Version2.1 2020-12-28T10:25:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1CC[NH+](CC1)[C@@H](c2ccccc2OC)c3c4c(sc3NC(=O)c5ccco5)CCCC4 C38546313 RHF 6-31G(d) (6D,7F) CC1CC[NH+](CC1)[C@@H](c2ccccc2OC)c3c4c(sc3NC(=O)c5ccco5)CCCC4 C01[X(C27H33N2O3S1)] 192 C1 565 COc1ccccc1[C@@H](c1c(sc2c1CCCC2)NC(=O)c1ccco1)[NH+]1CCC(CC1)C COc1ccccc1[C@@H](c1c(sc2c1CCCC2)NC(=O)c1ccco1)[NH+]1CCC(CC1)C COc1ccccc1[C@H]([NH+]2CCC(C)CC2)c3c(NC(=O)c4occc4)sc5CCCCc35 InChIKey=GLVPZIHRJUFHRC-VWLOTQADSA-O InChI=1S/C27H32N2O3S/c1-18-13-15-29(16-14-18)25(19-8-3-5-10-21(19)31-2)24-20-9-4-6-12-23(20)33-27(24)28-26(30)22-11-7-17-32-22/h3,5,7-8,10-11,17-18,25H,4,6,9,12-16H2,1-2H3,(H,28,30)/p+1/t25-/m0/s1 InChI=1/C27H32N2O3S/c1-18-13-15-29(16-14-18)25(19-8-3-5-10-21(19)31-2)24-20-9-4-6-12-23(20)33-27(24)28-26(30)22-11-7-17-32-22/h3,5,7-8,10-11,17-18,25H,4,6,9,12-16H2,1-2H3,(H,28,30)/p+1/t25-/m0/s1/fC27H33N2O3S/h28-29H/q+1 CC1CC[NH+](CC1)[C@@H](c2ccccc2OC)c3c4c(sc3NC(=O)c5ccco5)CCCC4 C01[X(C27H33N2O3S1)] 192 C01 565 COc1ccccc1[C@@H](c1c(sc2c1CCCC2)NC(=O)c1ccco1)[NH+]1CCC(CC1)C CO[C]1[CH][CH][CH][CH][C]1[C@@H]([C]1=[C](SC2=[C]1CCCC2)NC(=O)C1=[CH][CH]=CO1)[NH]1CC[C@H](CC1)C CO[C]1[CH][CH][CH][CH][C]1[C@H]([NH]2CC[C@@H](C)CC2)c3c(NC(=O)c4occc4)sc5CCCCc35 InChIKey=ASCGZOASFQISTD-VWLOTQADSA-N InChI=1S/C27H33N2O3S/c1-18-13-15-29(16-14-18)25(19-8-3-5-10-21(19)31-2)24-20-9-4-6-12-23(20)33-27(24)28-26(30)22-11-7-17-32-22/h3,5,7-8,10-11,17-18,25,29H,4,6,9,12-16H2,1-2H3,(H,28,30)/t25-/m0/s1 InChI=1/C27H33N2O3S/c1-18-13-15-29(16-14-18)25(19-8-3-5-10-21(19)31-2)24-20-9-4-6-12-23(20)33-27(24)28-26(30)22-11-7-17-32-22/h3,5,7-8,10-11,17-18,25,29H,4,6,9,12-16H2,1-2H3,(H,28,30)/t25-/m0/s1/f/h28H 3836.3089212400 -1772.4677134 1-A 14466.6728 124 441 565 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31.97207 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 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 1.00783 1.00783 13912.8467 17674.8161 19185.7969 0.99946 -0.03215 0.00635 0.03158 0.99671 0.07458 -0.00872 -0.07434 0.99719 1 0.00623 0.00490 0.00451 0.12972 0.10211 0.09407 29.84 48.08 53.71 66.47 73.74 83.12 92.30 100.49 105.32 141.68 163.27 173.06 199.24 204.10 229.64 255.50 277.22 284.47 294.85 323.69 328.42 360.81 386.79 397.80 406.35 434.96 445.09 457.24 474.16 494.92 499.54 525.42 605.43 615.77 640.47 679.05 681.68 716.32 734.79 749.89 759.54 767.59 793.72 858.22 870.85 885.43 896.48 928.49 936.49 949.61 958.87 972.23 983.86 1062.19 1112.10 1182.33 1201.17 1213.53 1219.78 1240.36 1245.52 1262.30 1275.16 1311.92 1316.80 1330.17 1338.64 1354.00 1395.48 1408.53 1418.98 1445.10 1447.54 1461.57 1475.13 1489.41 1496.30 1505.88 1515.56 1535.32 1549.35 1572.61 1579.29 1590.86 1615.15 1620.81 1622.82 1635.13 1655.32 1662.28 1672.41 1675.85 1720.22 1726.68 1737.56 1748.78 1755.19 1779.79 1787.64 1793.75 1824.19 1857.73 1859.98 1865.83 1874.50 1881.03 1903.62 1905.49 1932.96 1955.86 1990.33 1992.71 1993.60 2008.07 2013.83 2042.12 2052.63 2061.87 2068.94 2089.73 2116.17 2120.17 2154.63 2162.11 2170.59 2182.61 2192.08 2209.38 2217.61 2234.91 2236.25 2245.84 2260.50 2264.71 2292.61 2326.68 2341.07 2341.65 2350.00 2353.97 2357.80 2358.76 2363.57 2364.11 2366.81 2374.13 2374.75 2379.09 2385.60 2392.94 2397.81 2416.39 2449.06 2475.92 2569.62 2579.16 2599.94 2604.74 2706.22 4575.12 4581.82 4609.61 4611.01 4614.00 4615.50 4618.82 4637.51 4644.27 4674.56 4686.26 4686.59 4692.90 4694.36 4699.08 4705.15 4708.84 4719.04 4722.23 4750.38 4811.44 4812.68 4851.94 4854.93 4857.57 4872.93 4893.16 4920.08 4970.52 4990.23 5021.57 5145.66 5522.57 0.607071 0.635371 0.636315 0.546998 -1771.860643 -1771.832343 -1771.831398 -1771.920715 2.995707D-04 MUNgauss RevisionA2.0 retrievium 28-Dec-2020 DUDE CC1CC[NH+](CC1)[C@@H](c2ccccc2OC)c3c4c(sc3NC(=O)c5ccco5)CCCC4 C38546313 RHF 6-31G(d) (6D,10F) C1 465.221190 |X|Y|Z| 59.479140 66.949092 80.291462 68.379551 29 6 7 8 16 25 2 1 1 |36.858105| |12.472083|36.858105| |7.519765|12.446685|36.858105| |4.893911|7.514199|12.502874|36.858105| |4.363124|6.407135|7.638292|12.687320|53.358707| |4.333556|5.908767|7.131701|9.146163|25.556107|0.500000| |4.888406|7.492844|6.556526|7.775167|17.236713|0.262836|36.858105| |7.521979|12.447536|7.657861|6.575778|10.399182|0.202195|12.498555|36.858105| |3.249631|4.309671|4.935865|7.579446|17.049970|0.256893|7.546832|4.927910|36.858105| |3.148343|4.199236|4.669372|7.202461|12.571054|0.182966|6.963948|4.604658|17.702119|0.500000| |2.848764|3.573091|4.356233|6.334430|10.222945|0.193525|4.904995|3.790237|12.472414|0.250671|36.858105| |2.869323|3.476157|4.415843|5.830161|8.663627|0.191316|4.272300|3.601455|7.381440|0.158070|13.745988|36.858105| |2.454909|2.851577|3.539312|4.317696|5.957502|0.128598|3.265474|2.878676|4.947487|0.117889|7.870547|13.745192|36.858105| |2.167362|2.505927|3.013344|3.689583|5.043804|0.103595|2.889981|2.522240|4.417295|0.112190|6.834839|7.984363|13.802248|36.858105| |2.153276|2.534744|2.986306|3.797387|5.285814|0.103596|3.054570|2.577031|5.028122|0.134117|7.876999|6.904215|7.933925|13.746088|36.858105| |2.417652|2.944045|3.459756|4.705837|6.904114|0.128993|3.827541|3.057043|7.624769|0.204638|13.593101|7.960238|6.855391|7.934906|13.741181|36.858105| |2.321005|2.836603|3.185932|4.273166|6.343045|0.113599|3.807648|2.976014|7.082422|0.228955|8.173711|5.298797|4.619189|5.208981|7.905063|14.143272|73.516695| |2.003203|2.378150|2.620576|3.314346|4.732326|0.087233|3.009146|2.459871|4.657695|0.146500|5.230216|3.983908|3.790636|4.522658|6.738282|7.970468|24.041274|36.858105| 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|2.166457|2.578570|2.506599|2.959875|4.699485|0.085548|3.719408|2.929266|4.129536|0.130137|3.357926|2.730333|2.379943|2.404273|2.796852|3.414601|7.520339|3.900548|4.875694|7.558724|6.784284|29.969336|3.969627|4.187186|2.678086|4.820460|2.244358|1.971392|1.782461|1.872363|3.831415|7.572343|12.467252|36.858105| |2.560244|3.179038|3.122705|3.877041|6.486553|0.112417|5.126411|3.687528|6.069288|0.204445|4.411844|3.401084|2.838359|2.813089|3.303891|4.295436|9.593857|4.440052|7.191626|12.570935|7.638851|33.773577|5.045155|5.069171|3.226725|5.931645|2.602038|2.257446|1.997782|2.086383|4.337910|6.299922|7.523985|12.421932|36.858105| |17.560366|8.787661|6.847153|4.519412|5.192694|0.103987|4.051582|5.476483|2.953590|0.080701|2.668444|2.704798|2.364639|2.105871|2.084032|2.306714|3.931868|1.931642|2.575517|2.352918|2.098496|14.588979|2.377315|3.205383|2.616422|5.544335|2.351752|2.383423|2.037120|1.893511|3.600035|1.874214|1.919235|2.010074|2.349406|0.500000| |17.562215|8.790707|5.476469|4.057830|5.193008|0.104378|4.516222|6.846953|2.952550|0.080404|2.561987|2.540817|2.194481|1.966215|1.971356|2.211632|3.838296|1.883841|2.691179|2.511324|2.268099|15.681476|2.498943|3.307346|2.693016|5.776946|2.383915|2.393750|2.035184|1.899920|3.638336|2.038476|2.095370|2.144746|2.494792|0.301967|0.500000| |17.540852|8.779624|6.796138|4.533921|5.730209|0.122895|4.533765|6.805081|3.151296|0.082520|2.817874|2.921785|2.508560|2.180777|2.131387|2.368795|3.979520|1.932025|2.821082|2.517011|2.274418|16.302514|2.681749|3.695020|3.145942|6.964080|2.818338|2.908444|2.407916|2.193439|4.179879|2.000252|2.001129|2.054657|2.414607|0.301429|0.301569|0.500000| |8.917415|17.488148|8.929099|6.852768|7.710687|0.136377|6.823111|8.915556|4.118086|0.118011|3.391004|3.188719|2.658495|2.399671|2.476229|2.887750|5.088056|2.424103|3.447195|3.190630|2.705757|17.881680|2.972414|3.782147|2.968481|6.359640|2.513650|2.415176|2.048789|1.964297|3.861791|2.374034|2.497247|2.690438|3.309106|0.213462|0.213505|0.173503|0.500000| |6.786688|8.788377|17.559070|8.978886|7.595991|0.144579|4.911738|5.535159|4.117083|0.112359|3.845681|3.932959|3.323009|2.889267|2.847859|3.205582|5.268766|2.498795|3.223608|2.800511|2.393406|16.568751|2.864037|3.875370|3.129326|6.619393|2.735045|2.684040|2.269347|2.145061|4.169429|2.070770|2.104714|2.292045|2.790561|0.202061|0.139591|0.165950|0.215889|0.500000| |6.951112|8.822029|17.508844|8.878008|9.375754|0.209525|5.711133|6.822638|4.603855|0.114973|4.264115|4.651625|3.737765|3.069584|2.942215|3.331672|5.307175|2.469762|3.677118|3.037363|2.625889|18.961971|3.393858|4.785841|4.140162|9.457787|3.545287|3.515624|2.822443|2.608497|5.129598|2.216142|2.186071|2.326764|2.854668|0.172689|0.141137|0.206058|0.174174|0.303571|0.500000| |4.503485|6.803647|8.792953|17.591797|12.446905|0.180327|7.198478|5.858426|6.957451|0.218563|5.631531|4.807072|3.773073|3.420175|3.673497|4.603349|7.967012|3.511105|4.666504|4.030378|3.169812|20.611962|3.693334|4.610617|3.449480|7.106847|2.830490|2.602822|2.214345|2.182607|4.404808|2.660616|2.762419|3.186133|4.218952|0.118584|0.107924|0.110960|0.203024|0.213407|0.173247|0.500000| |4.064180|5.483330|8.813095|17.709299|12.320106|0.215829|5.639026|4.907337|7.144510|0.183226|7.439557|7.392611|5.398971|4.468121|4.468568|5.415008|8.103247|3.519237|4.616364|3.663396|2.980938|20.712644|3.895166|5.255100|4.067434|8.295075|3.369879|3.096057|2.597215|2.544834|5.159047|2.461961|2.445738|2.753672|3.524207|0.108310|0.094749|0.108561|0.140706|0.215227|0.214221|0.302529|0.500000| |4.483144|6.746880|5.806900|7.152933|12.398565|0.183044|17.606351|8.778327|6.936772|0.210289|4.576389|3.833497|3.023008|2.767034|3.002281|3.788795|7.052228|3.164037|5.923668|5.648597|4.276526|25.958613|4.467011|5.076772|3.711805|7.845083|2.913421|2.624667|2.213799|2.199313|4.509926|3.515370|3.745553|4.173219|5.950378|0.107338|0.118247|0.110649|0.200588|0.130050|0.133173|0.220626|0.146043|0.500000| |4.071373|5.484551|4.915509|5.650124|12.363764|0.227642|17.707252|8.845665|7.093887|0.173892|4.643191|4.041377|3.125639|2.786340|2.953168|3.685089|6.590802|2.956044|7.739566|6.702568|5.359208|34.970897|6.268302|6.791595|5.010017|11.098637|3.652400|3.180919|2.607521|2.601044|5.489483|4.065041|3.955892|4.040623|5.548138|0.094818|0.108397|0.109054|0.140079|0.108134|0.128145|0.146439|0.126696|0.300876|0.500000| |6.946208|8.814700|6.814795|5.717148|9.377483|0.214659|8.903048|17.533824|4.597674|0.113654|3.699055|3.679948|2.945128|2.527964|2.526748|2.946717|4.977567|2.325548|4.276299|3.654388|3.238354|23.438259|4.040784|5.372684|4.672109|11.736821|3.724763|3.569878|2.816576|2.635786|5.307119|2.704367|2.645545|2.681810|3.303724|0.141070|0.172530|0.206110|0.173995|0.139143|0.198755|0.133895|0.127483|0.173451|0.217081|0.500000| |6.790937|8.796487|5.537172|4.926200|7.599008|0.147284|8.989636|17.556801|4.109787|0.110397|3.214863|3.026750|2.492405|2.231042|2.296971|2.694653|4.775348|2.270733|3.915764|3.687016|3.250823|21.840102|3.518664|4.381519|3.492656|7.781586|2.866774|2.722470|2.264100|2.169150|4.322590|2.822207|2.900216|2.925724|3.572432|0.139622|0.202145|0.166190|0.215781|0.123448|0.139263|0.131220|0.108116|0.214104|0.215065|0.303612|0.500000| |3.218956|3.888098|5.053850|6.265239|9.575980|0.244125|4.645901|4.069118|6.764916|0.142435|8.904407|17.737315|9.008255|5.690281|4.970125|5.644127|7.582804|3.320694|5.224360|3.749339|3.225901|25.078162|5.167490|8.425897|7.056111|12.888383|5.678395|4.799990|3.812673|3.797111|8.198885|2.573203|2.398389|2.590390|3.216326|0.083040|0.077976|0.093279|0.095274|0.120338|0.158559|0.134004|0.210729|0.110341|0.121292|0.120162|0.092631|0.500000| |2.391215|2.702297|3.342839|3.832291|5.199084|0.115384|2.951897|2.701710|4.040247|0.097530|5.623200|8.917130|17.738888|8.906827|5.639352|4.944573|6.515771|3.133181|3.454437|2.767514|2.493510|19.293678|3.508120|5.620529|4.275043|7.056428|4.273789|3.897809|3.564738|3.671160|7.254274|2.094067|1.958625|2.118057|2.481424|0.064363|0.059251|0.068929|0.069262|0.088268|0.101077|0.092429|0.130074|0.075348|0.078696|0.078136|0.065299|0.217965|0.500000| |1.964682|2.225017|2.636869|3.106037|4.189450|0.086461|2.489490|2.222172|3.536491|0.091792|4.933076|5.661703|8.925156|17.728579|8.950356|5.653943|7.473214|3.926321|3.103410|2.637415|2.382543|17.689556|3.040787|4.464953|3.091000|5.104198|2.993458|2.696654|2.578821|2.762689|5.416884|2.052125|1.939377|2.148039|2.450173|0.053468|0.049788|0.055067|0.059415|0.071378|0.074925|0.080962|0.102170|0.066596|0.066964|0.062076|0.055269|0.124869|0.214109|0.500000| |1.947000|2.261648|2.606359|3.222196|4.439778|0.086511|2.680818|2.289817|4.106200|0.114231|5.613813|4.972886|5.660090|8.954960|17.776095|8.896937|12.604636|7.532681|3.608250|3.197864|2.805708|19.569638|3.309962|4.426082|2.891410|4.853166|2.633081|2.318317|2.174809|2.340501|4.717404|2.423377|2.326812|2.699221|3.080516|0.052677|0.049995|0.053300|0.062139|0.069997|0.070826|0.088917|0.102246|0.074432|0.072432|0.062060|0.057616|0.107897|0.124337|0.217207|0.500000| |1.962207|2.311540|2.578498|3.228969|4.395492|0.081248|2.784292|2.331730|4.101047|0.128577|4.730387|3.788150|3.738456|4.586744|6.740044|6.995037|16.415843|17.589248|3.603810|3.488475|2.962581|18.987048|3.083335|3.832954|2.512127|4.376749|2.226022|1.981132|1.835586|1.941613|3.897859|2.638306|2.671133|3.305982|3.725247|0.053202|0.051044|0.052435|0.065792|0.069699|0.067283|0.095813|0.097125|0.081480|0.074538|0.061164|0.059697|0.087901|0.086647|0.113558|0.227061|0.500000| |1.856597|2.171230|2.382314|2.939599|4.268959|0.081019|2.732341|2.266371|4.132785|0.122203|4.757706|3.805723|3.750279|4.595683|6.747715|7.028479|16.426208|17.592613|4.001601|3.922365|3.447098|22.343097|3.542760|4.341448|2.716221|4.573748|2.405412|2.092612|1.956672|2.120414|4.324541|3.043920|2.946679|3.591553|3.928850|0.049641|0.048644|0.050256|0.060750|0.062951|0.063506|0.084200|0.086946|0.078135|0.075971|0.060466|0.058364|0.088256|0.086862|0.113596|0.225554|0.298462|0.500000| |1.962206|2.327009|2.499374|3.115538|4.479292|0.081752|2.971760|2.422794|4.304052|0.140254|4.405518|3.412605|3.184568|3.624476|4.913514|5.870375|16.961076|17.662456|4.097330|4.353475|3.650196|21.804143|3.397847|3.987804|2.547588|4.441836|2.213273|1.948471|1.796518|1.909427|3.874532|3.307802|3.429762|4.565082|4.966143|0.052461|0.051804|0.052179|0.066775|0.066162|0.064807|0.093646|0.088971|0.088841|0.081673|0.062962|0.063084|0.081890|0.075064|0.089287|0.146892|0.300059|0.300037|0.500000| |2.306742|2.642916|2.860820|3.276240|5.640388|0.130915|3.578386|3.056525|4.779165|0.107022|4.986587|5.162326|4.419857|3.853004|3.773196|4.197643|6.541262|3.068003|5.885464|4.432181|4.496312|47.064929|9.275485|25.981863|9.502237|10.866053|7.740059|5.009584|4.386292|5.347229|15.140993|3.417334|2.834790|2.855040|3.324990|0.058581|0.060014|0.066648|0.067553|0.069993|0.084221|0.081625|0.093024|0.087450|0.110753|0.091296|0.076610|0.145584|0.113025|0.092916|0.090426|0.075930|0.088429|0.078480|0.500000| |2.919891|3.025211|3.299063|3.172998|4.817088|0.121097|3.193367|3.318957|3.151806|0.074840|3.190918|3.786478|3.404506|2.754901|2.493290|2.632670|4.126645|2.004437|3.120473|2.575349|2.486783|20.892917|3.539621|6.124022|6.479291|11.659064|8.836256|17.814019|8.456526|5.857558|10.435758|2.106555|1.924276|1.926477|2.215828|0.073676|0.073845|0.093056|0.072191|0.081056|0.109986|0.075015|0.089005|0.075336|0.090603|0.110959|0.081675|0.130134|0.101397|0.070222|0.060979|0.053161|0.055117|0.052226|0.116093|0.500000| |2.062777|2.118014|2.286749|2.271937|3.351515|0.078436|2.249410|2.261658|2.365497|0.058015|2.493014|2.903848|2.870307|2.447839|2.184006|2.198908|3.473589|1.751439|2.398060|2.064885|2.054577|17.364689|2.738139|4.637943|4.072907|6.497998|5.852916|8.471507|17.814704|8.814421|10.446827|1.798067|1.629629|1.622901|1.802196|0.053812|0.053494|0.063234|0.052873|0.058767|0.071914|0.056116|0.065201|0.055688|0.064322|0.070821|0.057801|0.090516|0.087996|0.065281|0.054888|0.046716|0.049337|0.045545|0.097864|0.193024|0.500000| |1.826584|1.941414|2.095600|2.193594|3.326345|0.076283|2.208690|2.107439|2.508371|0.061290|2.708359|3.084516|3.122979|2.760892|2.480265|2.460174|3.877992|1.974019|2.650531|2.285936|2.330405|20.563938|3.159625|5.523451|4.288307|6.189091|6.046741|5.823514|8.609684|17.835012|16.544943|2.028453|1.787115|1.776869|1.951059|0.047638|0.047753|0.054279|0.049497|0.053714|0.063676|0.055104|0.063457|0.055428|0.064510|0.064131|0.054145|0.090650|0.092737|0.073987|0.062739|0.051831|0.057129|0.050950|0.130441|0.123165|0.195274|0.500000| |1.862120|2.135949|2.103051|2.400519|3.894345|0.076188|2.980583|2.467919|3.374165|0.094235|2.948146|2.533626|2.261481|2.270448|2.551954|2.959224|5.958651|3.150196|4.412887|6.047615|8.951100|42.709618|4.346023|4.616818|2.821031|4.794340|2.420138|2.084913|1.926039|2.083489|4.303535|17.524939|8.816656|6.603348|5.294156|0.047780|0.051201|0.050674|0.059337|0.053210|0.056614|0.067606|0.063773|0.084174|0.094614|0.066511|0.068220|0.067549|0.056902|0.057215|0.068480|0.074403|0.088807|0.094417|0.092035|0.055146|0.048378|0.055780|0.500000| |2.002327|2.279839|2.179886|2.426213|3.999385|0.079254|3.230751|2.719389|3.269424|0.089516|2.762117|2.430157|2.137347|2.085479|2.280594|2.644128|5.137647|2.635050|4.305632|5.737379|8.901714|45.565781|4.369964|4.663513|2.948379|5.125221|2.507667|2.178505|1.987254|2.116826|4.358075|17.556538|8.802469|5.519942|4.864462|0.050661|0.055822|0.054656|0.062875|0.054541|0.058922|0.067669|0.063108|0.089722|0.106758|0.073789|0.077117|0.066794|0.054532|0.052552|0.060178|0.064022|0.072730|0.077417|0.090483|0.058239|0.049957|0.056014|0.303801|0.500000| |1.883464|2.154186|2.054620|2.307433|3.616094|0.068801|2.917990|2.459446|2.978452|0.087703|2.537283|2.184712|1.949955|1.954412|2.192130|2.539933|5.210617|2.798112|3.554072|4.870510|5.573670|27.333370|3.245090|3.577404|2.325713|4.142242|2.008307|1.786716|1.640664|1.725497|3.477193|8.852803|17.568870|8.814776|5.484789|0.048515|0.052748|0.050218|0.061635|0.052531|0.054087|0.067112|0.059990|0.086856|0.090029|0.064218|0.070282|0.058850|0.049416|0.049567|0.059283|0.068288|0.075226|0.087081|0.069404|0.048424|0.041833|0.045946|0.219884|0.206519|0.500000| |2.246364|2.616122|2.424480|2.717793|4.388594|0.082475|3.778135|3.105614|3.506820|0.103036|2.820399|2.415357|2.097943|2.053863|2.282020|2.706269|5.464816|2.786951|4.262360|6.110276|6.665042|30.880610|3.765908|4.035887|2.663253|4.881572|2.237806|1.987831|1.787549|1.856640|3.772778|8.844213|17.524463|8.853028|6.921436|0.056848|0.063413|0.059448|0.074996|0.060852|0.063261|0.079113|0.068663|0.114080|0.120835|0.079641|0.090691|0.066211|0.053123|0.051468|0.060331|0.068446|0.073305|0.084781|0.075738|0.054468|0.045359|0.048691|0.174064|0.219514|0.303265|0.500000| |1.986127|2.339654|2.326429|2.757296|4.317381|0.079711|3.260286|2.611416|3.902472|0.121415|3.345160|2.715652|2.411549|2.489111|2.945102|3.550823|8.031873|4.392076|4.581150|6.621942|6.248968|29.224524|3.842119|4.115183|2.589094|4.559877|2.199268|1.924061|1.759492|1.867917|3.820781|6.983285|8.869955|17.522937|8.850829|0.051629|0.054214|0.052744|0.067233|0.059634|0.060577|0.081682|0.073042|0.098953|0.097267|0.067491|0.071441|0.070355|0.059345|0.062055|0.080442|0.100466|0.114836|0.148058|0.079679|0.051750|0.044500|0.049658|0.197777|0.140550|0.211066|0.173789|0.500000| |2.123268|2.510291|2.415881|2.814488|4.300136|0.077836|3.439948|2.786426|3.634388|0.116811|3.012186|2.486690|2.192602|2.223466|2.572634|3.083972|6.751903|3.610730|4.002637|5.532731|4.948401|24.324125|3.306106|3.628334|2.382699|4.340754|2.026256|1.807916|1.640407|1.708145|3.448936|5.504731|8.815866|17.560795|8.854937|0.055190|0.058790|0.055357|0.074196|0.062202|0.061649|0.085905|0.072490|0.110129|0.100356|0.070009|0.078252|0.065771|0.054581|0.055672|0.069688|0.087784|0.090904|0.119233|0.068946|0.049472|0.041816|0.045113|0.138397|0.123330|0.214644|0.210545|0.303285|0.500000| |2.857824|3.617716|3.407478|4.158022|6.882117|0.116345|6.049115|4.263201|5.737158|0.194196|4.063500|3.231924|2.681569|2.608146|2.984001|3.801421|8.034730|3.751879|6.225951|8.876041|6.122541|29.778034|4.513151|4.709797|3.132053|5.969249|2.526675|2.228380|1.954794|2.009190|4.135950|5.293527|6.591392|8.857135|17.497571|0.072155|0.078186|0.073516|0.107238|0.083920|0.084658|0.128987|0.100686|0.216140|0.177080|0.101883|0.117501|0.087166|0.065977|0.063452|0.076885|0.091545|0.092028|0.114038|0.084729|0.061715|0.049238|0.051880|0.121289|0.122892|0.138331|0.196587|0.174580|0.221310|0.500000| 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