Version2.0 2020-01-25T21:22:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN1C(=C([C@H](NC1=O)c2ccsc2)C(=O)OCC)C[NH+]3CCCN(CC3)C(=O)c4ccc(cc4)C C35664408 RHF 6-31G(d) (6D,7F) CCN1C(=C([C@H](NC1=O)c2ccsc2)C(=O)OCC)C[NH+]3CCCN(CC3)C(=O)c4ccc(cc4)C C01[X(C27H35N4O4S1)] 207 C1 614 CCOC(=O)C1=C(C[NH+]2CCCN(CC2)C(=O)c2ccc(cc2)C)N(C(=O)N[C@@H]1c1cscc1)CC CCOC(=O)C1=C(C[NH+]2CCCN(CC2)C(=O)c2ccc(cc2)C)N(C(=O)N[C@@H]1c1cscc1)CC CCOC(=O)C1=C(C[NH+]2CCCN(CC2)C(=O)c3ccc(C)cc3)N(CC)C(=O)N[C@@H]1c4cscc4 InChIKey=MUJMVFRIQPPUFR-XMMPIXPASA-O InChI=1S/C27H34N4O4S/c1-4-31-22(23(26(33)35-5-2)24(28-27(31)34)21-11-16-36-18-21)17-29-12-6-13-30(15-14-29)25(32)20-9-7-19(3)8-10-20/h7-11,16,18,24H,4-6,12-15,17H2,1-3H3,(H,28,34)/p+1/t24-/m1/s1 InChI=1/C27H34N4O4S/c1-4-31-22(23(26(33)35-5-2)24(28-27(31)34)21-11-16-36-18-21)17-29-12-6-13-30(15-14-29)25(32)20-9-7-19(3)8-10-20/h7-11,16,18,24H,4-6,12-15,17H2,1-3H3,(H,28,34)/p+1/t24-/m1/s1/fC27H35N4O4S/h28-29H/q+1 CCN1C(=C([C@H](NC1=O)c2ccsc2)C(=O)OCC)C[NH+]3CCCN(CC3)C(=O)c4ccc(cc4)C C01[X(C27H35N4O4S1)] 207 C01 614 CCOC(=O)C1=C(C[NH+]2CCCN(CC2)C(=O)c2ccc(cc2)C)N(C(=O)N[C@@H]1c1cscc1)CC CCOC(=O)C1=C(C[NH]2CCCN(CC2)C(=O)c2ccc(cc2)C)N(C(=O)N[C@@H]1c1cscc1)CC CCOC(=O)C1=C(C[NH]2CCCN(CC2)C(=O)c3ccc(C)cc3)N(CC)C(=O)N[C@@H]1c4cscc4 InChIKey=ZDXWCIWQYKCXMF-XMMPIXPASA-N InChI=1S/C27H35N4O4S/c1-4-31-22(23(26(33)35-5-2)24(28-27(31)34)21-11-16-36-18-21)17-29-12-6-13-30(15-14-29)25(32)20-9-7-19(3)8-10-20/h7-11,16,18,24,29H,4-6,12-15,17H2,1-3H3,(H,28,34)/t24-/m1/s1 InChI=1/C27H35N4O4S/c1-4-31-22(23(26(33)35-5-2)24(28-27(31)34)21-11-16-36-18-21)17-29-12-6-13-30(15-14-29)25(32)20-9-7-19(3)8-10-20/h7-11,16,18,24,29H,4-6,12-15,17H2,1-3H3,(H,28,34)/t24-/m1/s1/f/h28H 4248.9980580277 -1957.4092807 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1380.21 1384.02 1387.17 1392.97 1394.03 1430.17 1448.57 1481.32 1488.85 1496.47 1531.95 1570.94 1579.72 1582.52 1592.13 1602.17 1606.23 1610.03 1632.26 1664.62 1671.58 1688.43 1689.10 1711.71 1728.74 1736.41 1748.47 1750.52 1780.29 1792.21 1812.30 1826.91 1855.48 1864.63 1882.35 1886.85 1897.26 1905.94 1932.08 1946.10 1957.68 1977.69 1990.57 2029.34 2043.21 2050.43 2084.85 2091.17 2099.18 2102.94 2107.02 2137.25 2156.06 2178.00 2182.34 2207.37 2216.48 2223.88 2229.69 2234.62 2238.58 2244.07 2252.49 2257.87 2259.12 2264.86 2273.90 2283.58 2287.31 2299.03 2323.05 2336.84 2342.83 2346.77 2347.10 2348.58 2353.20 2359.54 2360.86 2363.56 2366.38 2370.20 2388.42 2391.15 2398.94 2411.00 2432.29 2535.59 2537.63 2612.50 2674.62 2781.24 2802.26 2862.91 4604.31 4621.79 4626.52 4638.15 4651.53 4656.10 4691.60 4700.95 4706.97 4709.86 4734.46 4736.18 4738.32 4739.22 4744.45 4745.69 4766.04 4774.38 4777.91 4792.44 4795.49 4801.20 4806.85 4824.93 4839.51 4847.16 4865.19 4866.50 4871.84 4890.17 4921.10 4953.91 4961.01 5319.03 5521.17 0.646548 0.679650 0.680594 0.576172 -1956.762733 -1956.729631 -1956.728687 -1956.833108 3.502298D-04 MUNgauss RevisionA2.0 retrievium 25-Jan-2020 DUDE CCN1C(=C([C@H](NC1=O)c2ccsc2)C(=O)OCC)C[NH+]3CCCN(CC3)C(=O)c4ccc(cc4)C C35664408 RHF 6-31G(d) (6D,10F) C1 511.237903 |X|Y|Z| 130.947960 65.853639 36.507966 68.028159 26 6 7 16 21 4 1 |36.858105| |12.515239|36.858105| |7.542618|12.876494|53.358707| |5.393758|7.539091|18.500947|36.858105| |3.982194|5.222203|10.900510|14.270409|36.858105| |3.613312|4.707631|9.397178|7.802477|12.567671|36.858105| |3.058954|3.751453|6.969249|5.842643|8.989050|17.645413|0.500000| |4.154338|5.278376|11.190618|7.146189|8.000529|13.039387|0.259062|53.358707| |5.774838|7.852499|18.546575|7.853948|6.745522|7.803558|0.161113|19.084195|36.858105| |5.904917|7.031190|11.478383|5.421447|4.742212|5.421740|0.123450|11.472292|15.958750|73.516695| |3.299966|4.380585|7.520355|5.732477|7.458319|12.546472|0.249808|10.429036|6.047909|8.440178|36.858105| |2.796765|3.507472|5.626608|4.065079|4.887993|7.370615|0.190326|8.131462|4.801612|7.434112|13.213662|36.858105| |2.564108|3.179744|4.770318|3.430784|3.916405|5.087604|0.131212|5.918713|3.861984|6.256923|8.207624|14.177901|36.858105| |2.733420|3.484820|5.000732|3.678469|4.065957|4.708599|0.115112|5.329503|3.721956|5.937632|7.443066|7.473629|11.061131|388.023441| |3.320061|4.511525|7.027845|5.452167|6.394476|7.433632|0.161366|7.353013|5.012216|7.317944|14.132185|8.249997|7.739989|78.657387|36.858105| |3.164439|3.841507|6.859138|7.630234|12.736765|7.358157|0.199525|7.031653|4.435151|6.170865|5.516634|4.053671|3.404240|25.360512|5.097562|36.858105| |3.047578|3.539505|5.997624|6.488212|7.963326|5.150640|0.140310|5.609827|3.766763|5.438268|4.139667|3.236547|2.823801|21.325602|4.014379|15.902793|73.516695| |2.693740|3.237245|5.536036|5.350698|8.229652|6.995791|0.219242|6.395465|3.861568|5.551921|5.819027|4.477207|3.736399|26.971331|5.210326|14.598155|15.336453|73.516695| |2.280139|2.642839|4.289035|3.945787|5.185093|4.596186|0.143258|4.753805|2.997442|4.500067|4.152787|3.514518|3.102345|22.514562|3.934494|8.070383|12.669222|23.526251|36.858105| |2.022757|2.332402|3.705833|3.214038|4.086687|4.060978|0.130158|4.294923|2.686865|4.129937|3.947955|3.605963|3.247549|22.712649|3.702750|5.279684|8.175725|14.248043|12.598831|36.858105| |5.334917|6.344241|10.577540|12.602728|7.554279|4.905275|0.115446|6.304177|5.131323|7.286455|4.036913|3.109604|2.758530|21.495745|4.094438|6.301978|11.912557|7.902399|3.607567|2.889387|36.858105| |5.244646|5.234674|8.434311|7.604702|5.489541|4.050774|0.100531|5.653334|4.613290|6.922245|3.283782|2.671102|2.365639|17.745307|3.196414|4.872659|9.569771|6.515466|3.115643|2.546552|12.597205|53.358707| |6.642358|6.052236|9.549101|7.212934|5.075520|4.008265|0.098147|5.977540|5.204265|8.009315|3.263329|2.687547|2.375344|17.620575|3.140852|4.232777|7.809905|5.899760|2.804869|2.358055|9.288044|25.695484|0.500000| |3.944441|4.019132|6.855668|6.256937|5.425078|4.110817|0.108158|5.705769|4.256044|6.377979|3.190980|2.642639|2.299218|16.703633|2.980357|5.224804|10.553731|7.018205|3.400589|2.740065|7.528175|17.084045|0.257972|36.858105| |3.586451|3.418896|5.515273|4.428578|3.962055|3.343218|0.090029|4.895424|3.690908|5.884184|2.678229|2.312433|2.028938|14.467131|2.484508|3.776359|7.280614|5.520369|2.768174|2.331896|4.916816|10.199716|0.202523|12.493309|36.858105| |3.382642|3.072198|4.600972|3.585042|3.161661|2.708378|0.072388|3.921913|3.040480|5.022787|2.274349|1.992074|1.788176|12.921653|2.167059|3.054684|5.967597|4.572050|2.355829|2.015336|4.194298|8.511150|0.171936|7.331984|12.462103|36.858105| 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|4.208511|3.397655|4.709207|3.306858|2.806890|2.512134|0.065394|3.807330|3.149728|5.534641|2.174626|1.931380|1.753897|12.688534|2.090524|2.554292|4.738148|3.907779|1.981135|1.744642|3.702193|6.870720|0.166962|4.668309|5.938988|7.867766|18.739551|7.601485|5.197313|36.858105| |3.781067|3.157809|4.518704|3.144525|2.742482|2.518172|0.066419|3.892738|3.165687|5.636789|2.159336|1.940948|1.748767|12.431052|2.039391|2.490316|4.554282|3.859835|1.955768|1.737089|3.349046|6.012167|0.144388|4.452387|6.086398|7.172611|11.618287|5.353947|4.225213|15.885674|73.516695| |4.348094|3.330021|4.325554|2.954659|2.501372|2.271401|0.058621|3.426965|2.888246|5.216963|2.025602|1.814759|1.673716|12.223141|1.980097|2.264833|4.160663|3.511551|1.787019|1.592391|3.288301|5.614954|0.134857|3.609841|4.121477|5.017414|10.411287|6.390467|4.407725|12.738663|14.419517|36.858105| |3.678760|2.920549|3.735830|2.617327|2.244068|2.027137|0.052553|2.981176|2.472476|4.420894|1.838465|1.652708|1.542683|11.386779|1.823866|2.076407|3.859786|3.240725|1.673102|1.493767|2.976028|4.912520|0.111256|3.147653|3.470580|4.326457|8.455708|6.117511|4.147056|7.512699|9.627064|13.714763|36.858105| |3.366456|2.685311|3.350972|2.319873|2.009712|1.843690|0.047769|2.703621|2.244458|4.073830|1.704157|1.547928|1.460874|10.815476|1.704343|1.858232|3.420441|2.939182|1.523204|1.374979|2.583662|4.049365|0.090763|2.606156|2.793237|3.294202|5.863603|4.416317|3.332423|5.016983|7.248417|7.915498|13.761743|36.858105| |3.493973|2.736695|3.358508|2.263977|1.965129|1.835906|0.047398|2.728438|2.290552|4.257684|1.710584|1.566890|1.482825|10.922333|1.706881|1.791610|3.246756|2.855648|1.470772|1.339066|2.446659|3.746194|0.085390|2.422219|2.579319|2.909108|5.012089|3.672635|2.936685|4.436040|6.812628|6.798485|7.892199|13.707703|36.858105| |4.058780|3.067785|3.771840|2.474362|2.132876|2.012993|0.051746|3.060660|2.612074|4.960226|1.859151|1.703622|1.598476|11.656027|1.833539|1.909967|3.422640|3.037741|1.547271|1.409424|2.614507|4.038307|0.094982|2.619406|2.821780|3.102346|5.361091|3.739497|3.030396|5.076671|8.057845|7.920304|6.896559|7.973779|13.672892|36.858105| |4.621087|3.421092|4.335067|2.837548|2.414212|2.254849|0.057905|3.476007|2.985960|5.617674|2.033938|1.843650|1.704932|12.358875|1.980941|2.145095|3.855146|3.368569|1.702563|1.536178|3.013703|4.876219|0.118836|3.163798|3.520169|3.911372|7.106063|4.596710|3.591465|7.703973|11.832279|13.685505|7.952426|6.893323|7.890406|13.800472|36.858105| |2.937569|2.388160|2.916554|1.972617|1.738454|1.642712|0.042561|2.420349|2.012121|3.756953|1.555695|1.440731|1.378483|10.170963|1.562626|1.595240|2.877876|2.574196|1.334655|1.226746|2.104651|3.124062|0.069829|2.044790|2.143645|2.367365|3.891677|2.897288|2.431915|3.282842|5.256643|4.418320|5.010607|7.541609|12.618924|7.554930|5.018079|36.858105| |17.517294|8.717352|8.981914|5.401632|3.929322|3.400177|0.081468|5.152121|4.916017|8.456370|3.040117|2.565044|2.349382|17.868557|3.063706|3.229946|5.720391|4.794357|2.309925|2.019358|6.084174|8.894803|0.241963|4.507569|4.081434|3.978483|6.943017|5.765917|5.740556|5.059006|7.591932|5.202066|4.379423|3.835429|3.807437|4.321383|5.118436|3.092439|0.500000| |17.616119|8.852408|9.430836|4.864262|3.763297|3.564997|0.085036|5.903382|6.163731|12.418626|3.196818|2.774552|2.511505|18.400511|3.100730|2.990458|5.075994|4.592111|2.189814|1.961761|4.573065|6.505103|0.172382|3.857832|3.683670|3.427627|5.578604|4.066556|3.984183|4.481292|7.467596|4.578908|3.681699|3.355917|3.577355|4.393401|5.189309|2.978285|0.299804|0.500000| |17.569293|8.875889|7.533278|4.284739|3.348807|3.103928|0.074142|4.728599|4.578186|8.611892|2.953315|2.564648|2.412773|18.516494|3.042467|2.753907|4.741677|4.262957|2.065915|1.856627|4.321581|5.696833|0.137966|3.263793|3.023552|2.941693|4.832074|3.854934|3.817342|3.703249|5.900916|4.058350|3.586319|3.445025|3.679647|4.200399|4.442779|3.173143|0.303617|0.301500|0.500000| |8.795582|17.603486|12.408030|7.320301|5.141751|4.394298|0.098379|6.110284|5.859376|9.132423|4.263621|3.367812|3.137848|25.783783|4.718693|3.947304|6.575408|5.875051|2.723063|2.382744|6.883081|6.986045|0.152731|3.847873|3.192097|2.925083|4.475307|3.687752|4.285442|3.123088|5.075410|3.086392|2.805547|2.598026|2.603056|2.824535|3.086187|2.299362|0.210179|0.173118|0.210140|0.500000| |8.937229|17.667289|12.562689|5.857846|4.597342|4.555357|0.101116|7.090909|7.753236|13.942264|4.542920|3.766830|3.475171|26.939258|4.702675|3.438390|5.527522|5.377400|2.483174|2.247976|4.781966|5.543942|0.127515|3.353798|2.944049|2.658873|4.016373|3.095866|3.366809|2.960219|5.003499|2.947079|2.606981|2.453582|2.552411|2.870871|3.115895|2.278384|0.173270|0.211733|0.218388|0.305368|0.500000| |3.631453|4.384028|8.133257|5.200648|5.772466|9.029615|0.223390|25.971342|9.697577|14.041504|6.713804|6.199659|4.433301|26.533573|4.740059|4.231626|6.174396|7.247117|3.161955|2.969929|3.732691|4.716440|0.102168|3.554914|3.200617|2.610705|3.517393|2.475596|2.723658|2.573339|4.753508|2.337114|2.037487|1.865316|1.898943|2.136350|2.403605|1.699273|0.091433|0.107888|0.086876|0.104598|0.125692|0.500000| |2.621568|3.177247|5.138813|3.678077|4.392772|6.647226|0.191576|8.102835|4.570123|7.279213|8.552132|17.727856|8.936986|37.769490|5.731687|3.725162|5.370624|7.346654|3.324191|3.468462|2.858828|3.455483|0.071402|2.572047|2.296548|1.966400|2.642441|1.921677|2.129586|1.903181|3.444641|1.777349|1.610665|1.506391|1.527983|1.668857|1.811789|1.404403|0.067107|0.073783|0.066613|0.083128|0.094045|0.189941|0.500000| |2.287990|2.752498|4.040472|2.885281|3.224998|4.037207|0.107906|4.938795|3.277716|5.494478|5.673093|8.778787|17.789913|55.379352|5.433353|2.882848|4.360019|5.622753|2.730089|2.918031|2.390442|2.850324|0.058587|2.047267|1.837386|1.634812|2.237753|1.665092|1.831105|1.612929|2.869993|1.547488|1.432144|1.364522|1.389786|1.494761|1.582901|1.301384|0.058412|0.062759|0.060532|0.075252|0.083692|0.105456|0.204533|0.500000| |3.567501|4.953323|7.488494|6.206374|6.839680|6.489382|0.141576|6.641167|4.804366|6.963406|8.756162|5.689298|5.438147|55.574682|17.798953|5.548791|7.965039|9.372971|4.022637|3.602901|4.808697|4.819520|0.094887|3.192376|2.600140|2.286860|3.187271|2.501442|2.976871|2.192359|3.745522|2.081169|1.930263|1.798249|1.786330|1.904597|2.059026|1.629365|0.092942|0.089592|0.090709|0.154582|0.136632|0.115353|0.122402|0.116954|0.500000| |2.216079|2.511338|4.086125|3.737924|4.745915|4.161789|0.131389|4.528456|2.866836|4.337357|3.599653|3.103241|2.725590|19.449229|3.350615|7.233242|12.820654|16.494493|17.634863|8.795562|3.516638|4.319496|0.078754|3.623983|2.971760|2.504416|3.099567|2.308070|2.770393|2.042099|3.604421|1.818778|1.700975|1.537727|1.476707|1.552868|1.719103|1.334614|0.063044|0.059610|0.055566|0.071074|0.065029|0.084156|0.083666|0.067578|0.095174|0.500000| |2.259448|2.614648|4.132540|3.822726|4.765634|4.047704|0.118664|4.287871|2.807280|4.248165|3.800857|3.196271|2.916873|22.122951|3.822136|7.256680|12.814460|16.505342|17.638363|8.801368|3.662441|4.219704|0.076631|3.278282|2.651587|2.308729|2.955432|2.272433|2.764751|1.946531|3.374175|1.770732|1.675402|1.529373|1.469676|1.533564|1.678200|1.336963|0.064058|0.059465|0.057320|0.076492|0.067851|0.078814|0.082404|0.071554|0.113129|0.301812|0.500000| |1.835789|2.081774|3.243300|2.775361|3.380260|3.308489|0.103406|3.655907|2.340575|3.657195|3.231408|3.012661|2.786602|19.675576|3.100439|4.275563|7.080749|10.194538|8.927571|17.570199|2.575157|3.145426|0.059397|2.488185|2.152563|1.889417|2.407488|1.800657|2.082900|1.629403|2.881808|1.491767|1.409980|1.301291|1.263565|1.322031|1.434680|1.162047|0.051205|0.049473|0.047166|0.059260|0.055726|0.070835|0.081211|0.071105|0.084974|0.211107|0.211688|0.500000| |2.036255|2.378718|3.730060|3.191252|4.027986|4.109669|0.127359|4.287111|2.705242|4.171004|4.303943|3.981165|3.695907|26.288832|4.171311|4.919392|7.448635|12.873098|8.856797|17.586182|2.834786|3.335912|0.063571|2.562936|2.183609|1.905737|2.474470|1.863115|2.165807|1.686758|2.973185|1.556221|1.462715|1.355288|1.326133|1.395202|1.511151|1.220403|0.055939|0.054560|0.052272|0.068049|0.064435|0.082574|0.103183|0.091686|0.110997|0.172870|0.210976|0.300822|0.500000| |2.001619|2.296319|3.688865|3.135319|4.005890|4.215767|0.142975|4.516724|2.752855|4.247724|4.004387|3.793132|3.318650|22.043416|3.567831|4.901112|7.441317|12.821501|8.851242|17.580250|2.761685|3.381003|0.064694|2.716022|2.350803|2.010431|2.555568|1.881301|2.166838|1.746578|3.124991|1.587364|1.478679|1.360196|1.330326|1.408559|1.539544|1.217760|0.055193|0.054599|0.050866|0.064046|0.061895|0.088576|0.105367|0.083529|0.093651|0.211201|0.172864|0.301042|0.300621|0.500000| |6.174873|7.286416|9.808203|8.900067|5.785179|4.204151|0.098688|5.530493|4.723906|7.040190|3.718659|2.922932|2.666611|21.331049|3.945150|4.879886|9.025731|6.636642|3.122393|2.583487|17.669922|12.455393|0.223782|5.571434|4.132234|3.786025|5.747474|5.157377|7.381327|3.629040|5.694484|3.388487|3.125031|2.754313|2.612631|2.763596|3.127155|2.252457|0.201887|0.135609|0.141898|0.250574|0.146244|0.093480|0.073976|0.064590|0.131381|0.083511|0.089530|0.064698|0.071648|0.068357|0.500000| |4.128588|4.798164|7.706264|8.845689|7.100761|4.553338|0.111780|5.503407|4.189447|6.077282|3.829371|2.973923|2.664484|20.947147|3.945634|7.277881|16.043371|8.750465|4.109712|3.158241|17.764765|12.365020|0.181718|6.966602|4.527165|3.920980|5.351977|4.551817|7.042853|3.257886|5.287724|2.898103|2.694377|2.356609|2.211018|2.321701|2.635178|1.927232|0.128169|0.101035|0.098031|0.147943|0.108032|0.092799|0.075873|0.064375|0.130325|0.111474|0.119924|0.078556|0.085226|0.081928|0.301100|0.500000| |3.366338|3.483610|5.720099|5.379280|4.998633|3.753318|0.101071|4.935188|3.585283|5.428153|2.997615|2.495486|2.197163|16.120386|2.849331|5.416713|12.258278|7.260352|3.671287|2.878412|6.767453|12.418582|0.182464|17.660125|8.712433|6.398006|7.012283|5.156470|7.294921|3.947636|6.632247|3.169178|2.878617|2.413551|2.221055|2.350018|2.766820|1.901364|0.105993|0.089863|0.079946|0.096157|0.082261|0.086838|0.067173|0.054535|0.085591|0.111448|0.100099|0.073455|0.073809|0.077978|0.142304|0.204034|0.500000| |3.917732|4.213727|7.828482|7.472044|6.979823|5.169350|0.137014|7.167297|5.041506|7.204324|3.738003|3.040132|2.574189|18.370634|3.359895|6.392481|11.844030|8.350286|3.839869|3.070179|7.319430|12.355596|0.216502|17.705726|8.905829|5.450063|6.439053|4.431092|5.618467|4.006460|7.083589|3.211309|2.785458|2.366243|2.249639|2.460556|2.936846|1.924300|0.118036|0.108220|0.089384|0.109710|0.099096|0.120208|0.082688|0.063021|0.098206|0.113310|0.099365|0.075792|0.079330|0.085810|0.146712|0.185529|0.303609|0.500000| |3.013340|2.944274|4.752956|3.860039|3.673038|3.176769|0.088465|4.564535|3.297127|5.275477|2.549265|2.233530|1.956438|13.789747|2.343312|3.658500|7.080957|5.497416|2.821414|2.385380|4.122463|7.553337|0.145891|9.074867|17.544962|8.868411|7.619761|4.460629|4.752426|4.654873|8.844459|3.426473|2.974402|2.455326|2.280921|2.471488|3.000162|1.932138|0.092442|0.086161|0.072144|0.077094|0.072188|0.084583|0.062297|0.049495|0.067382|0.086238|0.074145|0.061601|0.061155|0.067402|0.096802|0.110541|0.219203|0.214205|0.500000| |3.887660|3.629854|5.915348|4.439473|3.930944|3.464163|0.092561|5.362003|4.124027|6.713603|2.756432|2.401214|2.091344|14.712820|2.518833|3.555453|6.523286|5.295092|2.610080|2.244269|4.589503|8.955099|0.204248|8.854496|17.593754|8.951164|9.652294|5.133036|5.119031|6.493259|13.167533|4.412651|3.530303|2.860488|2.707398|3.057252|3.916578|2.234855|0.120026|0.116062|0.089664|0.090854|0.087551|0.098311|0.066850|0.052675|0.072193|0.076677|0.068779|0.057199|0.058885|0.063568|0.109708|0.112666|0.172949|0.221391|0.304231|0.500000| |3.037372|2.822123|4.183936|3.359561|3.014041|2.549242|0.068567|3.581457|2.737700|4.488178|2.167951|1.897906|1.716962|12.517894|2.090486|3.022533|6.093116|4.530745|2.383963|2.023614|4.053505|7.846996|0.146234|6.685077|8.751877|17.554159|12.485275|7.383412|6.807159|5.820392|9.226615|4.244201|3.951071|3.078280|2.677680|2.769705|3.349234|2.220630|0.098901|0.083384|0.074739|0.076608|0.068126|0.066246|0.051780|0.043660|0.061761|0.070919|0.065722|0.053168|0.052947|0.055534|0.102061|0.110372|0.187194|0.137163|0.208717|0.173749|0.500000| |3.000040|2.713896|4.025909|3.062362|2.767906|2.450491|0.066291|3.583439|2.753509|4.646964|2.078930|1.853384|1.668603|11.932406|1.970170|2.678211|5.138352|4.115984|2.143081|1.865807|3.424504|6.378422|0.133129|5.456493|8.939109|17.674066|12.540819|5.732312|4.814182|7.549670|14.110907|4.854485|4.181791|3.218680|2.860973|3.059858|3.848557|2.337661|0.095218|0.086297|0.073774|0.071280|0.066722|0.067628|0.051298|0.042715|0.057079|0.063438|0.057999|0.048881|0.048985|0.052111|0.087355|0.089610|0.136298|0.124165|0.219580|0.216223|0.303599|0.500000| |3.568678|3.125976|4.225518|3.266772|2.776085|2.345546|0.060997|3.288595|2.643427|4.421042|2.081043|1.814641|1.679644|12.612511|2.083198|2.688906|5.312486|4.041811|2.107717|1.812720|4.195868|7.570377|0.148211|4.638420|4.742639|6.526664|12.297903|17.528721|9.025480|6.014939|7.996994|5.452189|5.929226|4.378014|3.500705|3.402199|3.982831|2.820515|0.124347|0.092699|0.091058|0.087787|0.074212|0.060589|0.048573|0.042725|0.062890|0.060299|0.059664|0.047606|0.048694|0.049010|0.119209|0.110503|0.125669|0.103319|0.109561|0.116282|0.199123|0.145670|0.500000| |5.133282|4.079577|5.223730|3.806645|3.064887|2.603742|0.066005|3.754503|3.168315|5.371435|2.313447|2.001048|1.848475|13.937132|2.321906|2.806729|5.340770|4.189553|2.121610|1.837020|4.861698|8.794143|0.198377|4.707691|4.667075|5.648202|12.565708|17.675822|8.882499|7.338087|9.056893|7.502518|7.318831|5.283130|4.366339|4.418474|5.389042|3.344462|0.200570|0.129227|0.128627|0.112270|0.093764|0.068540|0.053252|0.046762|0.070271|0.059633|0.059608|0.047633|0.049925|0.049900|0.147171|0.117121|0.117334|0.109044|0.103617|0.124533|0.146062|0.128562|0.303784|0.500000| |4.539724|4.333542|5.831772|4.885280|3.859447|3.021346|0.075924|4.069238|3.316733|5.273721|2.677465|2.235228|2.064262|16.032177|2.761107|3.695591|7.471064|5.260272|2.660234|2.216033|7.828909|12.274200|0.201926|5.689109|4.561326|4.803986|7.692625|8.900073|17.641849|4.300352|6.308750|3.966222|3.882516|3.257812|2.888455|2.926394|3.341877|2.434633|0.162733|0.107979|0.111784|0.131439|0.096962|0.072214|0.058304|0.051442|0.087182|0.074168|0.076929|0.057201|0.060168|0.058770|0.246879|0.204193|0.156680|0.129093|0.104941|0.112697|0.139016|0.105798|0.210201|0.226055|0.500000| |3.582214|3.476879|5.091404|4.419346|3.767026|2.950208|0.076878|3.955472|3.071429|4.854569|2.532321|2.138742|1.947913|14.721392|2.526340|3.845858|8.251342|5.451912|2.826904|2.314651|6.435495|12.421974|0.184686|7.684214|6.078170|6.630102|8.865101|8.729401|17.671048|4.471253|6.764233|3.747417|3.608804|2.947152|2.593097|2.647165|3.087186|2.188001|0.120870|0.091586|0.087474|0.099890|0.080768|0.070806|0.056784|0.048798|0.077694|0.081961|0.080775|0.060226|0.061268|0.061745|0.161200|0.187732|0.244996|0.153204|0.140350|0.133382|0.220148|0.135405|0.223647|0.174544|0.304152|0.500000| |3.308004|2.729850|3.556432|2.564314|2.217451|1.979507|0.051651|2.865886|2.337695|4.107589|1.790713|1.605182|1.498675|11.095316|1.780654|2.091079|3.948059|3.255672|1.696962|1.506710|2.979950|4.975718|0.108447|3.229389|3.567729|4.681571|9.034863|6.866594|4.444156|6.878543|8.887703|8.880695|17.714955|8.961159|5.638238|4.964680|5.642191|4.096029|0.109936|0.090323|0.088608|0.074109|0.067380|0.054233|0.043417|0.038629|0.052588|0.048198|0.047428|0.039681|0.040809|0.041272|0.086152|0.076467|0.083889|0.077849|0.085548|0.097068|0.124064|0.124807|0.208741|0.207609|0.114311|0.110327|0.500000| |2.933165|2.415413|3.023146|2.124123|1.860076|1.704899|0.044366|2.467735|2.024615|3.648523|1.588309|1.447191|1.374322|10.219161|1.598512|1.741996|3.223067|2.770671|1.448928|1.311025|2.376587|3.661251|0.080047|2.376543|2.517031|2.965740|5.078822|3.945966|3.064821|4.087895|6.066470|5.643979|8.950001|17.716840|8.912106|5.657026|4.962843|6.985126|0.091899|0.079963|0.084014|0.066016|0.061686|0.047382|0.039061|0.035764|0.046947|0.040627|0.040619|0.034636|0.035922|0.035906|0.070506|0.061218|0.062264|0.059985|0.062382|0.070417|0.079199|0.080599|0.114063|0.126933|0.084631|0.076875|0.217450|0.500000| |3.864894|2.970234|3.630847|2.348073|2.044096|1.963752|0.050487|3.007795|2.571973|4.993679|1.831832|1.696708|1.598399|11.587440|1.803211|1.820371|3.227108|2.923172|1.486719|1.365829|2.420963|3.647755|0.085383|2.394608|2.553933|2.724240|4.518810|3.157712|2.672710|4.143162|6.944827|5.644020|4.963818|5.658770|8.903410|17.711608|8.961308|7.013255|0.108554|0.118895|0.113489|0.075295|0.079313|0.058987|0.046302|0.041723|0.051593|0.041284|0.040811|0.035560|0.037698|0.038038|0.070915|0.059845|0.059797|0.063648|0.062979|0.077478|0.067897|0.074973|0.080081|0.101242|0.072252|0.065530|0.107717|0.124186|0.500000| |4.827438|3.599759|4.665556|2.979468|2.543992|2.416070|0.062017|3.823611|3.317356|6.396548|2.158335|1.964034|1.799585|12.875065|2.071205|2.226239|3.948003|3.504982|1.756013|1.589513|3.057006|4.927414|0.122511|3.272558|3.681181|3.882214|6.682923|4.169948|3.437500|7.201065|12.846515|8.921661|5.656863|4.964754|5.625926|8.928852|17.737444|4.093761|0.141257|0.162923|0.124404|0.087492|0.092089|0.073994|0.054008|0.046376|0.059171|0.049253|0.047654|0.041040|0.043402|0.044560|0.086473|0.073609|0.078068|0.086328|0.087289|0.118963|0.090495|0.106987|0.098874|0.129975|0.087895|0.082672|0.124089|0.107735|0.216077|0.500000| |2.605755|2.159452|2.682824|1.821090|1.622990|1.545508|0.040318|2.280895|1.877364|3.515697|1.462617|1.364609|1.305012|9.552713|1.460424|1.496151|2.695320|2.429291|1.264552|1.167744|1.924673|2.862403|0.063697|1.910659|2.025922|2.233545|3.594464|2.612125|2.209381|3.054941|5.030891|3.976564|4.389159|6.101149|8.877345|6.476929|4.532329|17.544925|0.075481|0.074506|0.076883|0.057492|0.057640|0.044808|0.037158|0.034368|0.042037|0.035225|0.035077|0.030797|0.032212|0.032305|0.056493|0.049255|0.049462|0.050166|0.051250|0.058865|0.058156|0.062243|0.070990|0.081541|0.060803|0.055934|0.102309|0.160960|0.177902|0.106283|0.500000| |3.060206|2.480802|2.979086|1.988936|1.751121|1.667407|0.042999|2.464377|2.064455|3.896123|1.592831|1.479865|1.422356|10.512994|1.605521|1.594187|2.853221|2.580524|1.332328|1.229238|2.096105|3.057015|0.068590|1.990033|2.058925|2.225840|3.625639|2.716476|2.339301|3.031775|4.914168|3.956882|4.229504|5.714832|8.846538|6.959338|4.666374|17.571043|0.087201|0.086206|0.094355|0.066162|0.066663|0.048187|0.039983|0.037351|0.046402|0.036815|0.037056|0.032272|0.034121|0.033906|0.062721|0.053079|0.051270|0.052564|0.051585|0.059958|0.057898|0.060605|0.072447|0.087385|0.065647|0.058237|0.097699|0.145742|0.204553|0.110339|0.302287|0.500000| 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