Version2.0 2020-07-17T17:13:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 31-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(c(c3)OCC)OCC)CCC[NH+](C)C)[O-] C08902372 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(c(c3)OCC)OCC)CCC[NH+](C)C)[O-] C01[X(C28H36N2O6)] 210 C1 612 CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OCC)OCC)CCC[NH+](C)C CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OCC)OCC)CCC[NH+](C)C CCOc1ccc(cc1)C(=O)C2=C([O-])C(=O)N(CCC[NH+](C)C)[C@@H]2c3ccc(OCC)c(OCC)c3 InChIKey=HNAZQNZOQFWMGB-RUZDIDTESA-N InChI=1S/C28H36N2O6/c1-6-34-21-13-10-19(11-14-21)26(31)24-25(30(28(33)27(24)32)17-9-16-29(4)5)20-12-15-22(35-7-2)23(18-20)36-8-3/h10-15,18,25,32H,6-9,16-17H2,1-5H3/t25-/m1/s1 InChI=1/C28H36N2O6/c1-6-34-21-13-10-19(11-14-21)26(31)24-25(30(28(33)27(24)32)17-9-16-29(4)5)20-12-15-22(35-7-2)23(18-20)36-8-3/h10-15,18,25,32H,6-9,16-17H2,1-5H3/t25-/m1/s1/f/h32h,29H CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(c(c3)OCC)OCC)CCC[NH+](C)C)[O-] C01[X(C28H36N2O6)] 210 C01 612 CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OCC)OCC)CCC[NH+](C)C CCO[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)[C]([N]([C@@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)OCC)CCC[NH](C)C)[O])=O CCO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@@H]([C]3[CH][CH][C](OCC)[C]([CH]3)OCC)N(CCC[NH](C)C)[C]([O])C2=O InChIKey=YNOOAEKXTSAWHE-RUZDIDTESA-N InChI=1S/C28H36N2O6/c1-6-34-21-13-10-19(11-14-21)26(31)24-25(30(28(33)27(24)32)17-9-16-29(4)5)20-12-15-22(35-7-2)23(18-20)36-8-3/h10-15,18,25,29H,6-9,16-17H2,1-5H3/t25-/m1/s1 InChI=1/C28H36N2O6/c1-6-34-21-13-10-19(11-14-21)26(31)24-25(30(28(33)27(24)32)17-9-16-29(4)5)20-12-15-22(35-7-2)23(18-20)36-8-3/h10-15,18,25,29H,6-9,16-17H2,1-5H3/t25-/m1/s1 4041.6902522832 -1639.2596082 1-A 20546.4127 133 479 612 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888.98 932.96 974.09 983.38 992.19 1014.60 1116.34 1142.76 1158.01 1174.26 1211.66 1229.18 1236.66 1249.64 1284.28 1289.47 1294.59 1296.77 1300.12 1306.48 1324.08 1337.09 1349.60 1377.12 1387.19 1422.78 1429.56 1459.26 1459.81 1473.17 1501.37 1526.94 1535.35 1545.85 1570.86 1587.60 1595.89 1613.85 1650.09 1659.22 1673.04 1687.49 1692.06 1706.16 1720.18 1727.24 1765.44 1782.72 1795.27 1803.68 1814.68 1839.30 1848.97 1863.25 1871.25 1871.63 1872.05 1876.11 1882.41 1895.08 1923.64 1960.29 1977.83 1988.88 1995.67 2015.11 2038.07 2058.02 2058.81 2061.21 2067.65 2076.93 2086.26 2088.92 2122.67 2143.83 2179.08 2209.78 2222.42 2222.43 2224.60 2232.41 2241.96 2256.92 2282.36 2282.95 2282.98 2284.81 2299.92 2326.54 2331.11 2338.05 2342.63 2343.52 2343.54 2344.04 2351.21 2364.90 2366.08 2367.03 2367.62 2371.16 2374.20 2386.71 2414.39 2416.93 2419.75 2436.71 2438.21 2458.76 2510.38 2544.66 2575.87 2605.10 2614.91 2629.53 2650.85 2800.64 4316.47 4589.79 4590.56 4595.91 4598.93 4624.20 4625.44 4626.15 4632.33 4651.38 4654.52 4665.16 4672.57 4673.67 4681.28 4695.91 4702.18 4716.78 4718.56 4719.60 4740.72 4741.85 4743.16 4755.67 4764.26 4812.28 4821.53 4833.71 4836.20 4862.50 4863.92 4866.06 4882.74 4885.33 4894.82 4901.01 0.653013 0.687839 0.688783 0.581217 -1638.606595 -1638.571770 -1638.570826 -1638.678391 3.607748D-04 MUNgauss RevisionA2.0 retrievium 17-Jul-2020 DUDE CCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(c(c3)OCC)OCC)CCC[NH+](C)C)[O-] C08902372 RHF 6-31G(d) (6D,10F) C1 496.257337 |X|Y|Z| 79.468621 107.078086 52.585690 76.487057 18 6 7 17 1 |36.858105| |12.569508|36.858105| |8.087549|13.586245|73.516695| |5.227610|7.979335|25.050252|36.858105| |4.087067|5.246854|14.550765|13.657094|36.858105| |3.200735|3.981183|9.412379|7.932451|13.852404|36.858105| |2.965835|3.767150|8.161681|6.802396|7.890030|13.644233|36.858105| |3.334815|4.496228|9.232515|7.945363|6.915934|8.008571|13.795873|36.858105| |4.397934|6.693852|13.976249|13.763505|7.935371|6.880806|7.858195|13.672963|36.858105| |2.401129|2.907606|5.981453|4.415484|5.028771|7.585332|12.568522|7.487058|4.975413|36.858105| |2.230379|2.635842|5.421168|3.854070|4.527698|6.607903|8.188359|5.494337|4.102158|15.787390|73.516695| |2.183421|2.614240|5.178209|3.659672|3.908338|5.160117|7.479927|6.086937|4.249029|13.178878|14.419576|36.858105| |1.890910|2.210456|4.283939|2.902160|3.067812|3.834292|4.940928|4.325735|3.292575|7.554477|11.506978|13.588306|36.858105| |1.787666|2.072435|3.937862|2.605855|2.680107|3.187318|3.949212|3.718462|2.964824|5.094718|7.721446|8.186335|12.398437|36.858105| |1.612203|1.842029|3.456700|2.237686|2.286445|2.649702|3.160359|3.031379|2.512598|3.895760|6.251781|5.417270|7.687640|15.517020|73.516695| |1.941601|2.273942|4.316488|2.874145|2.909985|3.418528|4.280072|4.162881|3.317471|5.104629|7.273650|8.180227|8.143512|14.308685|15.004729|53.358707| |2.246359|2.697258|5.262218|3.662102|3.753028|4.603560|6.214612|5.825913|4.310491|7.278376|9.134098|12.553578|7.915663|8.149627|9.640951|17.582884|36.858105| |2.455740|3.015918|5.776017|4.053835|3.918693|4.587730|6.340128|6.958696|5.088284|6.343943|8.085455|8.710911|6.011110|6.224831|8.153405|12.503032|17.530773|0.500000| |2.277130|2.690159|5.365705|3.671332|3.908393|4.704804|5.553637|4.935886|4.012916|5.840082|7.959199|7.370648|5.421290|5.578776|7.531214|10.491013|12.470353|0.249876|36.858105| |2.031680|2.334759|4.673270|3.107199|3.433486|4.141564|4.519462|3.847997|3.242964|5.074929|7.594025|6.070353|5.090674|5.174357|7.332978|8.429727|7.510254|0.156157|13.825532|36.858105| |1.985412|2.233708|4.483181|2.888914|3.217932|3.692289|3.734910|3.250077|2.897502|3.915141|6.176758|4.268090|3.729778|3.791743|5.761973|5.943857|4.991338|0.117014|7.921513|13.698454|36.858105| |2.154357|2.410903|4.844774|3.062911|3.356738|3.647467|3.581091|3.235424|3.011364|3.485088|5.458319|3.669211|3.144968|3.208036|4.943298|5.139289|4.400380|0.111364|6.799437|7.899771|13.792928|36.858105| |2.467108|2.825502|5.668530|3.625428|3.823452|4.039281|4.055936|3.828040|3.621390|3.715904|5.599412|3.912691|3.218677|3.295786|4.996819|5.516069|4.992914|0.134682|7.860086|6.862559|7.941042|13.576968|36.858105| |2.548867|3.026241|6.039999|4.065275|4.179439|4.627936|5.100028|4.904242|4.350319|4.649737|6.577591|5.155044|3.978401|4.094822|5.932075|7.346968|7.521826|0.207608|13.648637|7.993469|6.924491|7.924161|13.795911|36.858105| |2.638044|2.957401|5.840847|3.547293|3.612366|3.561212|3.469610|3.416894|3.444532|3.083709|4.761400|3.156378|2.660925|2.718977|4.234640|4.430163|3.849966|0.109222|5.172473|4.619790|5.290322|8.154354|14.117293|7.886463|73.516695| |3.140878|3.575861|6.904990|4.076533|3.875628|3.617274|3.547134|3.704867|3.965811|3.014897|4.625173|3.034814|2.538073|2.572841|4.013584|4.183078|3.667880|0.110237|4.499351|3.800461|3.994133|5.252336|7.996263|6.696228|24.131278|36.858105| |3.156025|3.364563|6.304423|3.466303|3.291848|2.988220|2.857862|2.973649|3.262156|2.469688|3.908776|2.453703|2.114566|2.137279|3.409525|3.368235|2.839617|0.084064|3.336333|2.987825|3.211816|4.099591|5.242165|4.401234|14.385274|12.569708|36.858105| |2.048701|2.231655|4.448236|2.712924|2.958269|3.093042|2.950858|2.710992|2.606937|2.845769|4.602638|2.924732|2.584910|2.629406|4.175660|4.077505|3.357117|0.087410|4.592842|5.183809|7.871892|14.129081|8.159077|5.287764|13.071920|4.795753|4.154000|73.516695| |1.819074|1.955927|3.881525|2.350797|2.590296|2.735722|2.597593|2.359287|2.254866|2.578554|4.294611|2.637547|2.404029|2.430982|3.932507|3.642296|2.908877|0.074659|3.776678|4.503831|6.706669|7.999065|5.238596|3.982868|8.489278|3.553980|3.239432|24.142952|36.858105| |1.743565|1.835964|3.604448|2.126379|2.310938|2.368348|2.228750|2.064276|2.018713|2.178498|3.666487|2.201263|2.023949|2.044934|3.356770|3.035881|2.400047|0.063102|2.970035|3.337867|4.403941|5.237049|4.081974|3.199196|7.334033|3.230135|3.152771|14.388207|12.571024|36.858105| |1.841169|2.125622|3.958922|2.558102|2.542256|2.857987|3.398173|3.430702|2.911417|3.746233|5.586594|5.104205|5.094764|7.781407|11.993598|17.965667|7.418433|0.187281|6.190442|5.215501|4.073186|3.681277|3.978460|5.042352|5.841184|3.091857|2.512118|5.308673|2.652524|2.237059|36.858105| |1.829430|2.111534|3.827686|2.435097|2.344953|2.563098|3.043444|3.241436|2.825100|3.228613|4.885273|4.140466|4.133117|5.690353|9.653461|10.310244|5.458721|0.160602|4.476507|3.754881|3.132566|2.978551|3.303225|4.069031|5.153657|2.862818|2.378478|4.475284|2.243309|1.953723|12.348753|36.858105| |1.628861|1.854457|3.339752|2.098485|2.031893|2.215444|2.594790|2.732045|2.404978|2.806350|4.400270|3.508393|3.754864|5.127076|10.011286|7.629028|4.125910|0.116914|3.431830|3.062409|2.612327|2.455971|2.633583|3.102031|4.189557|2.327629|1.998217|3.791584|1.952254|1.723697|7.275639|12.442793|36.858105| |1.590352|1.814406|3.288611|2.083642|2.036506|2.254729|2.673468|2.777008|2.394127|2.996804|4.768214|3.791659|4.355698|5.998079|12.913684|7.650905|4.114536|0.113222|3.277404|2.975864|2.498587|2.302007|2.432238|2.868910|3.842351|2.132173|1.838498|3.553546|1.853323|1.633342|5.946013|7.421873|12.754566|53.358707| |1.596597|1.823786|3.350997|2.142641|2.128131|2.397007|2.856333|2.886334|2.444711|3.312460|5.268993|4.357402|5.335351|8.307065|21.336662|9.394778|4.655062|0.121221|3.643595|3.368334|2.761555|2.482432|2.584692|3.066023|4.006059|2.187924|1.872825|3.789549|1.985842|1.729146|6.784409|7.002884|9.253948|24.884107|0.500000| |1.708630|1.972776|3.549784|2.266232|2.182319|2.414572|2.927353|3.132200|2.667950|3.255650|5.144672|4.045612|4.524872|5.526900|10.355457|7.090237|4.203043|0.121262|3.214670|2.838393|2.376957|2.216370|2.382699|2.848812|3.793760|2.149832|1.851348|3.420354|1.772417|1.569634|4.934873|6.108370|7.634408|17.475453|0.259467|36.858105| |1.421182|1.597927|2.884205|1.800702|1.768122|1.938508|2.241653|2.304941|2.031183|2.496949|4.099639|3.018850|3.486550|4.420261|9.852319|5.472436|3.154007|0.086125|2.649386|2.489452|2.152603|1.989481|2.066795|2.361920|3.315813|1.836337|1.616061|3.134961|1.661152|1.481675|4.245739|4.941546|7.750440|17.503791|0.259715|7.792996|36.858105| |1.750636|2.019802|3.896998|2.595453|2.758720|3.396268|4.164222|3.658630|2.887122|6.110978|10.969236|7.861186|15.752421|8.029492|11.822117|7.513751|5.279220|0.122284|4.093547|4.044672|3.165449|2.696442|2.710071|3.203442|4.087051|2.201995|1.877907|4.060006|2.170625|1.853934|3.986518|3.417732|3.287982|5.354985|0.131768|4.118284|3.347911|73.516695| |17.548662|8.866125|10.253803|4.235081|3.384597|2.773342|2.644016|3.000407|3.843030|2.189971|3.620796|2.024596|1.775181|1.694872|2.739270|2.501064|2.092680|0.063786|2.100381|1.876143|1.829722|1.977554|2.256476|2.338041|4.293078|2.868917|2.914041|3.353235|1.682679|1.620151|1.760021|1.772778|1.589405|2.106122|0.042841|1.665492|1.389498|2.931958|0.500000| |17.578613|8.864931|12.953089|4.886988|4.028495|3.151133|2.864960|3.139087|4.020460|2.340141|3.934201|2.099455|1.830311|1.712716|2.753485|2.500864|2.118320|0.063468|2.140710|1.936229|1.893463|2.031753|2.282824|2.351341|4.277343|2.777686|2.779955|3.448029|1.744696|1.675456|1.729389|1.708792|1.535688|2.059880|0.042347|1.626759|1.360311|3.042961|0.300358|0.500000| |17.574729|8.861200|12.960478|4.865504|3.991656|3.124928|2.851523|3.132244|4.016914|2.325144|3.834234|2.130170|1.844925|1.756498|2.818082|2.611449|2.218299|0.066874|2.299933|2.065305|2.050767|2.262309|2.596936|2.617948|5.062950|3.434019|3.591473|3.876035|1.924740|1.862498|1.833733|1.807971|1.601807|2.113172|0.043422|1.649092|1.388281|3.026220|0.300333|0.301086|0.500000| |8.846262|17.539580|16.543372|7.126562|4.818821|3.837333|3.759478|4.610601|6.796142|2.932018|4.759237|2.623937|2.235746|2.080068|3.295809|3.070397|2.654168|0.082717|2.568734|2.231385|2.103880|2.226484|2.574400|2.808302|4.678930|3.094746|2.876308|3.641721|1.815795|1.697609|2.092265|2.100496|1.865307|2.511478|0.051303|2.036037|1.627974|3.661002|0.212413|0.212143|0.173365|0.500000| |8.850024|17.526754|16.534597|7.052088|4.751463|3.787472|3.727146|4.586936|6.775131|2.901444|4.583442|2.683750|2.261952|2.159515|3.407758|3.281582|2.858345|0.090693|2.857260|2.434788|2.325327|2.539853|3.051586|3.298238|5.767384|4.093808|3.805134|4.155606|2.020625|1.892302|2.284967|2.293386|1.987582|2.609864|0.053245|2.080361|1.676544|3.631098|0.212670|0.173427|0.212023|0.301183|0.500000| |4.117483|4.870847|13.486813|8.951624|17.731336|8.900417|5.612839|4.975518|5.662114|4.095779|6.891121|3.294749|2.686041|2.376418|3.665072|3.476124|3.181498|0.090626|3.397634|3.110628|3.027198|3.197511|3.534905|3.654173|6.113040|3.640886|3.237708|5.186486|2.590966|2.353063|2.272746|2.097897|1.837963|2.500792|0.053278|1.947546|1.615991|4.372234|0.093243|0.116440|0.114989|0.121308|0.119555|0.500000| |2.808010|3.327869|7.605477|5.643807|8.957949|17.738986|8.934296|5.687444|4.958114|7.110783|12.593233|4.874139|3.778771|3.099636|4.623465|4.410341|4.215274|0.111014|4.451691|4.227914|3.843883|3.682860|3.846122|4.216156|5.960373|3.269620|2.760311|5.612318|2.868142|2.463038|2.710859|2.393502|2.096402|2.922235|0.064018|2.264633|1.866926|6.095784|0.068265|0.077931|0.077147|0.089148|0.087921|0.214154|0.500000| |2.979422|3.902193|7.452424|5.662039|4.974099|5.672660|8.954163|17.709952|8.944860|6.918980|9.064652|6.502077|4.737347|4.147800|5.971513|6.339509|6.313275|0.226535|4.793222|3.702447|3.067870|3.008247|3.527882|4.589414|5.584111|3.384325|2.739379|4.486071|2.212798|1.939132|3.783213|3.691618|3.104421|4.346546|0.091261|3.742557|2.592599|7.014359|0.076664|0.077666|0.077532|0.113855|0.113410|0.107906|0.124710|0.500000| |4.669935|7.403635|12.463676|8.872658|5.630141|4.959420|5.628803|8.922842|17.751724|4.072832|6.119098|3.694756|2.983286|2.767948|4.246512|4.220899|3.846509|0.128938|3.532211|2.876385|2.593737|2.712358|3.260461|3.864279|5.659994|3.756677|3.169440|4.237868|2.069520|1.876192|2.800846|2.817156|2.412474|3.240390|0.066338|2.682720|2.026282|4.695259|0.117886|0.114662|0.114879|0.225055|0.226753|0.124154|0.107674|0.217317|0.500000| |1.878468|2.146279|4.266877|2.825688|3.130980|3.833751|4.243165|3.566521|2.966127|5.195480|8.111037|6.475444|6.001331|5.970303|8.418800|8.694373|6.944724|0.140337|8.938181|17.728236|8.934092|5.643795|4.948068|5.661910|6.516548|3.140105|2.559475|7.449351|3.913876|2.986024|5.084197|3.643872|3.090094|4.226039|0.100317|2.930691|2.617524|8.511210|0.048419|0.050177|0.052618|0.057753|0.061543|0.079204|0.111404|0.097215|0.073539|0.500000| |1.813940|2.011200|4.015736|2.547731|2.851411|3.248798|3.234597|2.813531|2.531871|3.461358|5.696985|3.714523|3.409648|3.445367|5.408182|5.127327|4.085736|0.096779|5.660055|8.956226|17.761134|8.931658|5.640817|4.982335|7.582839|3.333351|2.813382|12.550693|7.472009|4.697055|3.546156|2.782555|2.396641|3.155693|0.071355|2.189182|2.038111|5.328357|0.046609|0.048471|0.052029|0.052904|0.057609|0.075993|0.096354|0.074222|0.063468|0.217530|0.500000| |2.819333|3.440773|6.723770|4.553409|4.355507|4.606545|5.241178|5.603966|5.134506|4.481291|6.282741|4.879591|3.754990|3.860845|5.647023|6.925392|7.042382|0.233400|8.935133|5.683763|4.981498|5.641301|8.961123|17.750712|12.642075|7.478146|4.698511|7.595387|3.327583|2.805070|4.839433|4.232969|3.178804|3.963130|0.084440|2.966178|2.379500|5.419874|0.072057|0.070947|0.079881|0.088309|0.107613|0.103326|0.111032|0.147239|0.129386|0.124566|0.108071|0.500000| |2.999959|3.460784|6.399966|3.814734|3.509238|3.346496|3.440629|3.729345|3.943508|2.969203|4.508404|3.079273|2.592709|2.690665|4.208649|4.464829|3.843000|0.119585|4.537030|3.701460|3.737304|4.667185|6.941085|6.707086|16.517423|17.518707|8.860758|7.381388|3.180409|2.881705|3.400288|3.231247|2.569709|3.138894|0.065050|2.323427|1.967665|3.970352|0.077903|0.073205|0.089027|0.084969|0.113132|0.089601|0.083325|0.098042|0.107484|0.085778|0.086808|0.231589|0.500000| |3.644018|4.328999|8.766154|5.293279|4.927215|4.404014|4.216306|4.451289|4.965955|3.391174|5.146525|3.297280|2.685940|2.647848|4.077314|4.270411|3.898860|0.118912|4.682102|3.859479|3.921330|4.918357|7.261744|6.850765|16.542484|17.552361|8.835299|7.730980|3.330826|2.995943|3.037560|2.812872|2.300277|2.921293|0.061340|2.202725|1.841418|4.135127|0.089817|0.088824|0.110348|0.101470|0.137902|0.125666|0.106685|0.108185|0.126277|0.089146|0.090817|0.223364|0.301035|0.500000| |3.163308|3.290291|6.363907|3.447812|3.387164|3.033432|2.806301|2.845430|3.120931|2.424442|3.891468|2.364702|2.042208|2.034696|3.249256|3.156676|2.669919|0.077546|3.156455|2.910323|3.196211|4.093465|4.937193|4.036093|12.949068|8.868736|17.582607|7.699168|3.418333|3.409033|2.316912|2.168581|1.846745|2.343287|0.049004|1.734479|1.523597|3.251382|0.079742|0.078793|0.101900|0.077739|0.099595|0.095704|0.079120|0.071783|0.082641|0.069659|0.078924|0.114928|0.173564|0.212170|0.500000| |2.708809|2.851994|5.256870|2.919376|2.803637|2.614131|2.538900|2.626018|2.810324|2.256474|3.594500|2.281782|2.001708|2.055535|3.317085|3.235500|2.653828|0.077762|3.115123|2.845740|3.101462|3.957357|4.846219|4.012070|12.988561|8.860709|17.573795|7.381317|3.266516|3.253745|2.468552|2.344892|1.978501|2.452135|0.050862|1.791896|1.593407|3.171463|0.070901|0.067169|0.084217|0.069423|0.088763|0.076592|0.068092|0.068556|0.076548|0.068121|0.076426|0.116071|0.212117|0.173268|0.301078|0.500000| |3.565375|3.734756|6.697372|3.538148|3.225716|2.863400|2.755125|2.945707|3.337657|2.356561|3.740634|2.326141|2.011490|2.025762|3.245565|3.169932|2.659753|0.080107|3.004641|2.663742|2.783955|3.394191|4.243727|3.842633|10.255844|8.867630|17.545714|5.999510|2.741099|2.679012|2.359021|2.287138|1.937651|2.432024|0.050122|1.819009|1.575169|3.194337|0.092553|0.084863|0.114878|0.087163|0.120745|0.087950|0.072533|0.075705|0.092669|0.064513|0.068454|0.118294|0.213158|0.211920|0.300282|0.300248|0.500000| |1.830167|1.971414|3.964262|2.420191|2.733923|2.931449|2.731385|2.422337|2.297603|2.736108|4.629390|2.742949|2.495790|2.462268|3.959872|3.625034|2.934069|0.074419|3.776789|4.632683|6.814655|7.148596|4.818351|3.842263|7.584218|3.301445|2.989868|16.537537|17.539433|8.845603|2.566208|2.165072|1.898532|2.491617|0.054791|1.763482|1.642671|4.037325|0.046750|0.049188|0.053553|0.051018|0.055915|0.076629|0.087709|0.062545|0.057923|0.114562|0.226690|0.089189|0.081798|0.089127|0.088615|0.081617|0.071485|0.500000| |1.688271|1.820326|3.570257|2.171502|2.365450|2.529319|2.461655|2.247327|2.121791|2.501686|4.170391|2.622371|2.442504|2.521043|4.128063|3.759268|2.908771|0.073795|3.735525|4.591608|6.779680|7.058994|4.741400|3.791967|7.467679|3.208321|2.902704|16.527902|17.530893|8.851261|2.782571|2.323734|2.033502|2.618154|0.057554|1.812681|1.730783|3.926050|0.043713|0.044976|0.049222|0.047377|0.052400|0.064909|0.073391|0.059457|0.054484|0.113665|0.229168|0.088005|0.082488|0.083154|0.082834|0.082417|0.069322|0.301125|0.500000| |1.603447|1.679730|3.284748|1.934256|2.106078|2.169897|2.045666|1.889241|1.840560|2.025650|3.455938|2.043880|1.907692|1.922190|3.187341|2.807845|2.190965|0.057353|2.649066|3.005484|3.847691|4.241623|3.381457|2.773416|5.962979|2.732768|2.677297|10.258506|8.869600|17.549028|2.062892|1.808757|1.618231|2.102198|0.045474|1.480895|1.413956|3.144123|0.041537|0.043103|0.047317|0.043467|0.047782|0.059759|0.063245|0.049539|0.047637|0.076901|0.118484|0.068229|0.068891|0.071521|0.079881|0.076472|0.064700|0.212437|0.212743|0.500000| |1.709514|1.795138|3.476574|2.037284|2.171653|2.208356|2.108290|1.986536|1.953100|2.054083|3.431197|2.100346|1.938716|1.988647|3.285766|2.976135|2.324169|0.061745|2.852419|3.131055|4.021341|4.872092|3.984679|3.122365|7.427061|3.281051|3.267001|12.974888|8.864078|17.576153|2.238297|1.973150|1.738227|2.216836|0.047608|1.557831|1.479736|3.149039|0.044441|0.045336|0.050819|0.046081|0.051855|0.060947|0.062804|0.052272|0.050962|0.077591|0.115535|0.077053|0.082425|0.082264|0.096396|0.096992|0.076723|0.173383|0.212109|0.300258|0.500000| |1.856505|1.938650|3.835367|2.237338|2.445172|2.460117|2.269603|2.103506|2.086693|2.177431|3.672763|2.160198|1.964650|1.959001|3.198485|2.907361|2.336199|0.062084|2.869457|3.143027|4.027324|4.897938|4.026839|3.148395|7.534043|3.377927|3.389723|12.966800|8.866720|17.579655|2.120326|1.872639|1.651244|2.137978|0.045999|1.525912|1.423283|3.205115|0.047623|0.049641|0.055603|0.049390|0.055226|0.070303|0.071071|0.054313|0.053719|0.077860|0.115206|0.077798|0.081676|0.087964|0.105762|0.095609|0.079624|0.212164|0.173458|0.300264|0.301092|0.500000| |1.929023|2.224782|4.163236|2.679520|2.663631|2.957825|3.441710|3.471731|3.009740|3.642456|5.402090|4.733865|4.401017|5.869453|8.944824|12.680954|7.244285|0.188204|7.278432|5.884747|4.716172|4.402155|4.903547|6.303725|7.021165|3.628685|2.873043|6.188445|2.997206|2.499085|17.631964|8.895459|5.500726|6.119645|0.136096|3.958084|3.453005|6.211805|0.051029|0.049996|0.053901|0.059946|0.067040|0.066365|0.077685|0.103134|0.080076|0.146349|0.109905|0.163120|0.112484|0.096619|0.072738|0.078920|0.073725|0.079033|0.087267|0.063057|0.070008|0.065514|0.500000| |1.674364|1.904903|3.550470|2.265621|2.280899|2.559298|2.965141|2.927797|2.523043|3.323214|5.138072|4.395924|4.698439|7.302413|13.131878|12.554519|5.665045|0.138675|5.125270|4.844510|3.915245|3.449484|3.540941|4.201910|5.260780|2.736501|2.281482|5.089433|2.615319|2.207521|17.579913|8.775662|6.993551|7.992399|0.195487|4.496763|4.460682|6.850242|0.044552|0.043980|0.046452|0.052107|0.056357|0.057491|0.068813|0.088087|0.067373|0.138129|0.098421|0.109051|0.082095|0.074115|0.059097|0.062977|0.059343|0.070220|0.077860|0.057180|0.061438|0.057456|0.303738|0.500000| |1.998174|2.344319|4.213853|2.705388|2.550348|2.773867|3.370304|3.744849|3.238050|3.486885|5.175079|4.427449|4.217481|5.391842|8.621084|9.796984|5.877330|0.192786|4.551749|3.645924|3.030151|2.930388|3.347178|4.245868|5.274084|3.022612|2.486176|4.393149|2.180335|1.908362|8.796292|17.572064|8.769683|8.972342|0.168281|6.588226|4.452902|6.147436|0.053844|0.051554|0.054411|0.065239|0.071339|0.062529|0.070518|0.123008|0.091046|0.096924|0.074031|0.129309|0.095816|0.084035|0.062622|0.067078|0.067240|0.058824|0.061729|0.048903|0.053317|0.051394|0.202860|0.173756|0.500000| |1.802168|2.058995|3.700282|2.314012|2.215132|2.373782|2.745770|2.935166|2.645078|2.832334|4.338732|3.477891|3.402977|4.401723|7.582828|7.681605|4.525024|0.134524|4.059528|3.462068|3.012934|2.948729|3.293289|3.918159|5.272211|2.939201|2.466094|4.505292|2.245499|1.976632|8.879073|17.532700|9.140539|7.559919|0.143914|4.702740|4.198352|5.128773|0.048761|0.046507|0.049827|0.056409|0.062656|0.055609|0.061666|0.090610|0.074009|0.091304|0.074534|0.114087|0.093955|0.078311|0.061739|0.068618|0.065872|0.059339|0.064763|0.050655|0.056160|0.052496|0.230108|0.201206|0.305510|0.500000| |1.609060|1.824310|3.239791|2.012445|1.923702|2.065200|2.397692|2.570697|2.310227|2.534518|4.005256|3.059612|3.202594|4.066657|7.729594|6.003332|3.528617|0.103210|2.994671|2.666232|2.324906|2.228494|2.409620|2.799595|3.920350|2.216154|1.928208|3.491152|1.797131|1.608147|5.389889|8.820308|17.581505|12.432786|0.180314|7.040357|7.020374|5.093965|0.043974|0.042042|0.043823|0.051196|0.054519|0.048494|0.054006|0.081250|0.065479|0.073906|0.059446|0.081242|0.068382|0.060785|0.049326|0.053143|0.052511|0.048461|0.051661|0.041972|0.045229|0.043023|0.124486|0.141432|0.212625|0.221501|0.500000| |1.518427|1.709961|3.092597|1.928350|1.887657|2.055006|2.361953|2.438623|2.168602|2.564736|4.082592|3.166948|3.432810|4.680035|9.608766|6.770748|3.682494|0.101023|3.216966|2.977850|2.584709|2.414330|2.534215|2.907715|4.036848|2.206916|1.913945|3.764047|1.960146|1.732839|6.683513|8.874784|17.608324|12.523846|0.221955|5.629503|7.462159|5.441846|0.041136|0.039885|0.041723|0.047503|0.050701|0.047907|0.054675|0.075196|0.060019|0.084189|0.066801|0.080940|0.067141|0.059952|0.049349|0.053162|0.051218|0.052700|0.057404|0.045409|0.048731|0.045743|0.145567|0.207479|0.173347|0.220408|0.302022|0.500000| |1.683127|1.933063|3.424512|2.154962|2.046661|2.220292|2.647832|2.888683|2.534582|2.846716|4.539139|3.388820|3.635875|4.243795|7.863207|5.700721|3.562074|0.105637|2.837331|2.507749|2.149115|2.039556|2.206230|2.599884|3.579747|2.054684|1.790337|3.187468|1.650624|1.478132|4.175815|5.428210|6.906449|12.314379|0.180004|17.614585|7.022130|5.983110|0.045988|0.044399|0.045000|0.055665|0.056867|0.051009|0.057600|0.095274|0.072248|0.070863|0.055122|0.076265|0.062072|0.058268|0.046422|0.048278|0.049303|0.045422|0.046750|0.038751|0.040951|0.040039|0.097299|0.106277|0.166565|0.124359|0.209817|0.143616|0.500000| |1.645530|1.891883|3.424360|2.187917|2.130597|2.376578|2.871414|3.010137|2.550819|3.273462|5.312731|3.994328|4.694621|5.356777|10.322982|6.316330|3.867897|0.108293|2.986658|2.699215|2.265031|2.091934|2.217644|2.620225|3.529747|1.990838|1.727645|3.245369|1.699604|1.507061|4.172058|4.682212|5.590295|12.387374|0.225808|17.650647|7.228782|8.081630|0.044463|0.043893|0.043983|0.054553|0.054724|0.052994|0.062521|0.098826|0.070575|0.078872|0.058600|0.074836|0.058910|0.057050|0.045390|0.046320|0.047140|0.047378|0.048238|0.039720|0.041312|0.040760|0.095179|0.109221|0.136830|0.104743|0.143568|0.127323|0.298367|0.500000| |1.883815|2.210987|3.996855|2.596154|2.481397|2.770012|3.465144|3.789735|3.133965|3.841938|5.852617|4.928949|5.247590|6.313886|10.464218|8.659556|5.251192|0.157924|3.766716|3.196516|2.622952|2.451731|2.684392|3.309218|4.230230|2.413626|2.042254|3.727330|1.906828|1.676527|5.629298|6.865792|6.978278|12.309968|0.224137|17.685838|5.644796|7.982747|0.050722|0.049581|0.050396|0.063390|0.065119|0.060603|0.071055|0.130914|0.087230|0.090455|0.065991|0.097243|0.072817|0.069375|0.052931|0.054420|0.055703|0.052763|0.053804|0.043640|0.046100|0.045429|0.125258|0.132472|0.232219|0.140851|0.173309|0.142642|0.298633|0.302037|0.500000| |1.357812|1.516828|2.748525|1.708603|1.690098|1.851027|2.113545|2.146519|1.903936|2.353451|3.883781|2.837842|3.272709|4.207347|9.636252|5.247317|2.999381|0.080562|2.596449|2.490504|2.175291|2.000637|2.052106|2.313754|3.288838|1.800949|1.590929|3.168025|1.690705|1.507573|4.226926|4.702777|7.156077|12.359046|0.225002|5.648877|17.648175|5.585979|0.036830|0.036117|0.037056|0.042632|0.044201|0.043183|0.049907|0.065985|0.052484|0.073071|0.057717|0.063907|0.053459|0.049747|0.041730|0.043870|0.042833|0.046264|0.049382|0.040091|0.041937|0.039970|0.096327|0.130793|0.112489|0.114999|0.173044|0.230588|0.142830|0.146961|0.126591|0.500000| 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