Version2.4 2021-05-29T01:26:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN1[C@@H](C(=C(N1)C)Br)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)C4=C(N=N[C@@H]4C)C C39674462 RHF 6-31G(d) (6D,7F) CCN1[C@@H](C(=C(N1)C)Br)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)C4=C(N=N[C@@H]4C)C C01[X(C23H37Br1N7O2)] 204 C1 584 CCN1NC(=C([C@H]1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](C1=C(C)N=N[C@@H]1C)C)Br)C CCN1NC(=C([C@H]1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](C1=C(C)N=N[C@@H]1C)C)Br)C CCN1NC(=C(Br)[C@H]1C(=O)N2C[C@H](C(=O)N[C@@H](C)C3=C(C)N=N[C@@H]3C)C4(CC[NH2+]CC4)C2)C InChIKey=APRQWSVIUIYFPX-HWKAVOKNSA-O InChI=1S/C23H36BrN7O2/c1-6-31-20(19(24)16(5)29-31)22(33)30-11-17(23(12-30)7-9-25-10-8-23)21(32)26-13(2)18-14(3)27-28-15(18)4/h13-14,17,20,25,29H,6-12H2,1-5H3,(H,26,32)/p+1/t13-,14+,17+,20-/m0/s1 InChI=1/C23H36BrN7O2/c1-6-31-20(19(24)16(5)29-31)22(33)30-11-17(23(12-30)7-9-25-10-8-23)21(32)26-13(2)18-14(3)27-28-15(18)4/h13-14,17,20,25,29H,6-12H2,1-5H3,(H,26,32)/p+1/t13-,14+,17+,20-/m0/s1/fC23H37BrN7O2/h25-26H/q+1 CCN1[C@@H](C(=C(N1)C)Br)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)C4=C(N=N[C@@H]4C)C C01[X(C23H37Br1N7O2)] 204 C01 584 CCN1NC(=C([C@H]1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](C1=C(C)N=N[C@@H]1C)C)Br)C CCN1NC(=C([C@H]1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)N[C@H](C1=C(C)N=N[C@@H]1C)C)Br)C CCN1NC(=C(Br)[C@H]1C(=O)N2C[C@H](C(=O)N[C@@H](C)C3=C(C)N=N[C@@H]3C)C4(CC[NH2]CC4)C2)C InChIKey=KPOPFJZDWZXORO-HWKAVOKNSA-N InChI=1S/C23H37BrN7O2/c1-6-31-20(19(24)16(5)29-31)22(33)30-11-17(23(12-30)7-9-25-10-8-23)21(32)26-13(2)18-14(3)27-28-15(18)4/h13-14,17,20,29H,6-12,25H2,1-5H3,(H,26,32)/t13-,14+,17+,20-/m0/s1 InChI=1/C23H37BrN7O2/c1-6-31-20(19(24)16(5)29-31)22(33)30-11-17(23(12-30)7-9-25-10-8-23)21(32)26-13(2)18-14(3)27-28-15(18)4/h13-14,17,20,29H,6-12,25H2,1-5H3,(H,26,32)/t13-,14+,17+,20-/m0/s1/f/h26H 4229.3553967437 -3992.9883635 1-A 22117.0623 137 447 584 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.14716 -64.55811 -58.69710 -58.69534 -58.69512 -20.63834 -20.61154 -15.86540 -15.69942 -15.69356 -15.69120 -15.68853 -15.66019 -15.65953 -11.46447 -11.45669 -11.44937 -11.43238 -11.39298 -11.39110 -11.37948 -11.37946 -11.37894 -11.37314 -11.37200 -11.36018 -11.35669 -11.35035 -11.34742 -11.34561 -11.32529 -11.32227 -11.31747 -11.31687 -11.30226 -11.29860 -11.26814 -9.80562 -7.55458 -7.54607 -7.54571 -3.29354 -3.28944 -3.28908 -3.27917 -3.27916 -1.50768 -1.50024 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9839.7618 33569.4520 37233.5576 0.99981 -0.01631 -0.01078 0.01602 0.99954 -0.02583 0.01120 0.02565 0.99961 1 0.00880 0.00258 0.00233 0.18341 0.05376 0.04847 10.87 21.00 26.71 34.58 52.64 58.98 66.70 81.59 98.88 126.58 136.36 141.76 166.17 171.73 191.11 194.36 214.84 219.31 241.44 267.88 269.37 279.59 300.24 311.69 322.66 344.85 364.55 374.92 384.39 391.74 396.11 405.05 422.13 446.64 464.32 479.37 513.93 517.01 531.78 545.78 605.58 629.87 638.97 668.08 690.58 693.09 714.71 742.57 777.57 785.46 817.40 843.45 866.56 922.71 950.90 966.62 1004.10 1042.79 1070.90 1138.88 1143.81 1177.71 1222.97 1229.49 1241.66 1258.83 1262.72 1270.20 1280.73 1351.78 1352.12 1368.67 1372.80 1405.00 1421.96 1431.25 1453.84 1507.83 1521.21 1529.52 1540.33 1543.01 1550.39 1566.70 1595.47 1603.70 1606.08 1614.62 1622.05 1628.82 1638.16 1649.02 1685.71 1691.06 1700.95 1718.65 1737.14 1741.73 1748.50 1752.71 1767.07 1769.10 1794.38 1825.86 1845.42 1857.31 1880.53 1892.91 1906.32 1911.33 1929.14 1938.28 1971.28 1974.49 2006.23 2028.44 2055.96 2064.54 2080.57 2083.58 2087.53 2093.83 2109.30 2127.44 2129.99 2142.68 2164.12 2179.79 2188.51 2206.90 2215.83 2227.48 2236.39 2241.09 2253.35 2257.28 2257.61 2263.57 2266.93 2272.02 2273.15 2278.79 2297.09 2333.83 2334.62 2337.01 2341.01 2347.56 2347.71 2350.47 2356.28 2357.47 2361.82 2363.42 2364.90 2365.32 2387.10 2388.42 2414.98 2432.38 2457.62 2623.49 2629.19 2733.09 2736.08 2767.45 2803.75 4566.82 4609.08 4620.02 4621.36 4626.53 4626.86 4628.24 4628.79 4629.04 4631.82 4655.81 4672.16 4701.98 4704.18 4708.59 4712.22 4714.94 4715.78 4718.64 4719.24 4720.63 4725.21 4748.94 4755.44 4756.80 4757.31 4766.11 4777.48 4777.73 4785.34 4793.25 4800.90 4815.49 5270.33 5363.66 5393.86 5589.36 0.652359 0.684930 0.685874 0.583596 -3992.336004 -3992.303434 -3992.302490 -3992.404767 3.430387D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE CCN1[C@@H](C(=C(N1)C)Br)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)C4=C(N=N[C@@H]4C)C C39674462 RHF 6-31G(d) (6D,10F) C1 522.219210 |X|Y|Z| 44.070256 61.434539 128.066202 70.252897 24 6 7 17 7 |36.858105| |12.528546|36.858105| |7.722566|13.031779|53.358707| |5.034438|7.804980|17.742823|36.858105| |4.850268|7.798030|12.394255|17.616444|0.500000| |4.211302|5.836799|11.198964|12.631225|0.243999|36.858105| |4.592402|5.877493|11.303085|8.232771|0.169406|14.452849|36.858105| |6.502990|8.085639|18.197502|8.197227|0.168188|8.499138|13.500449|53.358707| |3.678445|4.228838|7.014292|5.030307|0.116194|7.447283|12.771926|10.388368|36.858105| |3.032489|3.878209|6.286269|6.414955|0.166013|10.141516|6.605861|6.354017|5.485671|2539.412838| |3.983678|5.220866|10.535641|12.420055|0.243633|7.647807|5.829047|7.959057|4.130076|184.331153|36.858105| |3.770824|4.544866|9.194555|7.985852|0.163047|6.285771|5.569650|7.909122|4.158539|155.719907|15.892805|73.516695| |3.311439|4.199271|7.192790|7.661150|0.204049|5.538931|4.276099|5.693071|3.297235|165.742565|13.992663|15.218580|53.358707| |3.065827|3.930270|6.078689|6.357311|0.206364|4.939560|3.759458|4.886942|2.982448|166.273781|7.513425|9.402526|17.763476|36.858105| |2.481400|2.998368|4.545595|4.294670|0.129220|3.688220|2.983245|3.872057|2.500166|132.906596|5.209723|7.545780|11.109084|12.415512|36.858105| |2.316399|2.780147|4.272027|4.050666|0.117705|3.710820|2.992427|3.769250|2.555454|143.472531|4.882135|7.309748|9.547724|8.947259|17.537657|0.500000| |2.443877|2.862362|4.421591|3.961154|0.112560|3.334601|2.812200|3.770907|2.370715|112.429041|5.236240|8.186318|11.045068|7.847217|12.250165|0.248723|36.858105| |2.753360|3.265434|5.397040|4.982809|0.131017|4.104681|3.425959|4.587966|2.814330|131.316585|7.878499|12.646762|17.883724|7.870781|8.082454|0.203592|12.374472|36.858105| |2.513275|2.881746|4.291286|3.630392|0.105443|2.962181|2.571427|3.582988|2.168532|95.391023|4.536424|7.213676|8.492064|6.171370|7.347038|0.151904|12.319027|7.517149|36.858105| |2.332989|2.572849|3.843357|3.092457|0.086527|2.586534|2.325949|3.291972|1.999037|82.110247|3.855300|6.638714|6.451809|4.293086|4.821906|0.113130|7.448787|6.038033|12.500934|36.858105| |1.990866|2.179299|3.250167|2.625498|0.073014|2.292567|2.074009|2.875437|1.824119|75.424418|3.212430|5.633010|5.282171|3.621865|4.350961|0.108582|6.461252|5.080636|7.686194|12.629247|53.358707| |1.891613|2.036375|3.027289|2.394860|0.065981|2.112111|1.941768|2.710445|1.725063|68.977095|2.892408|5.193103|4.562253|3.088453|3.557327|0.090960|4.908124|4.252238|5.673068|9.152684|25.684625|0.500000| |1.882514|2.060798|3.021288|2.443156|0.069048|2.148463|1.939816|2.676806|1.714794|71.688106|2.903517|4.995312|4.775973|3.447153|4.235089|0.105088|5.810165|4.349216|7.066299|9.194991|25.661601|0.328174|0.500000| |1.951508|2.162787|3.293514|2.726484|0.074730|2.437616|2.184409|2.960318|1.931851|82.372897|3.414705|6.045097|5.703965|3.837708|4.851249|0.129226|7.450295|5.968881|6.484089|7.601639|17.237272|0.254749|0.255624|36.858105| |2.053774|2.337351|3.563960|3.075724|0.085965|2.745908|2.385137|3.167948|2.084532|95.870573|3.864811|6.475919|6.980327|5.011388|7.467093|0.200177|12.394232|7.406900|7.591063|6.499467|10.484845|0.157806|0.196461|12.500839|36.858105| |2.243936|2.661134|3.834398|3.444392|0.106929|3.028049|2.521433|3.303414|2.163092|110.311520|3.817952|5.727741|7.010900|7.470054|12.503454|0.246616|7.266353|5.023404|6.164819|4.214536|5.352999|0.090421|0.114057|4.109896|5.853968|36.858105| |2.273236|2.664660|3.735874|3.244739|0.102110|2.788438|2.367619|3.178003|2.029569|97.347247|3.520026|5.329443|6.224360|6.248002|8.003258|0.163213|6.182166|4.403066|6.520993|4.400636|5.378592|0.091355|0.117661|3.822184|4.979573|15.799331|73.516695| |1.997230|2.341070|3.356269|2.978237|0.090974|2.753885|2.316637|2.980146|2.036816|105.468796|3.212423|4.946877|5.533251|5.432378|7.834972|0.213379|5.251876|4.023522|4.407487|3.363046|4.516360|0.078527|0.097101|3.579393|4.934458|14.187378|15.105982|53.358707| |1.801322|2.072718|2.901988|2.491295|0.076074|2.328358|2.006651|2.604377|1.793589|88.048634|2.611888|4.104670|4.280017|3.969719|4.981527|0.134137|3.878769|3.106910|3.563803|2.869198|3.903891|0.069534|0.085900|2.985944|3.795597|7.727519|12.088749|17.679014|36.858105| |1.872964|2.156127|2.967099|2.525604|0.078423|2.323397|2.007292|2.634169|1.782486|85.856871|2.604738|4.063139|4.240369|3.985396|4.720883|0.120284|3.725490|3.004900|3.609606|2.878684|3.809355|0.068086|0.083990|2.818669|3.493027|7.476176|13.872498|12.679235|17.668953|0.500000| |1.694810|1.945413|2.711671|2.318336|0.070401|2.237946|1.938851|2.479847|1.761691|87.407720|2.371168|3.753175|3.752840|3.399585|3.968152|0.113270|3.137827|2.678396|2.846702|2.372434|3.230981|0.058802|0.069685|2.505476|3.085964|5.214210|8.163632|10.605093|12.462911|0.248174|36.858105| |1.632416|1.842900|2.590136|2.177897|0.065120|2.035701|1.787447|2.343062|1.613536|75.482263|2.324794|3.745374|3.769560|3.293407|4.177542|0.113162|3.612278|2.859843|3.407182|2.865598|4.078300|0.073043|0.092661|3.095910|3.815192|5.837376|9.839012|10.555183|12.616345|0.250387|7.513873|36.858105| |1.583551|1.766106|2.461904|2.033643|0.060681|1.878894|1.669158|2.219406|1.506790|67.848986|2.172475|3.531574|3.489180|2.977417|3.664428|0.095918|3.369767|2.666285|3.382408|2.919286|4.179765|0.075487|0.097835|3.032210|3.560749|4.933081|9.273115|7.532767|7.466384|0.197797|5.165802|14.362202|36.858105| |1.438458|1.585472|2.222313|1.815823|0.053330|1.694919|1.523412|2.027072|1.389889|61.094323|1.952461|3.232539|3.087347|2.540332|3.089492|0.083087|2.974026|2.409200|2.965819|2.691895|4.010858|0.074041|0.094560|2.932385|3.296496|3.813450|6.921955|5.735959|5.096992|0.130448|4.075900|8.433179|13.257106|53.358707| |1.397541|1.543535|2.180949|1.791596|0.052244|1.694484|1.521934|2.006697|1.397402|62.036105|1.931989|3.212671|3.046281|2.491074|3.055816|0.084997|2.915505|2.393772|2.791633|2.542742|3.836525|0.071050|0.088524|2.921808|3.318600|3.667197|6.308371|5.775477|5.015910|0.120174|4.255879|8.201517|8.678107|21.210817|53.358707| |1.489033|1.665997|2.363844|1.974702|0.057928|1.880195|1.667387|2.172919|1.526226|70.418901|2.123217|3.486158|3.385544|2.841456|3.568062|0.101790|3.218816|2.628806|2.955698|2.596250|3.831201|0.069817|0.086339|3.005770|3.608920|4.419759|7.175283|7.735190|7.077023|0.149974|5.994624|12.650519|8.440080|11.714666|17.745128|36.858105| |1.415371|1.579372|2.228386|1.853038|0.054366|1.786343|1.591532|2.064827|1.469234|67.534813|1.962635|3.228417|3.076446|2.575493|3.116788|0.089815|2.784203|2.348656|2.565755|2.273074|3.305824|0.061097|0.073338|2.585528|3.043793|3.772663|6.173541|6.598526|6.233678|0.136161|6.302353|8.873343|6.487852|9.056127|12.682257|17.510120|0.500000| |1.512499|1.696876|2.450803|2.065427|0.059678|1.985460|1.755735|2.268478|1.611368|75.317785|2.265244|3.752785|3.632293|2.981593|3.855460|0.116189|3.534432|2.904113|3.069494|2.721774|4.119889|0.074775|0.090960|3.426833|4.216545|4.408258|6.740121|7.617230|5.644486|0.121244|5.008268|7.307059|5.498520|7.747610|10.630781|12.463522|0.246967|36.858105| |1.638178|1.816617|2.493632|2.033111|0.061235|1.849258|1.651402|2.225866|1.482264|65.216333|2.149015|3.482418|3.424550|2.920688|3.435910|0.086603|3.218389|2.570351|3.449530|2.981334|4.113406|0.074820|0.096666|2.840988|3.235825|4.587056|9.670067|6.293898|5.795786|0.183348|4.221578|7.349869|12.748706|10.376326|7.295830|5.086790|0.121505|3.889050|36.858105| |17.553092|8.864898|7.626538|4.162640|0.117383|3.580801|3.798346|6.641730|3.177071|92.982447|3.370762|5.613319|3.988884|2.809010|2.309328|0.059734|2.254848|2.471025|2.345280|2.174759|2.541684|0.049360|0.049541|1.816516|1.912615|2.138794|3.897384|2.606664|1.751630|0.050991|1.653809|1.587803|1.547921|1.911092|1.849415|1.443395|0.038249|1.452667|1.614106|0.500000| |17.562582|8.840282|9.573161|4.713378|0.124031|3.823089|4.095595|7.803292|3.316015|95.497254|4.035633|6.997997|4.585441|3.039200|2.492955|0.064148|2.524020|2.858761|2.646185|2.504723|2.871073|0.056000|0.055010|2.043456|2.118492|2.242292|4.066357|2.691848|1.780784|0.051386|1.658050|1.630199|1.592655|1.976616|1.914652|1.488749|0.039110|1.514806|1.653241|0.300556|0.500000| |17.604014|8.815453|9.389207|4.586357|0.117973|4.162082|4.883581|9.747366|4.080851|101.789639|3.674714|6.391832|4.112661|2.774104|2.283797|0.060229|2.251444|2.557550|2.274816|2.134940|2.521939|0.049178|0.048596|1.836471|1.923646|2.059501|3.665980|2.530367|1.680289|0.048143|1.596558|1.528919|1.478231|1.840680|1.798826|1.408159|0.037328|1.437962|1.517014|0.301542|0.300806|0.500000| |8.908500|17.553167|12.597725|7.325092|0.236935|5.096859|4.724702|7.919385|3.530257|124.829446|5.259218|7.800408|6.148776|4.393301|3.282771|0.082218|3.114676|3.457604|3.226292|2.817368|3.186487|0.060263|0.061833|2.287972|2.491791|2.950229|5.365050|3.458507|2.248194|0.065822|2.079311|1.987526|1.914424|2.315186|2.235298|1.771709|0.046426|1.788640|1.992515|0.214767|0.213369|0.173730|0.500000| |8.833437|17.478107|12.264142|6.943241|0.203971|6.050605|6.106702|10.000062|4.513955|140.943137|4.550789|7.009452|5.155053|3.710374|2.856706|0.074736|2.649923|2.970207|2.620040|2.323464|2.732996|0.052074|0.053213|2.012310|2.196389|2.577250|4.549207|3.146529|2.062384|0.059586|1.968366|1.816930|1.728901|2.109347|2.061493|1.644570|0.043637|1.670262|1.770448|0.213169|0.173090|0.210894|0.301331|0.500000| |5.712149|6.208910|13.037306|6.554888|0.137360|6.585385|9.487123|25.858564|6.826164|138.721412|5.574628|11.009165|5.431604|3.316297|2.707862|0.073525|2.717207|3.359561|2.587357|2.435596|2.904897|0.056377|0.054713|2.200761|2.311877|2.298712|3.933009|2.824697|1.815941|0.050772|1.722263|1.654123|1.573893|1.972319|1.955131|1.545622|0.040708|1.622616|1.575444|0.120631|0.152955|0.178358|0.134799|0.151278|0.500000| |3.795588|4.211034|6.428435|4.377973|0.106037|5.896628|8.980582|9.309243|17.573636|155.176862|3.536083|6.236972|3.950891|2.692727|2.270009|0.063823|2.148087|2.490036|2.000370|1.849291|2.295942|0.044466|0.044326|1.765895|1.896760|2.006402|3.386050|2.580048|1.692346|0.047038|1.670060|1.523841|1.429925|1.795351|1.799232|1.438199|0.038620|1.504343|1.415388|0.092675|0.092520|0.120838|0.096279|0.129798|0.165710|0.500000| |3.449330|3.778279|6.354014|4.414251|0.101368|5.858650|8.963652|9.352413|17.544544|153.189316|3.906436|7.410024|4.243149|2.753116|2.357569|0.067013|2.291116|2.746083|2.101668|1.973096|2.462608|0.047897|0.046967|1.920045|2.038935|2.033708|3.400692|2.603913|1.688170|0.046457|1.649834|1.537029|1.442485|1.824736|1.836549|1.463943|0.039069|1.552966|1.417726|0.082371|0.089108|0.107566|0.088769|0.107122|0.198504|0.302004|0.500000| |3.128381|3.629963|5.859216|4.551509|0.108769|6.937348|8.928577|7.619750|17.630590|215.272391|3.865476|6.800491|4.365179|2.964057|2.523519|0.073032|2.354707|2.767142|2.118505|1.940967|2.441441|0.046976|0.047038|1.921386|2.094215|2.187834|3.604694|2.847525|1.839551|0.050384|1.828276|1.648576|1.526620|1.918621|1.941415|1.568525|0.042122|1.665071|1.488674|0.077031|0.079210|0.093574|0.087568|0.108682|0.141519|0.299555|0.300822|0.500000| |3.269353|4.216821|6.118418|5.972559|0.212116|4.443524|3.511645|4.752926|2.790080|141.717222|6.340147|8.244022|12.245761|17.583849|8.778851|0.175386|6.548838|6.122411|6.305718|4.309027|4.773041|0.083624|0.094279|3.509761|4.367560|7.151857|12.456986|6.860533|3.918054|0.114974|3.306533|3.247151|3.014938|3.450101|3.312872|2.732731|0.069004|2.771176|3.073872|0.084532|0.090213|0.080086|0.139079|0.109267|0.088828|0.071552|0.071445|0.075839|0.500000| |3.037628|3.966939|6.085786|6.657451|0.223798|5.681582|4.097002|5.055986|3.247884|213.228284|6.778794|8.629430|12.256195|17.634519|8.779433|0.225586|5.697544|5.963404|4.591443|3.462669|4.145465|0.073784|0.081364|3.272213|4.176379|6.370267|9.304529|7.182061|3.918226|0.108175|3.540823|3.160324|2.800309|3.264488|3.242358|2.758596|0.070861|2.896377|2.713592|0.077604|0.081386|0.077438|0.119611|0.108778|0.093037|0.081161|0.081264|0.091560|0.300888|0.500000| |2.524348|2.962732|4.922184|4.526718|0.116092|4.056794|3.407932|4.403069|2.874743|137.207015|6.773611|11.818586|12.338190|6.344044|6.879201|0.206689|8.732984|17.515823|5.502820|4.801698|6.109772|0.107591|0.108157|5.745667|7.105773|4.481935|6.775661|5.244556|2.982653|0.078337|2.637551|2.764251|2.537305|3.172533|3.216387|2.616560|0.065364|2.978476|2.391719|0.063017|0.071981|0.066478|0.084793|0.076434|0.090373|0.069714|0.078606|0.080016|0.135853|0.150843|0.500000| |2.819183|3.245953|5.403008|4.636302|0.118581|3.780577|3.305570|4.602799|2.732695|114.982928|7.273679|13.592185|12.472385|5.827152|5.714715|0.144405|8.585157|17.640040|7.091090|6.792443|7.342188|0.129953|0.122162|5.978333|6.191735|4.077166|6.731928|4.547885|2.700937|0.073476|2.348315|2.543227|2.428005|3.032912|2.992336|2.358365|0.058844|2.576654|2.378958|0.069734|0.083368|0.072780|0.094835|0.080263|0.096376|0.067495|0.075524|0.073297|0.140808|0.129216|0.303769|0.500000| |2.894784|3.366578|4.970383|4.177538|0.123837|3.241921|2.803870|3.993240|2.315437|100.249656|5.155319|7.901027|9.497737|6.817363|6.650492|0.137475|8.743434|7.079510|17.601317|9.010056|7.629130|0.127068|0.144065|4.875308|5.508620|5.599105|10.960636|5.484395|3.315668|0.095770|2.710465|3.072849|3.044617|3.606497|3.389122|2.647855|0.065166|2.706154|3.184037|0.074728|0.085340|0.071325|0.107912|0.083257|0.079372|0.059554|0.061940|0.062057|0.215520|0.137057|0.141017|0.192281|0.500000| |2.314666|2.635290|3.806748|3.190845|0.094854|2.666556|2.325081|3.217671|1.987636|87.987525|3.754995|5.957034|6.721273|5.424083|6.791521|0.141357|8.763427|5.501605|17.625072|8.903446|9.376281|0.144192|0.205989|5.646298|6.747276|6.989177|14.981283|6.633923|4.057980|0.116579|3.105142|3.955293|4.051573|4.688466|4.282870|3.299721|0.078332|3.309359|4.254068|0.061035|0.067026|0.058242|0.082361|0.067664|0.064020|0.051438|0.053240|0.054278|0.160988|0.117464|0.122767|0.141317|0.306041|0.500000| |2.464591|2.696221|4.127832|3.270444|0.088785|2.721447|2.475768|3.545652|2.119976|84.322339|4.220627|7.618839|6.767680|4.150373|4.400047|0.106798|6.633391|6.547130|8.690892|17.642470|12.438589|0.224381|0.181190|6.966877|5.719099|3.679255|6.623608|4.097021|2.564000|0.071085|2.177235|2.528123|2.535912|3.215034|3.085291|2.330217|0.057488|2.473708|2.564939|0.062907|0.074461|0.062957|0.080835|0.066791|0.074099|0.054135|0.058737|0.056722|0.113250|0.094146|0.144192|0.238367|0.212701|0.172805|0.500000| |2.281042|2.469177|3.592687|2.813444|0.079568|2.358642|2.149649|3.079452|1.859408|74.365869|3.357083|5.780037|5.377575|3.704587|4.010564|0.094872|5.444818|4.605339|8.790608|17.628065|12.362218|0.222929|0.224164|5.583643|4.891443|3.736909|7.263779|4.129246|2.683007|0.076179|2.227587|2.704728|2.829329|3.563364|3.306453|2.434662|0.059638|2.488787|2.987941|0.059783|0.068516|0.057681|0.075689|0.061869|0.063195|0.048304|0.050966|0.049932|0.107513|0.085050|0.105613|0.141772|0.212932|0.217090|0.301556|0.500000| |2.028210|2.237077|3.472439|2.851947|0.076315|2.554942|2.311188|3.145314|2.043687|84.810143|3.670912|6.775285|5.939656|3.745743|4.438707|0.120533|6.670181|6.498805|5.724717|6.977750|12.433293|0.223758|0.181024|17.622783|8.740201|3.617610|5.973458|4.313923|2.650506|0.069999|2.282279|2.685490|2.610917|3.431264|3.436853|2.616117|0.063885|2.972528|2.474999|0.051921|0.059362|0.053327|0.064981|0.057409|0.065853|0.051517|0.057023|0.056189|0.094114|0.089413|0.180530|0.198018|0.128566|0.131683|0.210559|0.143532|0.500000| |1.757845|1.929630|2.907892|2.382207|0.065397|2.176988|1.970873|2.655945|1.771963|74.713903|2.893278|5.151788|4.674868|3.233200|4.036319|0.111313|5.442472|4.556458|4.877488|5.577378|12.358713|0.223176|0.223483|17.626668|8.762802|3.612597|5.987212|4.498313|2.843663|0.073729|2.417008|3.044148|3.001743|4.102430|4.157074|3.069135|0.073212|3.568563|2.758436|0.045749|0.050898|0.046272|0.056329|0.050342|0.054882|0.045207|0.049050|0.049238|0.082847|0.079085|0.127770|0.125707|0.107525|0.127036|0.143464|0.126474|0.301108|0.500000| |1.919898|2.175329|3.239243|2.769408|0.079062|2.492904|2.173771|2.886017|1.916387|88.306109|3.319806|5.488971|5.841370|4.537789|6.897230|0.181497|8.813949|5.453199|6.789834|5.683097|9.441016|0.144834|0.207684|8.913411|17.517898|6.529490|9.944273|7.748830|4.446042|0.111384|3.452349|4.713918|4.408021|5.524712|5.535434|4.418878|0.099208|5.153399|3.857372|0.050258|0.054721|0.049867|0.064838|0.057323|0.058047|0.048940|0.051776|0.053665|0.114349|0.107620|0.144247|0.130526|0.138884|0.196845|0.131979|0.128017|0.173188|0.216010|0.500000| |1.981373|2.259550|3.481220|3.033551|0.083567|2.801992|2.428207|3.159228|2.147352|101.148099|3.797927|6.448100|6.654920|4.723677|6.805638|0.216234|8.768109|6.896843|5.501158|4.875937|7.632706|0.127080|0.144127|8.992236|17.569810|5.219520|7.580057|6.520929|3.658977|0.091202|3.097304|3.634865|3.280799|4.202011|4.379273|3.588077|0.085355|4.438911|2.911564|0.051102|0.056293|0.052117|0.065861|0.059605|0.064138|0.053856|0.058455|0.060674|0.110318|0.115266|0.217499|0.155971|0.122936|0.138253|0.128159|0.107629|0.213119|0.212562|0.303755|0.500000| |1.957328|2.297364|3.343599|2.997516|0.089891|2.851137|2.385914|3.015368|2.115145|113.628384|3.252454|5.045310|5.542185|5.261803|7.490961|0.245884|5.047166|4.071941|3.995299|3.146888|4.293353|0.075379|0.090444|3.542605|4.922124|9.416665|10.870140|26.075705|8.961091|0.182591|7.356823|6.338634|4.596264|5.138511|5.420235|5.428692|0.132745|5.963480|3.807309|0.051813|0.053641|0.051088|0.068155|0.063382|0.058432|0.054270|0.055178|0.061068|0.127839|0.149110|0.113307|0.092708|0.101617|0.116761|0.080116|0.077944|0.088557|0.091768|0.151430|0.142645|0.500000| |1.579709|1.791592|2.471707|2.075494|0.062804|2.004899|1.762230|2.271254|1.614014|77.006503|2.107715|3.370925|3.280115|2.899417|3.297160|0.092566|2.723947|2.349782|2.544516|2.165993|2.960383|0.054484|0.064245|2.260475|2.701683|4.217256|7.032110|7.657345|8.836163|0.212625|17.586047|6.901073|5.155905|5.641375|5.817290|5.702391|0.180206|4.447252|4.282770|0.043120|0.042962|0.041397|0.053140|0.050414|0.043926|0.042819|0.042121|0.046375|0.079838|0.083066|0.064087|0.058264|0.067647|0.077517|0.055243|0.057305|0.057327|0.061169|0.083918|0.074699|0.145588|0.500000| |1.797164|2.085214|2.887393|2.489796|0.076621|2.422485|2.079716|2.638527|1.883963|96.232924|2.489338|3.892497|3.903402|3.608690|4.003371|0.114083|3.082652|2.699446|2.791536|2.308923|3.080157|0.056198|0.065512|2.382729|2.925394|5.096549|7.974860|9.637142|8.823392|0.216760|17.576175|5.495796|4.179859|4.580739|4.690238|4.511778|0.129261|4.050107|3.679788|0.048797|0.048395|0.046995|0.061907|0.059275|0.050415|0.049733|0.048525|0.054509|0.097887|0.108278|0.073648|0.065508|0.075498|0.083209|0.059476|0.060224|0.061200|0.063078|0.088239|0.081778|0.190871|0.301187|0.500000| |1.624480|1.858225|2.622591|2.245109|0.067051|2.202089|1.913337|2.426345|1.755020|87.571638|2.320915|3.713635|3.654830|3.226955|3.821554|0.114361|3.070620|2.655201|2.712466|2.296928|3.183045|0.058154|0.068213|2.526442|3.116028|4.691746|7.098372|9.499679|8.734516|0.173520|17.542060|6.702700|4.620410|5.337181|5.911690|6.423548|0.197228|5.839105|3.669533|0.043791|0.044197|0.042819|0.054563|0.052204|0.047054|0.045983|0.045842|0.050979|0.084773|0.093923|0.074283|0.064527|0.070973|0.080715|0.059056|0.059372|0.064113|0.068527|0.096378|0.089468|0.211984|0.301907|0.301021|0.500000| |1.401649|1.558201|2.249713|1.874314|0.053680|1.818160|1.626561|2.103122|1.508775|68.737904|2.048792|3.441260|3.220570|2.579832|3.215756|0.096815|3.041367|2.582312|2.682337|2.453119|3.753434|0.069612|0.082328|3.120922|3.641493|3.535185|5.565561|5.793458|4.343002|0.098478|4.094345|5.434874|4.520078|6.892079|9.798179|8.860403|0.214930|17.599115|3.352675|0.037430|0.039031|0.037212|0.045321|0.042646|0.041990|0.039209|0.040606|0.043361|0.066873|0.069994|0.074314|0.064771|0.066260|0.079240|0.062693|0.062813|0.076343|0.092677|0.118937|0.107747|0.126139|0.105568|0.094857|0.132604|0.500000| |1.565619|1.771686|2.570923|2.194208|0.063434|2.137140|1.872875|2.389188|1.720906|83.249245|2.393967|3.936414|3.839344|3.191862|4.121955|0.130302|3.597388|3.021636|3.023722|2.635853|3.890767|0.070535|0.083803|3.283743|4.148702|4.613543|6.749961|8.470235|5.901927|0.123248|5.667923|6.454836|4.683290|6.131622|7.650934|8.772380|0.212309|17.570115|3.500088|0.041659|0.043287|0.041450|0.051651|0.048753|0.047253|0.044461|0.045835|0.049807|0.080825|0.088227|0.087477|0.073229|0.075133|0.088751|0.067488|0.066419|0.080966|0.092756|0.134128|0.126084|0.205456|0.132058|0.128432|0.201202|0.301807|0.500000| |1.581001|1.774394|2.583847|2.181971|0.062726|2.069860|1.827081|2.375450|1.663656|77.304077|2.445101|4.065165|3.988825|3.229987|4.346146|0.129772|4.169259|3.299037|3.559377|3.163312|4.947302|0.088119|0.110475|4.232319|5.363312|4.844428|7.351100|7.803567|5.283742|0.117775|4.357756|6.690338|5.458689|7.637273|9.508152|8.799266|0.173518|17.561559|3.983260|0.041981|0.044276|0.041632|0.052109|0.048068|0.047422|0.042948|0.044725|0.047482|0.082786|0.084841|0.093724|0.081042|0.084560|0.106740|0.078830|0.079036|0.098376|0.124077|0.195456|0.155306|0.165555|0.106691|0.102000|0.133002|0.301213|0.300294|0.500000| |1.533690|1.686766|2.296181|1.852830|0.055690|1.700869|1.531519|2.065444|1.385464|60.002032|1.933036|3.151156|3.021580|2.547380|2.904530|0.074484|2.723799|2.247453|2.900249|2.569041|3.537683|0.065647|0.081800|2.453486|2.735900|3.720057|7.605737|5.210991|4.846532|0.152921|3.874262|5.907178|8.951507|9.137260|6.611266|4.483427|0.113763|3.416985|17.552807|0.042244|0.042871|0.039582|0.051157|0.045921|0.040599|0.036954|0.036817|0.038672|0.074508|0.066839|0.058593|0.058302|0.075841|0.095981|0.062538|0.072166|0.060363|0.066782|0.088220|0.069670|0.090609|0.114719|0.094712|0.093800|0.084419|0.086232|0.094486|0.500000| |1.631745|1.794688|2.472272|1.997851|0.059663|1.803447|1.620513|2.202778|1.453076|62.663883|2.137487|3.496720|3.402918|2.830964|3.327932|0.083158|3.277575|2.601126|3.649936|3.249824|4.542826|0.082913|0.109943|3.027587|3.341540|4.240451|9.014003|5.532685|4.638132|0.140566|3.498608|5.752514|8.969196|9.591649|6.737944|4.439778|0.104985|3.612922|17.557125|0.044574|0.046142|0.041927|0.054706|0.048143|0.043586|0.038503|0.038827|0.040339|0.082877|0.071838|0.066741|0.067898|0.092179|0.127477|0.076342|0.092362|0.072507|0.081950|0.110986|0.081782|0.095218|0.096774|0.086624|0.087452|0.088181|0.089276|0.106644|0.303276|0.500000| 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