Version2.1 2020-09-01T07:16:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)NC(=O)[C@H]2CC(=O)N(C2)C3CCC(CC3)C)NC(=O)C C66772119 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)NC(=O)[C@H]2CC(=O)N(C2)C3CCC(CC3)C)NC(=O)C C01[X(C21H29N3O3)] 162 C1 463 CC1CCC(CC1)N1C[C@H](CC1=O)C(=O)Nc1cc(C)ccc1NC(=O)C CC1CCC(CC1)N1C[C@H](CC1=O)C(=O)Nc1cc(C)ccc1NC(=O)C CC1CCC(CC1)N2C[C@H](CC2=O)C(=O)Nc3cc(C)ccc3NC(C)=O InChIKey=WCLJVONYSIOLDN-PWZRNIHTSA-N InChI=1S/C21H29N3O3/c1-13-4-7-17(8-5-13)24-12-16(11-20(24)26)21(27)23-19-10-14(2)6-9-18(19)22-15(3)25/h6,9-10,13,16-17H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,23,27)/t13?,16-,17?/m0/s1 InChI=1/C21H29N3O3/c1-13-4-7-17(8-5-13)24-12-16(11-20(24)26)21(27)23-19-10-14(2)6-9-18(19)22-15(3)25/h6,9-10,13,16-17H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,23,27)/t13?,16-,17?/m0/s1/f/h22-23H Cc1ccc(c(c1)NC(=O)[C@H]2CC(=O)N(C2)C3CCC(CC3)C)NC(=O)C C01[X(C21H29N3O3)] 162 C01 463 CC1CCC(CC1)N1C[C@H](CC1=O)C(=O)Nc1cc(C)ccc1NC(=O)C C[C@@H]1CC[C@H](CC1)N1C[C@H](CC1=O)C(=O)N[C]1[CH][C]([CH][CH][C]1NC(=O)C)C C[C]1[CH][CH][C](NC(C)=O)[C]([CH]1)NC(=O)[C@@H]2CN([C@@H]3CC[C@@H](C)CC3)C(=O)C2 InChIKey=WCLJVONYSIOLDN-JQFCIGGWSA-N InChI=1S/C21H29N3O3/c1-13-4-7-17(8-5-13)24-12-16(11-20(24)26)21(27)23-19-10-14(2)6-9-18(19)22-15(3)25/h6,9-10,13,16-17H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,23,27)/t13-,16-,17-/m0/s1 InChI=1/C21H29N3O3/c1-13-4-7-17(8-5-13)24-12-16(11-20(24)26)21(27)23-19-10-14(2)6-9-18(19)22-15(3)25/h6,9-10,13,16-17H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,23,27)/t13-,16-,17-/m0/s1/f/h22-23H 2440.1843436915 -1200.1459664 1-A 17002.9061 100 363 463 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.54695 -20.52739 -20.51235 -15.61400 -15.59062 -15.57757 -11.37384 -11.35285 -11.33470 -11.28619 -11.28483 -11.26726 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4643.3526 25970.8683 28982.2772 0.99998 -0.00268 0.00481 0.00271 0.99997 -0.00708 -0.00479 0.00709 0.99996 1 0.01865 0.00334 0.00299 0.38867 0.06949 0.06227 9.44 20.18 25.56 37.77 66.37 72.56 82.19 89.15 103.38 124.48 139.40 173.97 182.09 224.25 246.22 260.34 302.49 311.95 338.50 369.22 383.09 406.44 433.66 452.49 456.32 487.22 502.16 532.49 570.92 584.48 652.51 711.70 734.73 738.44 754.28 758.64 780.41 800.60 824.34 868.86 911.92 939.93 970.33 1001.33 1002.85 1081.90 1106.14 1150.15 1153.12 1175.75 1212.77 1222.92 1243.58 1257.44 1306.69 1339.28 1344.77 1393.24 1410.64 1454.90 1460.60 1473.36 1495.66 1509.39 1516.49 1536.60 1549.95 1575.81 1583.39 1593.66 1599.74 1613.40 1659.59 1675.43 1684.48 1688.42 1690.95 1703.92 1736.99 1753.34 1757.70 1807.41 1823.10 1863.00 1865.81 1870.17 1899.05 1926.83 1938.42 1959.25 1971.18 1998.52 2010.62 2019.93 2031.08 2035.10 2065.78 2092.49 2106.49 2109.60 2111.08 2113.51 2159.36 2194.94 2202.67 2233.29 2239.39 2245.18 2251.21 2252.39 2257.54 2277.98 2317.66 2322.23 2330.99 2347.01 2348.11 2348.66 2360.33 2364.32 2366.74 2366.86 2367.76 2388.75 2407.15 2426.89 2447.83 2489.02 2579.59 2621.70 2793.55 2806.95 2818.73 4556.94 4559.03 4577.08 4594.59 4605.45 4614.23 4616.32 4624.97 4635.46 4638.16 4644.09 4647.51 4658.10 4667.66 4679.93 4686.50 4694.74 4708.74 4710.14 4722.27 4727.97 4728.05 4755.91 4793.74 4827.50 4857.74 4913.17 5506.27 5572.27 0.516554 0.542074 0.543018 0.455166 -1199.629413 -1199.603892 -1199.602948 -1199.690800 2.946571D-04 MUNgauss RevisionA2.0 retrievium 01-Sep-2020 DUDE Cc1ccc(c(c1)NC(=O)[C@H]2CC(=O)N(C2)C3CCC(CC3)C)NC(=O)C C66772119 RHF 6-31G(d) (6D,10F) C1 371.220892 |X|Y|Z| 118.695972 48.102537 24.501088 51.911444 19 6 7 17 2 |36.858105| |12.609110|36.858105| |7.533819|13.731666|36.858105| |5.017756|7.930473|13.787192|36.858105| |4.420496|6.806272|7.904560|13.750011|36.858105| |5.009995|7.856254|6.854878|7.947708|13.660663|36.858105| |7.581681|13.732893|7.994046|6.940154|7.940868|13.729387|36.858105| |3.851321|5.128752|4.547916|5.167538|7.852835|13.511747|7.822297|53.358707| |3.536115|4.333635|3.725855|3.972129|5.272512|7.733738|6.260032|19.148482|36.858105| |3.835339|4.515131|3.725837|3.767362|4.661399|6.647747|6.397135|11.466925|15.860901|73.516695| |2.779405|3.247980|2.918211|3.140997|3.996706|5.040190|4.238491|10.718690|12.526646|14.254958|36.858105| |2.637358|3.109541|2.861625|3.147833|4.051168|4.903067|3.986778|10.448035|8.832266|10.441699|17.567449|0.500000| |2.426989|2.790943|2.584035|2.801437|3.463950|4.038561|3.448019|7.493207|7.495642|11.067800|12.412154|0.246150|36.858105| |2.111834|2.350400|2.175341|2.311854|2.749534|3.143519|2.817317|5.471542|5.118690|8.207589|7.913540|0.184358|12.549103|36.858105| |1.881542|2.072843|1.946667|2.069136|2.413953|2.676297|2.420640|4.457878|3.936783|6.522371|5.348366|0.134866|7.879181|15.871757|73.516695| |2.177451|2.391732|2.172400|2.269502|2.678947|3.139259|2.890693|5.471867|5.188470|8.374813|8.116252|0.189338|8.193176|14.077849|14.828089|53.358707| |2.580968|2.868525|2.533973|2.625777|3.157069|3.908888|3.617296|7.175607|7.475836|11.512261|12.395579|0.246472|7.952456|8.138134|9.679678|17.848042|36.858105| |1.942616|2.081543|1.896220|1.953973|2.244086|2.578817|2.446340|4.262560|3.807460|6.448491|5.077794|0.128783|5.091560|7.643439|11.619174|17.737198|7.507171|36.858105| |1.723511|1.850416|1.717315|1.786582|2.039016|2.279299|2.137780|3.712400|3.141031|5.204255|4.101567|0.112594|4.222111|6.080714|10.726583|10.430055|5.169232|12.434354|36.858105| |1.564940|1.652628|1.535762|1.580732|1.771097|1.961775|1.875704|3.099514|2.570789|4.368085|3.145191|0.086158|3.188255|4.175984|7.579264|6.768376|3.872203|7.548213|12.437963|36.858105| 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|3.324373|4.513845|5.166350|7.918761|13.370835|7.687673|5.111479|9.022994|4.717781|7.147401|3.934725|0.115324|3.573273|2.816600|4.457927|3.631061|3.034600|2.224327|2.063537|1.778904|1.661401|1.745037|2.011039|1.473272|53.358707| |2.846177|3.664188|3.986377|5.386752|7.655628|5.952296|4.207924|8.323984|4.454357|6.481367|4.054796|0.127260|3.642376|2.922070|4.630791|3.774262|3.113368|2.309923|2.185967|1.869608|1.718468|1.780052|2.045772|1.520286|19.144085|36.858105| |2.859372|3.632441|3.765185|4.754241|6.604948|6.006091|4.314006|9.178790|4.778615|6.701738|4.480519|0.149248|3.768905|3.075175|4.788104|4.090693|3.450248|2.495884|2.364804|2.010053|1.819753|1.881180|2.161305|1.605765|11.508387|15.816576|73.516695| |2.357321|2.897982|3.178787|4.094350|5.023414|4.106128|3.187138|5.786605|3.464933|5.247501|3.347475|0.104085|3.217456|2.669835|4.376368|3.378417|2.664642|2.107383|2.043220|1.760869|1.623035|1.657470|1.885525|1.443593|10.709568|12.594698|14.252528|36.858105| |17.560190|8.839053|5.765781|4.259724|3.960255|4.640916|6.902793|5.111140|3.498540|6.693645|2.793584|0.073921|2.394778|2.115159|3.335831|3.023627|2.660800|1.999722|1.768873|1.613572|1.551904|1.703171|1.890216|1.418828|4.164641|2.709801|4.970951|2.245504|0.500000| |17.543159|8.853697|6.002079|4.356186|3.974783|4.550201|6.570166|4.964018|3.508128|7.072930|2.756527|0.071234|2.451529|2.137520|3.395590|2.986966|2.584744|1.962110|1.726393|1.570787|1.532049|1.691905|1.892857|1.396130|4.197613|2.640522|4.671637|2.221678|0.302277|0.500000| |17.577786|8.838558|7.209751|4.741127|3.951967|4.163857|5.592844|4.452474|2.986742|5.642213|2.426520|0.064805|2.156924|1.896569|3.039882|2.645673|2.259323|1.751878|1.574161|1.439767|1.391814|1.512013|1.670969|1.278139|4.176193|2.641397|4.670124|2.231620|0.301686|0.301695|0.500000| |6.952443|8.899767|17.715074|8.953317|5.641035|4.942541|5.662605|4.925810|3.086968|5.546409|2.507026|0.068451|2.262194|1.941086|3.126103|2.638140|2.223468|1.717012|1.566748|1.415378|1.357475|1.453662|1.619716|1.238880|5.721535|3.380981|5.670444|2.825155|0.147456|0.156438|0.219472|0.500000| |4.088230|5.643335|8.931959|17.704067|8.958666|5.654989|4.985817|5.700278|3.341273|5.623996|2.767267|0.077929|2.533422|2.120234|3.423449|2.809757|2.336174|1.794953|1.663065|1.479467|1.403668|1.482440|1.667473|1.270021|10.006826|5.195053|7.821234|4.238295|0.098340|0.100946|0.112696|0.216264|0.500000| |7.040697|8.928663|5.672012|4.991071|5.665550|8.993748|17.770360|9.832383|6.780125|13.425428|4.530425|0.114406|3.580585|2.976940|4.490821|4.275085|4.064486|2.664966|2.278970|2.001897|1.903275|2.115391|2.452696|1.689621|5.649007|3.625931|6.795838|2.834202|0.200624|0.182691|0.141291|0.124285|0.108153|0.500000| |3.350857|4.338074|4.062600|4.780558|7.179766|9.329935|5.952417|25.991135|9.363164|10.815998|7.556606|0.246920|5.334466|3.996537|5.837727|5.419679|5.039610|3.113497|2.791671|2.313763|2.102280|2.235076|2.656201|1.819622|9.576239|7.597837|17.150228|4.964532|0.091807|0.087107|0.081445|0.092113|0.112398|0.152510|0.500000| |2.300872|2.676051|2.549544|2.835412|3.532288|3.913500|3.240945|7.083545|6.164358|8.987192|8.606954|0.220009|17.614325|8.842835|12.575698|8.194149|5.722540|4.201161|3.781264|2.909963|2.696471|2.845155|3.641743|2.217648|5.237495|4.022825|7.202710|3.670326|0.062467|0.064043|0.057506|0.062203|0.072393|0.090333|0.147806|0.500000| |2.518170|2.873518|2.641299|2.824283|3.434126|4.016813|3.524500|7.037711|7.256724|12.440081|8.759659|0.174787|17.555686|8.990297|11.974259|8.910475|6.605373|4.515526|3.676839|2.905957|2.813043|3.149286|4.216897|2.303065|4.705672|3.363643|6.003640|2.980923|0.068263|0.072019|0.061899|0.064360|0.070682|0.102242|0.130776|0.301121|0.500000| |2.748768|2.990853|2.582651|2.612326|3.081018|3.875070|3.771491|6.742558|7.271077|13.309690|8.766680|0.175355|6.575258|6.507196|8.424748|12.293047|17.565419|6.531758|4.422359|3.547166|3.337768|4.030097|5.500157|2.715393|3.915349|2.857303|5.510762|2.445636|0.079071|0.077882|0.066091|0.063091|0.064105|0.122408|0.124239|0.134378|0.176567|0.500000| |2.548336|2.809609|2.479322|2.555001|3.041974|3.743245|3.513664|6.704198|6.205872|9.446384|8.714395|0.224264|5.749622|5.982931|7.905862|12.379130|17.580717|6.867301|5.116321|3.945429|3.390873|3.795341|4.802074|2.769322|3.958396|3.040463|6.172680|2.592567|0.074316|0.069773|0.062226|0.060670|0.063281|0.110025|0.136119|0.128582|0.135081|0.300663|0.500000| |2.009324|2.133024|1.922776|1.960856|2.239408|2.600754|2.510621|4.263620|3.770277|6.420919|4.823172|0.124088|4.406630|5.747030|8.618511|12.740393|7.578338|17.532801|8.951410|6.934941|5.733035|6.920429|8.935088|4.215338|2.974747|2.266294|4.408127|2.043368|0.058214|0.056136|0.050187|0.048380|0.049804|0.077087|0.086254|0.102147|0.110269|0.190733|0.222102|0.500000| |1.751511|1.894647|1.764700|1.847758|2.121455|2.365923|2.196574|3.888420|3.217196|5.183166|4.258574|0.123407|4.170645|5.609925|9.400249|9.597573|5.218372|8.859491|17.529983|8.808674|5.468050|4.848336|5.498067|4.061830|2.940305|2.329034|4.557134|2.172308|0.050082|0.048262|0.044481|0.044608|0.047807|0.064677|0.083017|0.106122|0.098006|0.118720|0.153049|0.217028|0.500000| |1.661692|1.793333|1.680414|1.761541|2.012153|2.220777|2.061552|3.607143|3.036619|5.029823|3.961063|0.108664|4.388542|6.600831|13.413200|9.475939|4.628799|8.875538|17.591020|8.828343|6.732305|5.660761|6.785091|4.499623|2.810118|2.188947|4.150840|2.078101|0.046937|0.046357|0.042310|0.042649|0.045813|0.060346|0.075509|0.112399|0.106039|0.110996|0.121272|0.175073|0.302960|0.500000| |1.591817|1.670245|1.543406|1.578133|1.761227|1.961384|1.894233|3.082285|2.541230|4.327150|3.057456|0.084154|2.974842|3.731665|6.478518|6.268151|3.839205|6.791778|8.827213|17.472028|8.852755|6.828588|5.671231|6.939090|2.384819|1.839912|3.545898|1.718236|0.045971|0.044241|0.040656|0.039546|0.040920|0.056538|0.063849|0.075042|0.075637|0.098816|0.113454|0.204763|0.214648|0.173371|0.500000| |1.458605|1.542517|1.446811|1.495754|1.669243|1.825005|1.736513|2.860453|2.326012|3.926067|2.813618|0.078647|2.873995|3.657280|6.812413|5.601437|3.306154|5.501845|8.846032|17.527515|8.814877|5.507306|4.840568|6.898246|2.302836|1.790810|3.415175|1.708297|0.041663|0.040526|0.037510|0.037185|0.039153|0.050964|0.059877|0.074884|0.072637|0.083761|0.093978|0.141604|0.212110|0.214469|0.303553|0.500000| |1.466379|1.540916|1.439687|1.479420|1.644030|1.803247|1.730183|2.805449|2.342703|4.089111|2.787797|0.074091|3.017678|3.963798|7.895358|5.750621|3.276901|5.725688|6.872966|8.924364|17.482772|8.924687|6.873958|8.922209|2.254347|1.712971|3.196517|1.633606|0.041536|0.041382|0.037614|0.037059|0.038654|0.051007|0.057279|0.077150|0.079729|0.087212|0.086990|0.133846|0.140419|0.202084|0.174415|0.214921|0.500000| |1.690492|1.742463|1.585090|1.593281|1.762827|1.991359|1.972780|3.084969|2.634636|4.738437|3.042264|0.078452|3.019775|3.740818|6.435194|6.259325|3.948147|6.783472|5.664395|6.826747|8.851920|17.473254|8.830118|6.939616|2.338731|1.750770|3.312597|1.617804|0.048796|0.047933|0.042869|0.040677|0.041003|0.060018|0.061610|0.073528|0.081375|0.113080|0.108641|0.204191|0.127156|0.131139|0.201633|0.139932|0.174410|0.500000| |1.587563|1.638304|1.504232|1.517255|1.671800|1.865267|1.838226|2.864654|2.446302|4.456765|2.795220|0.071367|2.942118|3.673019|6.733676|5.593702|3.422222|5.497493|4.837813|5.506876|8.813232|17.528220|8.843999|6.895575|2.236436|1.661796|3.091072|1.555278|0.045223|0.045408|0.040453|0.038759|0.039279|0.055276|0.056939|0.072493|0.081505|0.098594|0.089566|0.141348|0.106709|0.126617|0.139936|0.123321|0.214930|0.303558|0.500000| |1.776269|1.884782|1.735350|1.783099|2.014868|2.265414|2.165390|3.612399|3.202602|5.720579|3.929861|0.097099|4.540798|6.660262|13.054396|9.458818|4.829099|8.877466|6.792870|5.668883|6.739856|8.831913|17.574840|4.502134|2.735298|2.042287|3.787297|1.906086|0.049993|0.050709|0.044851|0.044095|0.045936|0.064690|0.071869|0.107496|0.124159|0.132853|0.115469|0.174936|0.139593|0.199861|0.131301|0.126749|0.202323|0.173410|0.214489|0.500000| |1.988155|2.080229|1.871379|1.888235|2.126161|2.454759|2.412960|3.897687|3.557974|6.630254|4.193772|0.099841|4.384667|5.664014|9.193493|9.553328|5.710062|8.839896|5.494305|4.849978|5.470254|8.813386|17.524208|4.063028|2.805327|2.064446|3.861631|1.881093|0.056624|0.057179|0.049621|0.047387|0.048026|0.074213|0.075666|0.099599|0.123770|0.178381|0.135919|0.216110|0.123619|0.139436|0.127220|0.106731|0.140472|0.214717|0.212300|0.302790|0.500000| |1.301805|1.351438|1.267091|1.292822|1.416014|1.539205|1.494791|2.345912|1.902519|3.317391|2.187521|0.059591|2.252148|2.733347|5.133742|4.055984|2.533316|3.802005|4.523690|6.855537|8.769147|5.469771|4.046091|17.538663|1.932531|1.473801|2.765870|1.411102|0.037169|0.036508|0.033693|0.032912|0.033971|0.043969|0.048210|0.058661|0.059554|0.067985|0.070698|0.101786|0.108475|0.119509|0.171879|0.206445|0.213222|0.141019|0.140900|0.107500|0.094596|0.500000| |1.336150|1.376157|1.282216|1.298388|1.416617|1.548819|1.519745|2.346798|1.927929|3.431381|2.183883|0.058144|2.265087|2.735852|5.119370|4.054608|2.553775|3.801297|4.045004|5.469402|8.768790|6.856294|4.523750|17.538731|1.915923|1.441906|2.687411|1.372094|0.038119|0.037806|0.034500|0.033339|0.034004|0.045007|0.047546|0.058171|0.061310|0.070684|0.069885|0.101747|0.094571|0.107431|0.141019|0.140930|0.213201|0.171922|0.206360|0.119538|0.108507|0.301595|0.500000| |1.395532|1.436430|1.331737|1.346032|1.472065|1.619941|1.593639|2.465870|2.017623|3.555372|2.298776|0.061905|2.303144|2.768207|4.994330|4.293927|2.753697|4.162166|4.510942|6.792371|8.774271|6.792320|4.512275|17.522328|1.981522|1.501284|2.834130|1.416986|0.040175|0.039210|0.035957|0.034547|0.035132|0.047459|0.050237|0.058805|0.061301|0.075472|0.077979|0.119098|0.108457|0.110619|0.205709|0.168816|0.173508|0.205704|0.168728|0.110668|0.108480|0.301512|0.301514|0.500000| |3.090627|4.068294|4.817737|7.253683|9.275755|5.901249|4.356872|7.002740|4.015858|6.353857|3.433618|0.098690|3.269348|2.612005|4.215291|3.322326|2.711612|2.059035|1.921878|1.669389|1.572723|1.648002|1.889373|1.400694|26.064693|9.479638|10.896770|7.644097|0.077960|0.080925|0.080779|0.113629|0.212005|0.100181|0.146203|0.098936|0.089667|0.072120|0.071625|0.055830|0.055438|0.053859|0.045469|0.044284|0.043805|0.044883|0.043415|0.052889|0.053752|0.037576|0.037353|0.038321|0.500000| |2.296944|2.806606|3.095800|3.969964|4.758623|3.881521|3.053930|5.405460|3.348268|5.184553|3.214614|0.096777|3.220284|2.650939|4.401175|3.289381|2.560464|2.051784|1.982345|1.711561|1.595083|1.633303|1.862836|1.418061|10.042507|8.760195|10.503303|17.580976|0.060102|0.060962|0.060538|0.077046|0.115739|0.075550|0.122608|0.103604|0.084671|0.065993|0.067990|0.054769|0.057797|0.056546|0.046096|0.046098|0.044898|0.044022|0.042853|0.052819|0.051756|0.038473|0.037639|0.038488|0.232479|0.500000| |2.162850|2.604683|2.775056|3.421437|4.163906|3.658915|2.899056|5.431741|3.364442|5.044242|3.422410|0.109570|3.321216|2.807372|4.632744|3.536101|2.738446|2.207423|2.177018|1.863143|1.699500|1.716873|1.951830|1.506562|7.926502|8.971100|13.324009|17.634259|0.058008|0.056934|0.056695|0.068980|0.096156|0.073480|0.132480|0.107101|0.083297|0.068590|0.074444|0.059126|0.064989|0.061831|0.050292|0.050531|0.047629|0.046391|0.044510|0.054932|0.053471|0.041098|0.039580|0.040969|0.152334|0.299122|0.500000| 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