Version2.1 2021-01-09T01:25:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](CCCC(C)C)NC(=O)CC[C@@H]1C(=O)N(C(=N1)O)CCC2=c3cc(ccc3=[NH+]C2)OC C63387471 RHF 6-31G(d) (6D,7F) C[C@H](CCCC(C)C)NC(=O)CC[C@@H]1C(=O)N(C(=N1)O)CCC2=c3cc(ccc3=[NH+]C2)OC C01[X(C25H37N4O4)] 204 C1 569 COc1ccc2=[NH+]CC(=c2c1)CCN1C(=N[C@@H](C1=O)CCC(=O)N[C@@H](CCCC(C)C)C)O COc1ccc2=[NH+]CC(=c2c1)CCN1C(=N[C@@H](C1=O)CCC(=O)N[C@@H](CCCC(C)C)C)O COC1=CC2=C(CCN3C(=N[C@H](CCC(=O)N[C@H](C)CCCC(C)C)C3=O)O)C[NH+]=C2C=C1 InChIKey=PCFAKWGFSQYXMY-VGOFRKELSA-O InChI=1S/C25H36N4O4/c1-16(2)6-5-7-17(3)27-23(30)11-10-22-24(31)29(25(32)28-22)13-12-18-15-26-21-9-8-19(33-4)14-20(18)21/h8-9,14,16-17,22H,5-7,10-13,15H2,1-4H3,(H,27,30)(H,28,32)/p+1/t17-,22-/m1/s1 InChI=1/C25H36N4O4/c1-16(2)6-5-7-17(3)27-23(30)11-10-22-24(31)29(25(32)28-22)13-12-18-15-26-21-9-8-19(33-4)14-20(18)21/h8-9,14,16-17,22H,5-7,10-13,15H2,1-4H3,(H,27,30)(H,28,32)/p+1/t17-,22-/m1/s1/fC25H37N4O4/h26-27,32H/q+1 C[C@H](CCCC(C)C)NC(=O)CC[C@@H]1C(=O)N(C(=N1)O)CCC2=c3cc(ccc3=[NH+]C2)OC C01[X(C25H37N4O4)] 204 C01 569 COc1ccc2=[NH+]CC(=c2c1)CCN1C(=N[C@@H](C1=O)CCC(=O)N[C@@H](CCCC(C)C)C)O CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CCN1C(=N[C@@H](C1=O)CCC(=O)N[C@@H](CCCC(C)C)C)O)C[NH]2 COC1=CC2=C(CCN3C(=N[C@H](CCC(=O)N[C@H](C)CCCC(C)C)C3=O)O)CN[C]2C=C1 InChIKey=GVPGDMFZSJMORQ-VGOFRKELSA-N InChI=1S/C25H37N4O4/c1-16(2)6-5-7-17(3)27-23(30)11-10-22-24(31)29(25(32)28-22)13-12-18-15-26-21-9-8-19(33-4)14-20(18)21/h8-9,14,16-17,22,26H,5-7,10-13,15H2,1-4H3,(H,27,30)(H,28,32)/t17-,22-/m1/s1 InChI=1/C25H37N4O4/c1-16(2)6-5-7-17(3)27-23(30)11-10-22-24(31)29(25(32)28-22)13-12-18-15-26-21-9-8-19(33-4)14-20(18)21/h8-9,14,16-17,22,26H,5-7,10-13,15H2,1-4H3,(H,27,30)(H,28,32)/t17-,22-/m1/s1/f/h27,32H 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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 7762.2174 52246.9870 56919.6342 0.99999 -0.00153 0.00341 0.00159 0.99983 -0.01822 -0.00338 0.01822 0.99983 1 0.01116 0.00166 0.00152 0.23250 0.03454 0.03171 4.01 14.74 21.39 29.60 35.63 45.64 48.21 69.31 84.73 97.15 115.57 123.88 138.46 151.64 162.24 173.18 184.86 217.73 222.38 248.12 261.25 268.42 274.97 291.58 345.66 354.32 364.92 366.96 381.80 392.46 399.77 408.77 424.94 446.56 475.98 526.23 544.89 590.37 592.57 616.51 639.89 654.54 659.99 689.41 711.21 744.51 746.02 753.65 787.39 795.54 800.92 810.02 828.91 888.09 930.70 943.93 955.98 970.80 1029.44 1060.57 1112.43 1133.33 1141.07 1144.86 1164.24 1165.67 1233.96 1251.14 1256.80 1273.31 1290.25 1320.01 1337.70 1366.78 1436.31 1444.96 1451.71 1457.78 1470.54 1486.26 1494.77 1495.25 1503.72 1511.25 1529.13 1583.41 1589.87 1594.17 1609.11 1633.61 1637.96 1641.19 1644.81 1671.63 1695.22 1708.40 1723.00 1739.03 1781.09 1789.74 1805.25 1833.80 1854.95 1860.69 1861.31 1872.31 1874.34 1875.47 1906.50 1908.16 1920.87 1941.47 1952.63 1993.65 2000.61 2004.75 2033.25 2044.35 2049.94 2060.31 2078.08 2089.59 2095.20 2099.48 2120.66 2135.13 2142.17 2149.84 2168.25 2170.30 2188.01 2189.37 2220.12 2240.44 2244.80 2250.69 2255.78 2257.62 2259.25 2267.03 2287.73 2294.52 2332.28 2343.93 2343.99 2345.09 2347.98 2348.61 2353.41 2354.68 2363.63 2364.88 2366.57 2369.76 2370.43 2374.53 2378.46 2385.64 2386.33 2414.57 2460.17 2516.39 2578.88 2664.00 2783.54 2795.53 2867.62 4556.28 4562.36 4575.30 4594.75 4604.20 4605.68 4607.02 4609.43 4613.79 4639.01 4645.81 4648.63 4652.58 4668.80 4672.46 4673.15 4678.59 4687.41 4689.43 4689.97 4694.60 4706.94 4710.66 4711.76 4727.04 4738.24 4740.44 4745.81 4761.66 4800.91 4844.13 4892.61 4913.27 4918.81 5555.70 5568.30 5827.51 0.649255 0.682256 0.683201 0.576719 -1484.693370 -1484.660368 -1484.659424 -1484.765906 3.571424D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE C[C@H](CCCC(C)C)NC(=O)CC[C@@H]1C(=O)N(C(=N1)O)CCC2=c3cc(ccc3=[NH+]C2)OC C63387471 RHF 6-31G(d) (6D,10F) C1 457.281481 |X|Y|Z| 167.557702 60.083810 32.367039 68.813705 16 6 7 13 3 |36.858105| |12.458842|36.858105| |8.918460|17.621834|0.500000| |7.510537|12.442389|0.246810|36.858105| |4.859813|7.394448|0.192133|12.445553|36.858105| |3.755828|4.847633|0.126658|7.491431|12.438551|36.858105| |2.952403|3.688231|0.100573|4.836461|7.353347|12.396657|36.858105| |2.513453|2.964507|0.079956|3.772972|4.864858|7.565707|12.435654|36.858105| |2.753512|3.417523|0.098626|4.165581|6.056787|7.458089|12.431662|7.574946|36.858105| |7.732555|13.046015|0.259029|7.778080|6.263841|4.281593|3.489208|2.811346|3.192991|53.358707| |5.831353|7.701903|0.205932|5.177314|4.708269|3.446010|2.998447|2.454208|2.862851|19.228931|36.858105| |5.497031|6.748028|0.213584|4.550683|4.197379|3.138875|2.771726|2.284560|2.748271|11.538811|15.839309|73.516695| |4.199360|4.992642|0.130564|3.962948|3.804354|2.989169|2.713017|2.273541|2.561508|10.706355|12.505699|14.190622|36.858105| |3.387033|3.815887|0.106099|3.111582|3.052506|2.488785|2.326688|1.983639|2.265648|6.930866|7.561163|12.341062|12.497654|36.858105| |2.744570|3.015816|0.082464|2.602184|2.590161|2.198308|2.099478|1.828336|2.030759|5.233409|4.899398|7.938702|7.511003|12.446983|36.858105| |2.738442|2.929642|0.078309|2.540455|2.476920|2.124688|2.009932|1.770090|1.918234|5.071554|4.548121|7.185562|6.883871|8.832239|17.541701|0.500000| |2.358062|2.535539|0.070828|2.211192|2.209074|1.909473|1.844411|1.626051|1.816155|4.155602|3.779456|6.610357|4.904242|7.556306|12.502831|0.248456|36.858105| |2.282772|2.395541|0.067332|2.074383|2.043628|1.774162|1.703357|1.511440|1.686239|3.826185|3.452955|6.257039|4.195009|6.140980|7.707048|0.187157|15.934733|73.516695| |2.107309|2.295713|0.064366|2.057024|2.103238|1.845539|1.818347|1.610625|1.800198|3.705866|3.252967|5.657301|4.091955|5.564536|8.279143|0.176306|13.867859|14.877545|53.358707| |2.194117|2.443865|0.067830|2.221838|2.310805|2.026621|2.014006|1.772969|1.973601|4.026141|3.485170|5.822790|4.561774|5.746400|8.737412|0.182995|8.583267|10.038740|18.701915|36.858105| |2.510788|2.831825|0.077346|2.544752|2.626488|2.262611|2.214680|1.927923|2.134741|4.867218|4.287657|6.816605|6.227444|7.630945|13.052608|0.253035|8.078914|9.584028|11.547166|15.226942|53.358707| |1.965161|2.193405|0.061038|2.045179|2.164800|1.938135|1.966450|1.747816|1.936656|3.525498|2.941552|4.945872|3.635416|4.212984|5.479137|0.128202|5.538647|7.488712|11.314209|14.467631|11.260479|73.516695| |1.849964|1.994063|0.056404|1.807020|1.853203|1.650150|1.639798|1.467722|1.641980|3.120804|2.676450|4.769362|3.165910|4.056765|5.144834|0.121412|7.684174|11.858488|17.974402|7.449476|7.145017|11.760056|36.858105| |1.688253|1.786694|0.050034|1.630243|1.653171|1.489809|1.475237|1.337398|1.466191|2.768059|2.324788|4.110488|2.726597|3.348668|4.242115|0.109463|5.938954|10.279289|10.506393|5.377246|5.716923|8.894454|12.318367|36.858105| |1.538767|1.614792|0.045518|1.478542|1.497203|1.358529|1.347591|1.229041|1.349913|2.453814|2.041090|3.667638|2.313817|2.784103|3.287992|0.085758|4.351117|8.142274|6.903049|3.875197|4.366153|6.656340|7.540974|12.706821|36.858105| |1.532877|1.593812|0.045166|1.449357|1.456990|1.318955|1.300863|1.186195|1.308723|2.398697|2.001261|3.652768|2.226144|2.688324|3.053574|0.079962|4.028181|8.098433|5.859353|3.323834|3.903999|5.559266|5.805692|7.458728|14.082395|36.858105| |1.651762|1.702908|0.048415|1.527591|1.519986|1.364328|1.332701|1.209723|1.341089|2.560959|2.162535|4.002665|2.387832|2.939672|3.257315|0.085425|4.384560|9.685934|5.816815|3.260950|3.961909|5.229173|5.234422|5.907102|7.453777|13.181616|36.858105| |1.568689|1.601880|0.045729|1.438887|1.425719|1.284924|1.252846|1.141689|1.265988|2.371722|1.983926|3.710802|2.136785|2.569116|2.737739|0.072526|3.468780|7.480724|4.535604|2.682562|3.344154|4.366392|3.881268|4.189394|5.154442|7.983500|14.177441|36.858105| |1.405114|1.435856|0.040987|1.305146|1.299899|1.182931|1.160602|1.064668|1.176211|2.106248|1.736024|3.231582|1.853772|2.173780|2.309046|0.061415|2.822744|5.767571|3.824792|2.338262|2.906281|3.920780|3.307747|3.614608|4.666274|6.911724|7.820766|13.047159|36.858105| |1.329552|1.367508|0.038935|1.253974|1.257802|1.151077|1.137014|1.046396|1.151931|2.010078|1.646356|3.035621|1.769767|2.058583|2.220224|0.058980|2.699593|5.336104|3.794937|2.339275|2.863006|4.011976|3.382528|3.812626|5.298567|7.661240|6.567193|7.674767|14.125031|36.858105| |1.380639|1.431292|0.040619|1.313881|1.324186|1.209859|1.198792|1.100732|1.210607|2.126675|1.749025|3.196323|1.912222|2.245709|2.488869|0.065733|3.098636|6.036545|4.514085|2.722756|3.248986|4.705207|4.256492|5.119043|8.450852|13.204743|7.593811|6.796448|8.088240|13.410193|36.858105| |1.313870|1.369032|0.038735|1.268257|1.286389|1.182793|1.179731|1.087449|1.189992|2.035563|1.660311|3.005679|1.822585|2.111058|2.363131|0.062516|2.878739|5.388197|4.343586|2.691540|3.174795|4.804033|4.128082|5.073128|8.277091|8.426698|5.272514|4.648782|5.266093|7.711077|14.510253|53.358707| |1.231049|1.280899|0.036241|1.193225|1.211924|1.120574|1.120683|1.037653|1.132047|1.892529|1.531652|2.771418|1.667960|1.905608|2.109117|0.056052|2.506865|4.651752|3.754813|2.391234|2.853745|4.316567|3.445781|4.064976|5.825169|5.911094|4.219462|3.943066|4.646875|6.807079|9.274476|26.010694|0.500000| |1.383405|1.452125|0.040914|1.346723|1.371626|1.258780|1.258490|1.157040|1.263458|2.183663|1.786455|3.199624|1.997124|2.326775|2.686230|0.070755|3.315327|6.011821|5.259149|3.223372|3.685497|5.856065|5.271642|7.197682|12.711173|8.203865|5.076606|4.105374|4.160778|5.196323|8.384297|17.915460|0.243743|36.858105| |1.623156|1.639008|0.046928|1.461151|1.434659|1.289048|1.247807|1.136224|1.261926|2.406185|2.014189|3.813325|2.132470|2.547929|2.629972|0.070192|3.234841|7.062638|4.069411|2.463218|3.154351|3.968543|3.293845|3.415966|3.874268|5.204308|7.960682|14.347349|8.227936|5.305223|4.629229|4.785610|0.086464|3.201674|73.516695| |1.827038|1.831974|0.052449|1.608447|1.563578|1.390767|1.333872|1.207516|1.344214|2.704347|2.296125|4.388775|2.428448|2.951921|2.988089|0.080036|3.678772|8.434635|4.374047|2.638600|3.453144|4.138491|3.366174|3.386539|3.570403|4.453589|6.712336|8.046402|5.223033|3.942091|3.745244|4.096408|0.074122|2.890502|23.934768|36.858105| |17.528627|8.777887|0.173688|6.813300|4.466664|3.627568|2.851536|2.479619|2.588050|9.408396|5.141352|8.132404|4.035701|3.209830|2.681433|0.075959|2.286171|3.922232|2.785669|2.142961|3.355304|3.419346|1.792475|1.653368|1.502019|1.489764|1.598260|1.514207|1.359187|1.290170|1.342727|1.745010|0.033397|1.353530|2.775685|1.752035|0.500000| |17.577026|8.817749|0.214583|5.480943|4.033396|3.175675|2.607949|2.237882|2.484066|9.601418|6.233564|11.197809|4.437660|3.693826|2.928480|0.081259|2.535035|4.427260|3.025129|2.275792|3.538158|3.577906|1.948128|1.777915|1.622257|1.628001|1.774733|1.688975|1.500194|1.408674|1.458695|1.875634|0.035750|1.446850|3.133570|2.010428|0.300525|0.500000| |17.551951|8.793425|0.213077|6.829060|4.557381|3.689257|2.889092|2.494542|2.734300|7.616211|4.530444|8.010293|3.428395|2.890153|2.394418|0.066057|2.105668|3.652224|2.592068|1.971244|3.016755|3.178702|1.697187|1.555338|1.431972|1.432150|1.540173|1.475106|1.330846|1.259548|1.300440|1.685718|0.032364|1.296345|2.721644|1.711645|0.301104|0.301275|0.500000| |6.796614|8.851386|0.174121|17.471233|8.818340|6.854019|4.540753|3.730546|3.714348|9.650923|4.727497|7.120857|3.870497|2.995775|2.568240|0.070981|2.164151|3.599364|2.741308|2.188073|3.434076|3.585189|1.763441|1.606642|1.451721|1.417282|1.488750|1.398943|1.270292|1.223496|1.284812|1.692868|0.032522|1.324498|2.518962|1.557527|0.201690|0.139832|0.166505|0.500000| |7.127315|8.938300|0.210804|17.530670|8.868413|6.932913|4.513688|3.683413|4.023203|7.695072|4.202893|6.976120|3.299199|2.709607|2.296705|0.062448|1.996110|3.371272|2.534946|1.986073|3.043213|3.274055|1.658942|1.506829|1.380138|1.360459|1.435325|1.363053|1.242391|1.192074|1.241395|1.629621|0.031395|1.263149|2.471954|1.526122|0.176450|0.143818|0.213350|0.304670|0.500000| |4.590047|6.867186|0.210769|8.895319|17.538716|8.809551|6.617688|4.430201|6.656198|7.699762|4.629416|7.821405|3.653724|3.043942|2.550075|0.066719|2.211716|3.657927|2.872875|2.295497|3.501240|3.829491|1.875206|1.659598|1.512348|1.478750|1.546441|1.455849|1.328172|1.282699|1.346293|1.775687|0.034150|1.385369|2.610157|1.598879|0.111827|0.109653|0.123159|0.173728|0.211976|0.500000| |4.456731|6.728344|0.171736|8.831054|17.520553|8.852795|6.848509|4.577946|5.557083|9.485404|5.282174|7.926466|4.432209|3.437811|2.919268|0.076970|2.433549|3.932860|3.169648|2.613442|4.116209|4.342392|2.022283|1.789470|1.602713|1.547122|1.607466|1.494072|1.357804|1.318000|1.397838|1.853267|0.035524|1.463445|2.654924|1.627690|0.116603|0.106851|0.111017|0.210943|0.173644|0.304171|0.500000| |3.693822|4.564774|0.113383|7.021286|8.891266|17.499563|8.883876|7.162040|5.481969|5.669470|3.303505|5.235386|2.941458|2.422256|2.170222|0.059082|1.873298|3.091576|2.459875|1.990886|3.043073|3.382949|1.610919|1.466928|1.333816|1.291649|1.334017|1.254508|1.155122|1.125333|1.184407|1.578675|0.030531|1.236852|2.235169|1.356681|0.103611|0.086225|0.099524|0.211591|0.177167|0.173754|0.209766|0.500000| |3.689921|4.524658|0.121187|6.815401|8.846549|17.489527|8.846088|6.870074|6.839943|5.159744|3.109746|5.184024|2.671088|2.270728|2.005856|0.053999|1.767844|2.952639|2.318838|1.845351|2.774881|3.137815|1.537880|1.395628|1.282914|1.252903|1.299465|1.232127|1.137586|1.104559|1.154485|1.533182|0.029713|1.191534|2.207648|1.338566|0.098010|0.086300|0.105350|0.168230|0.206975|0.213085|0.173661|0.304145|0.500000| |2.878657|3.629832|0.097925|4.565611|6.854258|8.910445|17.479865|8.929562|8.917861|4.945123|3.153956|5.080944|2.934579|2.495738|2.272843|0.060226|1.974935|3.204593|2.670626|2.209468|3.329114|3.856908|1.755572|1.572050|1.424614|1.365471|1.392701|1.300390|1.202595|1.181913|1.253707|1.684641|0.032597|1.329221|2.289868|1.375961|0.077884|0.071505|0.076378|0.122386|0.112641|0.166697|0.209368|0.213019|0.174272|0.500000| |2.471225|2.855973|0.077663|3.633363|4.472949|6.829606|8.768971|17.525736|6.837129|3.585865|2.304841|3.868330|2.109888|1.856465|1.704512|0.045937|1.528649|2.547003|2.051529|1.640979|2.416932|2.865818|1.381540|1.263533|1.168171|1.133308|1.159151|1.099742|1.027410|1.007587|1.054941|1.415442|0.027609|1.100798|1.953444|1.167548|0.067446|0.060975|0.069514|0.098618|0.103005|0.116582|0.111630|0.175675|0.203378|0.173619|0.500000| |2.232971|2.608564|0.071211|3.177226|4.016259|5.486586|8.760942|17.545351|6.932339|3.434100|2.257090|3.761979|2.125823|1.884357|1.756805|0.047081|1.575192|2.599181|2.145163|1.738174|2.546363|3.082578|1.445681|1.317436|1.213402|1.167814|1.184387|1.117377|1.046287|1.032472|1.087484|1.468260|0.028654|1.148548|1.969384|1.170971|0.061070|0.056135|0.061365|0.086967|0.085710|0.105382|0.109079|0.144330|0.140252|0.213367|0.301725|0.500000| |2.509557|2.917439|0.076795|3.732142|4.575333|6.917462|8.750669|17.542051|5.489662|3.814968|2.422143|3.953121|2.272836|1.965531|1.826628|0.049595|1.615173|2.666038|2.172732|1.762313|2.623044|3.083498|1.449268|1.328895|1.217514|1.172604|1.195046|1.126032|1.049355|1.031899|1.086959|1.463045|0.028484|1.145993|1.991082|1.191351|0.070183|0.061833|0.068668|0.107383|0.100122|0.110753|0.122494|0.216654|0.169600|0.213285|0.301552|0.301633|0.500000| |2.393600|2.896278|0.083308|3.397575|4.603739|5.450500|8.781790|7.004685|17.544539|3.784011|2.554537|4.375878|2.347274|2.113738|1.927465|0.050496|1.740584|2.869093|2.377062|1.918723|2.790301|3.396352|1.606256|1.435930|1.325818|1.281046|1.303741|1.230443|1.149230|1.131073|1.190346|1.600478|0.031157|1.249292|2.170401|1.291709|0.063073|0.060936|0.065818|0.086606|0.091052|0.136774|0.124325|0.123265|0.140436|0.212159|0.171988|0.211379|0.142184|0.500000| |2.723749|3.295544|0.096046|4.025086|5.442223|6.794528|8.771351|6.792614|17.521148|4.044482|2.662691|4.620048|2.353616|2.099660|1.877639|0.049519|1.694953|2.826518|2.273039|1.807196|2.647770|3.139900|1.533607|1.377793|1.277333|1.245855|1.281122|1.217146|1.133262|1.106924|1.156782|1.543780|0.030031|1.197079|2.167509|1.298648|0.070724|0.068037|0.076995|0.098751|0.113961|0.170357|0.130424|0.140561|0.204017|0.173550|0.200627|0.168299|0.139034|0.301772|0.500000| |2.948737|3.773468|0.112621|4.421563|6.648566|6.695165|8.712528|5.484419|17.564217|4.833591|3.234714|5.583976|2.845290|2.521702|2.222647|0.057608|1.982773|3.262235|2.670199|2.152067|3.175543|3.730609|1.781428|1.572902|1.444528|1.401944|1.441345|1.357559|1.255777|1.226994|1.291087|1.722004|0.033328|1.344561|2.406519|1.446708|0.075497|0.074553|0.080483|0.105698|0.115591|0.228896|0.174077|0.137663|0.166295|0.213589|0.139055|0.141758|0.122353|0.302501|0.301489|0.500000| |6.472121|9.004815|0.181588|7.258982|5.980368|4.334588|3.535105|2.890413|3.110069|26.043379|9.430020|10.879808|7.576829|4.755766|3.823898|0.105941|2.981300|4.825231|3.654180|2.970703|4.962766|4.651063|2.248820|2.015660|1.775068|1.720757|1.821703|1.679802|1.497354|1.437034|1.527084|2.001293|0.038014|1.585887|3.010299|1.891295|0.184342|0.160020|0.135356|0.214891|0.145771|0.140000|0.194645|0.123171|0.104092|0.104407|0.074281|0.071851|0.081880|0.075904|0.079615|0.093713|0.500000| |4.228193|4.683549|0.116866|3.785716|3.490055|2.823036|2.533965|2.168785|2.351459|9.662056|8.920089|10.999115|17.508671|8.820281|6.825737|0.205140|4.547369|7.105002|5.109888|4.117097|7.526893|5.906800|2.941454|2.627580|2.231348|2.148347|2.306710|2.070587|1.798298|1.715500|1.849565|2.400771|0.044915|1.930575|3.686518|2.367892|0.118754|0.124576|0.094815|0.107168|0.088421|0.090854|0.110523|0.079105|0.070576|0.075665|0.056127|0.056156|0.061090|0.060010|0.060557|0.071050|0.211868|0.500000| |3.768077|4.655670|0.121299|3.987470|4.056324|3.208413|2.973899|2.466205|2.769730|9.695817|8.901575|10.968168|17.558343|8.828152|6.889586|0.171792|4.546137|6.698833|5.556315|4.903074|9.509751|7.122912|3.151790|2.694147|2.271192|2.149950|2.256694|2.012673|1.768580|1.709487|1.859990|2.444396|0.045807|1.985389|3.525253|2.213386|0.101953|0.105582|0.087494|0.109393|0.090920|0.106341|0.138564|0.087970|0.077750|0.091956|0.062527|0.064328|0.068647|0.070865|0.069280|0.085549|0.208283|0.303739|0.500000| |3.219729|3.727624|0.108080|3.072906|3.112307|2.525837|2.397882|2.024379|2.387632|6.492506|6.978053|12.748593|8.884745|17.579298|8.867322|0.173720|6.919821|10.129221|7.670949|5.795531|9.513302|7.789172|4.241890|3.339681|2.818608|2.729259|2.966825|2.602647|2.214277|2.102070|2.291708|2.933844|0.054088|2.367762|4.568034|2.938446|0.082898|0.096471|0.077866|0.080272|0.074812|0.088624|0.097297|0.067060|0.064096|0.071438|0.052623|0.053718|0.055039|0.062074|0.061237|0.075037|0.119986|0.173567|0.210733|0.500000| |3.466766|3.714213|0.103991|2.963241|2.822207|2.317916|2.144246|1.847015|2.098537|6.435828|6.898050|12.546908|8.854684|17.593814|8.901530|0.212228|7.022695|11.849363|6.673130|4.647895|7.612185|6.314060|3.792183|3.237265|2.757335|2.736901|3.093866|2.737007|2.277409|2.118026|2.279435|2.869042|0.052797|2.286161|4.940078|3.332610|0.090684|0.109271|0.082322|0.079088|0.073041|0.078671|0.085658|0.062735|0.059705|0.062855|0.048542|0.048618|0.050845|0.054276|0.054805|0.064480|0.120186|0.211817|0.173425|0.304172|0.500000| |2.000279|2.256451|0.062360|2.133419|2.285820|2.057027|2.105493|1.868884|2.055591|3.644476|2.984588|4.923861|3.691560|4.042201|5.048911|0.121406|4.673942|6.481439|8.374434|10.260446|10.871484|35.539727|4.982327|4.035045|3.161923|2.705574|2.574412|2.195424|1.987979|2.027867|2.338494|3.253694|0.060510|2.852641|3.596426|2.116434|0.054615|0.056293|0.050495|0.058729|0.053048|0.062671|0.072515|0.056290|0.051579|0.065352|0.047482|0.051649|0.051664|0.056516|0.051608|0.061692|0.076083|0.093769|0.117563|0.115861|0.093487|0.500000| |1.764787|1.919628|0.054429|1.763132|1.833242|1.645070|1.655145|1.484170|1.665556|2.984377|2.522163|4.476890|2.942646|3.621613|4.420017|0.104937|5.735693|8.766620|12.592357|7.114657|6.665830|13.569282|17.648354|8.736753|6.426732|4.914531|4.268807|3.356555|2.995617|3.141928|3.930081|5.463440|0.095250|5.210201|5.115894|2.888583|0.047474|0.051111|0.045204|0.047734|0.045005|0.051647|0.055705|0.044499|0.042509|0.049428|0.038696|0.040877|0.040599|0.045623|0.043039|0.050174|0.059907|0.075386|0.083477|0.107542|0.092223|0.154626|0.500000| |1.872165|2.010103|0.057494|1.805281|1.844736|1.634762|1.618414|1.444646|1.635236|3.113094|2.696271|4.931881|3.102623|4.047686|4.757717|0.111602|7.192580|12.624543|12.669043|5.837824|6.190487|9.109192|17.621866|8.782480|7.259320|6.491070|6.270483|4.552871|3.754689|3.739818|4.622514|5.759918|0.097556|5.007105|6.794295|3.896386|0.049944|0.055188|0.047896|0.048534|0.046274|0.052344|0.055451|0.044064|0.042567|0.047768|0.037964|0.039452|0.039439|0.044314|0.042653|0.049507|0.061436|0.079293|0.084031|0.121028|0.108582|0.114302|0.302212|0.500000| |1.760689|1.845191|0.051368|1.669965|1.673491|1.502010|1.473047|1.335076|1.454964|2.873665|2.424800|4.271574|2.874730|3.566693|4.629428|0.124088|6.723786|12.440528|10.168843|5.171832|5.842415|7.978014|8.862912|17.598651|9.065095|6.882328|6.254867|4.366848|3.613082|3.658144|4.674709|5.981674|0.099979|5.604948|6.458534|3.718886|0.048096|0.051856|0.044847|0.045897|0.042834|0.046454|0.050242|0.041245|0.039116|0.043502|0.035091|0.036344|0.036978|0.039354|0.038071|0.043299|0.058245|0.078317|0.077472|0.095569|0.097923|0.103759|0.174637|0.202035|0.500000| |1.617669|1.716361|0.047764|1.584092|1.613971|1.466470|1.460294|1.330996|1.444049|2.659583|2.200704|3.836895|2.590996|3.077830|3.924910|0.103508|5.008729|8.233274|9.005744|5.295649|5.598339|9.454792|8.778703|17.578948|8.908360|5.602567|4.494439|3.439876|3.097929|3.330949|4.370727|6.340430|0.107742|6.921785|5.126957|2.855743|0.044282|0.046926|0.041437|0.043623|0.040636|0.044751|0.048685|0.040287|0.038060|0.043413|0.034827|0.036544|0.036860|0.039454|0.037590|0.042807|0.054355|0.069927|0.072444|0.084635|0.081245|0.119717|0.219239|0.173902|0.302636|0.500000| |1.811622|1.869191|0.053037|1.659150|1.643169|1.461965|1.419851|1.281442|1.423072|2.845084|2.439611|4.514876|2.735810|3.476580|3.908590|0.101950|5.594721|13.750682|6.921663|3.718812|4.556784|5.720537|5.882659|6.314775|6.619634|8.728485|17.763982|8.958476|5.550721|4.795027|5.485242|5.835969|0.098053|4.443445|12.386681|7.299974|0.048659|0.054426|0.046539|0.044920|0.043058|0.046342|0.048475|0.039733|0.038549|0.041305|0.034038|0.034719|0.035206|0.038245|0.037671|0.042626|0.056108|0.073388|0.070856|0.096203|0.103280|0.077787|0.125780|0.197669|0.202763|0.130092|0.500000| |1.355595|1.377142|0.039375|1.253226|1.244489|1.135444|1.112217|1.022905|1.129265|2.002448|1.640829|3.067324|1.730693|2.004905|2.094479|0.055985|2.500091|5.072739|3.350059|2.090332|2.634838|3.511830|2.815642|3.010488|3.694093|4.976034|5.660432|8.836098|17.730807|9.052884|5.691542|5.704262|0.108165|3.398639|13.866197|4.938791|0.036391|0.040229|0.035849|0.033848|0.033302|0.035377|0.035915|0.030782|0.030458|0.031879|0.027512|0.027908|0.027986|0.030634|0.030347|0.033430|0.039467|0.046741|0.045774|0.056711|0.058646|0.050000|0.071793|0.087872|0.084193|0.073308|0.123848|0.500000| |1.239424|1.273358|0.036249|1.174805|1.180299|1.086363|1.076026|0.994654|1.091765|1.859985|1.510747|2.781237|1.612769|1.849409|1.979962|0.052800|2.352308|4.568320|3.319582|2.095021|2.580555|3.638916|2.906369|3.230720|4.293986|5.494069|4.794155|5.504532|8.976655|17.753564|8.729542|9.213547|0.192073|4.535934|7.632756|3.309021|0.033445|0.036336|0.032758|0.031860|0.031130|0.033443|0.034255|0.029509|0.029026|0.031011|0.026650|0.027318|0.027239|0.029857|0.029202|0.032203|0.036992|0.043492|0.043475|0.052502|0.052636|0.051596|0.076822|0.087593|0.085726|0.081048|0.104873|0.215409|0.500000| |1.336245|1.397966|0.039148|1.302691|1.323932|1.220919|1.220333|1.127407|1.218120|2.103020|1.706613|3.029663|1.915232|2.199284|2.560122|0.068709|3.083469|5.536806|4.833399|3.052547|3.535740|5.583860|4.540379|6.403553|8.860070|6.224083|4.295718|3.567953|3.613196|4.392905|6.334737|12.361330|0.205722|17.549380|5.107058|2.632488|0.036527|0.038709|0.034776|0.035784|0.033945|0.036945|0.039249|0.033481|0.032088|0.035837|0.029778|0.031099|0.031137|0.033480|0.032058|0.035838|0.042713|0.051966|0.053075|0.061346|0.059922|0.076614|0.124530|0.115555|0.147459|0.192276|0.107960|0.084281|0.110454|0.500000| |1.374889|1.454677|0.041096|1.356061|1.392958|1.281162|1.289961|1.185334|1.300053|2.186115|1.784463|3.193481|1.990241|2.305952|2.646198|0.068761|3.209647|5.651904|5.258346|3.310853|3.728131|6.250791|5.339813|6.406924|8.842539|6.210735|4.287603|3.561851|3.606308|4.383903|6.321052|12.354579|0.205204|17.543980|5.100641|2.630074|0.037286|0.039754|0.035832|0.036966|0.035300|0.039172|0.041379|0.034878|0.033629|0.037944|0.031263|0.032809|0.032532|0.035865|0.034121|0.038472|0.044090|0.052975|0.055545|0.066048|0.062098|0.084309|0.160839|0.138854|0.134703|0.180221|0.107865|0.084136|0.110253|0.300457|0.500000| |1.817791|1.801316|0.051694|1.579528|1.525265|1.359060|1.297998|1.177657|1.310028|2.622962|2.207305|4.252274|2.285458|2.712922|2.677211|0.072291|3.156537|6.952929|3.770539|2.344354|3.115261|3.707703|2.851122|2.844871|2.975559|3.588935|4.907471|5.912940|4.422438|3.408889|3.168084|3.557936|0.065721|2.497205|16.944055|17.685036|0.048313|0.055814|0.047639|0.042415|0.041920|0.043408|0.043761|0.036805|0.036539|0.036983|0.031767|0.031662|0.032255|0.034895|0.035347|0.039092|0.050764|0.062166|0.057691|0.074966|0.085570|0.053322|0.069548|0.089954|0.085768|0.068366|0.143666|0.123963|0.082356|0.063936|0.063901|0.500000| |1.962234|1.989270|0.057418|1.732001|1.690965|1.491082|1.430568|1.285409|1.447476|2.955623|2.554691|4.955381|2.701022|3.381613|3.360256|0.087561|4.233025|9.941193|4.946131|2.935582|3.832106|4.541820|3.778128|3.604613|3.702426|4.514851|6.733183|7.100434|4.735744|3.744255|3.688717|4.090715|0.073571|2.948706|16.414041|17.598091|0.051822|0.060175|0.050835|0.046284|0.045442|0.048289|0.049064|0.040207|0.039753|0.041065|0.034455|0.034604|0.035115|0.038569|0.038738|0.043567|0.056922|0.071861|0.067964|0.095328|0.107014|0.064139|0.089122|0.126115|0.108446|0.083280|0.220397|0.121260|0.087402|0.073594|0.075839|0.299219|0.500000| 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