6.527214|4.967901|5.619802|8.950541|17.715710|8.911250|5.663737|2.575301|3.213872|2.158845|2.112726|1.985270|2.755299|1.864788|3.281283|1.707502|1.565794|1.455731|10.741244|1.696588|2.454567|1.508304|1.360732|1.304658|1.367032|1.515918|1.606595|0.078941|0.075273|0.078961|0.109850|0.120043|0.079760|0.088989|0.219126|0.500000| |2.505945|3.104590|4.893904|3.171056|3.350921|0.090087|7.586273|5.644145|4.898500|5.637620|8.897756|17.722410|8.917570|2.795264|3.630450|2.361790|2.432227|2.352164|3.299180|2.253031|3.956016|2.058167|1.879346|1.728551|12.666962|2.023459|2.901569|1.807796|1.599327|1.525700|1.614513|1.828768|1.960157|0.064379|0.065562|0.067511|0.086196|0.088325|0.075300|0.086300|0.124640|0.213559|0.500000| |2.710450|3.294526|5.718440|4.081875|4.918933|0.126517|13.538767|9.041742|5.638455|4.979447|5.654799|8.857391|17.731942|4.065275|5.384624|3.249362|3.540191|3.385713|4.732111|3.077279|5.228504|2.734547|2.392447|2.159342|16.181443|2.713325|4.005399|2.228788|1.917223|1.784331|1.870398|2.154236|2.401900|0.067045|0.072935|0.074028|0.089321|0.088078|0.093223|0.110457|0.108067|0.123874|0.212871|0.500000| |3.865760|3.810135|6.456816|7.198550|8.870815|0.203262|10.304877|4.303466|4.012856|3.105163|2.707208|2.793129|3.398226|17.423445|12.282404|7.518561|6.424267|4.335783|5.279279|3.022979|4.838250|2.692179|2.263258|2.103008|17.037684|2.923709|4.867294|2.008407|1.794873|1.627695|1.615126|1.763033|1.983572|0.088529|0.119222|0.110969|0.097511|0.090049|0.216904|0.184181|0.079282|0.065522|0.068430|0.092630|0.500000| |3.397600|3.636436|6.313868|6.753675|9.034422|0.175614|13.722850|5.146177|4.348474|3.334077|2.990687|3.213955|4.098844|17.598717|12.451732|5.763862|7.733225|4.968580|5.728453|3.255400|5.074886|2.962076|2.462672|2.304703|19.097778|3.307375|5.658498|2.148596|1.888942|1.700134|1.692539|1.869404|2.131256|0.079611|0.102540|0.092916|0.097708|0.086474|0.164059|0.203055|0.082301|0.071264|0.078581|0.115419|0.302555|0.500000| |2.814515|2.740715|4.419802|4.017187|5.054076|0.147393|7.152026|3.204088|2.945417|2.434756|2.217736|2.323489|2.753372|6.918655|12.229319|17.390389|6.959365|5.273580|6.769136|3.750771|5.996577|3.192360|2.627204|2.373537|18.881287|3.371318|5.564577|2.323070|2.081885|1.868584|1.831735|1.986323|2.252280|0.067859|0.082342|0.084246|0.069803|0.069172|0.118904|0.101312|0.062797|0.054916|0.058794|0.077846|0.215808|0.148205|0.500000| |2.498393|2.531088|4.146478|3.550177|4.713775|0.144471|7.358689|3.313375|2.923159|2.448950|2.293532|2.468169|2.957032|5.708734|12.452101|17.668358|7.165589|6.774814|10.502032|5.305402|8.521135|4.027906|3.186893|2.727242|20.909434|3.967997|6.347828|2.825348|2.464151|2.195169|2.171499|2.401972|2.774430|0.060975|0.070759|0.074559|0.064508|0.065534|0.098832|0.089082|0.062174|0.056686|0.063167|0.086150|0.147627|0.127998|0.298660|0.500000| |3.191434|3.194348|5.417534|4.769585|6.621351|0.233394|8.903861|3.965341|3.617391|2.914411|2.621636|2.747020|3.310661|7.299385|12.440727|17.593122|5.700697|4.696967|6.729661|3.753006|6.294239|3.041374|2.523582|2.227548|17.083264|3.049445|4.830773|2.296172|2.035858|1.857378|1.862808|2.052488|2.305812|0.075567|0.089677|0.098334|0.078634|0.081600|0.137344|0.111298|0.074117|0.063945|0.068333|0.092079|0.197663|0.144713|0.300522|0.303571|0.500000| |2.392832|2.424957|3.884992|3.532855|4.399489|0.112944|7.122839|3.117489|2.732432|2.289073|2.149216|2.321525|2.789935|6.596260|12.193056|7.172416|17.386539|9.079851|8.342671|4.435558|6.401258|4.131916|3.241080|3.027857|26.656134|5.038505|10.064095|2.672906|2.345036|2.037470|1.964616|2.142427|2.511624|0.058668|0.070850|0.068048|0.064551|0.060956|0.097039|0.097613|0.058222|0.053246|0.059700|0.082272|0.173210|0.180810|0.209371|0.180336|0.143907|0.500000| |2.492983|2.635262|4.336738|3.962422|5.131718|0.122429|9.240424|3.836631|3.178333|2.624189|2.494479|2.773696|3.462783|7.569062|12.536292|5.717299|17.586339|9.187054|8.339641|4.451506|6.387179|4.189984|3.278626|3.064379|27.074391|5.133744|10.280708|2.700675|2.315988|2.021960|1.983257|2.206158|2.606829|0.060832|0.073294|0.069384|0.071240|0.065869|0.101773|0.113439|0.065214|0.060859|0.070991|0.105366|0.166071|0.253078|0.145049|0.143615|0.127866|0.304675|0.500000| |1.348331|1.412159|2.145420|1.695285|1.930625|0.052434|3.637813|1.858063|1.640410|1.517221|1.547678|1.723396|1.914333|2.111281|3.289178|2.257438|2.808552|3.510103|4.729086|4.209501|6.687814|6.117581|8.911566|17.597880|56.109354|5.771541|5.748258|6.810952|5.864604|4.336764|3.791687|4.018217|5.115438|0.034816|0.038149|0.037840|0.038559|0.037601|0.045051|0.047205|0.038925|0.040116|0.048036|0.059176|0.054335|0.060131|0.059599|0.067816|0.056883|0.074830|0.078083|0.500000| |1.327336|1.372196|2.076411|1.651169|1.877007|0.051431|3.448684|1.749501|1.563021|1.438522|1.449031|1.591923|1.768172|2.080052|3.275244|2.318484|2.806532|3.512774|4.736827|4.223320|6.732689|6.095498|8.847978|17.610743|56.355706|5.776331|5.762180|6.692621|6.763680|4.626804|3.725345|3.713474|4.569627|0.034283|0.037671|0.037489|0.037265|0.036489|0.044469|0.045696|0.037148|0.037570|0.043922|0.053836|0.054421|0.058434|0.062258|0.070616|0.057921|0.077209|0.075627|0.302619|0.500000| |1.254872|1.295148|1.952774|1.528407|1.733514|0.048459|3.171932|1.634155|1.472363|1.367584|1.382729|1.512420|1.659884|1.874139|2.949133|2.156896|2.405475|2.954298|4.277392|3.961238|7.065949|4.908513|7.050270|6.770020|30.446398|4.024507|4.376590|8.868187|17.726440|8.972860|5.664038|4.961073|5.635856|0.032542|0.035278|0.035716|0.034923|0.034790|0.041327|0.041730|0.035454|0.036067|0.041929|0.050202|0.049252|0.051570|0.057459|0.066775|0.055053|0.065510|0.063543|0.165969|0.236747|0.500000| |1.139308|1.177607|1.760170|1.352542|1.515204|0.042779|2.780218|1.464306|1.333944|1.257974|1.281961|1.394777|1.502242|1.594675|2.458978|1.816934|1.929959|2.274920|3.355757|2.994272|5.718502|3.295172|4.122807|3.804883|20.036850|2.762614|3.213288|5.630802|8.935278|17.724189|8.906007|5.645278|4.951006|0.029759|0.031756|0.032485|0.031717|0.031968|0.036588|0.036736|0.032792|0.033777|0.039027|0.045064|0.042059|0.043605|0.048216|0.055713|0.047621|0.052137|0.051272|0.104680|0.115735|0.217123|0.500000| |1.163564|1.214924|1.820753|1.378053|1.546762|0.043995|2.878161|1.539628|1.398510|1.332101|1.374897|1.506063|1.606423|1.590241|2.438410|1.792797|1.866408|2.179311|3.296381|2.930094|5.879384|3.022861|3.567737|3.104320|17.225630|2.494406|2.973757|4.936830|5.651235|8.916439|17.719395|8.912386|5.646220|0.030423|0.032136|0.033205|0.032648|0.033259|0.036991|0.037211|0.034618|0.036371|0.042613|0.048368|0.041549|0.043299|0.046760|0.054803|0.047813|0.049379|0.049822|0.088031|0.086665|0.124531|0.214617|0.500000| |1.326123|1.405255|2.137968|1.610266|1.839414|0.052436|3.502307|1.877396|1.671460|1.589017|1.660965|1.858546|1.998770|1.866540|2.891673|2.087628|2.191166|2.600955|4.067585|3.709780|7.790770|3.642869|4.116217|3.321061|18.832704|2.885903|3.451311|5.641456|4.961062|5.647365|8.909051|17.728256|8.950432|0.034443|0.036441|0.037822|0.037667|0.038516|0.042644|0.043289|0.040765|0.043620|0.053025|0.061399|0.047827|0.050748|0.053109|0.064068|0.055875|0.056339|0.058684|0.094734|0.086339|0.107676|0.124070|0.214717|0.500000| 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