Version2.1 2021-01-07T15:55:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NCC3(CCCCC3)N4CCOCC4 C20782314 RHF 6-31G(d) (6D,7F) C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NCC3(CCCCC3)N4CCOCC4 C01[X(C25H37N4O3S1)] 204 C1 573 C[NH+]([C@@H](c1cccs1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(CCCCC1)N1CCOCC1 C[NH+]([C@@H](c1cccs1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(CCCCC1)N1CCOCC1 C[C@@H]([NH+](C)CC1=CC=C(C(=O)NCC2(CCCCC2)N3CCOCC3)C(=O)N1)c4sccc4 InChIKey=SCRWFKXMHIVIRJ-LJQANCHMSA-O InChI=1S/C25H36N4O3S/c1-19(22-7-6-16-33-22)28(2)17-20-8-9-21(24(31)27-20)23(30)26-18-25(10-4-3-5-11-25)29-12-14-32-15-13-29/h6-9,16,19H,3-5,10-15,17-18H2,1-2H3,(H,26,30)(H,27,31)/p+1/t19-/m1/s1 InChI=1/C25H36N4O3S/c1-19(22-7-6-16-33-22)28(2)17-20-8-9-21(24(31)27-20)23(30)26-18-25(10-4-3-5-11-25)29-12-14-32-15-13-29/h6-9,16,19H,3-5,10-15,17-18H2,1-2H3,(H,26,30)(H,27,31)/p+1/t19-/m1/s1/fC25H37N4O3S/h26-28H/q+1 C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NCC3(CCCCC3)N4CCOCC4 C01[X(C25H37N4O3S1)] 204 C01 573 C[NH+]([C@@H](c1cccs1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(CCCCC1)N1CCOCC1 C[NH]([C@@H](C1=[CH][CH]=[CH]S1)C)CC1=[CH][CH]=C(C(=O)N1)[C]([NH]CC1(CCCCC1)N1CCOCC1)=O C[C@@H]([NH](C)CC1=CC=C(C(=O)NCC2(CCCCC2)N3CCOCC3)C(=O)N1)c4sccc4 InChIKey=CLHALPXNROURJD-LJQANCHMSA-N InChI=1S/C25H37N4O3S/c1-19(22-7-6-16-33-22)28(2)17-20-8-9-21(24(31)27-20)23(30)26-18-25(10-4-3-5-11-25)29-12-14-32-15-13-29/h6-9,16,19,28H,3-5,10-15,17-18H2,1-2H3,(H,26,30)(H,27,31)/t19-/m1/s1 InChI=1/C25H37N4O3S/c1-19(22-7-6-16-33-22)28(2)17-20-8-9-21(24(31)27-20)23(30)26-18-25(10-4-3-5-11-25)29-12-14-32-15-13-29/h6-9,16,19,28H,3-5,10-15,17-18H2,1-2H3,(H,26,30)(H,27,31)/t19-/m1/s1/f/h26-27H 3614.9234653138 -1807.919944 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8851.4082 40119.4002 42259.1191 0.99996 0.00509 0.00727 -0.00493 0.99975 -0.02167 -0.00738 0.02163 0.99974 1 0.00979 0.00216 0.00205 0.20389 0.04498 0.04271 11.64 18.71 23.06 29.24 46.43 56.17 68.58 88.57 94.31 103.20 124.57 141.94 175.45 204.96 218.88 243.63 259.90 283.55 291.67 315.97 324.17 361.65 384.60 406.37 409.46 422.97 447.15 469.91 489.58 498.31 522.59 534.86 558.20 571.58 585.05 612.05 634.73 652.04 661.57 687.96 697.75 731.45 760.96 769.93 775.38 823.03 831.84 851.65 879.14 882.49 931.08 956.23 962.69 974.03 1014.63 1021.96 1073.63 1089.78 1111.91 1156.99 1172.78 1192.93 1198.25 1245.64 1258.78 1265.49 1276.99 1294.41 1318.06 1328.34 1345.14 1365.57 1376.50 1380.13 1393.55 1412.59 1441.13 1459.23 1482.94 1499.09 1524.71 1530.22 1539.50 1544.12 1563.36 1586.33 1609.98 1610.59 1624.36 1630.38 1636.45 1644.54 1648.19 1674.00 1698.94 1712.73 1716.71 1730.35 1736.52 1753.31 1757.01 1806.11 1808.30 1826.47 1831.02 1846.53 1868.13 1880.18 1883.32 1900.07 1900.95 1925.29 1948.18 1960.56 1960.82 2010.48 2015.68 2021.40 2034.94 2043.41 2064.18 2087.33 2100.08 2104.75 2118.77 2125.91 2147.26 2152.42 2168.08 2179.90 2189.55 2198.22 2201.09 2208.86 2210.24 2214.77 2227.74 2231.05 2247.89 2262.03 2268.70 2277.16 2288.37 2307.01 2340.75 2343.68 2347.94 2354.25 2354.87 2355.57 2359.81 2362.38 2371.00 2373.81 2375.69 2376.52 2385.10 2386.55 2396.85 2398.53 2433.48 2475.59 2541.33 2558.87 2667.93 2742.69 2822.51 4531.64 4563.09 4579.43 4587.22 4593.24 4609.09 4611.33 4616.82 4638.76 4645.13 4653.99 4658.44 4663.07 4670.37 4683.15 4702.04 4715.59 4719.97 4724.82 4730.00 4739.67 4744.64 4763.11 4775.18 4784.07 4839.36 4840.64 4861.97 4879.47 4898.21 4898.89 4923.84 4925.31 4969.54 5310.59 5504.48 5530.91 0.656761 0.686564 0.687508 0.590588 -1807.263183 -1807.233380 -1807.232436 -1807.329356 3.250713D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NCC3(CCCCC3)N4CCOCC4 C20782314 RHF 6-31G(d) (6D,10F) C1 473.258638 |X|Y|Z| 56.152976 45.448604 142.063640 71.305893 29 6 7 8 16 23 4 1 1 |36.858105| |12.449558|36.858105| |8.856002|17.614643|0.500000| |7.554464|12.688101|0.250503|36.858105| |5.246458|7.474372|0.199332|14.125159|36.858105| |4.061242|5.044654|0.130401|8.200056|13.277905|36.858105| |4.104156|4.821617|0.116364|7.693024|8.248956|14.175542|36.858105| |5.770040|6.706221|0.141751|10.940205|7.449526|7.451867|11.042916|388.023441| |7.462744|12.323272|0.252663|7.675762|5.405144|4.127869|4.116586|40.094071|53.358707| |6.750947|9.206896|0.182447|7.401912|5.087765|4.158527|4.420018|46.676757|25.694256|0.500000| |4.923094|7.584723|0.202813|6.407482|5.382549|4.165232|3.950981|33.803915|17.299799|0.260914|36.858105| |6.502230|7.441015|0.186070|4.954132|3.885257|3.137057|3.137256|28.888947|17.155092|0.257475|7.661909|36.858105| |4.396299|4.887937|0.125549|3.828277|3.169339|2.698091|2.739395|24.316133|10.338429|0.197635|6.430163|12.685306|36.858105| |3.504948|3.912077|0.106837|3.195464|2.784887|2.398563|2.389578|20.167727|7.406281|0.138128|5.457302|7.603140|14.252311|36.858105| |2.840839|3.097334|0.083749|2.674573|2.378695|2.116627|2.133513|17.642641|5.529538|0.110005|4.177377|5.006331|7.989327|13.236870|36.858105| |2.716428|2.906721|0.076441|2.576860|2.274563|2.065632|2.126422|17.721534|5.134485|0.108046|3.757392|4.431888|6.804003|7.797469|14.160061|36.858105| |3.107235|3.273333|0.082860|2.900076|2.483683|2.261411|2.381675|20.588267|5.917885|0.132369|4.038085|5.047820|7.757835|6.702848|7.845830|12.996837|36.858105| |2.862924|2.948563|0.073916|2.698445|2.321556|2.162478|2.319598|19.991686|5.073190|0.116788|3.433055|4.088278|5.428205|4.719456|5.351780|7.960126|15.868865|73.516695| |4.006267|4.261316|0.104801|3.580097|2.946498|2.604222|2.737420|24.714289|8.415386|0.191298|5.197102|7.798052|13.895009|8.135461|7.052727|7.936990|13.697353|15.210024|53.358707| |4.417256|4.489418|0.106073|3.807174|3.051390|2.719280|2.926130|27.469881|8.493282|0.210292|4.838580|7.291843|9.186400|5.866999|5.162468|5.819752|9.539900|14.431044|25.954002|0.500000| |2.236453|2.367829|0.062921|2.159944|1.950454|1.806451|1.859623|15.083234|3.972804|0.083640|2.962605|3.276534|4.416142|5.010506|7.808974|12.552429|7.237805|11.085079|6.762176|0.114778|36.858105| |2.057716|2.187782|0.059156|1.998668|1.832507|1.695714|1.724680|13.755362|3.605666|0.074294|2.747078|2.964343|3.854648|4.611433|7.073256|8.139013|5.161563|7.979674|5.471107|0.094437|15.787405|73.516695| |2.099086|2.192506|0.057623|2.036887|1.839750|1.730457|1.804637|14.608818|3.605288|0.077573|2.644256|2.895130|3.719272|3.907663|5.251713|7.820642|6.464173|12.022036|5.998457|0.108229|14.325797|15.080027|53.358707| |1.810334|1.880659|0.049855|1.770045|1.622783|1.542509|1.603956|12.736315|3.005995|0.064163|2.222162|2.376048|2.909292|3.070920|3.912833|5.009565|4.336842|8.172735|4.492487|0.083822|7.836266|12.134589|17.881961|36.858105| |1.712760|1.773789|0.046695|1.699905|1.563688|1.507827|1.583437|12.484934|2.796458|0.060482|2.060321|2.154860|2.561350|2.611894|3.145535|3.920284|3.739299|7.488979|4.007888|0.077341|5.158763|8.021206|10.500434|12.321235|36.858105| |1.723112|1.814474|0.047714|1.765298|1.634653|1.589030|1.671265|13.037341|2.870440|0.062432|2.159071|2.156091|2.546073|2.586495|3.072620|3.762995|3.624937|7.153756|3.964273|0.076438|4.703878|7.425007|8.538465|7.548653|12.325856|36.858105| |1.597096|1.696582|0.045172|1.654199|1.552931|1.509397|1.567883|12.032642|2.665405|0.057071|2.047070|1.995432|2.334795|2.433124|2.891586|3.365616|3.092992|5.767291|3.499799|0.066739|4.231297|7.305644|6.802621|6.161803|7.381175|12.419595|36.858105| |1.428033|1.500754|0.040147|1.463728|1.381737|1.347228|1.396090|10.640828|2.318012|0.049316|1.764138|1.743456|2.004384|2.087836|2.438712|2.767812|2.563890|4.783416|2.967241|0.057229|3.417591|6.078866|5.404929|5.154520|6.303015|7.545872|12.451550|36.858105| |1.417562|1.472991|0.039422|1.421767|1.334702|1.293606|1.340311|10.304129|2.271152|0.048174|1.704161|1.736724|2.004328|2.093933|2.466198|2.817361|2.591840|4.856711|2.973071|0.057364|3.568396|6.380866|5.792201|6.124974|7.370427|6.480123|7.545185|12.457921|36.858105| |1.507104|1.552102|0.041181|1.493865|1.388479|1.345239|1.405751|10.936705|2.400966|0.051416|1.772375|1.845412|2.141164|2.198030|2.587637|3.054130|2.894488|5.625152|3.254705|0.063393|3.862982|6.499619|6.804759|7.551566|12.314863|7.606111|6.453500|7.497352|12.407582|36.858105| |1.809042|1.846398|0.048065|1.768036|1.608516|1.553808|1.650138|13.190616|2.902257|0.063611|2.086146|2.241345|2.646565|2.610745|3.060864|3.877846|4.011345|8.678630|4.277871|0.084863|4.672912|6.911570|9.431708|7.843654|12.825473|7.654075|4.916621|4.354582|4.881341|7.531370|53.358707| |1.734132|1.740252|0.045478|1.652275|1.502982|1.446867|1.531661|12.260440|2.698047|0.058588|1.911995|2.117301|2.467171|2.437122|2.818757|3.465958|3.567806|7.509450|3.923949|0.078600|4.080085|6.245604|7.552681|6.317538|7.653185|4.978678|3.765411|3.600225|4.294052|6.447603|17.746200|36.858105| |1.844522|1.818860|0.047093|1.723222|1.552478|1.495128|1.596498|12.943427|2.798929|0.061319|1.937912|2.202219|2.527786|2.424044|2.714368|3.308177|3.624804|7.899791|4.092226|0.084654|3.593351|5.440335|6.203137|4.524229|5.019898|3.869439|3.022497|2.847420|3.209759|4.290707|10.617872|12.533848|36.858105| |1.798058|1.773482|0.045662|1.708032|1.542583|1.503641|1.621319|13.076844|2.700278|0.059742|1.870682|2.075187|2.333403|2.206353|2.417427|2.897879|3.244444|7.122795|3.776420|0.079722|3.066234|4.696808|5.157428|3.755063|4.433614|3.719619|2.888681|2.726647|2.962459|3.878353|9.135511|7.924688|13.636151|73.516695| |1.873102|1.875704|0.048025|1.826501|1.648421|1.616271|1.754501|14.143230|2.885796|0.064631|2.018490|2.177937|2.465580|2.316541|2.545969|3.098798|3.532416|8.004048|4.054696|0.085601|3.268038|4.926964|5.600679|3.987688|4.980489|4.475863|3.297051|3.001343|3.129226|4.078667|10.638383|6.846387|8.242192|24.246350|36.858105| |1.761325|1.794445|0.046419|1.748257|1.594603|1.561372|1.676183|13.317415|2.783596|0.061674|1.995768|2.099579|2.413652|2.330888|2.633989|3.231625|3.488648|7.628269|3.900630|0.079578|3.622272|5.498902|6.534971|5.045171|7.515973|6.603481|4.366859|3.937741|4.099681|5.760808|17.773580|8.029932|6.798415|13.979669|12.511678|36.858105| |17.560146|8.717537|0.172819|6.631456|4.607383|3.833515|4.124963|44.373229|9.300841|0.197874|4.512017|6.090560|4.416871|3.430678|2.849824|2.808034|3.326549|5.573933|5.870936|0.139970|2.309607|3.722944|2.994266|1.887872|1.800296|1.806135|1.652977|1.475587|1.467432|1.575176|2.624613|1.848722|1.993330|3.476519|2.040825|1.890523|0.500000| |17.616077|8.704929|0.216428|5.501995|4.244618|3.366227|3.343331|31.079665|8.929798|0.157911|4.523144|6.977634|4.586645|3.704878|2.951376|2.772056|3.117955|5.034040|5.470052|0.120210|2.273734|3.741863|2.876287|1.822088|1.704758|1.696229|1.576494|1.415649|1.415970|1.504582|2.445381|1.739425|1.849095|3.165999|1.834304|1.729543|0.299597|0.500000| |17.613284|8.977401|0.209620|7.187963|5.439370|4.272091|4.243571|39.764971|7.489554|0.142253|4.116126|4.795476|3.527626|2.944079|2.453389|2.355352|2.649019|4.413489|4.454011|0.099056|1.985940|3.278692|2.557807|1.644559|1.568118|1.581053|1.473579|1.327318|1.315630|1.393497|2.249337|1.589736|1.689463|2.949183|1.723359|1.621039|0.303086|0.303301|0.500000| |4.761349|6.663744|0.209164|8.902173|17.724849|8.601976|5.739551|37.640140|6.735453|0.122906|5.204610|3.741572|3.052371|2.755387|2.339160|2.197168|2.347240|3.860716|3.761199|0.077926|1.892266|3.197577|2.407652|1.567556|1.499912|1.563682|1.499443|1.339167|1.295334|1.338968|2.083433|1.435752|1.473915|2.587080|1.546273|1.506671|0.112287|0.113209|0.137795|0.500000| |3.363208|4.031031|0.108930|5.717780|8.589154|17.764979|8.920583|37.697668|4.657131|0.094715|3.555840|2.712525|2.382062|2.164035|1.933653|1.883336|2.031460|3.463666|3.125202|0.065897|1.669933|2.810436|2.180689|1.442387|1.413560|1.493333|1.430412|1.283693|1.229308|1.270819|1.970842|1.350148|1.387960|2.484537|1.499405|1.457142|0.088142|0.080212|0.098877|0.201952|0.500000| |3.429084|3.835348|0.094347|5.412607|5.689302|8.763555|17.789685|55.505971|4.665376|0.103289|3.320163|2.726022|2.448455|2.159582|1.965502|1.981710|2.216630|3.899981|3.390370|0.074060|1.758793|2.900483|2.349200|1.547578|1.544277|1.636432|1.533733|1.371174|1.312457|1.377333|2.195467|1.495734|1.560550|2.844891|1.737549|1.656392|0.097935|0.079827|0.098466|0.122603|0.203463|0.500000| |4.623246|6.851982|0.217126|5.535383|5.028140|3.821959|3.485093|28.373389|12.322186|0.181812|17.639943|7.042247|5.774567|5.385005|4.031211|3.473621|3.563024|5.377067|6.038720|0.113275|2.788262|4.713853|3.346883|2.094321|1.924552|2.000363|1.923102|1.674681|1.625070|1.675773|2.628710|1.789268|1.804168|3.076426|1.845988|1.834907|0.112727|0.123792|0.110071|0.147056|0.093403|0.082128|0.500000| |4.090882|5.538939|0.145903|4.897351|4.231553|3.530952|3.460755|29.202178|12.273282|0.226121|17.695905|7.040351|7.365403|6.499493|5.071196|4.540889|4.794783|7.003606|8.227046|0.146417|3.479146|5.675367|4.146465|2.510435|2.303682|2.436635|2.308390|1.955445|1.879287|1.952832|3.144773|2.086673|2.090209|3.564693|2.184005|2.187863|0.109178|0.107328|0.095996|0.113096|0.085835|0.083679|0.299506|0.500000| |4.602923|7.148069|0.187039|7.504174|6.706521|5.164763|4.773419|38.838749|12.304747|0.223679|17.710833|5.587520|4.836317|4.215544|3.468894|3.236327|3.501536|5.518132|5.836863|0.115547|2.651969|4.386717|3.297785|2.070459|1.954999|2.074541|1.973336|1.705125|1.632545|1.693000|2.695501|1.807620|1.833109|3.188444|1.948170|1.924843|0.118472|0.112631|0.112050|0.172767|0.119903|0.108509|0.299085|0.299698|0.500000| |5.947000|6.849325|0.200257|4.557732|3.773265|2.999012|2.903224|25.433784|12.349480|0.181224|7.012557|17.649283|8.917563|7.230658|4.688626|3.941314|4.162680|6.086639|7.751172|0.145240|3.018672|5.013877|3.591345|2.208540|1.991351|1.988769|1.871155|1.649808|1.645913|1.729620|2.781753|1.946326|2.004847|3.348579|1.960258|1.908178|0.143081|0.190681|0.128280|0.105620|0.073234|0.070129|0.212726|0.172249|0.143683|0.500000| |7.662312|7.011654|0.166808|4.720969|3.646480|3.002225|3.065864|28.944546|12.334099|0.222332|5.607727|17.670606|8.956005|5.868148|4.300603|4.012795|4.749900|7.169034|9.724655|0.211500|3.050317|4.871039|3.766267|2.289222|2.095393|2.069393|1.895795|1.672912|1.680418|1.803189|3.019490|2.127330|2.257962|3.787904|2.209963|2.090112|0.212760|0.246826|0.149183|0.096058|0.072020|0.074627|0.144019|0.144033|0.126232|0.301431|0.500000| |3.426753|3.868224|0.110899|3.128802|2.788601|2.371097|2.312823|19.114718|6.940231|0.123001|5.350212|6.926695|9.053985|17.758080|8.711748|5.602179|4.866260|6.628732|7.795376|0.127265|4.118189|7.150642|4.476022|2.700125|2.318054|2.303960|2.212339|1.926137|1.928428|1.995593|3.123131|2.164027|2.146164|3.496029|2.050066|2.067722|0.090099|0.102383|0.081084|0.078541|0.059912|0.057816|0.161494|0.166229|0.114731|0.217027|0.148143|0.500000| |2.504432|2.723492|0.075095|2.387861|2.170810|1.945037|1.942555|15.698565|4.658973|0.091670|3.616992|4.072076|5.683463|8.738160|17.753801|9.184426|5.609942|7.609711|6.870321|0.111115|7.444203|14.731703|6.684100|3.889795|3.061021|2.981647|2.906932|2.479153|2.517101|2.577168|3.925142|2.678357|2.523556|3.986866|2.343210|2.466579|0.069064|0.072485|0.061192|0.060000|0.049943|0.049993|0.100201|0.118923|0.085487|0.111220|0.098917|0.210597|0.500000| |2.212405|2.291800|0.059417|2.135983|1.909049|1.802135|1.901255|15.587072|3.777010|0.082902|2.711535|3.013279|3.851306|3.836360|4.869399|7.367023|7.461473|16.429569|6.592945|0.122363|9.388823|10.822466|25.989423|9.059288|7.358248|6.102020|4.518973|3.635624|3.837761|4.702048|11.113129|6.203151|5.392317|7.952591|5.009022|5.648530|0.065345|0.061460|0.054819|0.050508|0.046082|0.050621|0.068981|0.086283|0.069312|0.074780|0.081184|0.088646|0.120366|0.500000| |1.738415|1.824299|0.048791|1.721290|1.592732|1.513155|1.560842|12.260422|2.910486|0.061488|2.193471|2.287175|2.786565|3.016633|3.876356|4.706083|3.892969|6.996889|4.167742|0.076994|7.433680|13.626052|12.606621|17.711211|8.738556|7.054097|7.079750|5.820149|6.704320|6.738347|7.678174|4.725308|3.608213|5.542487|3.321629|4.126165|0.049867|0.048619|0.044015|0.043001|0.039495|0.041791|0.057936|0.069097|0.056862|0.059792|0.060473|0.074896|0.111642|0.181935|0.500000| |1.744395|1.790112|0.047632|1.674200|1.535499|1.456182|1.510620|12.000089|2.829463|0.059963|2.067302|2.266010|2.743051|2.902262|3.642790|4.494546|3.923468|7.330132|4.177277|0.078618|6.584890|10.881732|12.441250|17.569883|8.750151|5.497012|4.766006|4.423316|5.670744|7.097184|9.355670|6.808798|4.748374|6.668510|3.749846|4.520937|0.050481|0.049169|0.044137|0.041335|0.037875|0.040473|0.054630|0.063994|0.053369|0.058977|0.061329|0.071689|0.101823|0.198910|0.306678|0.500000| |1.645348|1.724510|0.045221|1.696282|1.576231|1.547874|1.637992|12.688803|2.692150|0.058841|2.014117|1.998187|2.310567|2.310537|2.664694|3.191532|3.187766|6.386359|3.594023|0.070729|3.766790|6.013152|6.524964|5.505427|8.835165|17.582607|9.016563|6.957638|5.791675|6.917617|9.551296|4.712118|3.776557|6.826158|4.779592|7.450806|0.048089|0.044757|0.042209|0.041730|0.040523|0.044933|0.051744|0.062356|0.054377|0.051192|0.053692|0.057657|0.071451|0.136595|0.142174|0.123214|0.500000| |1.895038|2.014006|0.052599|1.960231|1.801942|1.747086|1.845251|14.527003|3.239449|0.071198|2.446502|2.416211|2.896407|2.911729|3.474186|4.385710|4.316185|8.623426|4.607447|0.088201|5.314425|7.951109|9.593426|6.929580|8.780778|17.548690|8.785016|5.489155|4.829804|5.511438|9.558754|4.611567|3.824320|6.569206|4.579343|6.251439|0.055359|0.051538|0.047958|0.047632|0.045323|0.049997|0.062110|0.077876|0.065170|0.061166|0.063917|0.070896|0.091391|0.200304|0.177241|0.139878|0.303681|0.500000| |1.583143|1.695437|0.045147|1.672000|1.580241|1.547119|1.607306|12.207228|2.654072|0.056939|2.061995|1.953715|2.258792|2.337593|2.719416|3.104150|2.905262|5.386617|3.364380|0.064510|3.699537|6.382822|5.684308|4.689525|5.445896|8.893377|17.534809|8.832712|5.500820|4.855907|5.602839|3.216815|2.696387|4.698074|3.054422|3.913903|0.045429|0.043122|0.040717|0.042332|0.040871|0.043848|0.053639|0.064561|0.055855|0.050918|0.051335|0.059428|0.075537|0.108525|0.144598|0.105298|0.220674|0.214147|0.500000| |1.645608|1.757841|0.047078|1.698368|1.594569|1.535976|1.583233|12.180776|2.784935|0.059089|2.159310|2.105226|2.496931|2.664085|3.249559|3.750691|3.282673|5.919271|3.689956|0.069087|4.932963|8.950765|7.512979|6.740994|6.572270|8.749284|17.544867|8.825451|6.704856|5.606070|6.097597|3.564229|2.891725|4.794105|3.011957|3.811380|0.047013|0.045355|0.042015|0.043004|0.040400|0.042712|0.056726|0.068266|0.057256|0.055151|0.055047|0.067345|0.092819|0.130150|0.249308|0.142102|0.174627|0.210912|0.304945|0.500000| |1.378577|1.444250|0.038521|1.419476|1.342396|1.318517|1.372692|10.415551|2.213497|0.047312|1.677049|1.650967|1.875854|1.927290|2.210071|2.502067|2.381241|4.503888|2.789077|0.054458|2.985144|5.203765|4.729947|4.300424|5.561385|6.804107|8.869725|17.499647|8.864944|6.734367|5.688618|3.465959|2.790209|4.895098|3.062970|4.051946|0.039698|0.037806|0.035738|0.036023|0.034963|0.037675|0.044081|0.051269|0.045373|0.043299|0.044240|0.049473|0.061678|0.091763|0.126309|0.105087|0.205895|0.140114|0.216977|0.173846|0.500000| |1.362061|1.436472|0.038671|1.402559|1.333319|1.299904|1.338351|10.120524|2.207969|0.046630|1.694467|1.657539|1.892691|1.989715|2.310159|2.557665|2.342395|4.287606|2.756012|0.052998|3.114411|5.718808|4.697064|4.296347|4.754682|5.490895|8.809186|17.543142|8.819495|5.474242|4.791798|3.028208|2.469060|4.201696|2.566108|3.219103|0.038856|0.037557|0.035279|0.036077|0.034562|0.036491|0.045020|0.052021|0.045582|0.043930|0.044008|0.051580|0.066162|0.087135|0.139397|0.105776|0.141794|0.122981|0.210498|0.215285|0.303453|0.500000| |1.315244|1.360391|0.036496|1.316502|1.241028|1.206513|1.248641|9.546576|2.075979|0.043914|1.553341|1.584531|1.804827|1.878972|2.176286|2.442181|2.272456|4.249275|2.656099|0.051644|2.995236|5.392233|4.722707|4.663647|5.437045|4.874557|5.498990|8.829081|17.543526|8.867780|5.553123|3.806342|2.929115|4.869487|2.834265|3.595647|0.037773|0.036524|0.034083|0.033512|0.031960|0.034061|0.041327|0.047152|0.041494|0.041915|0.042787|0.048509|0.061791|0.088909|0.137607|0.127304|0.130038|0.106832|0.123507|0.138020|0.216438|0.210780|0.500000| |1.438626|1.497388|0.040271|1.434331|1.346620|1.296467|1.335631|10.287536|2.317432|0.048795|1.744978|1.789358|2.080674|2.210501|2.644560|2.991874|2.666853|4.888636|3.051314|0.058208|3.906846|7.304043|6.137623|6.692757|6.565577|5.614342|6.722039|8.849333|17.524101|8.798715|6.057131|4.042824|3.067358|4.907346|2.872161|3.615827|0.041168|0.040132|0.037003|0.036466|0.034211|0.036146|0.046523|0.053608|0.046104|0.047379|0.047886|0.056733|0.076431|0.108155|0.227997|0.178357|0.132170|0.124757|0.138270|0.194428|0.173974|0.216050|0.304875|0.500000| |1.480131|1.511317|0.040180|1.444993|1.340937|1.294439|1.350139|10.536916|2.326797|0.049600|1.702749|1.808086|2.091914|2.151910|2.526851|2.957243|2.795868|5.402928|3.163228|0.061740|3.719146|6.322280|6.420064|6.986472|8.757104|5.510072|4.842057|5.492823|8.863786|17.560697|9.239347|7.139102|4.569640|6.995494|3.880634|5.076555|0.042961|0.041299|0.038038|0.036000|0.033956|0.036676|0.044965|0.051781|0.044976|0.047253|0.049413|0.054456|0.070182|0.123200|0.168282|0.217116|0.140707|0.123019|0.106883|0.125664|0.139063|0.123452|0.214431|0.215666|0.500000| |1.453277|1.492273|0.039478|1.448285|1.348787|1.316423|1.382217|10.706774|2.289240|0.049257|1.684379|1.741609|1.992916|2.017815|2.325423|2.720080|2.655108|5.230349|3.037784|0.060005|3.286235|5.476184|5.645510|5.516689|8.863337|6.854324|5.663726|6.749174|8.867698|17.517600|9.565353|6.054138|4.236115|7.243469|4.344641|6.362213|0.042338|0.040109|0.037497|0.036015|0.034605|0.037846|0.044106|0.051201|0.045057|0.045258|0.047509|0.051071|0.063723|0.113810|0.138164|0.144611|0.204585|0.140640|0.127408|0.130246|0.197712|0.138808|0.217710|0.173682|0.304119|0.500000| |1.581144|1.585501|0.041619|1.516011|1.390189|1.345953|1.422361|11.258730|2.427484|0.052467|1.729696|1.888714|2.163207|2.146361|2.449360|2.918035|2.968876|6.076206|3.370967|0.067809|3.402687|5.422607|5.960631|5.209950|6.600292|4.533142|3.578952|3.624142|4.448277|6.840631|12.211854|17.476056|8.940506|12.647815|5.968907|7.157190|0.046637|0.044008|0.040590|0.036972|0.035077|0.038773|0.045209|0.052063|0.045755|0.048654|0.052711|0.053719|0.065563|0.129671|0.116124|0.157541|0.124939|0.112098|0.085428|0.092326|0.099358|0.084672|0.114294|0.112584|0.225236|0.194330|0.500000| |1.743104|1.749104|0.045998|1.642999|1.495148|1.427999|1.500218|12.020243|2.722029|0.058494|1.932046|2.171427|2.558509|2.575075|3.035730|3.728379|3.680119|7.448463|4.013797|0.078983|4.555854|7.057703|8.374355|7.276714|7.171213|4.600536|3.676683|3.529141|4.350035|6.203063|12.350041|17.613400|8.958066|10.206580|5.068690|5.729917|0.051271|0.049006|0.044261|0.039900|0.037025|0.040458|0.050626|0.058692|0.050283|0.055839|0.060437|0.063545|0.081118|0.178016|0.147006|0.256134|0.115310|0.119320|0.086212|0.100587|0.091362|0.083960|0.106552|0.120086|0.207159|0.148052|0.301855|0.500000| |1.749876|1.709244|0.044486|1.614625|1.460004|1.404874|1.494088|12.060179|2.597299|0.056384|1.792220|2.055453|2.325119|2.241826|2.481200|2.937234|3.159820|6.597744|3.678923|0.076231|3.162700|4.931150|5.207061|3.871242|4.127475|3.247675|2.653949|2.563920|2.924382|3.786641|7.667297|8.858353|17.601494|16.921885|5.905140|5.056821|0.052350|0.049050|0.044770|0.038654|0.036333|0.040577|0.046755|0.053190|0.047093|0.052491|0.058963|0.055816|0.064770|0.119635|0.088643|0.117308|0.088338|0.088232|0.066169|0.071193|0.069868|0.062767|0.075944|0.078469|0.116256|0.104055|0.218105|0.213773|0.500000| |2.054247|2.016918|0.051889|1.889962|1.683772|1.608816|1.720986|14.173772|3.141891|0.069225|2.145697|2.506671|2.920434|2.758189|3.088476|3.855455|4.406134|10.014955|4.866103|0.101340|4.042628|5.919330|6.922566|4.603652|4.743195|3.778884|2.964955|2.711629|2.994686|3.849771|9.544869|8.866777|17.491020|16.556668|7.300519|5.907773|0.062107|0.057366|0.051728|0.044287|0.041208|0.046416|0.055179|0.064494|0.055858|0.062617|0.071899|0.066766|0.078038|0.176470|0.101653|0.131956|0.099686|0.108380|0.073993|0.080414|0.072809|0.065974|0.075006|0.081221|0.111447|0.102556|0.174384|0.216957|0.299947|0.500000| |1.792270|1.792556|0.045858|1.768531|1.605005|1.590682|1.737024|13.866172|2.719601|0.061001|1.905534|2.021226|2.242406|2.098965|2.267177|2.691744|3.054615|6.701379|3.631228|0.077415|2.795354|4.305861|4.609093|3.315417|4.090279|3.903524|2.991419|2.765308|2.821267|3.541681|7.681917|5.089425|5.905647|16.927995|17.599705|8.862008|0.054304|0.048427|0.046200|0.041695|0.041127|0.048245|0.048408|0.056754|0.051667|0.050721|0.057068|0.052146|0.058255|0.110344|0.079498|0.086835|0.120295|0.110363|0.078968|0.075310|0.080111|0.066447|0.072342|0.071461|0.093080|0.107743|0.133819|0.111007|0.132440|0.147697|0.500000| |2.096112|2.099485|0.053206|2.036805|1.815405|1.771999|1.936600|15.896547|3.272712|0.074376|2.262422|2.468835|2.820207|2.594536|2.834485|3.517976|4.232866|10.234883|4.798692|0.103047|3.572972|5.242909|6.072606|4.014290|4.703362|4.369149|3.235575|2.849119|2.923838|3.684207|9.548194|5.923244|7.302661|16.576005|17.494853|8.894751|0.064093|0.056767|0.053068|0.047007|0.045284|0.053009|0.056813|0.068309|0.060402|0.060775|0.069806|0.062883|0.070957|0.158803|0.092925|0.103109|0.124189|0.132388|0.084077|0.083889|0.079298|0.068456|0.072786|0.076213|0.097182|0.104574|0.135908|0.132003|0.147776|0.217584|0.299943|0.500000| |1.800945|1.857730|0.047942|1.828480|1.671735|1.646000|1.773018|14.018033|2.896405|0.064594|2.101014|2.148477|2.468868|2.376995|2.676029|3.277626|3.556390|7.729868|3.995902|0.081338|3.623631|5.498222|6.392662|4.763690|6.918619|7.650940|4.824118|4.108795|3.977300|5.169177|12.363519|5.734265|5.075489|10.214120|9.035379|17.657263|0.053634|0.048725|0.046037|0.043727|0.042673|0.048813|0.053246|0.064409|0.056727|0.054061|0.058836|0.058515|0.069368|0.152148|0.112845|0.113402|0.263991|0.215106|0.124796|0.113781|0.118996|0.093197|0.095846|0.097327|0.121350|0.156469|0.144014|0.127076|0.110945|0.132948|0.214652|0.221394|0.500000| 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