Version2.1 2021-01-07T12:35:02Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccc(cc1)NC(=O)N[C@H](CCC(C)C)c2c3c(sc2n4cccc4)C[NH+](CC3)C C20532144 RHF 6-31G(d) (6D,7F) CCc1ccc(cc1)NC(=O)N[C@H](CCC(C)C)c2c3c(sc2n4cccc4)C[NH+](CC3)C C01[X(C27H37N4O1S1)] 204 C1 573 CCc1ccc(cc1)NC(=O)N[C@@H](c1c(sc2c1CC[NH+](C2)C)n1cccc1)CCC(C)C CCc1ccc(cc1)NC(=O)N[C@@H](c1c(sc2c1CC[NH+](C2)C)n1cccc1)CCC(C)C CCc1ccc(NC(=O)N[C@H](CCC(C)C)c2c3CC[NH+](C)Cc3sc2n4cccc4)cc1 InChIKey=ZHCQOZQSKJVUBU-HSZRJFAPSA-O InChI=1S/C27H36N4OS/c1-5-20-9-11-21(12-10-20)28-27(32)29-23(13-8-19(2)3)25-22-14-17-30(4)18-24(22)33-26(25)31-15-6-7-16-31/h6-7,9-12,15-16,19,23H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/p+1/t23-/m1/s1 InChI=1/C27H36N4OS/c1-5-20-9-11-21(12-10-20)28-27(32)29-23(13-8-19(2)3)25-22-14-17-30(4)18-24(22)33-26(25)31-15-6-7-16-31/h6-7,9-12,15-16,19,23H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/p+1/t23-/m1/s1/fC27H37N4OS/h28-30H/q+1 CCc1ccc(cc1)NC(=O)N[C@H](CCC(C)C)c2c3c(sc2n4cccc4)C[NH+](CC3)C C01[X(C27H37N4O1S1)] 204 C01 573 CCc1ccc(cc1)NC(=O)N[C@@H](c1c(sc2c1CC[NH+](C2)C)n1cccc1)CCC(C)C CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)N[C@@H]([C]1=C(SC2=[C]1CC[NH](C2)C)N1C=[CH][CH]=C1)CCC(C)C CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)N[C@H](CCC(C)C)c2c3CC[NH](C)Cc3sc2n4cccc4 InChIKey=OAAPEAIMMOETNU-HSZRJFAPSA-N InChI=1S/C27H37N4OS/c1-5-20-9-11-21(12-10-20)28-27(32)29-23(13-8-19(2)3)25-22-14-17-30(4)18-24(22)33-26(25)31-15-6-7-16-31/h6-7,9-12,15-16,19,23,30H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/t23-/m1/s1 InChI=1/C27H37N4OS/c1-5-20-9-11-21(12-10-20)28-27(32)29-23(13-8-19(2)3)25-22-14-17-30(4)18-24(22)33-26(25)31-15-6-7-16-31/h6-7,9-12,15-16,19,23,30H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/t23-/m1/s1/f/h28-29H 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14865.2475 26340.9023 30451.3902 0.99972 -0.01601 -0.01740 0.01601 0.99987 0.00002 0.01740 -0.00030 0.99985 1 0.00583 0.00329 0.00284 0.12141 0.06851 0.05927 14.25 22.13 28.43 31.30 40.54 54.17 58.82 64.66 68.98 74.18 86.07 94.31 128.77 142.14 163.96 182.04 199.28 228.59 276.08 288.03 299.40 323.43 341.73 343.60 347.76 350.73 366.02 389.03 394.53 425.76 434.80 446.66 492.22 518.64 557.90 572.05 588.88 598.16 610.65 642.80 657.99 660.26 671.10 704.80 717.91 741.44 775.16 807.84 842.02 858.13 895.48 911.14 952.00 956.80 965.34 1008.25 1064.87 1134.54 1145.13 1160.34 1165.90 1175.55 1214.70 1217.70 1225.40 1232.99 1248.70 1268.04 1291.36 1320.63 1328.38 1346.72 1364.87 1371.93 1403.80 1430.08 1445.07 1454.97 1476.53 1478.81 1498.11 1498.54 1505.75 1509.82 1534.67 1544.27 1553.66 1571.54 1585.05 1597.21 1604.00 1607.63 1619.55 1627.94 1640.98 1661.31 1676.62 1704.78 1723.70 1730.78 1743.11 1746.92 1751.69 1790.86 1804.00 1837.74 1859.00 1864.25 1869.05 1874.27 1887.77 1897.18 1904.53 1929.21 1964.45 1987.02 1995.02 2010.07 2021.68 2029.82 2057.86 2078.24 2087.95 2096.29 2117.64 2124.03 2133.15 2153.51 2167.67 2185.72 2189.41 2203.72 2207.22 2239.75 2247.88 2248.04 2249.93 2254.24 2262.93 2271.11 2274.76 2289.95 2317.58 2334.02 2338.30 2347.55 2350.67 2352.54 2357.78 2359.95 2364.16 2365.58 2369.17 2374.41 2375.53 2379.39 2386.24 2388.46 2416.52 2440.35 2465.19 2475.18 2507.79 2580.53 2610.48 2623.38 2797.17 4559.91 4578.74 4592.08 4602.05 4611.66 4611.87 4621.33 4636.24 4664.11 4670.42 4680.64 4687.79 4693.44 4697.24 4701.09 4709.21 4710.80 4711.47 4713.60 4714.46 4731.55 4743.83 4762.36 4797.43 4805.18 4835.36 4838.03 4841.16 4843.79 4931.44 4948.67 4954.90 4973.08 4987.34 5292.82 5549.87 5576.13 0.651647 0.683524 0.684468 0.582033 -1733.309993 -1733.278116 -1733.277172 -1733.379607 3.435687D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE CCc1ccc(cc1)NC(=O)N[C@H](CCC(C)C)c2c3c(sc2n4cccc4)C[NH+](CC3)C C20532144 RHF 6-31G(d) (6D,10F) C1 465.268809 |X|Y|Z| 74.291934 56.175272 108.572633 76.807284 24 6 7 16 19 4 1 |36.858105| |12.422188|36.858105| |7.502409|12.582553|36.858105| |5.658837|7.526322|13.708792|36.858105| |4.155771|4.992290|7.845752|13.758762|36.858105| |3.738280|4.409487|6.787743|7.957155|13.730201|36.858105| |4.150115|5.003569|7.887959|6.936161|7.957129|13.730184|36.858105| |5.640468|7.528106|13.717184|8.022017|6.884034|7.919783|13.770968|36.858105| |2.950207|3.320603|4.510328|5.125903|7.722501|13.427322|7.933745|5.176210|53.358707| |2.547006|2.848227|3.668541|4.311148|6.233687|7.657580|5.217928|3.925702|19.057527|36.858105| |2.532383|2.862682|3.637085|4.491572|6.479670|6.569579|4.543804|3.670766|11.427307|15.845494|73.516695| |2.188111|2.393961|2.954711|3.307384|4.330165|5.203845|4.114404|3.206254|11.297048|13.806570|15.006854|53.358707| |1.929492|2.086468|2.493315|2.805698|3.519556|3.871070|3.170092|2.618605|7.131642|7.759005|12.232436|17.737510|36.858105| |1.955958|2.093015|2.491471|2.857187|3.592868|3.785792|3.051263|2.562314|6.715523|7.102971|12.244797|12.419908|17.616001|0.500000| |1.722098|1.834387|2.146120|2.344383|2.824343|3.129796|2.711149|2.278169|5.515869|5.082086|7.930553|10.555204|12.371026|0.247788|36.858105| |1.721102|1.799225|2.094496|2.270139|2.708495|3.005352|2.640316|2.229887|5.220883|4.439191|6.795650|8.385854|7.387365|0.194506|12.419315|36.858105| |1.536601|1.593482|1.820329|1.936166|2.242404|2.470158|2.249697|1.940993|4.097153|3.314950|5.223088|5.788662|4.806054|0.126463|7.372172|12.382891|36.858105| |1.524555|1.557456|1.765587|1.861911|2.128183|2.334912|2.159349|1.883104|3.779618|2.928171|4.622481|4.822814|3.743547|0.102977|4.871550|7.574220|12.435575|36.858105| |1.398934|1.450298|1.636672|1.747246|1.998306|2.147730|1.956959|1.719701|3.465139|2.842186|4.673032|4.768314|4.180018|0.113206|6.075722|7.452685|12.430972|7.574769|36.858105| |1.833957|2.011310|2.372196|2.671355|3.270152|3.473473|2.894313|2.453780|5.925841|6.201458|11.621965|10.505206|12.541096|0.251588|7.552886|4.888251|3.737347|2.982699|3.528865|36.858105| |1.798595|2.000691|2.347156|2.585765|3.094899|3.344578|2.884340|2.457049|5.529466|5.349154|9.810792|8.465894|7.179675|0.152985|5.593201|3.910412|3.219645|2.620570|3.040361|13.146171|36.858105| |1.681280|1.871484|2.151711|2.366676|2.747884|2.863200|2.513626|2.210426|4.468576|4.095573|7.937498|5.979107|5.033432|0.120024|4.219442|3.165465|2.720019|2.264704|2.667636|8.186667|14.135785|36.858105| |1.611303|1.770691|2.012798|2.251395|2.594654|2.601302|2.257504|2.020082|3.985656|3.658197|7.417992|5.216091|4.703634|0.123448|3.942507|3.053663|2.623598|2.204653|2.664882|7.362401|7.417972|11.057425|388.023441| |1.729671|1.884960|2.182881|2.478270|2.959203|2.999017|2.522366|2.204488|4.821514|4.737584|9.611511|7.120800|7.590483|0.205073|5.617480|4.083523|3.277668|2.683515|3.274535|14.142133|8.258582|7.770650|77.828740|36.858105| |1.693739|1.817912|2.086070|2.388413|2.825847|2.790143|2.344274|2.076969|4.396633|4.176137|8.473966|6.087933|6.321008|0.206641|5.023914|4.024150|3.240313|2.713775|3.323164|7.739345|5.196177|4.998598|50.006831|13.647314|53.358707| |1.823828|1.947975|2.239690|2.625758|3.121816|2.965949|2.445827|2.186053|4.561145|4.280010|9.094077|5.772680|5.419158|0.192980|4.202033|3.664258|2.937092|2.568018|2.934441|5.788320|4.204321|4.011818|36.822085|7.735300|18.795994|36.858105| |1.689282|1.774348|2.003419|2.317344|2.676882|2.538828|2.145352|1.948399|3.826084|3.396504|6.831745|4.650346|4.215326|0.145994|3.612779|3.344610|2.787017|2.495240|2.867605|4.272439|3.311770|3.215589|28.935971|5.353166|11.720882|14.097065|36.858105| |1.519610|1.593674|1.786034|2.021440|2.310229|2.248597|1.940445|1.761078|3.420906|3.006035|5.825672|4.311542|4.029848|0.132804|3.722032|3.405824|2.936576|2.578244|3.179569|4.171477|3.270867|3.223505|29.614893|5.344053|11.717018|8.488948|13.312255|36.858105| |1.525066|1.616584|1.825570|2.055778|2.373982|2.354471|2.029603|1.820835|3.654370|3.295056|6.366694|4.890417|4.861340|0.154072|4.487695|3.794771|3.229896|2.715206|3.523437|5.421506|4.077758|4.036617|39.145906|7.696785|18.800581|8.502077|8.495697|14.101239|36.858105| |1.597271|1.787398|2.022720|2.178699|2.455771|2.559089|2.323629|2.082686|3.853480|3.320707|6.298982|4.710051|3.693291|0.090333|3.286916|2.605977|2.324032|1.978669|2.284154|5.049953|7.530386|12.717282|48.140682|4.853482|4.939229|3.094511|2.600634|2.613083|3.127880|36.858105| |1.694620|1.919160|2.186288|2.312826|2.599354|2.781458|2.579322|2.294937|4.166214|3.476003|6.372946|4.866591|3.546413|0.085324|3.162464|2.554343|2.281290|1.963159|2.181349|4.494511|6.766122|7.813586|33.471415|3.983125|4.208488|2.741485|2.320079|2.291182|2.668655|12.708943|53.358707| |1.845395|2.120132|2.439766|2.598761|2.933879|3.124939|2.871957|2.550680|4.610891|3.846396|7.209224|5.140363|3.626675|0.088112|3.109713|2.540399|2.232316|1.940656|2.111377|4.552526|6.615489|7.223866|32.804922|4.015183|4.270915|2.853653|2.385406|2.305615|2.652290|9.367243|25.671818|0.500000| |1.703739|1.912393|2.202500|2.308060|2.634410|2.928215|2.734217|2.370093|4.570883|3.800102|6.549001|5.669233|4.034349|0.092840|3.730195|2.947386|2.636794|2.229167|2.468764|4.891770|7.607609|6.836797|30.080662|3.991115|4.213581|2.716399|2.308238|2.298462|2.691946|7.730059|17.230577|0.258679|36.858105| |1.853306|2.076662|2.452039|2.623422|3.118154|3.548183|3.174024|2.652234|5.929352|5.295623|8.775452|8.476184|5.853517|0.124699|5.033082|3.731751|3.156271|2.606558|2.869104|7.212886|12.619218|7.657043|33.744835|5.070151|5.125427|3.272111|2.697208|2.649355|3.143311|6.363039|10.424828|0.205728|12.501146|36.858105| |1.577822|1.783011|1.987878|2.062576|2.251643|2.389502|2.283028|2.082982|3.471705|2.780547|5.058410|3.848721|2.784527|0.068822|2.569538|2.155281|1.975909|1.731985|1.904365|3.332604|4.444210|5.039467|25.736767|3.073103|3.426488|2.277119|1.981378|1.966982|2.243409|7.687382|17.407315|0.259473|7.650342|4.991819|36.858105| |17.554505|8.764139|6.792612|5.029875|3.960195|3.768069|4.364911|5.940535|4.089977|2.545529|4.399833|3.009918|1.933227|0.054195|1.742031|1.757648|1.575473|1.574800|1.423646|1.816133|1.780473|1.650809|11.179917|1.698323|2.259515|1.775117|1.647002|1.491099|1.500213|1.566610|2.272102|0.050221|1.699073|1.852617|1.554141|0.500000| |17.553663|8.780643|5.479559|4.424670|3.409324|3.102655|3.406313|4.415796|3.449547|2.235192|3.975145|2.655293|1.743820|0.049061|1.570243|1.567602|1.412927|1.403656|1.295835|1.672002|1.647572|1.554811|10.636235|1.588949|2.121863|1.672453|1.560671|1.412022|1.414291|1.489271|2.145101|0.047464|1.575835|1.694141|1.482172|0.301240|0.500000| |17.556295|8.764399|6.794180|5.972140|4.382549|3.771612|3.955384|5.013046|4.080368|2.616535|4.669789|3.042823|1.985782|0.056621|1.763507|1.771690|1.573275|1.564981|1.434878|1.877215|1.816096|1.697222|11.708879|1.782546|2.402475|1.925033|1.791330|1.596489|1.588741|1.596931|2.281062|0.050618|1.683091|1.846529|1.549318|0.301818|0.301253|0.500000| |8.853495|17.546742|8.919471|7.117704|4.714810|3.971338|4.220265|5.676797|4.180178|2.725965|5.004481|3.117335|2.029256|0.056823|1.775492|1.727581|1.530342|1.487996|1.405949|1.985798|1.977207|1.873875|12.728956|1.885170|2.482190|1.965302|1.791406|1.602133|1.620156|1.795934|2.604313|0.058925|1.876958|2.025137|1.782947|0.172994|0.213230|0.210694|0.500000| |8.853404|17.544027|8.917270|5.667658|4.204011|3.967584|4.724760|7.131876|4.190727|2.646707|4.678948|3.082416|1.973783|0.054392|1.753824|1.714730|1.532409|1.496421|1.395510|1.914516|1.931900|1.812476|12.062712|1.787144|2.326650|1.807714|1.648123|1.496500|1.527302|1.753492|2.591167|0.058308|1.899077|2.033186|1.790278|0.210719|0.213210|0.172994|0.304224|0.500000| |5.559718|6.985026|8.922891|17.700662|8.985431|5.668220|4.983509|5.678651|5.658752|3.740236|7.199701|4.013841|2.594269|0.074464|2.178977|2.110191|1.812227|1.745757|1.657298|2.507972|2.412465|2.252052|15.580912|2.385937|3.179413|2.608050|2.327394|2.012124|2.021671|2.078996|2.955185|0.067472|2.133447|2.396017|1.950502|0.129366|0.125425|0.173771|0.212842|0.143600|0.500000| |3.552387|4.084184|5.616660|8.927639|17.804693|8.912786|5.656167|4.964608|9.551577|6.726470|14.151730|6.216323|3.858006|0.113288|3.000551|2.851081|2.324951|2.187363|2.092368|3.602340|3.290768|2.934785|20.294054|3.326562|4.402769|3.704965|3.113779|2.610856|2.662842|2.561678|3.594177|0.082560|2.647726|3.173375|2.258780|0.093312|0.083561|0.106596|0.112046|0.097006|0.217240|0.500000| |3.539818|4.086681|5.628871|4.982126|5.648476|8.902701|17.683818|8.936611|9.954957|4.903532|7.285609|5.651358|3.155746|0.082547|2.775415|2.717244|2.341716|2.250754|2.011917|2.852554|2.883607|2.485417|15.612886|2.449485|3.071596|2.308637|2.035635|1.870877|1.972371|2.314325|3.545982|0.079501|2.839337|3.284210|2.317295|0.105897|0.083331|0.092964|0.097241|0.112214|0.107997|0.124126|0.500000| |5.516179|6.969240|8.909030|5.674264|4.956696|5.648890|8.965005|17.701882|5.729803|3.311388|5.486605|3.845300|2.343820|0.063335|2.087136|2.054251|1.820277|1.778191|1.616540|2.207400|2.234015|2.025648|13.123870|1.990641|2.552872|1.954182|1.760325|1.609653|1.664743|1.936480|2.921149|0.065590|2.224717|2.437520|1.982806|0.171615|0.124720|0.128462|0.143674|0.213166|0.124364|0.107703|0.217191|0.500000| |2.794177|3.080734|4.054930|4.308780|5.789290|9.304726|7.520549|4.884715|26.073110|9.416396|10.841482|10.769214|4.956307|0.126162|4.125550|4.036556|3.206698|2.988289|2.639211|4.009097|3.802610|3.059759|19.203395|3.239617|4.027011|3.002507|2.576703|2.355562|2.521892|2.677336|3.981001|0.088046|3.311882|4.256076|2.469204|0.080829|0.067151|0.077964|0.078082|0.080942|0.098727|0.144984|0.226799|0.115710|0.500000| |2.170254|2.339895|2.872832|3.134404|4.009118|4.969567|4.121778|3.185283|10.725303|9.423923|10.956307|26.042579|9.181681|0.201836|7.614407|7.059342|4.791899|4.053579|3.702120|5.758896|4.929974|3.674067|23.078497|4.241632|5.169101|3.637442|3.070874|2.890603|3.212657|3.022946|4.303797|0.091355|3.742769|5.252760|2.582152|0.061783|0.053711|0.061422|0.061417|0.061778|0.077181|0.113589|0.119910|0.079025|0.247666|0.500000| |1.596491|1.696117|1.957053|2.140323|2.533476|2.730049|2.385665|2.048982|4.605991|4.185238|6.968857|7.716935|8.970965|0.212456|17.602318|8.865699|6.719456|4.470329|6.775689|7.305510|5.365546|4.318908|30.413530|6.153043|7.706757|4.408795|3.874776|4.239802|5.405350|3.331903|4.186659|0.082704|3.528574|4.511494|2.518890|0.044618|0.040723|0.045494|0.045980|0.045085|0.056054|0.075406|0.067208|0.052410|0.093897|0.149078|0.500000| |1.686549|1.806329|2.108599|2.264195|2.698372|3.051995|2.712478|2.271391|5.353518|4.735067|7.256704|9.739322|8.799622|0.174290|17.495703|8.803488|6.801091|4.562389|5.513100|6.712488|5.856548|4.316296|26.683584|4.887607|5.664676|3.515458|3.046620|3.141298|3.756737|3.463208|4.669039|0.091902|4.284592|5.848906|2.779913|0.047572|0.042817|0.047517|0.048390|0.048450|0.058054|0.077862|0.078742|0.058374|0.114438|0.203617|0.303837|0.500000| |1.856448|1.936931|2.280374|2.455287|2.957947|3.381863|2.978186|2.466959|6.051625|4.910918|7.110685|9.336146|6.770895|0.175986|8.792497|17.501772|8.916548|7.225256|5.490954|4.465202|3.714074|2.984557|19.998755|3.662364|4.838794|3.367581|3.047756|2.997537|3.264748|2.500227|3.424719|0.070400|2.920838|3.718754|2.132655|0.053115|0.046636|0.052989|0.051125|0.051240|0.062504|0.085044|0.086263|0.062990|0.135771|0.252989|0.173420|0.208067|0.500000| |1.727151|1.792223|2.078091|2.281756|2.719657|2.932571|2.542678|2.175267|4.977550|4.260533|6.777687|7.442161|6.801422|0.211391|8.866183|17.510960|8.831810|6.857345|6.844889|4.630986|3.589479|2.995196|21.485003|4.115778|5.920926|4.094800|3.846195|3.890858|4.182004|2.457954|3.229436|0.066104|2.654106|3.303037|2.013665|0.048773|0.043711|0.049866|0.048035|0.047066|0.059575|0.081043|0.071275|0.055371|0.103655|0.163628|0.214088|0.173398|0.304444|0.500000| |1.516379|1.580841|1.804903|1.898587|2.188776|2.445366|2.262464|1.945673|4.057501|3.236561|5.047283|5.696006|4.525920|0.113187|6.870873|8.899652|17.481445|8.927129|8.910955|3.644588|3.287200|2.757835|18.307896|3.126464|4.057754|2.680537|2.507708|2.629840|2.929464|2.393052|3.247826|0.064251|2.826534|3.353004|2.074263|0.043305|0.038784|0.042795|0.042060|0.042542|0.049087|0.062236|0.066395|0.051045|0.089671|0.132517|0.169215|0.207800|0.213093|0.174112|0.500000| |1.527164|1.550032|1.751686|1.862331|2.124951|2.291860|2.100072|1.846389|3.666777|2.854094|4.580355|4.579749|3.613845|0.103870|4.478304|6.839674|8.768845|17.532832|6.839306|2.887439|2.492655|2.179529|15.435396|2.661164|3.774484|2.674159|2.655680|2.738481|2.810991|1.896331|2.536892|0.051483|2.079198|2.427114|1.645784|0.043690|0.039073|0.043870|0.041268|0.041121|0.048868|0.061273|0.059964|0.048225|0.079114|0.104516|0.117410|0.111320|0.177232|0.202989|0.173605|0.500000| |1.413491|1.440478|1.616197|1.690187|1.905569|2.079549|1.951355|1.722168|3.300656|2.533405|4.053582|4.086807|3.159563|0.086243|4.023793|5.492586|8.773088|17.559779|6.938639|2.628240|2.365009|2.078846|14.383557|2.397862|3.288551|2.277787|2.233383|2.332980|2.451132|1.845640|2.493573|0.049992|2.074454|2.368589|1.637037|0.040580|0.036369|0.040160|0.038285|0.038647|0.044202|0.054118|0.056662|0.045572|0.072302|0.093571|0.106395|0.108736|0.145217|0.140150|0.213532|0.301830|0.500000| |1.618594|1.648754|1.878882|1.966277|2.251333|2.510925|2.344041|2.027434|4.086090|3.073494|4.747602|5.029498|3.684771|0.100355|4.575842|6.919527|8.744614|17.541270|5.488087|2.903644|2.584943|2.215509|15.102394|2.570441|3.493081|2.465866|2.365640|2.388277|2.506943|1.948531|2.673656|0.054330|2.241810|2.632072|1.735719|0.046803|0.041220|0.046046|0.043411|0.044041|0.050761|0.063498|0.068627|0.053295|0.091928|0.121882|0.111462|0.122221|0.218641|0.169083|0.213200|0.301461|0.301890|0.500000| |1.399109|1.443681|1.625158|1.748583|1.997811|2.114846|1.911106|1.690196|3.380577|2.785840|4.657508|4.559187|4.056168|0.115964|5.466263|6.802928|8.769718|6.782974|17.529006|3.428136|2.882689|2.565815|18.826241|3.294338|4.768737|3.141502|3.165926|3.570379|3.837844|2.184678|2.811615|0.056011|2.289001|2.658944|1.805407|0.039426|0.036016|0.040111|0.039008|0.038383|0.046400|0.058698|0.053966|0.043963|0.070538|0.096782|0.172924|0.129828|0.141011|0.204580|0.173488|0.200329|0.168090|0.138886|0.500000| |1.381289|1.443523|1.629560|1.743510|1.996205|2.140777|1.944976|1.709176|3.456295|2.887272|4.805583|4.882821|4.444490|0.116815|6.648305|6.663823|8.699764|5.481964|17.559887|3.929177|3.400018|2.995344|21.273491|3.662707|4.941387|3.076444|2.962106|3.357775|3.891487|2.539771|3.248678|0.063389|2.713217|3.145015|2.067691|0.038874|0.035586|0.039255|0.039033|0.038663|0.045994|0.058235|0.055449|0.044578|0.072421|0.102213|0.233034|0.171983|0.137273|0.165895|0.213543|0.138948|0.141953|0.122256|0.301372|0.500000| |1.311923|1.354271|1.515267|1.602965|1.810502|1.943204|1.797081|1.593836|3.083033|2.475024|4.084710|4.047553|3.403868|0.092000|4.613556|5.452005|8.795610|7.023191|17.559450|2.971974|2.650803|2.369647|16.745702|2.786770|3.832199|2.523535|2.492550|2.754712|2.997612|2.078915|2.720248|0.053545|2.254020|2.550540|1.774210|0.037170|0.033909|0.037276|0.036448|0.036351|0.042322|0.052235|0.051539|0.041953|0.065570|0.087629|0.138595|0.123418|0.123597|0.140629|0.211985|0.172549|0.212192|0.142419|0.301866|0.302999|0.500000| |2.018963|2.179123|2.542042|3.059961|3.725243|3.438146|2.754401|2.452486|5.232065|5.023981|11.642756|6.268786|5.474283|0.191574|4.003509|3.509128|2.784666|2.466026|2.696997|5.793398|4.325019|4.059911|35.083178|6.987536|12.190253|17.810641|8.610150|5.771232|5.869570|3.154338|3.890974|0.084696|2.808023|3.420764|2.359441|0.054227|0.051038|0.059439|0.061297|0.055667|0.084626|0.128041|0.070939|0.060032|0.092570|0.107167|0.110949|0.095007|0.092926|0.106690|0.071537|0.070778|0.060645|0.067079|0.078795|0.077773|0.064990|0.500000| |1.711973|1.780603|1.993888|2.315192|2.636264|2.455917|2.084788|1.917018|3.618505|3.116697|6.233866|4.162094|3.584055|0.121992|3.117495|2.994431|2.535155|2.335938|2.583176|3.539917|2.852787|2.772050|24.026290|4.187345|7.983138|8.818708|17.792599|8.498389|5.814211|2.307819|2.850610|0.060156|2.078241|2.399102|1.814793|0.046207|0.044021|0.050860|0.050113|0.045677|0.065455|0.085426|0.054578|0.048123|0.067693|0.077696|0.090686|0.074286|0.077491|0.095815|0.063460|0.069736|0.058366|0.062032|0.079377|0.072761|0.063342|0.196623|0.500000| |1.417483|1.475137|1.636492|1.833746|2.065292|2.014040|1.763495|1.614000|3.031402|2.596353|4.941270|3.726481|3.373837|0.108029|3.253900|3.079751|2.759648|2.470059|3.059889|3.432751|2.803904|2.781806|24.770403|4.179460|7.981457|5.810771|8.495563|17.791968|8.818995|2.324422|2.796470|0.057101|2.064935|2.336383|1.794026|0.038706|0.036775|0.041355|0.041182|0.038585|0.050861|0.064023|0.047426|0.041274|0.058636|0.070876|0.102819|0.077748|0.075512|0.097558|0.068553|0.073563|0.062957|0.063058|0.097000|0.088824|0.075058|0.122660|0.195162|0.500000| |1.431822|1.518041|1.705915|1.894861|2.169741|2.183043|1.911278|1.716011|3.391971|3.013229|5.679845|4.578015|4.513515|0.133520|4.489853|3.724806|3.301825|2.723240|3.749215|5.141181|4.068534|4.100368|39.046226|6.911152|12.158030|5.863837|5.776333|8.631975|17.806001|3.217010|3.684009|0.073166|2.753846|3.155167|2.288381|0.039265|0.037014|0.041172|0.042157|0.040132|0.051514|0.066418|0.052144|0.043928|0.066000|0.084750|0.158578|0.107318|0.087730|0.110309|0.084226|0.077206|0.069241|0.069043|0.111651|0.119925|0.089028|0.126140|0.122777|0.197277|0.500000| |1.471293|1.630286|1.826861|1.948555|2.175347|2.274856|2.093637|1.887377|3.425088|2.900823|5.380425|4.209554|3.344756|0.082186|3.131876|2.503163|2.288848|1.943092|2.286162|4.390901|6.072566|8.796050|41.318032|4.282958|4.520027|2.805637|2.420276|2.490173|2.985035|17.588602|12.421558|0.182390|6.923057|5.417728|7.225295|0.040250|0.038282|0.040833|0.045379|0.044589|0.051777|0.062720|0.058454|0.049215|0.067225|0.076891|0.089941|0.092898|0.066084|0.065293|0.065990|0.051513|0.050848|0.052783|0.060315|0.071372|0.058348|0.077722|0.059783|0.062429|0.087713|0.500000| |1.588695|1.783881|1.999290|2.161286|2.401274|2.446773|2.225110|2.028238|3.588736|3.053259|5.941481|4.181728|3.250529|0.082170|2.865836|2.337559|2.090403|1.809240|2.064578|4.310716|5.726324|8.853757|45.673169|4.388098|4.667452|3.007180|2.545426|2.530525|2.969218|17.614592|12.382935|0.228581|5.632791|4.889780|7.066483|0.042968|0.041329|0.044153|0.050299|0.048581|0.057978|0.069875|0.060809|0.052380|0.068555|0.074924|0.080897|0.082020|0.062591|0.062249|0.059189|0.048611|0.046997|0.049549|0.055527|0.063072|0.052488|0.085857|0.063329|0.062768|0.083664|0.301478|0.500000| |1.560077|1.729394|1.967488|2.057191|2.326547|2.558915|2.401860|2.105630|3.984904|3.300361|5.687254|5.052163|3.767384|0.087413|3.689581|2.910048|2.677718|2.240608|2.558336|4.535908|6.616791|6.336553|29.309798|3.824633|4.088019|2.588536|2.236406|2.275816|2.687422|7.316513|12.451673|0.182423|17.615543|8.754598|6.874805|0.043310|0.040293|0.042928|0.047192|0.047698|0.053289|0.065344|0.069415|0.055319|0.081140|0.094759|0.099880|0.119736|0.078569|0.072466|0.080594|0.057753|0.058525|0.061858|0.065225|0.079423|0.065366|0.072700|0.055758|0.057284|0.078186|0.216086|0.146353|0.500000| |1.734661|1.955498|2.246393|2.306866|2.599035|2.935102|2.827952|2.456898|4.499257|3.563177|6.012173|5.197892|3.529964|0.082701|3.309671|2.725388|2.470889|2.130925|2.283543|4.000827|5.542675|4.989946|24.460238|3.319295|3.651020|2.416989|2.082496|2.059105|2.361014|5.637318|12.349700|0.217165|17.630183|8.787306|7.345818|0.048287|0.044614|0.047170|0.052962|0.054547|0.058760|0.071038|0.083090|0.064873|0.092220|0.098383|0.085640|0.105709|0.076623|0.068076|0.074195|0.054997|0.055399|0.060275|0.058728|0.068566|0.058595|0.069914|0.052786|0.051864|0.066649|0.145027|0.126801|0.300854|0.500000| |2.063222|2.347854|2.835415|3.034868|3.679187|4.335004|3.836347|3.114553|7.352917|6.457193|10.336857|9.403744|5.626628|0.123468|4.558901|3.575805|2.976217|2.528617|2.652491|6.323090|8.899876|6.102365|29.798265|4.572989|4.821123|3.225054|2.646298|2.530125|2.922114|5.284425|9.043971|0.205813|8.860035|17.572656|4.614256|0.057291|0.051929|0.056846|0.063210|0.063821|0.075479|0.101992|0.110256|0.078443|0.143704|0.158842|0.110395|0.140750|0.102827|0.089077|0.086839|0.065844|0.063461|0.072226|0.069119|0.078701|0.065760|0.096767|0.066313|0.061983|0.079515|0.122765|0.122252|0.173429|0.219988|0.500000| |1.794819|1.983614|2.335115|2.471158|2.930075|3.396651|3.085328|2.558377|5.825113|5.046999|7.872142|8.944342|6.123162|0.126469|5.895147|4.287002|3.657741|2.946588|3.233955|6.546901|8.838391|5.816616|29.040610|4.595580|4.855742|3.094663|2.605940|2.595557|3.068216|4.933389|7.631374|0.146887|8.987949|17.607047|4.143086|0.050326|0.045570|0.049696|0.053246|0.054019|0.062490|0.082215|0.090806|0.065903|0.122076|0.165369|0.140434|0.213568|0.119150|0.100841|0.111636|0.074546|0.074147|0.082921|0.081130|0.098688|0.079561|0.088233|0.064551|0.064174|0.086593|0.126549|0.109278|0.218980|0.207346|0.305458|0.500000| |1.555035|1.760351|1.943536|2.025929|2.186768|2.272962|2.164562|2.005062|3.244651|2.597616|4.829341|3.525803|2.574556|0.064886|2.353308|1.994929|1.827453|1.614781|1.775484|3.090258|3.966483|4.687890|25.491866|2.949810|3.337504|2.240931|1.957663|1.935612|2.190112|7.148492|12.312641|0.221781|5.578937|4.157543|17.645145|0.042251|0.040762|0.042480|0.049387|0.049032|0.053825|0.061298|0.060206|0.052952|0.063410|0.065524|0.064649|0.069314|0.054704|0.052451|0.052717|0.042977|0.042431|0.044847|0.047220|0.053359|0.046009|0.064644|0.050023|0.049130|0.061728|0.182584|0.217657|0.142434|0.146784|0.109659|0.096855|0.500000| |1.633227|1.856997|2.068238|2.112837|2.287452|2.456686|2.395927|2.192687|3.527793|2.752126|4.926550|3.769159|2.646131|0.065473|2.447400|2.087165|1.917800|1.698209|1.825354|3.056959|3.963064|4.195999|22.184680|2.773217|3.145187|2.124964|1.857644|1.829799|2.061307|5.600977|12.321661|0.225115|6.991157|4.715646|17.649196|0.044824|0.042628|0.044193|0.051317|0.052304|0.055064|0.062714|0.068195|0.058493|0.070274|0.071130|0.065615|0.073919|0.058160|0.053981|0.056194|0.044697|0.044634|0.047699|0.047973|0.054479|0.047434|0.061649|0.047657|0.046520|0.057987|0.145178|0.145298|0.166475|0.221950|0.127691|0.111308|0.299285|0.500000| 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