Version2.2 2021-02-17T14:00:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 15-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1)OCC(=O)Nc2c(c3c(s2)C([NH2+]C(C3)(C)C)(C)C)C(=O)OC C38806246 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1)OCC(=O)Nc2c(c3c(s2)C([NH2+]C(C3)(C)C)(C)C)C(=O)OC C01[X(C23H31N2O5S1)] 180 C1 531 CCOc1ccc(cc1)OCC(=O)Nc1sc2c(c1C(=O)OC)CC([NH2+]C2(C)C)(C)C CCOc1ccc(cc1)OCC(=O)Nc1sc2c(c1C(=O)OC)CC([NH2+]C2(C)C)(C)C CCOc1ccc(OCC(=O)Nc2sc3c(CC(C)(C)[NH2+]C3(C)C)c2C(=O)OC)cc1 InChIKey=VDUAMENIAIFFND-UHFFFAOYSA-O InChI=1S/C23H30N2O5S/c1-7-29-14-8-10-15(11-9-14)30-13-17(26)24-20-18(21(27)28-6)16-12-22(2,3)25-23(4,5)19(16)31-20/h8-11,25H,7,12-13H2,1-6H3,(H,24,26)/p+1 InChI=1/C23H30N2O5S/c1-7-29-14-8-10-15(11-9-14)30-13-17(26)24-20-18(21(27)28-6)16-12-22(2,3)25-23(4,5)19(16)31-20/h8-11,25H,7,12-13H2,1-6H3,(H,24,26)/p+1/fC23H31N2O5S/h24-25H/q+1 CCOc1ccc(cc1)OCC(=O)Nc2c(c3c(s2)C([NH2+]C(C3)(C)C)(C)C)C(=O)OC C01[X(C23H31N2O5S1)] 180 C01 531 CCOc1ccc(cc1)OCC(=O)Nc1sc2c(c1C(=O)OC)CC([NH2+]C2(C)C)(C)C CCO[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N[C]1SC2=[C]([C]1C(=O)OC)CC([NH2]C2(C)C)(C)C CCO[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N[C]2SC3=C(CC(C)(C)[NH2]C3(C)C)[C]2C(=O)OC InChIKey=DBXOFCCFDJJLID-XZOQPEGZSA-N InChI=1S/C23H31N2O5S/c1-7-29-14-8-10-15(11-9-14)30-13-17(26)24-20-18(21(27)28-6)16-12-22(2,3)25-23(4,5)19(16)31-20/h8-11H,7,12-13,25H2,1-6H3,(H,24,26) InChI=1/C23H31N2O5S/c1-7-29-14-8-10-15(11-9-14)30-13-17(26)24-20-18(21(27)28-6)16-12-22(2,3)25-23(4,5)19(16)31-20/h8-11H,7,12-13,25H2,1-6H3,(H,24,26)/f/h24H 3207.9309609364 -1769.5564315 1-A 27024.8847 119 412 531 |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| -92.09518 -20.71538 -20.65747 -20.65313 -20.64494 -20.62747 -15.84175 -15.71373 -11.49308 -11.46258 -11.46014 -11.45400 -11.45073 -11.38509 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5358.7118 43255.0764 47648.9459 0.99998 0.00563 -0.00081 -0.00563 0.99998 0.00068 0.00082 -0.00068 1.00000 1 0.01616 0.00200 0.00182 0.33679 0.04172 0.03788 12.48 17.44 37.73 43.29 64.40 78.27 85.42 113.65 127.15 142.60 161.58 173.31 175.65 204.95 220.09 229.98 239.11 246.97 265.34 270.91 325.02 337.76 373.24 388.32 398.95 399.48 414.11 425.66 434.37 451.48 454.18 470.72 483.70 515.74 536.51 546.30 573.21 593.93 604.58 606.88 635.50 675.18 677.96 699.12 727.88 771.37 812.87 840.76 844.02 857.32 920.76 936.84 973.40 988.77 1009.54 1035.61 1097.61 1110.99 1126.20 1150.09 1190.42 1211.16 1261.45 1266.54 1286.24 1291.53 1319.66 1340.81 1341.47 1366.78 1377.87 1413.55 1456.44 1459.38 1480.27 1485.94 1488.63 1511.88 1528.70 1559.11 1573.79 1593.93 1616.78 1638.42 1643.40 1648.27 1651.45 1680.96 1716.60 1726.62 1780.68 1793.85 1803.98 1817.69 1841.14 1861.66 1861.76 1871.59 1871.67 1884.34 1889.56 1924.13 1948.12 1995.13 2014.75 2016.67 2034.15 2048.59 2060.25 2071.59 2087.63 2099.75 2167.52 2184.04 2224.11 2242.26 2251.21 2253.68 2258.30 2264.64 2276.87 2289.73 2292.06 2301.28 2312.96 2329.60 2334.97 2339.35 2343.53 2349.17 2353.07 2358.45 2359.31 2365.82 2366.26 2367.75 2368.41 2376.05 2385.61 2394.71 2413.65 2440.89 2489.30 2565.08 2576.40 2613.87 2635.97 2797.19 2911.29 4581.76 4603.95 4618.33 4621.22 4631.12 4632.31 4636.02 4637.12 4645.45 4659.32 4698.59 4713.10 4721.37 4727.26 4742.43 4745.76 4750.34 4759.12 4777.70 4790.87 4794.38 4822.65 4832.28 4843.98 4870.55 4876.16 4899.01 4907.51 5283.02 5376.71 5438.26 0.559948 0.590045 0.590990 0.495576 -1768.996484 -1768.966386 -1768.965442 -1769.060855 3.200168D-04 MUNgauss RevisionA2.1 retrievium 17-Feb-2021 DUDE CCOc1ccc(cc1)OCC(=O)Nc2c(c3c(s2)C([NH2+]C(C3)(C)C)(C)C)C(=O)OC C38806246 RHF 6-31G(d) (6D,10F) C1 447.195369 |X|Y|Z| 53.582104 21.349514 153.940390 56.051441 19 6 7 8 16 15 2 1 1 |36.858105| |12.575749|36.858105| |8.077411|13.546383|73.516695| |5.230071|7.981082|25.132627|36.858105| |4.084715|5.240501|14.561322|13.614806|36.858105| |3.200037|3.977003|9.421343|7.915709|13.904514|36.858105| |2.972732|3.776584|8.199810|6.837692|7.947155|13.656231|36.858105| |3.328259|4.483274|9.210583|7.908550|6.895779|7.960517|13.862739|36.858105| |4.394068|6.680379|13.990127|13.826160|7.961767|6.886161|7.924281|13.617938|36.858105| |2.450387|2.975389|6.169355|4.591854|5.289537|8.166920|13.945379|7.833272|5.163197|73.516695| |2.234158|2.694303|5.321640|3.791929|4.004369|5.285917|8.058018|6.733387|4.507361|24.647193|36.858105| |1.909855|2.230522|4.367418|2.973353|3.203802|4.088250|5.229830|4.406400|3.334834|14.444265|12.552381|36.858105| |1.826589|2.102555|4.166740|2.803462|3.122511|4.017164|4.735402|3.824278|3.017107|12.737756|7.906104|16.040058|73.516695| |1.748649|2.023227|3.861296|2.562302|2.668967|3.222922|4.000068|3.684301|2.901998|9.461552|7.887446|13.789551|15.075109|53.358707| |1.556198|1.768963|3.355988|2.177309|2.275886|2.685356|3.158725|2.921452|2.406093|7.096130|5.109667|7.824522|12.138209|19.007757|36.858105| |1.439110|1.622492|3.032231|1.935598|1.989578|2.284334|2.646625|2.531063|2.139779|5.637988|3.934327|5.127414|8.133311|10.638154|13.862942|36.858105| |1.309393|1.458075|2.726064|1.718751|1.779291|2.022630|2.275476|2.158598|1.864742|4.765960|3.143638|4.000293|6.894384|7.089757|8.137667|13.127384|36.858105| |1.307638|1.451824|2.741927|1.731200|1.820540|2.087589|2.314821|2.145337|1.853499|4.912714|3.147848|4.142481|7.665623|6.799200|7.704881|8.209386|14.192690|36.858105| |1.462240|1.640344|3.145752|2.021856|2.164663|2.557909|2.870662|2.570104|2.165385|6.416600|4.139155|6.164576|12.498113|9.559086|11.006384|7.368005|7.375808|10.915940|388.023441| |1.202651|1.321099|2.494081|1.556959|1.643623|1.862264|2.015990|1.867010|1.642985|4.186153|2.581451|3.238396|6.169296|4.937333|4.829971|5.029080|7.446482|12.626652|48.142328|36.858105| |1.120344|1.224885|2.289900|1.417181|1.478355|1.650828|1.785892|1.684753|1.499293|3.630823|2.245794|2.706968|4.974413|4.187163|3.944213|4.493135|6.810511|7.804434|33.041318|12.428187|53.358707| |1.107240|1.209358|2.256964|1.394374|1.451543|1.616270|1.747368|1.653744|1.475340|3.536849|2.185930|2.611667|4.774387|4.032151|3.741726|4.273694|6.191747|6.708061|30.502499|9.225080|25.710782|0.500000| |1.068363|1.162102|2.171937|1.337150|1.396827|1.551150|1.661764|1.567152|1.405595|3.349095|2.042401|2.424334|4.491423|3.661640|3.327530|3.667963|5.074387|5.800803|27.974573|9.161346|25.691834|0.330137|0.500000| |1.119058|1.225753|2.274721|1.406215|1.451380|1.612220|1.760701|1.685245|1.500699|3.553644|2.232621|2.647941|4.709451|4.219025|3.952923|4.896648|7.533569|6.650857|29.560761|7.145391|16.938171|0.257788|0.253665|36.858105| |1.200265|1.325291|2.454551|1.528072|1.567800|1.750717|1.945197|1.874885|1.651181|3.957536|2.556185|3.061733|5.274943|5.147353|5.029906|7.230539|12.619172|7.632843|33.553253|6.218953|10.539299|0.200112|0.158494|12.448578|36.858105| |1.036948|1.128641|2.081732|1.275876|1.309409|1.437943|1.558675|1.505626|1.357225|3.093602|1.922733|2.214286|3.920581|3.457850|3.076417|3.704556|4.944637|4.445683|22.483320|4.883554|10.634005|0.210287|0.203059|12.452610|7.543934|36.858105| |1.115724|1.220630|2.265995|1.399069|1.444982|1.602721|1.744777|1.669040|1.489831|3.510710|2.192030|2.580745|4.603708|4.052304|3.699467|4.381184|5.990587|5.621559|27.745396|5.912612|10.327101|0.157959|0.196292|12.465045|7.502113|7.595373|36.858105| |1.187862|1.300065|2.462788|1.533249|1.628370|1.842318|1.970601|1.813226|1.604523|4.072081|2.461039|3.046891|5.925817|4.465119|4.129202|4.092981|5.303857|7.549667|40.929471|12.397994|10.622206|0.222705|0.189384|4.954799|4.612568|3.984974|4.091254|36.858105| |1.181048|1.291801|2.447272|1.522684|1.617724|1.829300|1.954148|1.797699|1.592139|4.034882|2.434037|3.008876|5.857217|4.402474|4.062282|4.024280|5.235657|7.476834|40.400363|12.420323|10.368007|0.160779|0.211299|5.529872|4.589825|4.076876|5.704532|7.601821|36.858105| |1.461071|1.652964|3.044961|1.935740|1.947218|2.200348|2.578308|2.558261|2.175822|5.317925|3.768780|4.425801|6.699225|8.867775|7.706007|12.936011|7.261594|5.096724|33.920947|3.702970|4.856185|0.096733|0.083996|4.071618|5.894934|3.348024|3.717039|3.173551|3.115419|36.858105| |1.586793|1.815902|3.329333|2.134146|2.118168|2.393997|2.874989|2.922799|2.450583|5.885998|4.341748|4.783054|6.848677|9.608225|6.708257|8.081669|5.139651|4.076387|29.793468|3.100457|4.003313|0.080037|0.071152|3.252345|4.302403|2.767848|3.068577|2.746342|2.706525|15.889735|73.516695| |1.341039|1.501088|2.742372|1.718336|1.720390|1.911972|2.194087|2.194088|1.912361|4.409301|2.995019|3.397660|5.371425|6.134677|5.280101|8.130821|6.574613|4.526111|27.602054|3.519362|4.961213|0.100274|0.086004|4.425577|6.722244|3.798154|3.915116|3.015630|2.945858|14.458961|15.355679|73.516695| |1.332321|1.489028|2.686310|1.669860|1.647330|1.803774|2.066805|2.114844|1.869678|4.047125|2.720413|2.926489|4.605621|5.028556|3.961579|5.196484|4.404731|3.380311|21.682250|2.789780|3.958666|0.080805|0.071040|3.452488|4.633760|3.172996|3.162673|2.472424|2.419196|8.133195|12.918739|23.717395|36.858105| |17.580124|8.864750|12.941275|4.877579|4.007579|3.137892|2.864779|3.129854|4.016440|4.232642|2.157284|1.860099|3.185844|2.312547|1.518611|1.402912|1.281854|1.284699|10.218311|1.185558|1.501477|0.030195|0.029296|1.101186|1.175440|1.019546|1.103330|1.168507|1.171770|1.417141|2.723674|2.314039|1.288916|0.500000| |17.580116|8.864748|12.941347|4.877416|4.007329|3.137735|2.864681|3.129785|4.016406|4.232468|2.157490|1.860365|3.186637|2.312653|1.518775|1.403163|1.281932|1.284829|10.219195|1.186074|1.502718|0.030390|0.029268|1.097653|1.175393|1.018816|1.090124|1.179093|1.162895|1.418186|2.724696|2.317764|1.291832|0.300958|0.500000| |17.557002|8.877359|10.247970|4.237996|3.383354|2.772592|2.649537|2.995877|3.839786|3.961769|2.073466|1.785384|3.022178|2.254027|1.480990|1.381409|1.258314|1.250129|9.852729|1.150922|1.467888|0.029637|0.028582|1.081551|1.160433|1.006318|1.078136|1.134797|1.128310|1.412463|2.729059|2.318428|1.304871|0.300475|0.300475|0.500000| |8.845644|17.538572|16.535770|7.099033|4.783644|3.809638|3.753596|4.588567|6.773405|5.297874|2.744541|2.260594|3.754816|2.811532|1.800793|1.657077|1.483383|1.469885|11.777954|1.332916|1.685516|0.033854|0.032621|1.246687|1.349676|1.146415|1.247779|1.301409|1.306270|1.698604|3.335488|2.740396|1.534906|0.212125|0.173378|0.212540|0.500000| |8.845685|17.538545|16.535726|7.098455|4.783181|3.809333|3.753354|4.588325|6.773186|5.297510|2.744956|2.261065|3.756104|2.811715|1.801062|1.657486|1.483502|1.470077|11.779280|1.333649|1.687270|0.034129|0.032582|1.241564|1.349603|1.145376|1.228765|1.316083|1.294003|1.700403|3.337362|2.746587|1.539837|0.173378|0.212125|0.212543|0.300884|0.500000| |4.114350|4.864860|13.492866|8.937836|17.739928|8.941369|5.641144|4.965699|5.674827|7.589484|3.340570|2.806212|4.975906|3.225737|2.065456|1.819661|1.650210|1.698581|14.236594|1.552802|1.904624|0.038184|0.036929|1.367743|1.464208|1.239660|1.363687|1.547202|1.538250|1.771594|3.385945|2.810055|1.513543|0.115610|0.115601|0.093191|0.120387|0.120376|0.500000| |2.803890|3.320972|7.597698|5.625405|8.932863|17.738392|8.940040|5.673899|4.960599|13.478605|4.902653|4.114117|7.627166|4.339993|2.710081|2.283202|2.049033|2.151231|18.999360|1.935438|2.310517|0.046081|0.044436|1.639597|1.765335|1.457440|1.631203|1.929056|1.916673|2.155231|4.097834|3.335769|1.751371|0.077428|0.077424|0.068176|0.088398|0.088392|0.213842|0.500000| |2.981251|3.904822|7.457299|5.660263|4.966468|5.636757|8.891619|17.744470|8.954919|12.399309|7.406040|4.673653|6.848489|5.560758|3.161052|2.762492|2.306378|2.251143|19.006994|1.932818|2.388731|0.047880|0.045081|1.774492|2.000892|1.582784|1.752800|1.859996|1.842818|2.863908|5.994580|4.318535|2.361060|0.077634|0.077632|0.076740|0.113786|0.113780|0.107788|0.124209|0.500000| |4.659076|7.376441|12.455596|8.900445|5.640662|4.963090|5.666553|8.946478|17.766251|7.435531|3.918177|2.986693|4.768830|3.667319|2.258592|2.046999|1.784566|1.754758|14.314252|1.558039|1.955499|0.039343|0.037436|1.448939|1.597344|1.318902|1.438004|1.517045|1.505352|2.118215|4.269078|3.341810|1.865429|0.114567|0.114569|0.117623|0.224972|0.224987|0.124291|0.107729|0.219097|0.500000| |2.254369|2.731395|5.298001|3.740851|3.804851|4.775879|7.065637|6.747858|4.575798|16.534488|17.502475|8.951423|10.947047|9.785014|4.808854|3.868243|3.068368|3.006424|27.011680|2.468874|2.967430|0.058478|0.055253|2.210399|2.530923|1.906139|2.206614|2.304716|2.355601|3.843365|8.111993|5.430469|2.815320|0.060778|0.059583|0.058503|0.079220|0.076626|0.088317|0.120279|0.223816|0.113438|0.500000| |2.255703|2.733187|5.302306|3.744398|3.808758|4.781180|7.073445|6.753474|4.579775|16.534082|17.502151|8.954359|10.967689|9.760090|4.804595|3.866942|3.065740|3.005059|26.998150|2.471741|2.974890|0.059890|0.055033|2.180488|2.527877|1.900020|2.104805|2.387762|2.284603|3.857196|8.120333|5.471258|2.842320|0.059611|0.060823|0.058533|0.076655|0.079286|0.088398|0.120395|0.223772|0.113509|0.301056|0.500000| |1.783296|2.075409|3.904060|2.584570|2.622779|3.102012|3.913653|3.807369|2.996920|8.743271|7.507440|9.161838|10.796576|25.898363|9.536920|7.359704|4.772427|4.293648|37.685196|3.213167|3.870475|0.076651|0.069397|2.950957|3.659596|2.466651|2.836438|2.906947|2.869109|7.551644|17.504326|8.851466|4.205829|0.047888|0.047883|0.047201|0.059289|0.059281|0.064283|0.083062|0.122617|0.078730|0.210404|0.209149|0.500000| |1.200473|1.326432|2.442201|1.517311|1.544161|1.714536|1.913395|1.866699|1.648688|3.855983|2.506495|2.932829|4.951030|4.963547|4.632330|6.735567|8.897350|5.770585|29.010437|4.763727|7.661112|0.144947|0.127303|8.980110|17.659991|6.649574|7.191017|3.684527|3.889250|6.352473|8.168342|14.453291|5.510074|0.032664|0.032529|0.032343|0.037719|0.037511|0.039976|0.047657|0.055750|0.044593|0.070300|0.068909|0.101374|0.500000| |1.179529|1.300206|2.400766|1.490030|1.523601|1.693197|1.877870|1.819742|1.610143|3.790781|2.439920|2.875236|4.934951|4.779852|4.497056|6.216630|8.910779|6.183893|29.731191|5.346688|9.155195|0.202916|0.142450|8.807090|17.529656|7.273783|5.505706|4.441653|3.921701|5.519858|7.325230|11.817824|4.757853|0.031975|0.032181|0.031736|0.036648|0.036959|0.039566|0.047306|0.053984|0.043413|0.066446|0.068287|0.095683|0.306274|0.500000| |0.992198|1.075236|1.984900|1.211850|1.246919|1.364820|1.467111|1.413281|1.281151|2.898316|1.779608|2.037151|3.646271|3.117806|2.727629|3.159519|4.074345|3.896866|20.467413|4.521493|9.513923|0.181666|0.214507|8.746149|5.475932|17.549140|6.994473|3.777519|4.044566|2.853788|4.305759|5.595132|2.703427|0.027169|0.027102|0.026744|0.030318|0.030225|0.032946|0.038564|0.041012|0.034553|0.049020|0.048598|0.061471|0.138462|0.144504|0.500000| |1.028772|1.119721|2.055046|1.256950|1.281771|1.401262|1.523743|1.484911|1.342270|3.004143|1.875481|2.130485|3.721034|3.346170|2.924680|3.571320|4.513867|3.886079|20.539460|4.002840|7.642112|0.150832|0.146178|8.876106|6.912952|17.595626|6.870679|3.316224|3.469630|3.387805|4.996652|7.104965|3.426307|0.028085|0.028010|0.027813|0.031693|0.031585|0.033657|0.039220|0.043573|0.036420|0.052158|0.051643|0.067451|0.197517|0.185679|0.302493|0.500000| |1.029639|1.119917|2.064312|1.264004|1.296411|1.421826|1.539875|1.488932|1.344055|3.050301|1.893255|2.172754|3.845427|3.382703|2.989448|3.578055|4.679389|4.230483|21.787887|4.632669|9.739471|0.229749|0.181164|8.729196|6.840281|17.547286|5.493958|4.071890|3.717519|3.265700|4.823627|6.613870|3.140839|0.028047|0.028178|0.027768|0.031493|0.031678|0.034110|0.040014|0.043465|0.036305|0.051694|0.052487|0.067145|0.160938|0.216337|0.299963|0.302665|0.500000| |1.179368|1.296051|2.416208|1.500794|1.555867|1.739203|1.903175|1.808996|1.601581|3.871593|2.432077|2.913815|5.211079|4.606518|4.285272|4.976441|6.687362|6.484622|32.459522|6.245881|9.016943|0.139909|0.165563|8.728093|6.981202|5.500824|17.639484|4.158336|6.391738|4.042796|5.942811|7.187229|3.212747|0.032444|0.031940|0.031566|0.036883|0.036147|0.040647|0.049260|0.052797|0.042744|0.068362|0.063944|0.088291|0.187734|0.139906|0.140687|0.142131|0.122347|0.500000| |1.095823|1.197685|2.210054|1.359761|1.393680|1.535327|1.674958|1.619962|1.453069|3.335736|2.089303|2.409030|4.225294|3.796012|3.364627|4.046499|5.117821|4.514284|23.897312|4.488034|7.557050|0.127705|0.145921|8.940108|6.690058|7.156245|17.593538|3.362844|4.323729|3.665318|5.423134|7.137894|3.333891|0.030093|0.029670|0.029517|0.034123|0.033511|0.036506|0.043104|0.047490|0.039206|0.059095|0.056035|0.075533|0.207938|0.142689|0.180820|0.213061|0.143394|0.303029|0.500000| |1.066278|1.160444|2.156936|1.325510|1.373818|1.517712|1.634245|1.557692|1.400436|3.268038|2.007316|2.342140|4.242304|3.575609|3.181038|3.587333|4.673351|4.745053|24.760410|5.504609|9.569714|0.147071|0.213596|8.747090|5.467585|6.783816|17.555860|3.972826|5.905801|3.083661|4.667834|5.700280|2.684224|0.029365|0.028987|0.028613|0.032894|0.032365|0.036229|0.043120|0.045079|0.037507|0.055931|0.053411|0.069185|0.143186|0.122814|0.204608|0.164718|0.139748|0.299891|0.302991|0.500000| |1.240657|1.359968|2.596567|1.623753|1.743231|1.990436|2.116146|1.917604|1.689711|4.420831|2.632992|3.308637|6.687407|4.676108|4.229938|3.920062|4.714039|6.758635|45.364737|8.823389|7.625426|0.154212|0.141474|4.031596|3.911143|3.291861|3.543412|17.613554|6.952377|3.038902|4.789186|4.993019|2.329485|0.033936|0.034274|0.032776|0.037700|0.038164|0.046073|0.058556|0.054171|0.044026|0.067522|0.070265|0.082803|0.090178|0.103945|0.087327|0.078786|0.092416|0.103482|0.082653|0.095810|0.500000| |1.117907|1.215545|2.297560|1.419516|1.506051|1.687533|1.785341|1.649898|1.476029|3.634074|2.167027|2.610920|5.053939|3.769481|3.357965|3.369147|4.247383|5.497276|31.299870|8.751335|9.723605|0.206651|0.201085|4.544053|3.982716|3.895477|3.841490|17.541807|6.948422|2.729630|4.256346|4.710666|2.224626|0.030608|0.030867|0.029714|0.033773|0.034122|0.040019|0.049124|0.046803|0.038880|0.056807|0.058482|0.069380|0.090932|0.107755|0.107229|0.089193|0.111057|0.105113|0.088432|0.108546|0.302595|0.500000| |1.193840|1.308400|2.469861|1.537484|1.623419|1.831894|1.971346|1.827605|1.616738|4.058731|2.476394|3.040137|5.781356|4.526318|4.171161|4.243041|5.422033|6.964000|38.102104|8.739853|9.586539|0.234552|0.163003|4.815962|4.799892|4.021480|3.778338|17.562154|5.500317|3.337470|5.102007|5.693535|2.619286|0.032479|0.032971|0.031738|0.036308|0.036998|0.042722|0.052908|0.052359|0.042606|0.064023|0.068003|0.082842|0.105010|0.137051|0.102684|0.093482|0.119829|0.104682|0.088853|0.099345|0.302827|0.298845|0.500000| |1.181135|1.292859|2.441178|1.517905|1.604219|1.808557|1.940874|1.797971|1.593219|3.990283|2.424607|2.968609|5.662284|4.399919|4.034574|4.089006|5.255399|6.806552|37.207256|8.691339|9.208043|0.140636|0.187679|5.798452|4.720686|4.168957|6.998383|5.489798|17.654851|3.207750|4.944977|5.418576|2.503140|0.032616|0.032170|0.031398|0.036511|0.035888|0.042282|0.052312|0.051426|0.041980|0.066377|0.062807|0.080629|0.115603|0.107684|0.115181|0.101146|0.101364|0.241133|0.142460|0.203585|0.141475|0.141152|0.122240|0.500000| |1.112596|1.209189|2.285922|1.411768|1.498498|1.678638|1.774096|1.638838|1.466924|3.609982|2.149594|2.588570|5.016417|3.732774|3.322507|3.329350|4.209186|5.470219|31.099440|8.768719|9.506770|0.154027|0.227433|4.966229|3.962258|3.972736|5.076775|6.977458|17.538473|2.690911|4.207694|4.621846|2.183810|0.030696|0.030499|0.029571|0.033895|0.033630|0.039843|0.048898|0.046461|0.038636|0.057816|0.056505|0.068717|0.094735|0.097564|0.114944|0.092878|0.101467|0.145495|0.109947|0.158248|0.172950|0.210293|0.141519|0.299832|0.500000| |1.233539|1.351317|2.580005|1.612373|1.731468|1.975780|2.097939|1.901042|1.676591|4.378847|2.603723|3.266438|6.603751|4.613998|4.169658|3.868888|4.679534|6.740303|44.869850|8.886703|7.546855|0.128659|0.150195|4.332065|3.904769|3.346417|4.454815|6.996558|17.604470|2.992781|4.729390|4.899217|2.287312|0.034058|0.033776|0.032590|0.037877|0.037490|0.045798|0.058159|0.053675|0.043689|0.069287|0.066967|0.081814|0.094157|0.094991|0.091538|0.081478|0.086872|0.141694|0.099630|0.125280|0.210810|0.172815|0.142261|0.303432|0.303144|0.500000| |1.366829|1.531221|2.750945|1.709766|1.676173|1.829297|2.104449|2.174923|1.925415|4.090734|2.756719|2.908474|4.539165|4.950968|3.773384|4.738249|3.959911|3.128656|20.626580|2.595870|3.632256|0.072857|0.066075|3.156644|4.051284|2.881847|3.027546|2.285794|2.313800|7.201843|12.896011|16.394869|17.657444|0.036798|0.036608|0.037255|0.044180|0.043852|0.042672|0.049061|0.067925|0.053649|0.081268|0.079177|0.117064|0.134925|0.110309|0.069585|0.086699|0.077666|0.086911|0.089778|0.071838|0.060475|0.057446|0.066113|0.067388|0.057983|0.061215|0.500000| |1.377634|1.544453|2.776813|1.727448|1.694163|1.850527|2.130741|2.201031|1.946098|4.145156|2.796508|2.950367|4.600448|5.018350|3.812974|4.753250|3.953856|3.141309|20.819324|2.607303|3.641082|0.075477|0.065622|3.052115|3.997971|2.832004|2.766855|2.376632|2.255004|7.207540|12.893874|16.403072|17.659071|0.036812|0.037175|0.037528|0.044079|0.044708|0.043107|0.049625|0.068753|0.054182|0.079530|0.083292|0.118528|0.123534|0.117646|0.067867|0.083166|0.079571|0.078198|0.079371|0.066509|0.062805|0.059369|0.070773|0.063854|0.056830|0.059934|0.299881|0.500000| 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