Version2.1 2021-01-08T19:45:20Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+]1CCC(=NNc2ccc(cc2S(=O)(=O)N3CCC(CC3)c4ccccc4)[N+](=O)[O-])CC1 C59489996 RHF 6-31G(d) (6D,7F) C[NH+]1CCC(=NNc2ccc(cc2S(=O)(=O)N3CCC(CC3)c4ccccc4)[N+](=O)[O-])CC1 C01[X(C23H30N5O4S1)] 183 C1 559 O=S(=O)(c1cc(ccc1NN=C1CC[NH+](CC1)C)[N+](=O)[O-])N1CCC(CC1)c1ccccc1 O=S(=O)(c1cc(ccc1NN=C1CC[NH+](CC1)C)[N+](=O)[O-])N1CCC(CC1)c1ccccc1 C[NH+]1CCC(CC1)=NNc2ccc(cc2[S](=O)(=O)N3CCC(CC3)c4ccccc4)[N+]([O-])=O InChIKey=SJECFYFJQWXSAM-UHFFFAOYSA-O InChI=1S/C23H29N5O4S/c1-26-13-11-20(12-14-26)24-25-22-8-7-21(28(29)30)17-23(22)33(31,32)27-15-9-19(10-16-27)18-5-3-2-4-6-18/h2-8,17,19,25H,9-16H2,1H3/p+1 InChI=1/C23H29N5O4S/c1-26-13-11-20(12-14-26)24-25-22-8-7-21(28(29)30)17-23(22)33(31,32)27-15-9-19(10-16-27)18-5-3-2-4-6-18/h2-8,17,19,25H,9-16H2,1H3/p+1/fC23H30N5O4S/h26H/q+1 C[NH+]1CCC(=NNc2ccc(cc2S(=O)(=O)N3CCC(CC3)c4ccccc4)[N+](=O)[O-])CC1 C01[X(C23H30N5O4S1)] 183 C01 559 O=S(=O)(c1cc(ccc1NN=C1CC[NH+](CC1)C)[N+](=O)[O-])N1CCC(CC1)c1ccccc1 C[NH]1CCC(=NN[C]2[CH][CH][C]([CH][C]2[S@@]([O])(=O)N2CC[C@H](CC2)[C]2[CH][CH][CH][CH][CH]2)[N]([O])[O])CC1 C[NH]1CCC(CC1)=NN[C]2[CH][CH][C]([CH][C]2[S]([O])(=O)N3CCC(CC3)[C]4[CH][CH][CH][CH][CH]4)N([O])[O] InChIKey=VGZWTXUOQTWBFB-UHFFFAOYSA-N InChI=1S/C23H30N5O4S/c1-26-13-11-20(12-14-26)24-25-22-8-7-21(28(29)30)17-23(22)33(31,32)27-15-9-19(10-16-27)18-5-3-2-4-6-18/h2-8,17,19,25-26H,9-16H2,1H3 InChI=1/C23H30N5O4S/c1-26-13-11-20(12-14-26)24-25-22-8-7-21(28(29)30)17-23(22)33(31,32)27-15-9-19(10-16-27)18-5-3-2-4-6-18/h2-8,17,19,25-26H,9-16H2,1H3 3615.8924454304 -1857.2105742 1-A 23335.6930 125 434 559 |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| -92.29834 -20.66579 -20.66430 -20.64489 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|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|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| 9.8991 13.3042 25.0030 28.8101 32.1969 49.0497 52.8010 58.7981 63.8000 76.4786 96.3997 131.1502 138.1886 150.8081 158.4120 188.7256 195.4500 208.8736 237.2797 239.5727 248.2867 256.5048 273.9482 294.4728 304.9739 329.8401 330.0787 353.6569 366.4452 381.0544 394.5731 408.1798 413.6502 431.2524 456.4465 463.3116 482.4965 498.6335 498.9851 513.3912 531.1435 549.0972 555.1631 564.5223 578.7652 590.1547 605.3775 637.2458 640.8113 676.1424 680.0772 706.8634 722.2197 749.9079 775.3261 782.9380 805.5376 816.2241 849.4901 854.5943 857.1047 864.1815 871.9209 884.9949 889.3284 943.2411 950.2526 956.9367 958.3950 995.9121 1005.0985 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0.22439 0.05143 0.04401 14.24 19.14 35.97 41.45 46.32 70.57 75.97 84.60 91.79 110.04 138.70 188.70 198.82 216.98 227.92 271.53 281.21 300.52 341.39 344.69 357.23 369.05 394.15 423.68 438.79 474.57 474.91 508.83 527.23 548.25 567.70 587.28 595.15 620.48 656.72 666.60 694.20 717.42 717.93 738.66 764.20 790.03 798.76 812.22 832.71 849.10 871.00 916.85 921.98 972.82 978.48 1017.02 1039.11 1078.95 1115.52 1126.47 1158.99 1174.36 1222.23 1229.57 1233.18 1243.36 1254.50 1273.31 1279.55 1357.11 1367.20 1376.82 1378.92 1432.90 1446.11 1460.96 1471.97 1492.47 1506.98 1547.02 1553.64 1564.60 1566.45 1571.31 1587.16 1593.93 1610.53 1625.76 1627.04 1629.43 1630.37 1661.33 1686.47 1703.77 1712.37 1723.62 1729.88 1754.92 1783.55 1787.55 1798.17 1799.35 1821.28 1827.32 1859.54 1865.85 1876.98 1881.26 1890.18 1899.91 1930.09 1957.28 1990.94 1999.86 2005.75 2028.80 2032.06 2044.63 2065.88 2083.17 2104.24 2109.31 2126.91 2159.48 2174.68 2188.92 2192.26 2199.20 2203.60 2212.33 2235.95 2251.39 2264.05 2270.52 2281.87 2314.82 2322.94 2326.43 2335.86 2336.78 2339.67 2342.87 2354.17 2365.32 2366.17 2373.73 2377.82 2384.20 2394.64 2407.40 2486.18 2567.92 2583.00 2601.07 2606.72 2686.63 2784.53 4586.35 4594.52 4610.82 4613.28 4633.31 4637.00 4642.55 4693.25 4699.58 4705.98 4707.30 4714.77 4739.79 4764.31 4765.25 4796.74 4801.86 4821.26 4823.99 4828.36 4840.82 4844.65 4846.40 4861.10 4879.73 4937.41 4956.91 4980.81 5299.45 5487.36 0.567623 0.595688 0.596632 0.504252 -1856.642951 -1856.614887 -1856.613942 -1856.706322 3.098440D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE C[NH+]1CCC(=NNc2ccc(cc2S(=O)(=O)N3CCC(CC3)c4ccccc4)[N+](=O)[O-])CC1 C59489996 RHF 6-31G(d) (6D,10F) C1 472.201852 |X|Y|Z| 136.811882 62.108743 27.568928 61.645136 27 6 7 16 22 4 1 |36.858105| |12.765084|53.358707| |9.371600|25.685857|0.500000| |7.668803|17.209701|0.258686|36.858105| |4.975218|10.401504|0.199255|12.485408|36.858105| |4.415756|8.940450|0.167140|7.610642|12.636284|36.858105| |3.504608|6.343167|0.119811|5.464142|8.031355|15.160409|53.358707| |3.052661|5.243970|0.100024|4.131190|5.251126|8.450027|19.372511|53.358707| |2.535140|4.148728|0.079884|3.303811|4.030116|5.428699|10.990732|18.847824|36.858105| |2.356991|3.802440|0.073528|3.152011|3.870653|4.712575|9.306382|10.724870|13.622357|36.858105| |2.024434|3.171420|0.061747|2.585801|3.042544|3.517134|6.233098|7.062982|7.905610|13.860576|36.858105| |1.874664|2.898045|0.056568|2.293387|2.628834|3.071227|5.211536|6.248098|6.866538|7.981929|13.744830|36.858105| |1.954307|3.031249|0.059085|2.341510|2.666071|3.228313|5.426697|7.058435|7.871862|6.863813|7.924023|13.843987|36.858105| |2.249320|3.569939|0.069207|2.737659|3.172988|4.082510|7.120470|10.749315|13.513811|7.883988|6.856883|7.977893|13.766552|36.858105| |2.288293|3.585507|0.069626|2.612757|2.913208|3.768476|5.922951|8.501814|6.825133|4.675819|4.182061|4.750201|6.998230|10.692850|388.023441| |2.543178|4.090316|0.080548|2.895535|3.279529|4.423044|6.630693|9.562369|6.262042|4.307990|3.656832|3.850179|5.013995|7.343618|93.482458|73.516695| |2.321119|3.547214|0.067567|2.569533|2.752993|3.474258|5.304751|7.056270|5.441556|4.059383|3.708310|4.159340|5.662835|7.259516|94.779886|13.784192|73.516695| |1.929685|2.960712|0.058449|2.153557|2.379629|2.919186|4.466338|5.799288|4.803400|3.765490|3.666964|4.434273|6.469443|7.115423|83.474218|13.378265|13.634999|53.358707| |1.836853|2.833691|0.056944|2.058241|2.307038|2.793746|4.224174|5.312909|4.303408|3.506726|3.422340|4.016867|5.346031|5.722774|51.383520|11.603589|8.877454|17.600156|36.858105| |1.603884|2.435694|0.049060|1.782324|1.976700|2.315039|3.476693|4.174823|3.435178|3.005597|3.088334|3.708373|4.619758|4.372437|34.531171|7.652214|6.872811|10.581829|12.492622|36.858105| |1.510231|2.257750|0.045303|1.637191|1.778570|2.059721|3.039661|3.588813|2.883852|2.545788|2.614896|3.104425|3.787330|3.596289|30.002900|6.581307|6.548100|8.950874|7.520579|12.401756|36.858105| |1.572609|2.339181|0.046396|1.697323|1.825495|2.127660|3.156032|3.769540|3.054266|2.663003|2.739241|3.309176|4.173568|3.928230|34.424368|6.958411|8.063265|10.597363|6.522875|7.593449|12.402147|36.858105| |1.790314|2.685405|0.052914|1.930793|2.077097|2.482547|3.685241|4.546007|3.617406|2.993869|2.964601|3.521673|4.681223|4.818012|50.882408|9.537306|11.952709|17.533989|7.672235|6.504230|7.512240|12.496364|36.858105| |1.350478|2.001143|0.040253|1.459200|1.576989|1.790232|2.629769|3.025764|2.432952|2.225970|2.331528|2.745606|3.169460|2.924071|22.826667|5.109948|5.174602|6.010251|4.894562|7.495980|12.538747|7.490128|4.890857|36.858105| |1.268126|1.866567|0.037724|1.352237|1.451423|1.631227|2.362581|2.675559|2.105545|1.937762|2.005597|2.296684|2.593454|2.455822|19.263845|4.473117|4.436300|4.786342|3.913136|5.298270|7.554363|5.298701|3.913616|13.715192|36.858105| |1.163299|1.702555|0.034441|1.238403|1.324299|1.470573|2.124590|2.372389|1.866444|1.749042|1.824818|2.070945|2.276450|2.137044|16.298295|3.802973|3.808792|3.876236|3.101953|3.996940|5.005729|3.996687|3.102056|7.883146|13.736854|36.858105| |1.129175|1.651844|0.033334|1.211388|1.297016|1.433847|2.085497|2.320664|1.848507|1.757836|1.863911|2.131091|2.302920|2.113474|15.670283|3.606342|3.680558|3.681974|2.893439|3.726713|4.413388|3.725205|2.892412|6.810374|7.936604|13.771221|36.858105| |1.185437|1.741870|0.035019|1.285764|1.383511|1.537340|2.261154|2.536705|2.057334|1.963776|2.116389|2.474878|2.677640|2.389209|17.404916|3.913131|4.067903|4.157411|3.227887|4.297320|4.992183|4.293661|3.225121|7.887577|6.900433|7.963803|13.739809|36.858105| |1.296608|1.918160|0.038477|1.414122|1.529896|1.723112|2.553609|2.916633|2.390367|2.241616|2.412379|2.887665|3.237645|2.860141|21.153267|4.652630|4.858118|5.342874|4.171101|6.054778|7.492533|6.046285|4.165545|13.675078|7.977773|6.891740|7.929609|13.766141|36.858105| |1.646171|2.499167|0.049036|1.966283|2.208097|2.495282|4.053392|4.630174|4.509484|5.130551|7.760589|13.136577|7.817131|5.135607|26.303015|5.456049|6.017343|5.088881|3.475395|3.470521|2.991366|3.166448|3.168625|2.770912|2.310950|2.125152|2.242980|2.657021|3.046937|53.358707| |1.582878|2.391495|0.046997|1.902577|2.132171|2.350628|3.786408|4.152847|3.894978|4.685041|7.073238|8.422430|5.447520|4.098371|21.807119|4.706830|5.078593|4.143557|2.891995|2.895911|2.539310|2.648801|2.645171|2.402993|2.053077|1.920299|2.036165|2.377012|2.641591|21.745809|73.516695| |1.551701|2.336756|0.045963|1.809782|2.006739|2.270912|3.607504|4.156707|3.895290|4.096481|5.419005|8.410442|7.118312|4.693733|26.153861|5.329100|6.038322|5.418685|3.675681|3.868591|3.396538|3.637966|3.472902|3.199950|2.602444|2.391122|2.562883|3.129850|3.650427|21.708838|15.990775|73.516695| |4.963256|10.337402|0.197787|6.456798|7.513124|12.573632|10.396684|9.029896|4.485455|3.716658|2.946724|2.713322|2.956617|3.743676|27.431576|8.653048|6.397475|4.063959|2.857897|2.333678|2.107727|2.177840|2.586314|1.813933|1.667509|1.493431|1.439408|1.529428|1.717433|3.060969|3.723832|3.733280|36.858105| |7.680204|17.223821|0.258663|7.648543|6.500177|7.619250|7.267647|6.394347|3.534134|3.066610|2.525445|2.346076|2.525345|3.070000|22.846973|6.747238|5.682496|3.485485|2.412169|2.024735|1.876873|1.962225|2.308672|1.636337|1.517738|1.370159|1.322189|1.397477|1.554612|2.712670|3.333291|3.332826|12.465803|36.858105| |17.648395|12.299578|0.224117|5.585344|4.145082|3.900748|4.290788|3.867202|2.374458|2.182612|1.892997|1.776942|1.869838|2.148713|15.908386|4.462306|4.039335|2.591673|1.818769|1.588060|1.505072|1.564109|1.783066|1.344684|1.269453|1.163179|1.123671|1.174120|1.283395|2.134629|2.669267|2.649950|4.658460|7.094920|0.500000| |17.648889|12.304723|0.224173|7.088577|4.664831|3.899728|4.314710|3.727694|2.321272|2.203794|1.910579|1.760285|1.813062|2.058403|14.667374|4.034776|3.692946|2.403609|1.695323|1.495870|1.407406|1.457338|1.640001|1.268568|1.194646|1.101661|1.072247|1.124094|1.223091|2.121832|2.686845|2.607450|4.132821|5.591174|0.299197|0.500000| |17.649621|12.329451|0.181439|6.978230|4.596493|4.223717|4.727999|4.166983|2.569937|2.393802|2.063443|1.913934|1.994411|2.288436|16.538729|4.505046|4.283954|2.652880|1.828929|1.600449|1.515127|1.594097|1.819036|1.355115|1.268483|1.164184|1.133029|1.192791|1.305375|2.288705|2.874002|2.817005|4.591180|6.989829|0.299170|0.299169|0.500000| |7.075097|12.419370|0.181969|17.613560|8.776691|6.802825|7.331009|5.679110|3.393544|3.252001|2.674918|2.371201|2.416449|2.816360|19.023311|5.136640|4.795729|2.973138|2.050287|1.779904|1.645326|1.726567|1.969847|1.466512|1.353857|1.240449|1.217108|1.296285|1.426915|2.763859|3.493318|3.315933|5.733487|7.026739|0.143946|0.175268|0.212572|0.500000| |7.204065|12.359909|0.223822|17.625929|8.762014|5.521034|5.905494|4.636555|2.843394|2.782773|2.340227|2.078841|2.097166|2.398133|16.229443|4.444146|3.990630|2.621646|1.857342|1.631320|1.504266|1.551268|1.742167|1.353698|1.261198|1.162106|1.138972|1.205073|1.316267|2.465622|3.147829|2.969267|4.853992|5.598345|0.146097|0.221254|0.176222|0.300681|0.500000| |4.131755|7.583153|0.144877|8.922143|17.620223|8.931428|10.506563|6.813818|4.090658|4.194458|3.283978|2.752272|2.712453|3.161517|19.831077|5.392139|4.694629|3.134200|2.229155|1.934871|1.735958|1.783431|2.006892|1.550839|1.422425|1.304083|1.286100|1.377972|1.519327|3.149632|4.028260|3.686625|5.510357|4.900411|0.096531|0.111414|0.110488|0.214218|0.209530|0.500000| |4.605272|9.298508|0.208726|8.874303|17.490976|8.883239|8.527068|6.137819|3.572966|3.445695|2.779507|2.429495|2.462788|2.892744|19.129592|5.463381|4.450040|3.065713|2.232015|1.923152|1.725384|1.747132|1.970475|1.536593|1.423432|1.301352|1.271261|1.349178|1.486211|2.814268|3.559920|3.361951|6.651182|5.636704|0.110546|0.124445|0.112913|0.173204|0.215723|0.302605|0.500000| |3.076051|5.273154|0.101876|3.897934|4.755064|7.582695|12.718250|26.002112|9.384875|5.807288|4.302009|4.070525|4.833378|7.411165|52.121611|18.021416|10.209048|6.447459|4.347165|3.273672|2.819197|2.952140|3.669465|2.331601|2.068411|1.814775|1.754971|1.906030|2.205495|4.245039|4.927073|5.134485|7.425855|4.989014|0.081386|0.075682|0.084838|0.107477|0.089576|0.120000|0.117938|0.500000| |2.502375|4.084428|0.078953|3.526483|4.493431|5.221271|10.537087|9.802069|8.921377|17.804611|8.970417|5.671380|4.954009|5.627611|27.514376|6.690584|6.157840|4.308338|3.008478|2.611509|2.246120|2.327784|2.596924|1.989801|1.759579|1.601601|1.607384|1.776502|1.998805|5.666349|7.167536|6.050646|3.850027|3.192262|0.063427|0.065612|0.070305|0.100585|0.086749|0.143151|0.109445|0.146665|0.500000| |1.910000|2.961200|0.057868|2.440718|2.847425|3.151211|5.392779|5.707145|5.630406|8.947277|17.779184|8.935941|5.654147|4.948587|24.078882|5.411679|5.490249|4.168270|2.915132|2.710717|2.332892|2.420707|2.563396|2.129350|1.853106|1.709479|1.759638|1.990706|2.226930|9.745013|14.113956|8.811724|2.636084|2.304374|0.049461|0.050639|0.054060|0.070079|0.062405|0.087043|0.072886|0.098556|0.215484|0.500000| |1.810305|2.768546|0.054162|2.105745|2.351829|2.803869|4.525986|5.708952|5.615453|4.954978|5.654156|8.978063|17.815272|8.928379|47.704647|8.286665|10.044458|10.291317|5.894170|5.434582|4.529573|5.217718|5.606938|3.734267|2.948691|2.556618|2.599305|3.090437|3.865804|9.835715|8.871687|14.276516|2.650625|2.306224|0.048560|0.046695|0.051341|0.060278|0.052792|0.065857|0.060959|0.113883|0.107673|0.124650|0.500000| |1.912669|2.994628|0.060432|2.201587|2.525685|3.089340|4.772675|6.091811|5.049871|4.070488|3.909008|4.504461|5.921380|6.583121|50.094474|12.137748|8.316884|12.392145|17.615506|8.854285|5.492351|4.903999|5.603979|4.066993|3.349298|2.765039|2.632905|2.940202|3.671943|5.101261|5.551430|6.785064|3.085440|2.535232|0.052209|0.049170|0.052623|0.060488|0.055044|0.068079|0.068120|0.136943|0.095878|0.091099|0.166351|0.500000| |1.865770|2.873395|0.058176|2.049360|2.279678|2.756015|4.044008|4.984730|3.796433|3.102264|2.956561|3.326913|4.211483|4.693918|44.624726|11.753229|8.159238|12.334748|17.538834|8.793096|6.714308|5.686657|6.886207|4.499066|3.843465|3.027776|2.744895|2.954173|3.693499|3.963790|4.434292|5.404470|2.914572|2.463580|0.051844|0.047695|0.051262|0.056263|0.051406|0.060334|0.061851|0.116828|0.076020|0.071204|0.124447|0.302689|0.500000| |1.570863|2.385126|0.047853|1.769339|1.970024|2.293207|3.500658|4.191185|3.586534|3.227453|3.450002|4.330057|5.348196|4.629977|33.113870|7.039754|6.698672|9.470280|8.896013|17.552998|8.801694|6.796747|5.684127|6.844190|4.731816|3.802809|3.766176|4.607513|6.632026|5.690804|6.029025|8.614041|2.259574|1.965180|0.042895|0.040851|0.043713|0.049324|0.045078|0.054219|0.052976|0.088728|0.076786|0.083989|0.183402|0.217818|0.173613|0.500000| |1.544228|2.344998|0.047654|1.713195|1.905734|2.206280|3.276889|3.848128|3.101723|2.768490|2.827499|3.281503|3.877113|3.741424|28.613769|6.786728|5.786539|7.668812|8.919846|17.556204|8.807177|5.514260|4.882274|6.851426|5.392158|4.128242|3.776857|4.189443|5.523763|4.228957|4.742755|6.027925|2.227324|1.930351|0.042570|0.040210|0.042514|0.047126|0.043827|0.051770|0.052116|0.083682|0.068087|0.070168|0.120038|0.212725|0.215657|0.303043|0.500000| |1.520688|2.268130|0.045712|1.625682|1.757238|2.033831|2.954756|3.463960|2.702168|2.366705|2.379551|2.743716|3.306203|3.281682|28.413438|6.578621|6.247356|7.991340|6.926969|8.946450|17.505552|8.946266|6.926507|9.004170|7.481222|4.844727|4.012942|4.204515|5.600312|3.546992|4.006168|5.116849|2.119413|1.892849|0.042401|0.039295|0.042208|0.045167|0.041511|0.047232|0.047610|0.076787|0.058772|0.059243|0.105244|0.141123|0.202328|0.174321|0.216044|0.500000| |1.540483|2.290344|0.045256|1.682352|1.813272|2.102383|3.159310|3.763813|3.141094|2.795774|2.962022|3.703133|4.661201|4.091155|33.064536|6.465953|7.881909|9.501826|5.707341|6.800813|8.797011|17.552346|8.903179|6.829300|4.726825|3.798573|3.760390|4.596949|6.609553|4.976040|5.323484|7.811738|2.110852|1.905717|0.042266|0.039791|0.043557|0.047795|0.042786|0.049709|0.047973|0.080014|0.067206|0.072737|0.172629|0.128478|0.131515|0.198937|0.139174|0.174265|0.500000| |1.496781|2.201848|0.043659|1.588718|1.687868|1.945272|2.846758|3.336773|2.650061|2.341938|2.399647|2.832575|3.438803|3.281814|28.491355|5.991105|7.071481|7.673193|4.889374|5.514524|8.809853|17.556773|8.929641|6.852170|5.396932|4.130995|3.777793|4.188648|5.520765|3.745237|4.187841|5.571190|2.006789|1.839255|0.041546|0.038577|0.042237|0.044972|0.040519|0.045735|0.044936|0.072461|0.057756|0.059801|0.114902|0.107828|0.127572|0.139199|0.123413|0.215899|0.303081|0.500000| |1.812618|2.708905|0.053654|1.915660|2.045557|2.440552|3.539907|4.303194|3.276558|2.712644|2.631578|3.014462|3.844553|4.127051|44.155950|9.521794|10.470098|12.302924|6.901099|5.695781|6.740987|8.815134|17.519123|4.510914|3.855875|3.035099|2.749442|2.957570|3.697914|3.696047|4.129604|5.185422|2.612449|2.345200|0.050664|0.045977|0.050901|0.053938|0.048049|0.054285|0.054290|0.098707|0.066691|0.063961|0.120606|0.141764|0.203534|0.131476|0.127906|0.203558|0.173822|0.215926|0.500000| |1.828869|2.721987|0.053070|1.961630|2.084854|2.486619|3.694492|4.537946|3.612258|3.002465|2.975211|3.524809|4.649372|4.769744|49.561173|8.871522|14.395156|12.416989|5.618863|4.897748|5.486161|8.830723|17.688736|4.060631|3.347500|2.763147|2.629598|2.934393|3.662777|4.318321|4.722590|6.150125|2.581132|2.346785|0.050462|0.046385|0.052168|0.056272|0.049057|0.056111|0.054342|0.100286|0.072412|0.071539|0.153233|0.126819|0.141965|0.128088|0.107777|0.141119|0.217274|0.212175|0.301771|0.500000| |1.291863|1.899825|0.038500|1.365145|1.461249|1.645036|2.361692|2.672009|2.069961|1.886188|1.922812|2.173171|2.468366|2.396901|19.270624|4.575720|4.435836|4.742887|3.920777|4.999104|7.025010|5.002426|3.923665|8.913873|17.698213|8.938345|5.652523|4.964784|5.657522|2.922688|3.404830|4.223264|1.701768|1.550560|0.036103|0.033742|0.035798|0.037850|0.035343|0.039526|0.039926|0.057978|0.047817|0.049230|0.076797|0.092312|0.112374|0.118079|0.144081|0.232176|0.118039|0.144292|0.112848|0.092343|0.500000| |1.114030|1.623742|0.032929|1.176867|1.253212|1.383803|1.984162|2.197803|1.710563|1.605838|1.663189|1.861852|2.032187|1.932611|14.777690|3.501463|3.475809|3.433217|2.740375|3.379252|4.091146|3.379757|2.741163|5.626920|8.922128|17.716090|8.916849|5.653493|4.961659|2.586198|3.084013|3.746973|1.411692|1.302157|0.031034|0.029360|0.030915|0.032679|0.030773|0.034213|0.034323|0.046766|0.041169|0.043481|0.062470|0.068594|0.075849|0.088515|0.098212|0.115364|0.088449|0.098295|0.076039|0.068575|0.216271|0.500000| |1.062125|1.547549|0.031257|1.136440|1.212849|1.330531|1.928459|2.125981|1.686343|1.618224|1.717021|1.941601|2.066331|1.902042|13.966656|3.238495|3.306608|3.199961|2.493953|3.096366|3.533406|3.095403|2.493270|4.919691|5.642212|8.910847|17.721065|8.902582|5.641328|2.798637|3.367138|4.137110|1.332977|1.231111|0.029357|0.028107|0.029603|0.031713|0.029801|0.033475|0.033077|0.044467|0.041401|0.045437|0.063933|0.064077|0.066171|0.087469|0.087696|0.091234|0.087357|0.087720|0.066268|0.064006|0.124258|0.214578|0.500000| |1.149143|1.685583|0.033839|1.251751|1.346182|1.486784|2.193421|2.443991|1.994514|1.933452|2.111261|2.469121|2.608850|2.295119|16.318015|3.657261|3.844417|3.796304|2.898004|3.711951|4.076539|3.708757|2.895211|5.627992|4.966226|5.655407|8.909074|17.716986|8.936577|3.705407|4.382719|5.754937|1.466788|1.344486|0.031514|0.030355|0.032177|0.035133|0.032677|0.037454|0.036415|0.050515|0.048698|0.055763|0.083089|0.075012|0.073199|0.114113|0.100099|0.096477|0.113865|0.100070|0.073251|0.074851|0.107724|0.124170|0.214548|0.500000| |1.346362|1.999151|0.039939|1.484785|1.613426|1.824621|2.737402|3.150581|2.640383|2.490812|2.735875|3.379997|3.801615|3.218386|23.076773|4.931091|5.281199|5.852533|4.414800|6.290857|6.913567|6.279066|4.405887|8.871970|5.652307|4.961009|5.654951|8.971071|17.705368|4.971517|5.487274|8.147858|1.798803|1.621780|0.036831|0.035250|0.037766|0.041782|0.038286|0.044744|0.043291|0.065530|0.060907|0.069742|0.130781|0.109762|0.103962|0.217525|0.149710|0.139730|0.216554|0.149570|0.103997|0.109392|0.123998|0.107658|0.124399|0.217307|0.500000| |4.153314|7.596028|0.144910|4.874797|5.467788|8.716971|9.514421|10.102842|4.921644|3.829466|3.056557|2.893065|3.266549|4.280872|33.700789|11.450077|7.779441|4.763860|3.284006|2.603945|2.353235|2.454735|2.999934|1.988506|1.816875|1.610232|1.543820|1.643857|1.864852|3.233292|3.867498|3.983263|17.622995|9.024252|0.112299|0.096798|0.111124|0.129317|0.107372|0.123349|0.136606|0.270894|0.105282|0.074498|0.081804|0.097496|0.093862|0.069267|0.068197|0.065993|0.065445|0.062475|0.084826|0.083114|0.051686|0.042128|0.039478|0.043536|0.054282|0.500000| |4.581360|9.215557|0.206002|5.595609|6.660766|8.894220|8.273479|7.364642|3.921254|3.334040|2.704721|2.506495|2.714769|3.359735|24.735384|7.929453|5.631333|3.827891|2.785650|2.288635|2.058244|2.086274|2.444103|1.779667|1.649939|1.479617|1.420013|1.499192|1.676651|2.868285|3.504629|3.517883|17.502847|8.843460|0.123909|0.109912|0.112540|0.131213|0.125770|0.137646|0.191505|0.169678|0.096075|0.067953|0.068354|0.083988|0.080253|0.061072|0.061653|0.057987|0.055806|0.053498|0.069314|0.066647|0.047007|0.039013|0.036580|0.039845|0.048426|0.304332|0.500000| |7.214912|12.365201|0.223806|5.597855|4.881594|5.528573|5.764863|5.386769|3.097118|2.685832|2.266438|2.145899|2.328964|2.795424|21.571406|6.435698|5.397105|3.365706|2.343611|1.973592|1.850204|1.928796|2.269812|1.613375|1.508750|1.360845|1.305143|1.370174|1.521048|2.514043|3.082439|3.125588|8.782346|17.629499|0.221550|0.146241|0.176501|0.144158|0.126581|0.107828|0.126698|0.120554|0.076390|0.057621|0.060068|0.067482|0.067605|0.052674|0.052478|0.052395|0.051532|0.050624|0.065118|0.063867|0.043115|0.036081|0.033773|0.036479|0.043751|0.213754|0.215542|0.500000| 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