Version2.1 2020-12-27T21:50:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c2c(=O)[nH]c(nc2sc1C(=O)OC(C)C)C[NH+](Cc3ccco3)C[C@@H](COCC=C)O C36207392 RHF 6-31G(d) (6D,7F) Cc1c2c(=O)[nH]c(nc2sc1C(=O)OC(C)C)C[NH+](Cc3ccco3)C[C@@H](COCC=C)O C01[X(C23H30N3O6S1)] 183 C1 559 C=CCOC[C@H](C[NH+](Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)OC(C)C)Cc1ccco1)O C=CCOC[C@H](C[NH+](Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)OC(C)C)Cc1ccco1)O CC(C)OC(=O)c1sc2N=C(C[NH+](C[C@H](O)COCC=C)Cc3occc3)NC(=O)c2c1C InChIKey=PXOIUWCZNAHIPX-INIZCTEOSA-O InChI=1S/C23H29N3O6S/c1-5-8-30-13-16(27)10-26(11-17-7-6-9-31-17)12-18-24-21(28)19-15(4)20(33-22(19)25-18)23(29)32-14(2)3/h5-7,9,14,16,27H,1,8,10-13H2,2-4H3,(H,24,25,28)/p+1/t16-/m0/s1 InChI=1/C23H29N3O6S/c1-5-8-30-13-16(27)10-26(11-17-7-6-9-31-17)12-18-24-21(28)19-15(4)20(33-22(19)25-18)23(29)32-14(2)3/h5-7,9,14,16,27H,1,8,10-13H2,2-4H3,(H,24,25,28)/p+1/t16-/m0/s1/fC23H30N3O6S/h24,26H/q+1 Cc1c2c(=O)[nH]c(nc2sc1C(=O)OC(C)C)C[NH+](Cc3ccco3)C[C@@H](COCC=C)O C01[X(C23H30N3O6S1)] 183 C01 559 C=CCOC[C@H](C[NH+](Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)OC(C)C)Cc1ccco1)O C=CCOC[C@H](C[NH](CC1=[CH][CH]=CO1)CC1=N[C]2[C]([C](=C(S2)C(=O)OC(C)C)C)C(=O)N1)O CC(C)OC(=O)C1=C(C)[C]2[C](S1)N=C(C[NH](C[C@H](O)COCC=C)Cc3occc3)NC2=O InChIKey=ZNLFHODZPFZSIS-INIZCTEOSA-N InChI=1S/C23H30N3O6S/c1-5-8-30-13-16(27)10-26(11-17-7-6-9-31-17)12-18-24-21(28)19-15(4)20(33-22(19)25-18)23(29)32-14(2)3/h5-7,9,14,16,26-27H,1,8,10-13H2,2-4H3,(H,24,25,28)/t16-/m0/s1 InChI=1/C23H30N3O6S/c1-5-8-30-13-16(27)10-26(11-17-7-6-9-31-17)12-18-24-21(28)19-15(4)20(33-22(19)25-18)23(29)32-14(2)3/h5-7,9,14,16,26-27H,1,8,10-13H2,2-4H3,(H,24,25,28)/t16-/m0/s1/f/h24H 3566.6908669646 -1898.2519176 1-A 22987.2593 126 433 559 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0.00642 0.00253 0.00248 0.13379 0.05278 0.05167 15.79 20.77 33.18 34.97 45.63 49.30 60.04 66.08 79.91 86.07 100.70 108.50 131.92 137.39 152.63 166.71 179.51 187.37 211.65 240.34 257.34 274.36 308.71 311.71 343.15 345.05 355.49 373.61 395.66 403.99 424.64 442.97 500.31 512.31 537.09 552.41 557.96 579.98 632.16 643.60 656.36 669.62 693.68 717.67 728.42 743.74 761.86 784.93 792.92 865.40 888.31 900.87 941.19 945.20 953.27 992.13 1017.34 1039.44 1068.40 1111.95 1177.64 1186.32 1242.21 1261.93 1270.13 1305.20 1335.99 1354.33 1376.39 1397.15 1424.69 1435.47 1459.32 1466.30 1474.35 1474.93 1478.57 1488.64 1495.61 1499.70 1541.66 1554.46 1563.85 1588.77 1596.22 1602.34 1618.51 1633.95 1646.40 1677.17 1685.31 1686.95 1698.57 1736.38 1750.37 1789.07 1799.18 1821.35 1827.58 1840.02 1863.98 1867.78 1886.40 1896.83 1929.27 1938.44 1958.25 1974.44 2004.11 2013.15 2020.01 2038.50 2046.72 2066.74 2072.69 2088.25 2122.21 2168.87 2188.82 2197.17 2200.86 2214.89 2219.54 2232.93 2243.81 2255.43 2259.65 2266.48 2269.70 2292.35 2311.51 2313.91 2319.96 2337.16 2342.69 2344.12 2346.57 2347.91 2351.52 2360.28 2361.14 2378.73 2380.95 2388.33 2410.49 2423.96 2439.27 2532.80 2608.66 2637.67 2713.49 2857.47 2891.15 4573.58 4591.64 4603.35 4623.96 4632.46 4641.21 4656.10 4662.55 4709.19 4717.02 4720.71 4725.18 4730.06 4734.30 4734.40 4753.04 4771.31 4799.79 4823.94 4833.36 4839.94 4844.75 4875.36 4923.57 4952.55 4978.21 5023.64 5210.95 5501.82 5837.33 0.559924 0.591945 0.592889 0.490010 -1897.691994 -1897.659973 -1897.659029 -1897.761908 3.450579D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE Cc1c2c(=O)[nH]c(nc2sc1C(=O)OC(C)C)C[NH+](Cc3ccco3)C[C@@H](COCC=C)O C36207392 RHF 6-31G(d) (6D,10F) C1 476.185533 |X|Y|Z| 63.161166 60.718907 123.737630 77.999525 17 6 7 8 16 12 3 1 1 |36.858105| |12.651498|36.858105| |7.370537|13.184917|36.858105| |6.049683|7.307617|13.093539|36.858105| |6.218780|6.136090|7.966748|16.019601|73.516695| |4.204624|5.053648|8.036273|13.495600|15.076123|53.358707| |3.692442|4.140263|5.826505|9.342822|14.061397|25.932746|0.500000| |3.638424|4.597428|7.010531|7.809758|9.699243|19.264373|0.258005|36.858105| |3.807070|5.188507|7.815224|6.647751|8.366914|11.188331|0.164824|14.964489|53.358707| |5.060273|8.109955|13.952360|7.855697|9.513300|9.862320|0.145821|8.503884|18.849347|36.858105| |4.667484|7.309755|7.429869|4.833094|6.834776|5.979688|0.099172|4.960649|9.598566|11.146320|388.023441| |7.424578|14.050105|8.284606|5.136682|7.709245|5.601846|0.095157|4.106723|6.801586|7.750299|77.270718|36.858105| |5.974447|7.451973|5.079113|3.727869|5.989182|4.248721|0.075378|3.117598|4.968415|4.884702|48.626769|12.829135|36.858105| |6.257021|6.350843|4.341495|3.403353|5.723049|3.840061|0.069621|2.740464|4.194486|3.952302|34.609381|8.035316|16.027169|73.516695| |4.265394|5.269796|4.178187|3.176408|5.057000|3.813937|0.068125|2.905291|4.723248|4.405260|48.307843|8.252775|14.449765|15.244443|73.516695| |3.446504|3.878964|3.193699|2.579158|4.225126|3.149106|0.057540|2.381369|3.749330|3.302062|32.118441|5.180068|7.986777|12.468314|23.431058|36.858105| |2.829320|3.216517|2.811484|2.316548|3.772230|2.913981|0.053521|2.249683|3.557590|3.013626|29.127506|4.136047|5.335776|8.259371|14.330981|12.555608|36.858105| |3.170069|3.456656|2.892707|2.391562|3.963557|2.934118|0.054112|2.206286|3.421468|2.957749|27.334745|4.357343|6.112375|10.445473|13.989077|12.538504|7.505813|36.858105| |2.833156|3.369212|4.506340|5.038248|7.242650|10.647344|0.204041|12.605951|10.810273|5.223537|26.565656|3.126376|2.524279|4.016695|4.294630|2.045339|1.973113|1.916850|36.858105| |2.523138|3.027574|3.834718|3.893003|5.720446|7.019303|0.131136|7.760566|9.808107|4.741377|26.603108|2.964194|2.447328|3.850168|4.300529|2.061072|2.034822|1.925581|12.772863|53.358707| |2.681908|3.307682|4.200320|4.032516|5.803176|6.973957|0.124083|7.983538|12.231069|5.555778|31.478452|3.317794|2.705539|4.184061|4.804215|2.269671|2.240457|2.119559|9.479033|25.581358|0.500000| |2.405414|2.866613|3.523041|3.506283|5.246565|5.974930|0.112365|6.000534|8.140834|4.304918|25.470516|2.848060|2.388075|3.761756|4.236754|2.045324|2.055016|1.874650|7.678334|17.088066|0.259571|36.858105| |2.200355|2.619151|3.073627|2.928008|4.454337|4.666515|0.087419|4.430956|6.617256|3.791835|24.740832|2.704867|2.332020|3.652175|4.263199|2.082500|2.146914|1.902502|5.031846|10.377925|0.205361|12.838592|36.858105| |2.247260|2.706228|3.083630|2.815280|4.283604|4.285328|0.078915|3.962054|6.335373|3.872064|27.377156|2.896258|2.531022|3.910352|4.749771|2.316384|2.443815|2.083772|4.078188|7.480384|0.165977|7.373849|14.193874|36.858105| |1.940767|2.279891|2.523351|2.330662|3.632785|3.489684|0.065661|3.096049|4.769696|3.045570|22.186059|2.447635|2.212442|3.467689|4.205461|2.114027|2.271443|1.926881|3.245435|5.737778|0.123999|5.160431|8.581554|13.261101|36.858105| |1.800719|2.084898|2.330249|2.213689|3.481300|3.377384|0.064744|2.984965|4.403501|2.756645|19.294605|2.189065|1.974049|3.134486|3.689596|1.866600|1.973522|1.727203|3.296395|5.960500|0.122106|5.349239|8.783873|8.606214|14.217766|36.858105| |1.910422|2.219638|2.547296|2.468530|3.850363|3.888752|0.074915|3.524546|5.054797|3.025207|20.146002|2.285006|2.017947|3.206081|3.702657|1.848807|1.916993|1.712832|4.122211|8.021299|0.153324|7.853541|14.090569|8.614275|8.616303|14.168031|73.516695| |2.146996|2.495758|3.021752|3.101940|4.769238|5.324087|0.105150|5.090052|6.465417|3.548249|21.269105|2.457195|2.096798|3.348699|3.716432|1.823375|1.811112|1.733521|7.627014|17.188336|0.255264|7.558112|6.122574|4.514531|3.889045|4.368419|10.506707|36.858105| |2.122167|2.464539|2.933966|2.956873|4.572806|4.889821|0.095604|4.519498|6.005049|3.437602|21.201238|2.451118|2.108728|3.365420|3.759775|1.850596|1.829332|1.791447|5.824870|10.399225|0.212800|5.059568|4.646354|3.863334|3.470468|3.765673|8.081671|12.526262|36.858105| |2.132354|2.507160|2.940792|2.856541|4.388814|4.578066|0.087277|4.262494|6.097451|3.539205|22.764240|2.556196|2.212149|3.494692|4.011736|1.971968|1.968316|1.908752|5.026257|9.373677|0.219946|4.940345|4.966935|4.315105|3.925838|4.173392|8.591882|8.915707|17.506960|0.500000| |1.833353|2.074156|2.397473|2.440677|3.894676|3.913246|0.078700|3.381381|4.448909|2.705564|17.212524|2.061010|1.817051|2.943473|3.246679|1.630522|1.617971|1.595188|4.184463|6.729824|0.132854|3.820110|3.650024|3.118570|2.967280|3.309417|6.823249|7.551201|12.514230|0.248754|36.858105| |1.804362|2.030095|2.308219|2.324714|3.738357|3.624264|0.072457|3.055871|4.099598|2.579791|16.757901|2.028288|1.806030|2.934406|3.235540|1.634436|1.614370|1.623007|3.538504|5.400026|0.112597|3.145578|3.061791|2.747384|2.639131|2.846162|5.593536|5.168763|8.232617|0.205806|13.724435|73.516695| |1.602981|1.772856|1.979702|2.002761|3.280339|3.065374|0.062025|2.509060|3.353439|2.168259|14.302547|1.769924|1.601514|2.630410|2.870901|1.471070|1.456562|1.469879|2.854220|4.238714|0.086983|2.604030|2.561866|2.331028|2.290099|2.481241|4.768765|3.906209|5.228733|0.135435|8.045527|23.943502|36.858105| |1.573100|1.727144|1.899445|1.907019|3.147494|2.854846|0.057517|2.295655|3.102297|2.058659|13.794134|1.730192|1.581853|2.610696|2.838336|1.464609|1.443092|1.483425|2.512568|3.639727|0.076289|2.265393|2.238224|2.090560|2.053565|2.170660|4.086013|3.149865|4.091491|0.111099|5.218435|14.309734|12.725661|36.858105| |1.454844|1.589580|1.723106|1.713343|2.841113|2.528099|0.050742|2.021749|2.766425|1.863306|12.741433|1.606326|1.488417|2.464758|2.690846|1.403776|1.391846|1.429367|2.177656|3.171289|0.066791|2.028671|2.041163|1.937735|1.935441|2.036812|3.752562|2.684449|3.340939|0.093864|4.064154|9.832032|7.665146|14.463565|36.858105| |2.361906|2.746988|3.341252|3.442681|5.283660|5.800588|0.113452|5.289082|6.704724|3.846876|22.689022|2.671485|2.259481|3.612841|3.953859|1.926384|1.866099|1.879331|6.556667|9.382243|0.199741|4.470433|3.894592|3.375046|2.961732|3.078596|6.422874|8.092956|13.629307|0.259139|7.926797|12.614421|4.745147|4.028349|3.231624|73.516695| |17.582047|8.935680|6.640587|6.132022|12.065745|5.791372|0.105981|3.584067|4.947819|4.628729|29.226309|5.849305|4.847061|9.002064|6.538275|3.056207|2.590974|2.771823|2.820004|3.380695|0.072039|2.408795|2.180274|2.209412|1.904724|1.775585|3.365852|2.107589|2.046561|0.056643|1.775187|3.073937|1.541997|1.502163|1.388625|4.015434|0.500000| |17.714415|8.887179|5.486245|4.533152|8.200664|4.659845|0.085012|3.082597|4.462793|4.241357|30.566734|7.007870|6.820161|14.829798|8.238455|3.848281|3.043395|3.542780|2.479226|3.081048|0.066991|2.179932|2.034497|2.103821|1.841874|1.701309|3.168995|1.954402|1.943923|0.054704|1.697463|2.988436|1.505052|1.486321|1.386105|3.798499|0.300043|0.500000| |17.582831|8.936577|6.643979|6.135284|12.078619|5.790743|0.106076|3.584901|4.948269|4.630703|29.236032|5.848076|4.845856|8.991127|6.539078|3.056374|2.540448|2.929589|2.824313|3.373637|0.072869|2.312892|2.101778|2.118057|1.842705|1.729165|3.276200|2.138460|2.139578|0.059217|1.859315|3.279048|1.641882|1.621088|1.493447|4.305920|0.304051|0.299975|0.500000| |3.538247|3.800178|3.070755|2.517310|4.193033|3.039866|0.055932|2.260322|3.494819|3.074287|28.362905|4.849083|7.595291|13.977738|16.559165|17.650449|8.870329|8.880215|1.943621|2.636480|0.058524|1.936253|1.953436|2.152605|1.964456|1.747585|3.091200|1.714288|1.724200|0.050527|1.527160|2.709678|1.378801|1.370057|1.312426|3.194837|0.088391|0.113320|0.085865|0.500000| |2.689993|3.119915|2.805194|2.311161|3.725324|2.951921|0.054092|2.317050|3.707875|3.092869|30.439448|4.009419|4.834876|7.260741|12.896255|8.837905|17.562361|6.838228|2.045619|2.913986|0.066200|2.148057|2.275219|2.617833|2.452073|2.113117|3.618007|1.913845|1.952361|0.059074|1.722277|3.068682|1.551569|1.539592|1.488271|3.520105|0.068169|0.078697|0.068108|0.173559|0.500000| |2.511827|2.766417|2.439574|2.058972|3.398168|2.602325|0.048327|1.994596|3.097073|2.575559|23.643358|3.404425|4.292622|7.099254|10.208891|8.885159|17.568731|6.810252|1.774150|2.487146|0.055354|1.847336|1.931523|2.179062|2.060325|1.808583|3.109656|1.647690|1.666552|0.049614|1.492188|2.655064|1.359959|1.352764|1.312810|3.012991|0.064526|0.075475|0.063417|0.211851|0.300837|0.500000| |2.846981|3.261485|2.878474|2.370580|3.845834|2.991736|0.054856|2.317549|3.674553|3.104389|29.909678|4.169950|5.162070|7.919875|13.016966|8.840296|17.575471|5.482685|2.030731|2.858796|0.063942|2.160843|2.266771|2.610860|2.409652|2.071180|3.569789|1.851815|1.842870|0.054935|1.623314|2.848700|1.442986|1.417013|1.362437|3.319772|0.073783|0.084193|0.070029|0.213757|0.300493|0.300981|0.500000| |2.747944|2.918822|2.493335|2.112407|3.539698|2.616862|0.048769|1.963260|3.003525|2.539333|22.627806|3.527763|4.678009|8.390683|10.079429|8.880277|6.820816|17.562660|1.731775|2.374953|0.052891|1.709512|1.743227|1.905983|1.786746|1.608737|2.819638|1.587155|1.637242|0.048344|1.474039|2.668252|1.371456|1.387247|1.345557|3.031666|0.068158|0.085149|0.071161|0.211810|0.168595|0.202375|0.139864|0.500000| |2.987730|3.346558|2.890554|2.389298|3.916477|2.975558|0.054752|2.270456|3.554447|3.034402|28.407533|4.220620|5.412933|8.663382|12.664813|8.841354|6.840182|17.556878|1.983115|2.740559|0.062163|1.941776|1.986049|2.182554|2.027483|1.814079|3.185817|1.822109|1.906588|0.056992|1.695084|3.089292|1.568665|1.590570|1.535949|3.551029|0.072549|0.089883|0.077992|0.173748|0.204061|0.168189|0.140291|0.300780|0.500000| |3.521787|3.717397|3.025701|2.508250|4.204931|3.024697|0.055877|2.235834|3.426255|2.997651|26.781390|4.566413|6.520918|12.244135|12.554764|8.826983|5.482658|17.597772|1.927862|2.595318|0.058060|1.839207|1.839235|1.985793|1.824106|1.651822|2.942586|1.715993|1.776567|0.052117|1.583204|2.870992|1.463600|1.481885|1.422182|3.355457|0.083686|0.112330|0.091282|0.214322|0.140134|0.139874|0.123221|0.301623|0.299896|0.500000| |2.676997|3.094833|4.029500|4.659470|7.005725|9.533196|0.203032|8.835091|8.233665|4.427035|23.350549|2.845810|2.335898|3.766719|3.959616|1.908222|1.847831|1.779553|17.600430|12.333358|0.184954|7.508305|4.759649|3.808306|3.074549|3.166755|7.096232|6.415288|4.717648|0.114042|3.686421|5.513834|2.589687|2.277297|1.994119|8.883405|0.075759|0.065267|0.073749|0.050913|0.052741|0.046455|0.053200|0.044994|0.050678|0.049723|0.500000| |2.693637|3.129910|4.079033|4.658460|6.960745|9.412635|0.195717|8.965207|8.497367|4.527980|23.871706|2.889159|2.367765|3.807705|4.020940|1.934518|1.855478|1.843484|17.680900|12.352002|0.209526|5.648725|4.158393|3.462794|2.884318|2.969817|6.451080|7.566377|6.502559|0.144854|4.715179|7.119657|3.182805|2.785761|2.363459|15.029676|0.073770|0.065726|0.076342|0.051029|0.053541|0.046643|0.052473|0.046390|0.053194|0.051817|0.300022|0.500000| |2.686196|3.250999|4.079008|4.021475|5.895325|6.834496|0.124432|6.908066|9.543868|5.037275|28.714821|3.201999|2.631665|4.121326|4.614331|2.196599|2.192100|1.983342|7.516001|12.380586|0.220377|17.682368|9.047870|6.866301|4.657101|4.483368|10.316299|5.588649|4.194683|0.115009|3.245030|4.941552|2.333038|2.075914|1.871104|7.077323|0.075502|0.066991|0.070670|0.058085|0.063008|0.054336|0.064684|0.049984|0.056562|0.054162|0.211577|0.147726|0.500000| |2.201753|2.552529|3.086468|3.179028|4.901805|5.408164|0.106689|5.026116|6.368209|3.580277|21.397092|2.500535|2.131500|3.411834|3.758689|1.842585|1.849540|1.699386|6.792097|12.337311|0.182154|17.620048|8.929720|5.648040|4.456152|4.927231|13.060803|7.159314|4.621616|0.119879|3.717595|5.344910|2.542786|2.189349|1.960868|7.224619|0.061913|0.055591|0.059221|0.048878|0.053333|0.046669|0.053950|0.043392|0.048647|0.046485|0.213125|0.147231|0.299925|0.500000| |2.496404|3.074731|3.481795|3.064784|4.605738|4.550473|0.081982|4.192209|7.094846|4.503826|33.297340|3.369424|2.912651|4.418450|5.516389|2.634836|2.790278|2.319548|4.012263|6.871722|0.158556|6.379201|8.820942|17.787698|8.454211|5.856569|10.435367|3.974561|3.517487|0.108453|2.832546|4.546942|2.176474|1.987057|1.845207|5.735369|0.067934|0.064961|0.064378|0.067687|0.082942|0.067922|0.084047|0.058387|0.067247|0.061076|0.103240|0.093934|0.188980|0.135751|0.500000| |1.860219|2.171204|2.348585|2.147888|3.377642|3.147244|0.059271|2.729444|4.221322|2.799616|21.175302|2.363941|2.183837|3.428754|4.220611|2.155215|2.365417|1.960290|2.790969|4.715761|0.102892|4.047752|5.848420|8.457600|17.814589|8.825151|10.443270|3.232210|2.997692|0.094266|2.625834|4.263074|2.114587|1.928068|1.841790|4.653717|0.050546|0.049575|0.048912|0.055448|0.071474|0.059925|0.069907|0.050826|0.057405|0.051032|0.073584|0.069996|0.105748|0.099433|0.193418|0.500000| |1.637931|1.870408|2.068596|1.983075|3.158723|3.004869|0.058299|2.598497|3.764139|2.398793|16.842013|1.955757|1.785511|2.862542|3.334470|1.709629|1.809188|1.596528|2.880762|5.017879|0.101556|4.278449|6.036406|5.818864|8.616860|17.837922|16.501629|3.869974|3.433176|0.104307|3.178660|4.889761|2.457312|2.143213|2.033500|4.985961|0.044894|0.043194|0.043919|0.044606|0.053723|0.046527|0.052442|0.041609|0.046569|0.042453|0.077615|0.073836|0.101414|0.115077|0.123142|0.195165|0.500000| |1.980632|2.290090|2.708262|2.730859|4.247446|4.524094|0.089168|4.196486|5.578390|3.176529|19.844941|2.289102|1.985136|3.174090|3.562061|1.765065|1.777821|1.671661|5.684229|12.326773|0.203517|7.610787|7.170787|4.997647|4.500413|5.462073|14.308911|17.681914|8.873407|0.218172|6.767837|8.341045|3.713880|2.980732|2.603255|10.295447|0.054176|0.050612|0.054342|0.046100|0.052324|0.045100|0.050726|0.042764|0.048810|0.045616|0.144339|0.149299|0.149122|0.209455|0.115474|0.101033|0.134435|0.500000| |2.073265|2.364060|2.858886|3.041251|4.770332|5.291691|0.109247|4.787873|5.705788|3.229758|19.117527|2.284635|1.957719|3.164335|3.430785|1.694279|1.672318|1.615359|7.547080|12.354595|0.183104|6.346339|4.927427|3.749047|3.290457|3.696278|8.647960|17.621379|8.783247|0.173541|6.905848|8.478835|3.783919|3.037159|2.573428|12.628188|0.057079|0.052262|0.057790|0.044627|0.048654|0.042506|0.047501|0.041253|0.046832|0.044697|0.195787|0.226229|0.138728|0.189371|0.093757|0.077607|0.093730|0.301161|0.500000| |1.711533|1.932117|2.206531|2.223004|3.561140|3.517430|0.070505|3.030953|4.062477|2.496673|16.235548|1.938991|1.727340|2.799776|3.114129|1.575864|1.581219|1.536201|3.693929|6.151387|0.121015|3.745396|3.758620|3.205887|3.163127|3.656568|7.449683|6.785978|8.816754|0.216784|17.504848|16.491939|7.147190|4.710829|3.916667|10.136082|0.046200|0.044319|0.047838|0.041013|0.046848|0.040649|0.044217|0.039631|0.045327|0.042078|0.093060|0.109976|0.087217|0.102591|0.079103|0.077558|0.100255|0.198360|0.168864|0.500000| |1.788824|1.998870|2.316659|2.414709|3.901704|3.907718|0.080546|3.293843|4.181824|2.558958|16.021812|1.957618|1.725457|2.817917|3.052487|1.536825|1.516912|1.502495|4.179518|6.297797|0.118666|3.627943|3.336054|2.825715|2.669581|2.979741|6.211471|6.947781|8.835934|0.174282|17.494480|16.543814|7.172749|4.774384|3.718208|12.537566|0.048475|0.045851|0.050649|0.040279|0.044481|0.038983|0.042369|0.038662|0.044020|0.041643|0.105566|0.135150|0.086497|0.101743|0.071870|0.065838|0.079966|0.168262|0.209020|0.299664|0.500000| |1.513653|1.674267|1.857566|1.865282|3.055688|2.841012|0.057293|2.334268|3.152999|2.043543|13.663157|1.684201|1.534472|2.519560|2.770703|1.427781|1.426692|1.422115|2.651568|4.028216|0.082458|2.547192|2.567684|2.344316|2.355602|2.589857|4.903174|3.722189|4.746234|0.128056|7.162580|16.498534|17.545806|8.901814|7.266401|7.230120|0.040563|0.039660|0.042768|0.037172|0.042297|0.037107|0.039356|0.037010|0.042154|0.039109|0.067636|0.080085|0.062986|0.069450|0.060145|0.060632|0.072590|0.102887|0.099006|0.212054|0.172748|0.500000| |1.565280|1.716453|1.922749|1.976574|3.265675|3.043357|0.062514|2.457161|3.216026|2.079203|13.534391|1.695228|1.531372|2.529379|2.723696|1.396477|1.377473|1.391822|2.834623|4.103085|0.082179|2.530947|2.439507|2.195439|2.141991|2.331892|4.539735|3.799294|4.800773|0.118076|7.340228|16.568064|17.505373|8.911958|6.010723|7.998151|0.042079|0.040706|0.044686|0.036579|0.040479|0.035785|0.038022|0.036128|0.040978|0.038653|0.072595|0.089002|0.063147|0.069904|0.057028|0.054782|0.064230|0.099330|0.107226|0.177744|0.219377|0.300642|0.500000| |1.649260|1.803912|1.985782|2.005647|3.322609|2.992063|0.060446|2.378472|3.190373|2.131884|14.161689|1.793702|1.634436|2.704480|2.910374|1.497058|1.460959|1.523862|2.573636|3.631567|0.076386|2.234891|2.172733|2.033183|1.967489|2.055460|3.894198|3.073913|3.986485|0.106490|4.783944|12.655208|8.695713|17.681808|9.153933|7.475573|0.043586|0.043170|0.047608|0.038935|0.043168|0.037991|0.039728|0.039469|0.045357|0.042575|0.064426|0.080440|0.057502|0.059788|0.054277|0.051310|0.055780|0.078932|0.083106|0.114868|0.125528|0.171978|0.206415|0.500000| |1.422806|1.544598|1.658213|1.644497|2.742885|2.397657|0.048090|1.896802|2.602964|1.778558|12.256342|1.562257|1.458473|2.426516|2.635681|1.383096|1.366778|1.420237|2.009777|2.888136|0.061112|1.861140|1.869654|1.793500|1.787159|1.858567|3.403302|2.386119|2.912981|0.082207|3.381560|7.834479|5.493518|9.112852|17.727568|5.143983|0.037611|0.037821|0.040699|0.035932|0.040560|0.035941|0.036980|0.037245|0.042441|0.039353|0.051246|0.060384|0.048214|0.049859|0.047897|0.047608|0.051396|0.064044|0.063730|0.089950|0.087303|0.143240|0.129806|0.218297|0.500000| |1.386151|1.515919|1.639770|1.625056|2.692382|2.398999|0.048102|1.927265|2.648817|1.780566|12.259998|1.539090|1.431545|2.369027|2.601873|1.362671|1.362131|1.381313|2.085464|3.081240|0.064629|2.002533|2.043556|1.943241|1.971496|2.093587|3.816632|2.624431|3.200738|0.091004|3.931868|8.969488|6.944168|9.085051|17.697619|5.312147|0.036879|0.036773|0.039288|0.035407|0.040506|0.035769|0.037148|0.036243|0.041188|0.037979|0.053438|0.062088|0.051045|0.053990|0.051001|0.052292|0.058811|0.072264|0.069609|0.110755|0.099180|0.218035|0.152875|0.173415|0.289385|0.500000| 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