Version2.4 2021-05-28T23:17:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C=CCOc1cccc(c1)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc4c(c3)OCCO4 C40052978 RHF 6-31G(d) (6D,7F) C=CCOc1cccc(c1)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc4c(c3)OCCO4 C01[X(C25H24N1O7)] 165 C1 543 OCCCN1[C@H](c2cccc(c2)OCC=C)C(=C(C1=O)[O-])C(=O)c1ccc2c(c1)OCCO2 OCCCN1[C@H](c2cccc(c2)OCC=C)C(=C(C1=O)[O-])C(=O)c1ccc2c(c1)OCCO2 OCCCN1[C@H](c2cccc(OCC=C)c2)C(=C([O-])C1=O)C(=O)c3ccc4OCCOc4c3 InChIKey=BFNAOUSMLUXYMV-JOCHJYFZSA-M InChI=1S/C25H25NO7/c1-2-11-31-18-6-3-5-16(14-18)22-21(24(29)25(30)26(22)9-4-10-27)23(28)17-7-8-19-20(15-17)33-13-12-32-19/h2-3,5-8,14-15,22,27,29H,1,4,9-13H2/p-1/t22-/m1/s1 InChI=1/C25H25NO7/c1-2-11-31-18-6-3-5-16(14-18)22-21(24(29)25(30)26(22)9-4-10-27)23(28)17-7-8-19-20(15-17)33-13-12-32-19/h2-3,5-8,14-15,22,27,29H,1,4,9-13H2/p-1/t22-/m1/s1/fC25H24NO7/h29h/q-1 C=CCOc1cccc(c1)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc4c(c3)OCCO4 C01[X(C25H24N1O7)] 165 C01 543 OCCCN1[C@H](c2cccc(c2)OCC=C)C(=C(C1=O)[O-])C(=O)c1ccc2c(c1)OCCO2 OCCCN1[C@H]([C]2[CH][CH][CH][C]([CH]2)OCC=C)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 OCCCN1[C@H]([C]2[CH][CH][CH][C]([CH]2)OCC=C)[C](C(=O)[C]3[CH][CH][C]4OCCO[C]4[CH]3)C(=O)C1=O InChIKey=ZVZJNNHPBBINHW-JOCHJYFZSA-N InChI=1S/C25H24NO7/c1-2-11-31-18-6-3-5-16(14-18)22-21(24(29)25(30)26(22)9-4-10-27)23(28)17-7-8-19-20(15-17)33-13-12-32-19/h2-3,5-8,14-15,22,27H,1,4,9-13H2/t22-/m1/s1 InChI=1/C25H24NO7/c1-2-11-31-18-6-3-5-16(14-18)22-21(24(29)25(30)26(22)9-4-10-27)23(28)17-7-8-19-20(15-17)33-13-12-32-19/h2-3,5-8,14-15,22,27H,1,4,9-13H2/t22-/m1/s1 3375.0148891652 -1539.1410846 1-A 15993.2743 119 424 543 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1364.19 1390.76 1416.66 1425.87 1445.11 1454.29 1465.18 1472.04 1519.12 1540.14 1552.53 1554.88 1560.15 1577.09 1582.09 1593.93 1617.96 1654.40 1665.71 1708.01 1709.53 1729.47 1734.84 1740.44 1753.64 1778.35 1796.87 1798.37 1833.24 1839.48 1846.61 1849.05 1897.38 1904.63 1915.53 1934.94 1946.05 1965.87 2006.51 2007.04 2016.12 2020.46 2034.57 2045.15 2062.51 2071.56 2075.11 2083.80 2084.58 2136.27 2161.27 2205.84 2210.85 2212.22 2248.61 2250.74 2275.66 2306.33 2310.72 2322.58 2333.58 2356.46 2371.75 2379.77 2385.31 2385.99 2405.01 2420.29 2424.95 2563.10 2573.41 2600.71 2609.62 2622.09 2712.18 2795.25 2821.26 4548.70 4578.50 4584.78 4587.44 4613.52 4622.43 4636.53 4639.02 4652.47 4700.64 4723.80 4726.20 4732.28 4783.76 4820.92 4825.40 4848.49 4862.06 4876.58 4879.60 4888.48 4897.99 4898.63 5920.11 0.486122 0.514855 0.515799 0.420611 -1538.654963 -1538.626230 -1538.625285 -1538.720474 3.192655D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE C=CCOc1cccc(c1)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc4c(c3)OCCO4 C40052978 RHF 6-31G(d) (6D,10F) C1 450.155277 |X|Y|Z| 94.930472 69.655226 46.144916 67.322629 22 6 7 8 19 1 2 |36.858105| |14.460446|36.858105| |7.636741|12.699357|36.858105| |5.486463|8.135631|13.633438|73.516695| |4.042183|5.244321|7.998383|24.912271|36.858105| |3.622975|4.427412|6.732745|13.977478|13.816844|36.858105| |2.867612|3.349531|4.509850|9.234751|7.978953|13.634775|36.858105| |2.568689|2.983862|3.789431|8.201347|6.868633|7.887286|13.880109|36.858105| |2.705792|3.200038|3.973741|9.376907|7.884316|6.803222|7.933745|13.603778|36.858105| |3.307167|4.093418|5.254228|14.535975|13.641280|7.921797|6.929144|7.967242|13.823127|36.858105| |2.306886|2.659580|3.098722|6.973011|4.982185|4.397413|5.003311|7.479093|12.434509|7.528603|36.858105| |2.378664|2.752787|3.123309|7.163269|4.825015|4.003125|4.215189|5.597130|8.993078|7.462434|17.526822|0.500000| |2.061485|2.308548|2.651190|5.691481|3.917950|3.684451|4.311117|6.120145|7.398797|5.167949|12.523011|0.241145|36.858105| |1.819476|2.020611|2.295686|4.773757|3.215490|3.143558|3.742236|5.090804|5.404154|3.977874|7.908569|0.167034|13.468323|36.858105| |1.827697|2.055333|2.333407|4.867000|3.276994|3.184336|3.764675|5.101174|5.504230|4.074605|8.077667|0.172434|8.086975|12.362945|36.858105| |1.670796|1.866093|2.093590|4.270269|2.806318|2.768536|3.226371|4.091412|4.213347|3.337229|5.430512|0.127853|5.408881|7.720199|15.851553|73.516695| |2.070724|2.376762|2.731575|5.900783|4.075266|3.796057|4.404733|6.232280|7.766227|5.444457|13.067412|0.254819|8.185864|8.162208|14.070216|14.938301|53.358707| |2.092570|2.429943|2.760672|5.917316|3.953474|3.638792|4.013591|5.111418|6.122438|5.033979|7.457918|0.189403|5.111866|5.114282|7.792205|12.022367|18.012105|36.858105| |1.986421|2.287557|2.501112|5.313071|3.335550|2.983601|3.129039|3.755064|4.553575|4.160300|5.669336|0.169928|4.248548|4.217501|5.770705|9.625700|10.438766|12.439403|36.858105| |1.937381|2.230677|2.394024|4.947934|2.998367|2.713654|2.773751|3.147040|3.624983|3.507062|4.040831|0.118956|3.206123|3.199313|4.117529|7.322187|6.793919|7.545528|12.550776|36.858105| |1.816964|2.063821|2.157708|4.403688|2.589709|2.332044|2.349464|2.623549|3.014548|2.986016|3.382635|0.102629|2.809244|2.792209|3.407585|6.086669|5.331073|5.083487|8.001982|13.528470|73.516695| |1.649630|1.807133|2.031162|4.124772|2.716103|2.705785|3.191035|4.069635|4.098302|3.211170|5.283218|0.122297|7.884007|15.764651|7.971131|11.725123|7.494171|3.983861|3.451286|2.747795|4.368419|73.516695| |2.085280|2.294925|2.614520|5.539081|3.711303|3.495166|3.950297|5.111388|5.858711|4.648397|7.284364|0.176352|13.328683|7.556343|5.080137|6.942786|6.979377|3.759830|3.316629|2.646052|4.256833|10.969150|36.858105| |1.907344|2.063353|2.329659|4.774513|3.130166|3.056993|3.471084|4.251713|4.446515|3.678779|5.105043|0.126118|8.077294|6.408340|4.302714|6.226666|5.553786|3.134562|2.800230|2.301331|3.745837|11.018819|15.701077|73.516695| |2.350398|2.584114|2.911358|6.305034|4.084065|3.625406|3.798101|4.586351|5.640164|5.148812|6.251489|0.176850|7.519510|4.934976|3.941448|5.630974|5.857920|3.420094|3.138510|2.560471|4.190649|7.424880|12.501080|14.577449|36.858105| |2.362870|2.608001|2.842313|6.230856|3.833421|3.256101|3.277780|3.868245|4.974258|4.924763|5.828145|0.193379|6.071588|4.312262|3.706233|5.394261|5.661575|3.450251|3.357719|2.727066|4.567794|6.499183|7.462664|9.823184|13.695590|36.858105| |2.551274|2.776469|2.923990|6.336032|3.651526|3.050374|2.936370|3.275946|4.066161|4.398577|4.330674|0.141858|4.258643|3.292533|2.963256|4.477625|4.525721|2.932782|2.918835|2.476406|4.232417|5.138371|4.984776|7.348870|7.898494|13.774026|36.858105| |2.786880|2.961966|3.110188|6.563850|3.694332|3.133374|2.951250|3.160777|3.743068|4.144450|3.692710|0.113403|3.678220|2.906388|2.609739|3.994149|3.939725|2.582568|2.509569|2.184856|3.709975|4.626235|4.419701|6.879431|6.832772|7.950335|13.776899|36.858105| |2.773823|2.934890|3.210058|6.671736|3.927948|3.465362|3.318457|3.521615|4.009437|4.286431|3.796549|0.109887|3.939115|3.075375|2.687630|4.086367|4.005053|2.570656|2.414638|2.096953|3.500136|4.924597|5.025437|8.038263|7.916144|6.900928|7.957047|13.725468|36.858105| |2.526461|2.725743|3.085755|6.506780|4.125323|3.749749|3.812043|4.263936|4.836403|4.731193|4.667461|0.128753|5.225899|3.851245|3.198993|4.740400|4.714851|2.889640|2.640386|2.238103|3.677086|6.081350|7.595247|11.713673|13.747049|7.976798|6.893530|7.936586|13.783002|36.858105| |2.869908|2.930250|3.174106|6.234427|3.569544|3.281549|3.092492|3.125391|3.368783|3.621211|3.096319|0.087555|3.194691|2.614069|2.319802|3.599192|3.412410|2.237524|2.095243|1.860956|3.112653|4.279656|3.909423|6.628706|5.229899|4.615712|5.216552|7.943323|13.936286|8.049099|73.516695| |3.203949|3.161299|3.261589|6.219134|3.346090|3.024281|2.755099|2.726945|2.955287|3.295439|2.710633|0.078116|2.701673|2.261087|2.065442|3.249012|3.060754|2.063232|1.963552|1.776247|3.001050|3.706842|3.140060|5.274473|4.043955|3.899427|4.692793|7.089936|8.202870|5.316512|24.209170|36.858105| |2.872867|2.850515|2.842370|5.506944|2.936810|2.607508|2.406934|2.442554|2.708135|3.003807|2.588393|0.076578|2.580317|2.174272|1.994824|3.152991|2.947202|1.998761|1.949523|1.765136|3.031317|3.575748|2.978357|4.981285|3.870289|4.042051|5.303251|8.184104|7.057858|4.677297|14.210364|12.576481|36.858105| |2.902913|2.990166|2.991839|6.071336|3.240076|2.772413|2.558438|2.659244|3.066486|3.458311|2.987979|0.091349|2.924496|2.413450|2.222734|3.477116|3.335624|2.256422|2.227722|1.992726|3.432938|3.903241|3.355815|5.408324|4.585541|5.241874|8.050597|13.939560|7.920250|5.204780|12.051463|7.981393|13.603914|73.516695| |17.712079|9.104050|5.479397|7.810790|3.378141|3.034988|2.485854|2.272632|2.407015|2.890338|2.104069|0.060745|1.891776|1.683174|1.694550|2.772828|2.596068|1.938365|1.869771|1.840574|3.109688|2.728032|1.912936|3.125614|2.151441|2.193449|2.390097|2.590651|2.528272|2.291196|4.637938|2.948495|2.732718|4.900970|0.500000| |17.688238|9.086830|6.915268|8.811666|3.873876|3.628012|2.888654|2.550323|2.630373|3.147613|2.233803|0.063179|2.030147|1.793873|1.782315|2.895539|2.720419|1.992765|1.873565|1.812442|3.013540|2.909313|2.078073|3.414629|2.335842|2.304171|2.475765|2.756677|2.819118|2.562993|5.346669|3.372411|2.921781|5.090041|0.289153|0.500000| |9.153294|17.682611|8.709360|13.101629|4.884921|4.004070|3.127532|2.869020|3.148087|4.042861|2.671650|0.078110|2.284746|2.009189|2.072232|3.358428|3.288154|2.520539|2.417994|2.394430|3.965238|3.183425|2.239689|3.556853|2.513287|2.595239|2.766463|2.868976|2.765919|2.584231|4.790975|2.890174|2.700803|5.161416|0.218099|0.173423|0.500000| |6.106866|8.941336|17.503124|16.582633|7.130905|6.855268|4.626004|3.772619|3.811933|4.803371|2.975030|0.081950|2.535011|2.241057|2.318634|3.740950|3.686405|2.795768|2.502713|2.438656|3.863421|3.534854|2.449811|3.905463|2.643698|2.567963|2.585837|2.692835|2.786307|2.750069|4.877683|2.772076|2.453018|4.577795|0.131090|0.156348|0.203363|0.500000| |7.226553|8.908286|17.544655|16.492831|7.065573|6.786383|4.594023|3.751558|3.790840|4.771318|2.960227|0.081581|2.614049|2.261098|2.251737|3.587681|3.521250|2.550508|2.296288|2.173462|3.497429|3.590127|2.637779|4.238804|2.942690|2.798740|2.880532|3.158190|3.379753|3.230839|6.168485|3.559738|2.975055|5.397139|0.142705|0.215910|0.172527|0.301016|0.500000| |3.918274|4.704350|7.438586|12.443646|8.870662|17.750780|8.898683|5.639997|4.918569|5.620011|3.524493|0.090999|3.068946|2.691895|2.721609|4.310984|4.281968|3.074705|2.594001|2.421696|3.754785|4.224292|2.970610|4.755822|3.091508|2.810429|2.699104|2.825142|3.117186|3.272075|5.454844|2.898045|2.476494|4.573109|0.089523|0.111842|0.113625|0.227942|0.226135|0.500000| |2.629471|2.989256|3.907163|7.445605|5.672801|8.920349|17.697648|8.970243|5.640512|4.979531|4.079707|0.096603|3.736885|3.408819|3.408656|5.359596|5.146091|3.483807|2.763098|2.495875|3.792938|5.356883|3.483289|5.681119|3.278699|2.831687|2.561107|2.597305|2.932145|3.341535|4.991157|2.512083|2.192652|4.066872|0.063808|0.074658|0.077168|0.114029|0.113418|0.216395|0.500000| |2.248320|2.555719|3.132322|6.509555|4.951840|5.621232|8.945013|17.742198|8.889943|5.665328|6.968338|0.140582|6.581387|6.039123|5.896459|8.351772|8.798708|5.000183|3.644122|3.030621|4.505061|8.616711|5.262796|8.093858|4.311247|3.592838|2.997800|2.869651|3.199800|3.937154|5.080704|2.478735|2.245092|4.309431|0.056012|0.062320|0.068643|0.087268|0.086941|0.124150|0.215694|0.500000| |3.335184|4.127966|4.887855|13.542108|8.964119|5.664370|4.982102|5.642217|8.907496|17.723463|6.951393|0.229072|4.828199|3.724394|3.823696|5.628929|6.912052|4.842170|4.361880|3.665355|5.695940|5.391108|4.427652|6.206316|5.211278|5.552139|5.142449|4.606910|4.419356|4.639831|6.450468|3.387859|3.206288|6.848333|0.082494|0.086255|0.117651|0.120927|0.120465|0.124171|0.107993|0.124052|0.500000| |2.339739|2.776405|3.216845|7.043888|4.807643|4.325512|4.633944|5.730058|7.027988|6.135770|7.054258|0.182595|4.662088|4.372367|5.835784|8.997212|12.581724|17.552061|8.821162|6.888021|8.370845|6.180115|3.596922|5.323593|3.403790|3.418583|2.977023|2.666896|2.661448|2.952100|4.146342|2.167750|2.077631|4.165546|0.059645|0.061431|0.080405|0.091580|0.080894|0.099611|0.108255|0.144076|0.158836|0.500000| |1.932608|2.220204|2.515619|5.215744|3.449471|3.327629|3.749508|4.618527|4.961496|4.114991|5.642396|0.139502|4.393709|4.739420|7.456588|13.610530|12.698582|17.598420|8.855406|6.919710|8.359090|6.887398|3.322247|5.106352|2.968297|2.937357|2.533815|2.275048|2.289668|2.567758|3.608388|1.875578|1.810231|3.576125|0.049883|0.051434|0.063622|0.071899|0.065149|0.079925|0.093990|0.132062|0.107716|0.302265|0.500000| |1.800435|2.040680|2.215318|4.622812|2.887802|2.638497|2.807939|3.371664|3.953623|3.534745|5.105829|0.149512|4.190967|4.410151|6.142385|10.954672|9.524225|8.863339|17.570675|8.921435|12.883230|6.560734|3.269422|4.990593|3.016099|3.219631|2.771743|2.374295|2.289153|2.518972|3.535936|1.855027|1.853870|3.747301|0.047312|0.047533|0.059414|0.061361|0.057338|0.064439|0.070183|0.094003|0.102077|0.173602|0.212769|0.500000| |2.113098|2.443825|2.644732|5.740874|3.541977|3.049311|3.114228|3.719846|4.760268|4.564350|6.035944|0.205493|4.398510|4.090942|5.111762|8.060142|9.402481|8.803576|17.542038|8.943196|13.091621|5.919744|3.515511|5.174662|3.463786|3.877235|3.379188|2.825169|2.653866|2.869460|4.028201|2.132216|2.141279|4.437151|0.055342|0.055007|0.072308|0.072140|0.067060|0.073288|0.075285|0.097578|0.141670|0.210879|0.173373|0.302458|0.500000| |2.125455|2.485857|2.669413|5.539065|3.315807|2.960864|2.951660|3.270065|3.776345|3.809900|3.956926|0.116618|3.075429|2.983566|3.722903|6.439483|6.319841|6.929991|8.853009|17.476906|16.465709|4.547711|2.578886|3.978389|2.544289|2.700094|2.492885|2.227354|2.138474|2.259427|3.393915|1.836662|1.813555|3.635587|0.055938|0.054708|0.075113|0.076331|0.066130|0.073506|0.073145|0.085162|0.110733|0.208088|0.172478|0.174004|0.212117|0.500000| |1.803045|2.058180|2.220018|4.495792|2.746017|2.564031|2.667931|3.004505|3.314263|3.131847|3.642436|0.102639|2.993958|3.092139|4.050955|7.620745|6.317129|6.872261|8.867904|17.491882|16.454300|4.809268|2.472303|3.886205|2.347110|2.446175|2.217397|1.984657|1.930984|2.072446|3.078907|1.648406|1.628056|3.225746|0.047575|0.047203|0.060759|0.063543|0.056516|0.064191|0.067953|0.082169|0.088201|0.169604|0.207032|0.214350|0.174361|0.301277|0.500000| |1.762755|1.994107|2.066276|4.147419|2.409438|2.191067|2.192383|2.401909|2.703966|2.707299|2.945115|0.087935|2.486026|2.478316|2.977550|5.380078|4.575876|4.283597|5.933466|9.832904|35.793133|3.932673|2.152091|3.405533|2.126281|2.297462|2.158573|1.920344|1.817447|1.895121|2.905596|1.586650|1.600458|3.194300|0.047394|0.045600|0.060102|0.058264|0.052262|0.055803|0.055823|0.064448|0.079953|0.114051|0.114340|0.151815|0.152452|0.228453|0.231058|0.500000| |2.181866|2.418991|2.616902|5.701639|3.512321|3.009297|3.075186|3.696860|4.789592|4.575122|6.265447|0.224274|6.443483|4.711326|4.122151|5.963901|6.279586|3.792299|3.830393|3.014036|5.094523|6.990802|6.911645|9.143362|8.918192|17.731257|8.943506|5.657862|4.967674|5.665129|6.510940|3.211855|3.361645|7.535661|0.056739|0.058626|0.067926|0.066890|0.070535|0.072281|0.074290|0.097419|0.144852|0.100956|0.088482|0.103967|0.125760|0.081110|0.074339|0.070067|0.500000| |2.468756|2.676296|2.737166|5.854995|3.274401|2.735602|2.613439|2.885207|3.548533|3.881362|3.827682|0.127932|3.669527|2.962026|2.747333|4.228685|4.190426|2.801918|2.889990|2.488123|4.352461|4.667353|4.054413|6.137419|5.614028|8.862812|17.719634|8.994781|5.669865|4.963254|7.505421|4.072886|4.851111|13.198394|0.065360|0.065671|0.075567|0.067704|0.073746|0.068109|0.063886|0.073815|0.128998|0.078713|0.067374|0.076453|0.094322|0.069447|0.061383|0.061710|0.213768|0.500000| |2.427554|2.595295|2.982635|6.095686|3.938012|3.804132|3.995890|4.374031|4.569620|4.305546|4.263714|0.111862|4.923853|3.787131|3.106454|4.646507|4.468598|2.736687|2.454689|2.101378|3.430163|6.132163|7.066567|12.349612|8.912252|5.658034|4.965466|5.659517|8.978775|17.747928|13.151300|4.848233|4.062053|7.487914|0.060861|0.069498|0.067528|0.074858|0.088682|0.093377|0.099900|0.114881|0.111791|0.077669|0.068881|0.065357|0.072484|0.058940|0.054790|0.049417|0.124278|0.107751|0.500000| |3.023427|2.901931|2.972059|5.461106|2.946262|2.750559|2.525958|2.465694|2.602719|2.849986|2.390908|0.068004|2.405651|2.056794|1.882774|2.992627|2.756345|1.868408|1.776038|1.621454|2.744442|3.416936|2.772496|4.773419|3.404125|3.237772|3.738860|5.129414|5.926998|4.365721|16.906332|17.600859|8.831414|10.171608|0.077958|0.090512|0.073191|0.071304|0.091459|0.074795|0.065282|0.063024|0.080068|0.054380|0.047717|0.046845|0.053007|0.046519|0.042130|0.040533|0.076231|0.092703|0.117380|0.500000| |3.916484|3.848037|3.938955|7.459394|3.843899|3.393772|2.975553|2.885176|3.146261|3.653137|2.800919|0.080997|2.703494|2.257369|2.098676|3.299480|3.160773|2.158247|2.045794|1.863029|3.131580|3.659105|3.052506|5.017617|3.890711|3.797190|4.535319|6.466714|7.043227|4.923749|16.551579|17.525926|8.894931|12.837450|0.097950|0.114978|0.095518|0.089875|0.120833|0.091008|0.074499|0.071406|0.104552|0.063944|0.054287|0.053059|0.061846|0.054109|0.047853|0.046079|0.087864|0.111034|0.124726|0.299590|0.500000| |2.477434|2.460465|2.477414|4.772346|2.606057|2.361995|2.229997|2.284112|2.503499|2.695066|2.442266|0.071679|2.498879|2.128686|1.929903|3.063023|2.805324|1.888626|1.846196|1.667473|2.874608|3.548746|2.928998|5.024878|3.738504|3.853796|4.877539|6.975291|6.400963|4.494737|12.865896|8.899775|17.524803|16.550729|0.065832|0.070280|0.065140|0.060557|0.072052|0.062334|0.057046|0.059282|0.079038|0.053904|0.047818|0.049309|0.055989|0.047171|0.042953|0.042159|0.090015|0.124369|0.110498|0.213176|0.174110|0.500000| 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