Version2.1 2020-12-16T20:47:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 16-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1)NS(=O)(=O)c2ccc(cc2)NC(=S)N[C@H](C)c3ccc(cc3)OC C39974675 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1)NS(=O)(=O)c2ccc(cc2)NC(=S)N[C@H](C)c3ccc(cc3)OC C01[X(C24H27N3O4S2)] 174 C1 557 CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)NC(=S)N[C@@H](c1ccc(cc1)OC)C CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)NC(=S)N[C@@H](c1ccc(cc1)OC)C CCOc1ccc(N[S](=O)(=O)c2ccc(NC(=S)N[C@H](C)c3ccc(OC)cc3)cc2)cc1 InChIKey=BEYKGGBXVXKHSY-QGZVFWFLSA-N InChI=1S/C24H27N3O4S2/c1-4-31-22-13-7-20(8-14-22)27-33(28,29)23-15-9-19(10-16-23)26-24(32)25-17(2)18-5-11-21(30-3)12-6-18/h5-17,27H,4H2,1-3H3,(H2,25,26,32)/t17-/m1/s1 InChI=1/C24H27N3O4S2/c1-4-31-22-13-7-20(8-14-22)27-33(28,29)23-15-9-19(10-16-23)26-24(32)25-17(2)18-5-11-21(30-3)12-6-18/h5-17,27H,4H2,1-3H3,(H2,25,26,32)/t17-/m1/s1/f/h25-26H CCOc1ccc(cc1)NS(=O)(=O)c2ccc(cc2)NC(=S)N[C@H](C)c3ccc(cc3)OC C01[X(C24H27N3O4S2)] 174 C01 557 CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)NC(=S)N[C@@H](c1ccc(cc1)OC)C CCO[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N[C]([NH][C@@H]([C]1[CH][CH][C]([CH][CH]1)OC)C)S CCO[C]1[CH][CH][C]([CH][CH]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)N[C](S)N[C@H](C)[C]3[CH][CH][C]([CH][CH]3)OC InChIKey=ZLHJBXYHLBMXRP-QGZVFWFLSA-N InChI=1S/C24H28N3O4S2/c1-4-31-22-13-7-20(8-14-22)27-33(28,29)23-15-9-19(10-16-23)26-24(32)25-17(2)18-5-11-21(30-3)12-6-18/h5-17,25-27,32H,4H2,1-3H3/t17-/m1/s1 InChI=1/C24H28N3O4S2/c1-4-31-22-13-7-20(8-14-22)27-33(28,29)23-15-9-19(10-16-23)26-24(32)25-17(2)18-5-11-21(30-3)12-6-18/h5-17,25-27,32H,4H2,1-3H3/t17-/m1/s1 3459.2400125177 -2182.2966215 1-A 32160.8832 128 429 557 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.20360 -91.87418 -20.59818 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0.99990 -0.01175 0.00313 0.01177 0.99993 1 0.00879 0.00169 0.00154 0.18318 0.03521 0.03201 10.24 15.95 26.65 29.50 41.42 54.33 57.81 67.60 73.29 96.41 117.73 132.14 144.66 164.46 170.16 216.58 238.54 264.46 269.07 277.11 298.25 350.84 360.71 399.71 407.32 410.41 441.21 453.43 458.19 488.67 512.03 523.48 557.60 570.05 609.36 634.59 658.26 660.51 677.73 678.76 684.04 690.84 720.64 734.88 783.26 793.64 802.61 825.50 837.52 873.44 884.85 926.37 964.71 988.09 1002.33 1006.93 1012.40 1031.97 1073.62 1126.75 1133.33 1157.39 1175.06 1212.61 1233.90 1287.79 1293.91 1309.57 1324.17 1335.28 1337.05 1357.76 1370.94 1377.78 1382.82 1432.80 1462.19 1491.13 1543.42 1550.52 1572.72 1574.31 1589.49 1593.49 1599.36 1600.45 1605.03 1661.52 1681.47 1682.48 1713.89 1729.34 1731.01 1734.32 1739.61 1775.72 1791.90 1824.64 1840.27 1845.71 1855.08 1862.21 1865.18 1870.73 1880.33 1882.98 1908.47 1942.75 1953.14 1957.50 2012.76 2053.45 2061.64 2069.31 2072.40 2077.06 2097.24 2112.88 2118.70 2139.26 2173.72 2223.89 2226.45 2245.49 2252.84 2281.05 2285.72 2315.25 2343.95 2346.92 2358.16 2366.74 2375.03 2375.32 2388.46 2413.05 2415.21 2440.77 2443.52 2452.54 2483.61 2558.60 2561.71 2573.12 2600.20 2620.18 2625.29 4612.38 4617.07 4622.00 4629.73 4670.06 4707.54 4709.63 4724.69 4743.11 4756.34 4768.04 4792.12 4836.66 4840.90 4848.03 4868.43 4884.88 4888.00 4897.89 4901.24 4909.89 4914.03 4920.88 4945.01 5504.91 5510.60 5525.78 0.517979 0.548299 0.549243 0.449539 -2181.778643 -2181.748323 -2181.747379 -2181.847082 3.344055D-04 MUNgauss RevisionA2.0 retrievium 16-Dec-2020 DUDE CCOc1ccc(cc1)NS(=O)(=O)c2ccc(cc2)NC(=S)N[C@H](C)c3ccc(cc3)OC C39974675 RHF 6-31G(d) (6D,10F) C1 485.144300 |X|Y|Z| 65.293658 38.234430 162.590477 74.041222 24 6 7 16 20 3 1 |36.858105| |12.575269|36.858105| |8.079688|13.536902|73.516695| |5.231789|7.976501|25.165944|36.858105| |4.090038|5.245801|14.593162|13.673853|36.858105| |3.201528|3.979650|9.426868|7.932983|13.834780|36.858105| 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|1.739280|1.863429|3.659054|2.212523|2.428637|2.582373|2.457474|2.234035|2.135136|3.364737|19.542863|4.615582|4.489760|3.678377|4.224304|5.996858|7.608566|5.328231|3.962778|19.035150|36.858105| |1.712102|1.843315|3.548508|2.143296|2.282294|2.414113|2.373270|2.217062|2.117447|3.254384|19.444828|4.790467|4.431259|3.561721|4.234235|5.716452|5.963225|4.422349|3.611191|9.648788|11.343243|388.023441| |1.631761|1.720872|3.365533|2.001928|2.194627|2.296378|2.161242|1.976448|1.912614|2.942521|16.645944|3.929732|3.891403|2.990456|3.312098|4.329485|5.264806|4.192635|3.246309|11.545814|14.245524|50.861673|53.358707| |1.508099|1.573059|3.029310|1.777518|1.912710|1.973649|1.876304|1.747914|1.707207|2.546445|14.347668|3.450592|3.380437|2.478064|2.728650|3.387049|3.825473|3.210848|2.631403|7.074974|7.589249|42.926039|17.661490|36.858105| |1.466130|1.536669|2.937621|1.730547|1.845186|1.914043|1.846763|1.731392|1.682098|2.524519|14.444467|3.507847|3.412790|2.485531|2.741561|3.372686|3.747480|3.161141|2.620718|6.610333|7.269919|50.162781|12.662387|17.662558|0.500000| |1.575580|1.624816|3.112343|1.798304|1.915731|1.935153|1.827433|1.724233|1.712900|2.433824|13.504258|3.293142|3.141708|2.293256|2.572155|3.154368|3.356851|2.796129|2.364966|5.857297|5.745677|36.249672|10.529796|12.474427|0.248940|36.858105| |1.375182|1.426578|2.742507|1.604866|1.731214|1.790021|1.700530|1.580284|1.540749|2.325876|12.985081|3.095335|3.116109|2.197108|2.342788|2.803009|3.209599|2.860454|2.374239|5.679271|5.227794|30.204976|10.712557|12.512164|0.249034|7.393302|36.858105| |1.293771|1.349530|2.589877|1.526829|1.647587|1.724601|1.655089|1.532821|1.479052|2.298271|12.956552|3.069500|3.160665|2.181026|2.274050|2.672789|3.115337|2.886489|2.399052|5.341265|4.700971|28.111243|8.461889|7.572983|0.197976|4.953332|13.606249|36.858105| |1.199734|1.245933|2.384452|1.400908|1.509974|1.578165|1.515004|1.405041|1.357007|2.109341|11.780023|2.783836|2.906010|1.943112|1.993411|2.284617|2.632492|2.518321|2.141430|4.324698|3.569512|21.947568|6.010475|5.020271|0.132027|3.821923|7.871532|13.877784|36.858105| |1.172564|1.207807|2.308529|1.344969|1.447904|1.498236|1.428249|1.329315|1.294436|1.971193|10.853764|2.571286|2.667699|1.770678|1.821601|2.072835|2.347894|2.240213|1.931203|3.818095|3.094872|19.063665|5.223776|4.401684|0.111102|3.661872|6.788112|7.938481|13.639295|36.858105| |1.230373|1.260272|2.411125|1.395384|1.501557|1.538488|1.455272|1.358112|1.333324|1.986241|10.857872|2.583161|2.638235|1.776945|1.853455|2.128096|2.383767|2.225468|1.916103|3.929466|3.225550|19.639741|5.633479|4.956425|0.117976|4.368677|7.858767|6.897979|7.945257|13.788732|36.858105| |1.333967|1.369634|2.627830|1.522074|1.639311|1.676165|1.580997|1.475076|1.450937|2.145672|11.784138|2.812641|2.830285|1.958473|2.078337|2.439097|2.734334|2.475155|2.099639|4.665706|4.010756|23.809542|7.554073|7.439135|0.159474|6.406993|13.803418|8.014367|6.910189|7.934761|13.660883|36.858105| |1.091589|1.121965|2.137626|1.243485|1.335431|1.381795|1.321026|1.232009|1.199263|1.828657|10.020826|2.372916|2.483069|1.610703|1.639654|1.834202|2.059862|2.002061|1.755617|3.255290|2.569889|16.170994|4.147539|3.360093|0.087265|2.916087|4.590613|5.305407|8.198316|14.149063|7.875971|5.195289|73.516695| |1.056333|1.078614|2.050065|1.184632|1.268858|1.302931|1.241425|1.162396|1.138407|1.707964|9.269783|2.201716|2.291400|1.475719|1.504741|1.671186|1.851242|1.796815|1.594156|2.891759|2.259772|14.333189|3.605760|2.906012|0.074966|2.651419|3.773254|3.991695|5.257591|8.019605|6.723958|4.507995|24.197760|36.858105| |17.577888|8.863777|12.945590|4.881347|4.013866|3.140513|2.866524|3.136798|4.019912|3.215448|15.133846|3.911189|3.293484|2.159275|2.374683|2.303254|2.050413|1.905886|1.947376|2.643111|1.838822|12.839187|2.355469|1.601481|0.043071|1.690635|1.452580|1.355943|1.253027|1.227562|1.295906|1.412396|2.023852|1.102660|0.500000| |17.577727|8.863532|12.946623|4.879524|4.012497|3.137454|2.865560|3.137700|4.018431|3.217091|14.723693|3.756702|3.248597|2.045549|2.179498|2.081279|1.886843|1.796891|1.860824|2.417622|1.665215|11.530888|2.141331|1.452769|0.039084|1.512069|1.335538|1.259208|1.173622|1.150803|1.206545|1.301475|1.911186|1.043216|0.300916|0.500000| |17.555509|8.877788|10.248701|4.237816|3.386546|2.773830|2.650760|3.003196|3.843546|3.020134|14.216787|3.729423|3.126860|1.965025|2.121240|2.019639|1.808011|1.707719|1.769081|2.315785|1.618490|11.446707|2.071606|1.419135|0.038506|1.484427|1.297065|1.223049|1.136782|1.111627|1.164677|1.259383|1.844391|1.005349|0.300450|0.300436|0.500000| |8.846885|17.547748|16.529284|7.094329|4.787937|3.815235|3.757094|4.603904|6.789050|4.039741|18.863689|5.098759|3.972388|2.581476|2.860397|2.627004|2.257870|2.112315|2.229470|2.802756|1.933458|13.821878|2.410637|1.623084|0.044300|1.681046|1.460025|1.379598|1.267449|1.224134|1.277345|1.394413|2.015562|1.086897|0.212146|0.173388|0.212555|0.500000| |8.847199|17.547186|16.529456|7.088051|4.785222|3.809520|3.754749|4.606590|6.781613|4.042857|18.086341|4.769855|3.894269|2.393349|2.536657|2.310881|2.044694|1.966686|2.102142|2.537949|1.734508|12.226933|2.182509|1.468831|0.039996|1.505193|1.341310|1.278075|1.185438|1.147968|1.191512|1.287356|1.904183|1.029828|0.173393|0.212136|0.212572|0.300967|0.500000| |4.116859|4.864658|13.497446|8.951276|17.741030|8.903357|5.629664|4.963123|5.658987|5.653167|23.652523|5.520820|4.978644|3.483280|3.666666|3.441824|3.111167|2.992446|3.143187|3.797773|2.428735|15.923031|3.037054|1.944660|0.051555|1.962697|1.768016|1.670204|1.534577|1.482631|1.547585|1.689503|2.430052|1.304665|0.115717|0.115684|0.093228|0.120386|0.120339|0.500000| |2.809219|3.326865|7.617711|5.645153|8.960359|17.706431|8.901572|5.658869|4.956269|9.701420|35.833648|7.307941|7.363971|5.325984|4.921609|4.278774|4.000775|4.200311|4.819464|4.511888|2.732612|17.641582|3.321019|2.067564|0.055286|2.003647|1.888375|1.825716|1.673040|1.586295|1.624849|1.766738|2.599336|1.375201|0.077640|0.077526|0.068281|0.088612|0.088437|0.214695|0.500000| |2.975439|3.894568|7.443600|5.644479|4.964412|5.667029|8.973829|17.759094|8.911593|9.840856|41.008917|12.308033|7.750681|4.264250|4.171223|3.263659|2.793937|2.821747|3.349861|3.193253|2.113976|15.181911|2.544196|1.667235|0.046259|1.637993|1.511319|1.475629|1.355429|1.278479|1.299820|1.407179|2.112427|1.119682|0.077485|0.077534|0.076571|0.113340|0.113492|0.107752|0.124501|0.500000| |4.670055|7.403601|12.471125|8.868296|5.631935|4.961423|5.657322|8.967246|17.769528|5.693640|25.096381|7.005004|5.110087|3.144587|3.344712|2.859255|2.443043|2.361373|2.615181|2.918023|1.970887|14.108541|2.417078|1.605609|0.044153|1.620258|1.451152|1.393291|1.281376|1.224650|1.261629|1.370192|2.021927|1.082219|0.114791|0.114782|0.117897|0.225916|0.225848|0.124127|0.107654|0.216599|0.500000| |2.275846|2.704074|5.590193|4.013355|4.717386|7.040119|9.153392|5.896552|4.308338|25.956614|61.141852|10.188923|13.636812|6.077313|4.626552|3.672227|3.486894|3.993693|5.337596|3.842351|2.394228|16.158979|2.885371|1.831404|0.050184|1.739621|1.692300|1.681453|1.554063|1.454441|1.459939|1.566859|2.408776|1.266150|0.061404|0.062291|0.057629|0.074108|0.075680|0.110773|0.203899|0.151330|0.099515|0.500000| |2.516898|2.998644|5.996633|4.107739|4.311399|5.001090|5.600315|5.170055|4.434593|7.279751|47.147226|13.049068|8.116549|8.916288|17.762653|8.939146|5.654879|4.960428|5.640841|5.664676|3.638933|27.096151|3.997770|2.498155|0.070062|2.413137|2.147091|2.070890|1.827398|1.684465|1.721930|1.926049|2.708197|1.408068|0.071398|0.064735|0.064157|0.090367|0.077869|0.103697|0.128199|0.134787|0.108028|0.121893|0.500000| |2.282520|2.553907|5.110324|3.213833|3.499572|3.746152|3.614396|3.300488|3.136648|4.706571|27.800829|6.854068|5.717165|5.652615|8.938199|17.794403|8.919279|5.644919|4.945161|9.648278|6.286622|45.737624|6.171385|3.618014|0.100126|3.499806|2.896177|2.689925|2.278660|2.083774|2.171031|2.526160|3.257035|1.677033|0.067160|0.059211|0.058164|0.075672|0.064798|0.092902|0.104617|0.084840|0.078685|0.087570|0.215341|0.500000| |1.707036|1.877170|3.769790|2.390061|2.751952|3.215896|3.100714|2.610095|2.343210|4.668588|27.849939|5.757114|6.906850|5.661964|4.956909|5.639884|8.914354|17.714507|8.933569|9.945771|5.108766|28.961707|5.815069|3.269067|0.088658|2.773336|3.015261|3.123693|2.751048|2.420634|2.367277|2.600394|3.852339|1.925742|0.048677|0.046247|0.043805|0.052900|0.049822|0.074673|0.101654|0.068640|0.058405|0.097771|0.107656|0.124178|0.500000| |1.802374|2.038486|4.097661|2.705137|3.111086|3.930536|4.121917|3.298234|2.766197|7.172076|47.332710|8.215558|13.372487|8.918569|5.637129|4.942322|5.639568|8.914793|17.754365|5.714672|3.353959|21.878829|3.890877|2.370891|0.065637|2.129775|2.191702|2.246631|2.042642|1.846452|1.814032|1.957110|3.020154|1.545145|0.050319|0.048852|0.046282|0.057343|0.055198|0.080286|0.123715|0.088406|0.067961|0.156196|0.124163|0.107445|0.215020|0.500000| |1.786498|1.922084|3.867730|2.371459|2.716286|2.964507|2.727160|2.379723|2.246966|3.776691|21.281327|4.754257|4.958065|4.113332|4.365920|5.914073|9.368982|7.408299|4.871344|26.015622|9.482329|38.112009|11.032553|4.999961|0.124361|4.098194|4.312450|4.093003|3.373931|2.998640|3.077758|3.609109|4.541097|2.263937|0.052113|0.048197|0.045655|0.054328|0.049933|0.076578|0.091538|0.061522|0.056471|0.076804|0.099956|0.149147|0.217210|0.114420|0.500000| |1.637062|1.719891|3.390353|2.013198|2.235372|2.337347|2.166628|1.962846|1.902970|2.944176|16.361002|3.809185|3.845613|2.923250|3.170764|4.064084|5.052317|4.190261|3.227987|10.979343|9.483089|38.063278|26.001553|9.099104|0.182663|6.502798|7.474535|5.960151|4.486081|4.025661|4.402384|5.806379|5.680369|2.793522|0.048225|0.044145|0.042236|0.048735|0.044535|0.063883|0.069932|0.051227|0.048832|0.059535|0.077796|0.115150|0.122061|0.079784|0.257935|0.500000| |1.679679|1.739127|3.323862|1.921043|2.031720|2.043735|1.937226|1.839867|1.834250|2.561351|14.285637|3.523490|3.280260|2.438994|2.805228|3.486171|3.571492|2.892305|2.464839|6.091685|6.090517|42.261963|9.573872|8.888385|0.219621|17.603936|5.460623|4.112958|3.246396|3.066756|3.509184|4.716436|4.484729|2.309073|0.050275|0.044420|0.043954|0.050410|0.044513|0.057491|0.058213|0.048530|0.048275|0.050369|0.073834|0.111657|0.077722|0.060941|0.113006|0.158636|0.500000| |1.472681|1.509631|2.863428|1.644837|1.735774|1.747427|1.661890|1.581092|1.574639|2.217621|12.287315|3.016357|2.878883|2.046349|2.270451|2.707455|2.845804|2.436561|2.102052|4.754637|4.455952|30.250978|7.615382|8.809052|0.212006|17.563192|6.757354|4.695797|3.761365|3.693594|4.468573|6.389532|5.260896|2.720275|0.043805|0.039292|0.038796|0.043396|0.038996|0.049305|0.049997|0.041969|0.041678|0.044073|0.059844|0.082606|0.067460|0.053221|0.093274|0.136581|0.301070|0.500000| |1.623885|1.662690|3.205288|1.839585|1.973884|1.976726|1.840752|1.730138|1.730529|2.432135|13.285015|3.217422|3.085904|2.248223|2.509082|3.060162|3.265416|2.741775|2.323625|5.693673|5.162497|30.541494|9.505578|8.751683|0.173982|17.551575|6.585655|4.474717|3.622667|3.619873|4.485463|6.561550|5.167262|2.699144|0.048637|0.043489|0.042302|0.047456|0.042638|0.056881|0.057135|0.045321|0.045314|0.048503|0.065378|0.093704|0.075796|0.058292|0.114769|0.186527|0.301448|0.300441|0.500000| |1.307261|1.373633|2.635073|1.565314|1.687463|1.782859|1.726952|1.596653|1.528199|2.419975|13.858136|3.281660|3.393206|2.353664|2.446245|2.883684|3.403887|3.165754|2.607943|5.796312|5.195385|31.975306|8.645169|7.088103|0.211416|4.572760|8.889784|17.699438|8.997618|5.651291|4.963607|5.679307|7.627396|3.336546|0.037938|0.035246|0.034345|0.039144|0.036207|0.047119|0.052377|0.042881|0.039959|0.049059|0.061428|0.079797|0.095560|0.067650|0.120149|0.158794|0.111417|0.118363|0.111855|0.500000| |1.147833|1.195203|2.282580|1.345501|1.448092|1.522054|1.471143|1.364077|1.310658|2.065300|11.582131|2.731535|2.888423|1.894046|1.918296|2.167487|2.496657|2.442794|2.099575|3.989994|3.216650|20.276596|5.133890|4.093940|0.112201|3.207662|5.605224|8.910755|17.736528|8.941177|5.665820|4.972924|13.489918|4.873103|0.033150|0.031225|0.030267|0.033755|0.031729|0.040696|0.044829|0.036719|0.034415|0.042402|0.048844|0.059405|0.074779|0.056285|0.086138|0.105640|0.078262|0.087777|0.084384|0.215501|0.500000| |1.199940|1.221282|2.331177|1.340600|1.439057|1.464326|1.381247|1.293612|1.276826|1.876162|10.167340|2.424250|2.469112|1.646734|1.716022|1.950718|2.156029|2.021576|1.763351|3.488561|2.809374|17.356100|4.755791|4.060625|0.098070|3.846152|5.634068|4.968769|5.633953|8.883360|17.760782|8.936436|12.470716|7.434497|0.035139|0.032777|0.031592|0.034286|0.032081|0.041378|0.042867|0.034361|0.033636|0.038348|0.044591|0.055407|0.059345|0.046554|0.075781|0.103755|0.087698|0.111027|0.113143|0.107768|0.124173|0.500000| |1.381764|1.409426|2.702190|1.552794|1.667946|1.686910|1.581840|1.482582|1.470983|2.124628|11.574351|2.776889|2.756714|1.916691|2.055366|2.413049|2.651414|2.369911|2.027948|4.487047|3.833416|23.014857|7.064355|6.825146|0.144766|7.259215|8.920519|5.664709|4.973343|5.672201|8.986080|17.736929|7.473679|3.923964|0.040876|0.037421|0.036215|0.039854|0.036631|0.048032|0.049176|0.039146|0.038644|0.042960|0.053347|0.070445|0.068070|0.052275|0.095457|0.151174|0.143469|0.206085|0.232156|0.124235|0.107901|0.219145|0.500000| 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