Version2.1 2020-12-27T07:05:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 15-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H]1c2ccsc2CCN1C(=O)CCn3c4ccc(cc4oc3=O)S(=O)(=O)N5CCCC5 C16109986 RHF 6-31G(d) (6D,7F) CC[C@@H]1c2ccsc2CCN1C(=O)CCn3c4ccc(cc4oc3=O)S(=O)(=O)N5CCCC5 C01[X(C23H27N3O5S2)] 174 C1 557 CC[C@H]1N(CCc2c1ccs2)C(=O)CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCC1 CC[C@H]1N(CCc2c1ccs2)C(=O)CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCC1 CC[C@H]1N(CCc2sccc12)C(=O)CCN3C(=O)Oc4cc(ccc34)[S](=O)(=O)N5CCCC5 InChIKey=MWNOKEUOPBZYJC-GOSISDBHSA-N InChI=1S/C23H27N3O5S2/c1-2-18-17-9-14-32-21(17)7-12-25(18)22(27)8-13-26-19-6-5-16(15-20(19)31-23(26)28)33(29,30)24-10-3-4-11-24/h5-6,9,14-15,18H,2-4,7-8,10-13H2,1H3/t18-/m1/s1 InChI=1/C23H27N3O5S2/c1-2-18-17-9-14-32-21(17)7-12-25(18)22(27)8-13-26-19-6-5-16(15-20(19)31-23(26)28)33(29,30)24-10-3-4-11-24/h5-6,9,14-15,18H,2-4,7-8,10-13H2,1H3/t18-/m1/s1 CC[C@@H]1c2ccsc2CCN1C(=O)CCn3c4ccc(cc4oc3=O)S(=O)(=O)N5CCCC5 C01[X(C23H27N3O5S2)] 174 C01 557 CC[C@H]1N(CCc2c1ccs2)C(=O)CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCC1 CC[C@H]1N(CCC2=[C]1[CH]=CS2)C(=O)CCN1C(=O)O[C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N1CCCC1 CC[C@H]1N(CCc2sccc12)C(=O)CCN3[C]4[CH][CH][C]([CH][C]4OC3=O)[S](=O)(=O)N5CCCC5 InChIKey=MWNOKEUOPBZYJC-GOSISDBHSA-N InChI=1S/C23H27N3O5S2/c1-2-18-17-9-14-32-21(17)7-12-25(18)22(27)8-13-26-19-6-5-16(15-20(19)31-23(26)28)33(29,30)24-10-3-4-11-24/h5-6,9,14-15,18H,2-4,7-8,10-13H2,1H3/t18-/m1/s1 InChI=1/C23H27N3O5S2/c1-2-18-17-9-14-32-21(17)7-12-25(18)22(27)8-13-26-19-6-5-16(15-20(19)31-23(26)28)33(29,30)24-10-3-4-11-24/h5-6,9,14-15,18H,2-4,7-8,10-13H2,1H3/t18-/m1/s1 3655.9925013701 -2219.3368304 1-A 30279.1597 129 428 557 |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|A| -92.20748 -91.97403 -20.65283 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-0.00247 0.00343 0.00246 0.99999 1 0.01378 0.00168 0.00162 0.28712 0.03494 0.03377 10.72 21.34 25.62 44.79 45.91 60.40 88.23 104.13 111.18 131.78 154.62 159.39 180.17 198.23 205.38 219.27 252.15 271.47 287.27 312.98 330.69 354.12 388.84 394.25 417.22 427.75 442.72 460.39 480.97 484.13 509.88 532.64 553.01 590.11 611.24 659.78 694.82 705.90 753.13 774.38 796.49 834.70 840.15 876.81 892.61 894.93 926.37 941.69 957.32 970.28 1019.31 1042.32 1084.88 1112.74 1119.23 1147.52 1155.10 1176.57 1201.92 1212.35 1235.95 1248.73 1267.87 1273.51 1317.18 1338.01 1339.20 1348.11 1377.68 1408.94 1411.41 1454.04 1457.97 1478.25 1480.31 1489.95 1528.69 1531.41 1548.63 1568.93 1588.01 1600.50 1658.26 1663.83 1676.63 1684.74 1700.09 1705.71 1727.20 1742.31 1761.46 1778.48 1782.05 1799.35 1806.41 1823.03 1844.31 1857.61 1901.12 1907.09 1913.26 1915.99 1935.31 1954.05 1977.83 1986.28 2005.96 2008.84 2014.46 2040.59 2069.43 2092.17 2102.00 2104.90 2120.24 2144.29 2148.80 2176.93 2179.02 2187.61 2195.09 2198.98 2206.34 2221.68 2229.90 2256.46 2269.02 2293.34 2301.58 2332.55 2347.97 2351.02 2354.10 2364.46 2367.58 2370.17 2380.99 2385.07 2396.50 2403.85 2408.46 2426.42 2592.24 2595.39 2618.11 2754.15 2935.85 4589.87 4597.49 4614.19 4620.09 4633.37 4636.06 4637.65 4652.10 4667.48 4674.98 4692.75 4701.36 4708.55 4711.67 4711.97 4726.68 4746.96 4748.43 4753.58 4768.85 4790.29 4827.06 4878.85 4887.38 4920.82 4931.55 4953.88 0.522819 0.551267 0.552211 0.458312 -2218.814011 -2218.785564 -2218.784619 -2218.878519 3.149421D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE CC[C@@H]1c2ccsc2CCN1C(=O)CCn3c4ccc(cc4oc3=O)S(=O)(=O)N5CCCC5 C16109986 RHF 6-31G(d) (6D,10F) C1 489.139215 |X|Y|Z| 37.608524 48.078143 162.951697 66.542272 27 6 7 8 16 21 3 1 2 |36.858105| |12.473364|36.858105| |7.333306|12.338586|36.858105| |5.463989|8.957073|17.588324|0.500000| |6.103810|7.565740|12.630919|0.250038|36.858105| |4.779388|5.804620|7.298972|0.189173|13.212836|36.858105| 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|1.735688|1.833979|2.002411|0.056870|1.825031|1.645317|1.538303|11.351069|1.813300|1.980770|2.326328|3.129350|2.611200|4.463262|3.170917|3.618347|6.345853|6.959506|7.871973|13.757727|36.858105| |1.806738|1.880855|2.030801|0.056831|1.840967|1.643807|1.537052|11.443821|1.841784|2.044370|2.400786|3.217399|2.693544|4.547143|3.367615|3.889651|7.369245|7.876051|6.707398|7.833341|13.600983|36.858105| |2.059002|2.145941|2.317527|0.064506|2.058829|1.809458|1.674416|12.487272|2.051328|2.306992|2.775438|3.762699|3.245541|5.418080|4.292190|5.243631|11.752183|13.724309|7.924084|6.991972|8.131514|13.989282|36.858105| |2.169075|2.212237|2.343708|0.064038|2.073606|1.808381|1.674702|12.585655|2.079878|2.374305|2.830433|3.837632|3.291576|5.431820|4.401004|5.301584|11.787608|8.514233|5.382950|4.680148|5.211508|7.781392|13.980426|73.516695| |2.544393|2.600897|2.743649|0.074368|2.360534|2.022276|1.847354|13.857263|2.346532|2.707552|3.317638|4.622240|4.132296|6.724516|5.909669|7.682167|18.933969|8.498195|5.290715|4.204043|4.231895|5.396899|8.647327|25.074511|36.858105| |2.736995|2.719208|2.788659|0.074072|2.392426|2.039090|1.863519|14.043904|2.388467|2.782058|3.339637|4.688031|4.102517|6.646714|5.575373|6.579471|11.308516|5.616270|4.032117|3.337046|3.362631|4.122124|5.703606|15.108455|16.106319|73.516695| |1.498940|1.574665|1.706769|0.048482|1.585287|1.452876|1.374042|10.115818|1.581546|1.705917|1.949112|2.605404|2.115526|3.644646|2.462060|2.709276|4.427572|4.222817|4.708191|6.961600|10.737264|6.954077|4.784063|6.531416|3.081181|4.627691|388.023441| |1.443880|1.496833|1.614473|0.045352|1.512223|1.384246|1.319055|9.807717|1.525213|1.658581|1.872774|2.469800|1.978242|3.370624|2.307516|2.486732|4.075815|3.718006|3.840198|5.010269|7.386736|6.491292|4.455533|6.450845|2.968842|4.536475|94.731348|73.516695| |1.467443|1.554707|1.701065|0.048723|1.592648|1.471044|1.394479|10.214883|1.585087|1.691069|1.927144|2.571292|2.070115|3.578295|2.361638|2.547991|3.998721|3.731138|4.438801|6.548723|7.383435|4.962824|3.883338|5.458796|2.706014|4.125889|94.740455|13.555812|73.516695| |1.408171|1.479827|1.580192|0.045043|1.461511|1.349681|1.273293|9.281638|1.445731|1.544509|1.749537|2.379412|1.938859|3.403129|2.214259|2.487066|3.990281|3.656125|3.982765|5.339824|6.972723|5.460887|4.085163|5.862207|2.809047|4.296129|83.681585|13.815584|13.820276|53.358707| |1.361658|1.417317|1.494753|0.042310|1.381295|1.275176|1.204628|8.797620|1.369065|1.467118|1.648837|2.247572|1.827348|3.210630|2.085000|2.351566|3.790379|3.342769|3.408963|4.174037|5.408827|5.080639|3.893227|5.891117|2.775355|4.309997|50.045339|11.602063|8.860401|17.705862|36.858105| |1.273532|1.329652|1.392207|0.039600|1.287963|1.199347|1.132641|8.201175|1.268653|1.345105|1.500570|2.065056|1.674219|2.979814|1.870733|2.109703|3.292834|2.815591|2.913896|3.438202|4.020973|3.738520|3.114558|4.863686|2.387792|3.784423|34.798131|7.855784|7.208270|11.181310|12.480679|36.858105| |1.327539|1.401756|1.472660|0.042284|1.354523|1.263841|1.186728|8.525085|1.322998|1.393387|1.565473|2.176035|1.779463|3.202243|1.975282|2.255787|3.476034|3.008249|3.240187|3.859268|4.230278|3.711400|3.178919|4.851508|2.440420|3.835836|34.765542|7.097287|7.709344|11.015994|7.955123|12.436797|36.858105| |1.387733|1.472722|1.569431|0.045192|1.447120|1.346266|1.264826|9.115668|1.417090|1.495754|1.693613|2.334854|1.909932|3.407686|2.139131|2.422748|3.764668|3.389280|3.843807|4.992659|5.474888|4.297651|3.537382|5.163895|2.582661|3.989006|50.195268|8.848290|11.602440|17.642933|7.786864|7.872753|12.413402|36.858105| |17.559396|8.770978|6.610812|0.138297|5.375742|4.086188|3.501422|26.208548|5.112639|5.621288|5.509511|9.232091|5.522196|8.720350|4.407816|3.588668|4.040585|2.492180|2.293809|1.976051|1.852824|1.952931|2.253707|4.289770|2.880014|5.623158|11.270047|2.725700|2.736292|2.017254|1.437381|1.334887|1.385555|1.449529|0.500000| |17.552163|8.841871|5.411307|0.123839|4.664002|4.006077|3.413826|23.646543|4.158692|4.032887|3.854166|6.383517|4.118970|7.263380|3.321726|2.921630|3.344458|2.117513|1.986603|1.737799|1.630443|1.700599|1.928394|3.628684|2.378897|4.586093|10.080441|2.430904|2.460134|1.829312|1.307650|1.230052|1.280553|1.328063|0.302523|0.500000| |17.561297|8.741045|6.606551|0.137415|6.700052|5.337940|4.600334|33.515485|6.288185|5.730180|4.807921|7.455600|4.239221|6.967298|3.401113|2.834761|3.283921|2.109823|1.998623|1.756081|1.643518|1.703928|1.919957|3.576142|2.318223|4.394570|10.190226|2.465492|2.505827|1.825672|1.295131|1.211231|1.258584|1.319147|0.300865|0.302150|0.500000| |8.870769|17.520937|8.926593|0.219188|7.051992|6.449157|4.624009|27.772659|4.998602|4.192100|4.191790|7.593618|4.734187|8.942362|3.466124|3.025282|3.370189|2.185330|2.126323|1.848957|1.691612|1.720109|1.935277|3.516285|2.282100|4.205055|10.460369|2.483395|2.598010|1.892053|1.330722|1.257258|1.327862|1.391685|0.173030|0.214105|0.210704|0.500000| |8.860451|17.621276|8.894454|0.221865|5.552013|4.531611|3.516734|23.189877|4.343018|4.142667|4.617027|9.433675|6.716218|13.899563|4.525297|3.979031|4.187544|2.610698|2.485620|2.106114|1.918174|1.972607|2.272079|4.175112|2.801397|5.222003|11.616748|2.745014|2.852584|2.104057|1.483835|1.394935|1.477103|1.544723|0.210644|0.214362|0.172769|0.304358|0.500000| |4.410943|5.668013|6.534555|0.190626|8.553920|17.734722|8.929974|37.687174|5.727711|4.072549|3.871649|6.033024|3.672244|6.577349|2.885668|2.502989|2.905448|1.972107|1.988456|1.768234|1.605240|1.595722|1.751994|3.099244|1.946467|3.478441|10.108497|2.394727|2.564427|1.811030|1.256760|1.189256|1.259397|1.337189|0.103534|0.107225|0.129999|0.191679|0.127935|0.500000| |3.336950|3.587431|4.024624|0.107235|5.678997|8.779220|17.789412|55.267793|5.422107|3.827507|3.280125|4.468125|2.728767|4.655275|2.326470|2.017366|2.444509|1.688531|1.698866|1.548364|1.430134|1.423663|1.537777|2.726823|1.676373|3.000477|9.174210|2.203746|2.335453|1.634105|1.136687|1.073611|1.124483|1.195978|0.082575|0.082943|0.105921|0.108959|0.084121|0.204164|0.500000| |6.030790|5.054244|5.791222|0.122819|6.359820|4.497877|4.267034|39.862418|8.908507|17.547767|8.820988|9.137066|4.737884|6.800935|4.201336|3.186519|3.809556|2.453569|2.296293|2.013916|1.895110|1.981250|2.245016|4.191716|2.708237|5.080720|11.627604|2.843756|2.854435|2.030595|1.430746|1.313618|1.354111|1.441438|0.193243|0.128291|0.190560|0.117324|0.117775|0.103007|0.096743|0.500000| |4.049795|3.855033|4.804531|0.111168|5.708462|4.298360|4.349214|45.275814|8.869302|17.564751|8.934687|7.619662|4.178103|6.021829|3.923480|2.984913|3.683164|2.462400|2.356676|2.095442|1.964867|2.025251|2.256468|4.109786|2.579809|4.669934|12.143936|2.976105|3.018118|2.087889|1.455021|1.329071|1.369560|1.476303|0.121113|0.092252|0.123769|0.094600|0.093291|0.097377|0.099457|0.302797|0.500000| |4.423478|4.403944|5.563616|0.129594|4.995134|3.643789|3.301404|27.547741|5.644092|8.941990|17.656402|12.449781|7.237471|8.839867|7.705251|4.790113|5.635767|3.510929|3.200685|2.692340|2.492738|2.630271|3.095661|5.743589|3.849308|6.970769|14.660578|3.554455|3.572161|2.502182|1.742293|1.570205|1.625935|1.758166|0.146138|0.100146|0.118251|0.100119|0.115000|0.088837|0.077525|0.219376|0.213311|0.500000| |3.951364|4.330307|6.285864|0.155722|6.184667|4.434274|3.978146|32.898060|6.925360|8.930481|17.518669|12.313867|6.674971|8.721117|6.109316|4.173951|4.884363|3.254739|3.185933|2.709244|2.434635|2.462835|2.806258|4.937048|3.172360|5.489721|14.535464|3.469077|3.643864|2.468865|1.688569|1.533681|1.606974|1.758687|0.117816|0.089922|0.109137|0.103071|0.109987|0.105634|0.091500|0.174495|0.222776|0.302331|0.500000| |3.964891|4.063092|4.576598|0.115769|3.696641|2.907750|2.581918|19.876736|3.706750|4.653887|6.719587|9.451505|8.841768|10.940727|17.579459|8.896736|9.520491|4.959214|4.084319|3.226540|2.983992|3.274692|4.179988|8.161771|6.343097|11.705841|16.708853|4.005032|3.954072|2.879433|2.023329|1.807716|1.878980|2.016305|0.133213|0.095558|0.098104|0.092104|0.118607|0.075226|0.062684|0.128478|0.115154|0.248948|0.157919|0.500000| |3.371491|3.709644|4.586472|0.124644|3.792349|3.023557|2.678073|20.355321|3.748445|4.482023|6.934330|9.245340|8.866159|11.143853|17.534765|8.839356|9.676557|5.848732|5.288438|3.966455|3.444373|3.575733|4.467736|7.707971|5.374578|8.518585|18.855098|4.401599|4.580493|3.162755|2.151245|1.912724|2.020799|2.230442|0.104886|0.081235|0.086226|0.087296|0.106352|0.078533|0.065108|0.112659|0.114703|0.220628|0.199645|0.303221|0.500000| |3.009327|3.449080|3.830292|0.112826|3.039544|2.588067|2.252530|16.078155|2.808561|3.048421|3.993150|6.407313|6.993461|13.304885|8.805046|17.665771|12.565309|7.097704|6.547626|4.438300|3.673777|3.744048|4.798806|7.991197|5.753586|8.735072|19.644274|4.394800|4.709953|3.482183|2.377512|2.159169|2.359905|2.553558|0.090301|0.076516|0.074279|0.083586|0.108208|0.071000|0.056182|0.080734|0.077148|0.115208|0.110010|0.173833|0.208389|0.500000| |3.372171|3.670557|3.781028|0.104651|2.971364|2.498332|2.185538|15.816956|2.784726|3.104128|3.957192|6.423249|6.850197|12.464675|8.838967|17.662272|12.571914|5.757348|4.633452|3.498452|3.165445|3.452595|4.532007|8.689694|7.199875|12.587352|17.408353|4.040618|4.067323|3.136443|2.224063|2.021668|2.150141|2.256310|0.105573|0.087075|0.080883|0.086539|0.118463|0.067969|0.054390|0.086062|0.077551|0.119511|0.101488|0.215001|0.173586|0.304287|0.500000| |2.262069|2.527319|2.875185|0.085249|2.493945|2.206899|1.988820|14.313558|2.380067|2.554644|3.205197|4.580108|4.149608|7.307049|5.042172|6.155095|8.938825|8.867123|17.748449|8.859657|5.615489|4.867925|5.621938|7.722512|4.565660|6.522671|27.722805|5.741624|6.922306|4.647716|2.941314|2.608318|2.941586|3.441641|0.066496|0.057886|0.058376|0.063936|0.074858|0.060391|0.050526|0.066122|0.067925|0.091917|0.095386|0.114386|0.157200|0.213668|0.131990|0.500000| |1.763839|1.913281|2.129032|0.062047|1.941041|1.768969|1.642870|11.913736|1.897394|2.022738|2.393585|3.268068|2.733502|4.769220|3.177171|3.565912|5.588449|5.702134|8.906596|17.763206|8.965448|5.614808|5.017884|6.586521|3.429210|5.036950|47.560782|8.268868|13.568848|7.146739|3.922071|3.361906|3.891949|5.293901|0.051456|0.045790|0.046477|0.049493|0.055519|0.048375|0.042522|0.052781|0.055417|0.068901|0.071427|0.079243|0.098022|0.108503|0.085057|0.213948|0.500000| |1.688381|1.736991|1.857550|0.051631|1.701095|1.526979|1.438397|10.751743|1.713289|1.902324|2.191974|2.916142|2.397252|4.045934|2.937387|3.303288|5.980589|5.611295|4.869964|5.589566|8.790367|17.769452|8.925097|12.205350|4.699772|6.754207|46.796779|13.036949|8.086440|7.343089|5.506314|3.878031|3.615760|4.042563|0.050690|0.044388|0.044447|0.044306|0.050370|0.041127|0.037153|0.051607|0.052677|0.066799|0.062035|0.081246|0.085609|0.087394|0.083926|0.106156|0.123573|0.500000| |1.440996|1.496693|1.571979|0.044369|1.441322|1.322646|1.244465|9.100228|1.426905|1.537587|1.737669|2.379835|1.952455|3.430478|2.253766|2.588476|4.268618|3.770038|3.692521|4.375626|5.778457|5.979772|4.568977|6.933985|3.180817|4.888491|44.402548|10.449621|7.844558|12.228263|17.506483|8.793428|6.753700|6.341080|0.042471|0.038472|0.037883|0.038840|0.043748|0.036180|0.032507|0.041827|0.042177|0.051346|0.049085|0.061006|0.063976|0.072009|0.068384|0.086886|0.108917|0.183406|0.500000| |1.310664|1.354993|1.429024|0.040234|1.330252|1.228878|1.167337|8.572230|1.327326|1.426616|1.591632|2.149021|1.729458|3.014819|1.971817|2.183497|3.507149|3.041561|3.055163|3.683820|4.793290|4.687113|3.590653|5.578602|2.613146|4.106518|46.177416|12.911130|8.286333|12.358176|17.660915|8.675896|5.693839|5.771765|0.038476|0.034959|0.034783|0.035357|0.039191|0.033531|0.030637|0.038708|0.039532|0.046851|0.045265|0.053690|0.056706|0.060642|0.057440|0.073709|0.096463|0.150082|0.300433|0.500000| |1.251530|1.301187|1.351312|0.038332|1.248094|1.162772|1.097706|7.941911|1.228441|1.302435|1.447103|1.999389|1.620431|2.893143|1.804006|2.040957|3.171766|2.649909|2.676641|3.044071|3.508208|3.422264|2.942118|4.734461|2.335599|3.747983|28.296535|6.661199|5.934260|7.917918|8.731269|17.585950|8.676317|5.638394|0.036459|0.033731|0.033009|0.034192|0.038009|0.032059|0.028918|0.035521|0.035661|0.042113|0.040802|0.048728|0.050711|0.057654|0.055043|0.066998|0.081493|0.099800|0.218297|0.194892|0.500000| |1.198692|1.249541|1.309978|0.037244|1.220916|1.142183|1.083632|7.849547|1.205812|1.274554|1.412237|1.933562|1.553355|2.757993|1.722506|1.912165|2.947867|2.497078|2.603511|3.070146|3.538933|3.259780|2.734897|4.312255|2.137191|3.419064|32.046616|7.486172|6.974031|9.510605|8.866300|17.560750|8.803032|6.762662|0.034800|0.032164|0.031811|0.032939|0.036236|0.031452|0.028621|0.034533|0.035121|0.040915|0.040212|0.046327|0.049146|0.054333|0.050845|0.065581|0.085224|0.094533|0.174300|0.219372|0.301222|0.500000| |1.395936|1.477274|1.544308|0.044397|1.407861|1.309451|1.222872|8.761585|1.368485|1.442365|1.628625|2.285608|1.888445|3.424620|2.100582|2.448762|3.783466|3.257778|3.462502|3.984090|4.274004|3.864432|3.413703|5.229288|2.647947|4.147930|31.655004|6.520015|6.923215|8.981047|6.828237|8.834562|17.551410|8.817537|0.040531|0.037479|0.036556|0.038778|0.043545|0.036317|0.032110|0.039042|0.039148|0.047046|0.046183|0.055344|0.059058|0.071457|0.065340|0.087206|0.108445|0.102634|0.189448|0.137907|0.217773|0.174020|0.500000| 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