Version2.4 2021-05-21T01:35:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+]1CCc2c(sc(c2[C@H](C)NC(=O)Nc3ccc(cc3)Br)n4cccc4)C1 C08619120 RHF 6-31G(d) (6D,7F) CC[NH+]1CCc2c(sc(c2[C@H](C)NC(=O)Nc3ccc(cc3)Br)n4cccc4)C1 C01[X(C22H26Br1N4O1S1)] 159 C1 506 CC[NH+]1CCc2c(C1)sc(c2[C@@H](NC(=O)Nc1ccc(cc1)Br)C)n1cccc1 CC[NH+]1CCc2c(C1)sc(c2[C@@H](NC(=O)Nc1ccc(cc1)Br)C)n1cccc1 CC[NH+]1CCc2c(C1)sc(n3cccc3)c2[C@H](C)NC(=O)Nc4ccc(Br)cc4 InChIKey=ZTRTXAPXDPSGPC-HNNXBMFYSA-O InChI=1S/C22H25BrN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H2,24,25,28)/p+1/t15-/m0/s1 InChI=1/C22H25BrN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H2,24,25,28)/p+1/t15-/m0/s1/fC22H26BrN4OS/h24-26H/q+1 CC[NH+]1CCc2c(sc(c2[C@H](C)NC(=O)Nc3ccc(cc3)Br)n4cccc4)C1 C01[X(C22H26Br1N4O1S1)] 159 C01 506 CC[NH+]1CCc2c(C1)sc(c2[C@@H](NC(=O)Nc1ccc(cc1)Br)C)n1cccc1 CC[NH]1CC[C]2=C(C1)SC(=[C]2[C@@H](NC(=O)N[C]1[CH][CH][C]([CH][CH]1)Br)C)N1C=[CH][CH]=C1 CC[NH]1CCc2c(C1)sc(n3cccc3)c2[C@H](C)NC(=O)N[C]4[CH][CH][C](Br)[CH][CH]4 InChIKey=GRXQLQYDZIIUEP-HNNXBMFYSA-N InChI=1S/C22H26BrN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15,26H,3,10,13-14H2,1-2H3,(H2,24,25,28)/t15-/m0/s1 InChI=1/C22H26BrN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15,26H,3,10,13-14H2,1-2H3,(H2,24,25,28)/t15-/m0/s1/f/h24-25H 3222.0014247889 -4108.0872882 1-A 24990.7790 122 384 506 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.10989 -92.09801 -64.52136 -58.66088 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4.8040 13.6767 14.2114 1.2738 54.0142 18.3373 9.5379 1.9578 32.7679 40.1683 6.3270 0.7049 22.0665 0.0355 13.1642 32.5399 20.1364 0.0281 22.8533 35.5982 29.4793 9.4223 1.0427 20.5315 1.4903 1.7227 36.6474 29.4070 15.8067 10.2904 26.2199 48.9514 7.2455 24.5219 47.6908 1.5803 2.5097 6.2076 15.7155 16.9843 280.0719 2.7173 276.4815 7.5005 23.9775 35.3694 1.5915 51.3860 32.2250 15.4522 5.0088 54.7591 60.7331 16.4738 19.2239 68.8886 33.1948 12.6257 3.7382 7.9484 114.7971 77.0550 16.2017 0.2383 8.0772 14.9243 4.8000 82.7451 3.8035 82.8282 33.2908 171.6116 9.0079 778.0033 312.9244 2.2735 129.8232 37.8350 41.9992 261.3841 7.9255 6.5563 30.8355 7.9577 4.8252 2.8603 4.2763 46.0841 8.1556 2.6037 1.3704 5.3050 10.2957 23.2346 4.2904 7.4646 1.6140 2.6491 2.1502 0.7822 1.4407 0.7093 1.0268 39.1140 13.6692 26.2764 6.5279 3.4638 1.8900 4.3982 1.6326 2.0996 1.9866 1.3371 0.3761 0.2627 1.0067 0.3677 0.5247 1.0232 0.2610 1.6356 1.5027 0.1581 0.2827 0.3961 4.2661 1.8589 4.5123 1.0730 0.6408 0.3032 2.1087 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0.8529 0.6170 0.6215 0.4110 0.8539 0.0544 0.0547 0.2128 0.3396 0.4970 0.2592 0.8512 0.7007 0.4020 0.8226 0.7527 0.8420 0.5177 0.6507 0.6715 0.5557 0.3650 0.8570 0.5677 0.3643 0.3472 0.1988 0.3772 0.3510 0.2532 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 7 1 6 6 6 6 16 6 6 6 1 6 7 6 8 7 6 6 6 6 6 6 35 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9578.3482 40185.1933 47308.6081 0.99973 -0.02342 -0.00063 0.02342 0.99972 0.00233 0.00058 -0.00235 1.00000 1 0.00904 0.00216 0.00183 0.18842 0.04491 0.03815 16.87 17.36 36.82 42.64 55.03 65.00 80.15 87.18 109.37 119.50 141.30 160.22 192.77 218.44 234.65 272.96 303.47 314.32 329.07 336.25 379.64 384.49 400.83 427.30 437.02 471.31 497.83 516.91 562.62 583.73 603.38 608.77 660.75 685.80 713.70 742.00 744.11 791.29 807.05 822.16 887.90 894.77 940.80 947.96 960.29 997.58 1005.51 1047.17 1136.98 1146.35 1160.64 1162.73 1201.51 1204.98 1234.17 1274.66 1292.50 1322.00 1329.76 1338.70 1361.77 1375.10 1382.08 1412.23 1419.49 1444.89 1477.35 1507.75 1522.31 1530.58 1563.58 1572.61 1584.49 1589.16 1605.12 1606.52 1629.87 1643.55 1655.57 1694.98 1709.72 1725.56 1729.21 1737.46 1750.93 1755.81 1784.83 1796.89 1826.67 1833.34 1871.77 1888.35 1890.26 1934.31 1978.38 1991.40 2005.11 2027.84 2054.73 2076.86 2097.44 2101.94 2124.85 2155.31 2161.89 2186.10 2202.47 2236.76 2239.32 2248.77 2251.64 2255.31 2274.16 2281.84 2298.51 2341.82 2347.34 2354.88 2358.90 2365.42 2371.41 2372.75 2387.54 2392.84 2398.17 2411.40 2463.12 2471.62 2514.51 2579.97 2595.32 2604.01 2839.85 4635.76 4639.51 4646.48 4681.11 4711.75 4714.61 4722.02 4738.90 4741.02 4747.27 4761.00 4765.67 4799.90 4818.80 4822.57 4828.17 4897.24 4900.39 4936.54 4952.09 4974.94 4976.70 4984.45 5298.62 5470.13 5577.23 0.489968 0.516305 0.517249 0.427525 -4107.597320 -4107.570983 -4107.570039 -4107.659763 3.009358D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CC[NH+]1CCc2c(sc(c2[C@H](C)NC(=O)Nc3ccc(cc3)Br)n4cccc4)C1 C08619120 RHF 6-31G(d) (6D,10F) C1 473.101070 |X|Y|Z| 68.916792 139.225830 29.292923 65.504207 24 6 7 16 19 4 1 |36.858105| |12.522996|36.858105| |7.554479|12.635329|53.358707| |7.371829|9.291335|25.682028|0.500000| |5.985054|7.561666|17.220683|0.258654|36.858105| |4.312846|4.959905|10.430947|0.205731|12.512112|36.858105| |3.649969|4.414420|9.160862|0.181274|7.626630|12.619248|36.858105| |3.840993|5.013079|10.576968|0.197795|6.856411|7.671538|14.147765|36.858105| |2.922330|3.602432|6.367179|0.125978|4.240953|4.747627|7.421697|11.042547|388.023441| |2.611755|3.054051|5.382670|0.109422|4.000407|5.062761|8.243111|7.747572|77.720715|36.858105| |2.866618|3.310145|6.076745|0.124224|4.905315|7.200655|13.113115|8.167655|52.303328|14.106024|36.858105| |2.516834|2.775349|4.819037|0.099707|4.063079|5.882714|7.203732|5.036467|33.379461|7.544189|12.547087|36.858105| |2.227597|2.447328|4.122607|0.085301|3.343979|4.453916|5.468654|4.294162|31.468915|7.367008|9.017554|17.618500|0.500000| |2.556093|2.708984|4.647959|0.100536|3.880983|5.617904|5.872058|4.277408|27.303103|5.301031|7.520194|12.433806|0.248836|36.858105| |2.471003|2.719680|4.609764|0.091909|4.132835|5.744256|6.102892|4.420418|28.107313|5.497117|7.881117|12.952210|0.252723|7.651262|53.358707| |2.138521|2.297491|3.733682|0.074998|3.265980|4.179648|4.230444|3.341555|22.147963|4.107136|5.139513|7.778068|0.199676|6.151834|18.605595|36.858105| |1.977015|2.093998|3.367176|0.068913|2.857372|3.609101|3.681488|2.979308|20.272594|3.760888|4.524839|6.948684|0.199585|6.363372|11.406071|15.932788|73.516695| |2.043896|2.193470|3.475970|0.068540|3.065942|3.687582|3.621223|2.983138|19.679002|3.426447|4.081810|5.231827|0.136410|4.360030|11.310193|13.963094|14.910113|53.358707| |1.803695|1.907095|2.943982|0.058350|2.537324|2.930328|2.857187|2.442832|16.395958|2.762843|3.152099|3.871203|0.105293|3.465552|7.083185|7.648233|11.628754|18.349604|36.858105| |1.636081|1.717598|2.636663|0.052897|2.216774|2.556648|2.536762|2.198175|15.103850|2.556372|2.848252|3.527650|0.100290|3.261416|5.902026|6.270639|11.634742|10.509154|13.714210|36.858105| |1.482620|1.544328|2.331455|0.046786|1.937040|2.178206|2.148515|1.901012|13.114507|2.159644|2.360404|2.809083|0.079731|2.659880|4.501896|4.318997|8.000046|6.977104|7.944947|13.757539|36.858105| |1.457275|1.513870|2.259087|0.045023|1.883293|2.074118|2.019160|1.803571|12.323484|1.984790|2.165517|2.503358|0.069682|2.369852|4.039252|3.687023|6.471527|6.197479|6.870439|7.932424|13.789772|36.858105| |1.570253|1.637061|2.440624|0.048188|2.065334|2.255801|2.167043|1.929309|12.983478|2.074744|2.287468|2.613893|0.071210|2.441328|4.355622|3.907191|6.459295|7.058413|7.904477|6.853988|7.953016|13.790305|36.858105| |1.756832|1.848541|2.798590|0.054964|2.416547|2.686240|2.568101|2.242493|14.903344|2.418618|2.723170|3.163582|0.084734|2.882797|5.588319|5.184261|7.982746|10.840460|13.709790|7.941106|6.912785|7.983252|13.785186|36.858105| |1.283476|1.323298|1.945603|0.038886|1.595398|1.724934|1.681811|1.529676|10.526769|1.661764|1.783086|2.010771|0.056207|1.934880|3.120493|2.706858|4.832121|4.265919|4.081534|4.590773|6.687815|10.054789|6.693674|4.603852|2539.412838| |2.197286|2.504083|4.182286|0.085606|3.103173|3.758873|5.189178|4.994202|50.093057|13.671154|7.718033|6.247534|0.206051|4.611948|6.425171|3.872837|6.598609|4.408645|2.688312|2.566122|2.177325|1.974702|2.027046|2.328932|56.599091|53.358707| |2.020550|2.243260|3.674309|0.077099|2.703642|3.255496|4.183687|3.975323|36.406097|7.713265|5.787277|5.428750|0.188276|4.540864|5.490371|3.521730|6.368883|3.969482|2.493984|2.455064|2.104156|1.888143|1.904221|2.152091|54.728359|18.775046|36.858105| |1.779620|1.962883|3.127050|0.064903|2.304814|2.686895|3.301879|3.203576|28.857296|5.349139|4.263429|4.186157|0.144029|3.579828|4.636691|3.135067|5.736835|3.649815|2.360139|2.368701|2.059796|1.843818|1.838682|2.047804|54.023585|11.708100|14.114042|36.858105| |1.760488|1.967157|3.114298|0.063304|2.308507|2.644802|3.268558|3.233453|29.858630|5.349604|4.153409|3.961327|0.132823|3.227366|4.660267|3.141526|5.548581|3.770712|2.433413|2.410427|2.098357|1.894612|1.904675|2.128082|55.356481|11.708629|8.496760|13.311888|36.858105| |1.977461|2.253333|3.642236|0.073084|2.712982|3.141678|4.079909|4.066638|39.828595|7.715484|5.385091|4.747488|0.155244|3.612152|5.551451|3.535600|5.982268|4.223286|2.633951|2.528821|2.169443|1.975685|2.023194|2.304350|56.943019|18.777508|8.505588|8.496260|14.113083|36.858105| |4.989256|7.668382|17.298681|0.260093|7.729614|6.371471|7.524775|12.705569|48.078572|4.843265|5.040448|3.696490|0.089816|3.359180|4.699531|2.759528|4.413884|3.480153|2.153829|1.938606|1.708541|1.646208|1.770040|2.030152|48.206032|4.935924|3.063537|2.589505|2.624559|3.156787|36.858105| |17.590949|8.958332|7.542907|0.147816|4.604700|3.493633|3.064790|3.257710|18.451744|2.311767|2.488954|2.210681|0.055156|2.232378|2.973603|1.921007|3.172064|2.525255|1.657903|1.510659|1.381026|1.364628|1.468748|1.628244|41.271048|2.697366|1.831590|1.633857|1.623651|1.809323|4.163196|0.500000| |17.557146|8.787105|9.324956|0.217645|5.286769|4.177514|3.602965|3.773832|20.756345|2.621938|2.868102|2.524477|0.062270|2.622045|3.295006|2.100446|3.496686|2.694555|1.750417|1.603629|1.452695|1.418240|1.515145|1.689406|42.592294|3.014433|2.066095|1.809931|1.767705|1.971238|4.724426|0.302746|0.500000| |17.603288|8.721223|9.095142|0.179164|6.412823|4.556440|3.630012|3.630922|19.602646|2.551172|2.864805|2.576764|0.062791|2.642581|3.511984|2.245130|3.672718|2.940335|1.907148|1.717793|1.556075|1.535755|1.664622|1.868208|45.871507|2.929324|1.981240|1.747373|1.728617|1.939145|4.439628|0.303184|0.300048|0.500000| |8.858768|17.628283|12.414695|0.215067|5.604332|4.166340|4.005993|4.801106|25.998376|2.975982|3.107221|2.583087|0.064401|2.509370|3.388362|2.119265|3.467140|2.745888|1.766654|1.607009|1.450958|1.418965|1.523758|1.707982|42.483508|3.360480|2.221343|1.953370|1.958771|2.233907|7.564022|0.216603|0.210798|0.172467|0.500000| |8.766561|17.622998|12.400840|0.182233|7.242852|4.646220|4.135084|4.630910|24.258402|2.920249|3.157279|2.677212|0.065822|2.559845|3.676426|2.294161|3.676448|3.038910|1.944968|1.735833|1.564786|1.546424|1.686931|1.907913|45.977463|3.287115|2.141687|1.894912|1.926134|2.214082|6.760819|0.211079|0.172110|0.209262|0.301917|0.500000| |5.136682|6.806329|12.451016|0.182449|17.615896|8.768753|6.695657|6.407598|29.682549|3.880278|4.603902|3.829933|0.089238|3.484893|5.560306|3.249482|4.959356|4.290988|2.605034|2.244318|1.965238|1.929038|2.140922|2.518766|55.484617|4.147250|2.605550|2.256982|2.311124|2.741271|7.321087|0.117539|0.121990|0.150906|0.145777|0.212528|0.500000| |6.874625|7.235769|12.316538|0.216770|17.666767|8.809805|5.547696|4.993608|24.468020|3.319726|4.003977|3.550667|0.082425|3.555492|4.990232|3.027772|4.776023|3.925174|2.439180|2.137109|1.887150|1.849209|2.031726|2.355808|53.680146|3.651241|2.400086|2.074475|2.063541|2.373788|5.632921|0.142832|0.162920|0.237307|0.144476|0.193117|0.301070|0.500000| |3.700297|4.110756|7.611357|0.146925|8.951513|17.605981|8.862642|5.807507|29.080390|4.621585|6.620309|6.272391|0.129124|5.815360|9.712339|5.050059|7.375984|6.130244|3.450547|2.916988|2.446035|2.333508|2.576491|3.148846|64.756039|4.883939|3.113949|2.617835|2.603198|3.075631|4.908713|0.086070|0.098089|0.111803|0.097034|0.112345|0.216907|0.208477|0.500000| |4.337638|4.611662|9.137036|0.208869|8.878710|17.543303|8.874371|6.139274|29.780327|4.528038|6.224095|5.546520|0.118503|6.161084|6.907734|3.910549|6.283320|4.604018|2.757572|2.459881|2.109892|1.997236|2.143864|2.515623|56.992087|4.764808|3.175306|2.610493|2.502637|2.893892|5.340719|0.096742|0.122858|0.128397|0.109183|0.115090|0.173455|0.219476|0.305039|0.500000| |2.271958|2.371920|3.928950|0.084164|3.267560|4.408564|4.461100|3.463475|22.853120|4.294366|5.510587|8.841766|0.219667|17.661764|9.266763|6.593996|14.088296|6.191522|3.731208|3.639448|2.934479|2.555143|2.582632|3.026732|70.493088|5.470078|4.107772|3.402821|3.055646|3.301580|2.830889|0.055907|0.064564|0.065620|0.061312|0.062910|0.083320|0.085420|0.131402|0.132309|0.500000| |2.862273|2.984220|5.179423|0.113172|4.515597|6.904382|6.167877|4.369256|25.921068|4.634261|6.627582|8.738426|0.173999|17.584195|9.538420|5.589863|9.658085|5.761092|3.378994|3.098436|2.562491|2.330717|2.439551|2.889980|64.968383|5.289589|3.724910|3.023497|2.796166|3.145727|3.549698|0.068419|0.081567|0.083759|0.075158|0.077875|0.108655|0.117436|0.202311|0.231834|0.302458|0.500000| |2.540484|2.685995|4.599907|0.102275|3.633481|5.031436|5.557687|4.294453|28.417663|5.439645|7.018578|8.834598|0.212120|17.557768|7.589558|4.653847|8.706380|4.804803|2.919802|2.805694|2.350613|2.106835|2.151275|2.484312|59.841731|6.555905|5.053986|3.835622|3.313108|3.642759|3.371004|0.061716|0.073757|0.071697|0.070277|0.069342|0.089636|0.092341|0.133836|0.158267|0.301242|0.300541|0.500000| |2.485570|2.799338|4.729558|0.091648|4.238229|5.576675|6.239861|4.706634|30.218625|5.767258|7.728213|9.213905|0.206829|5.699506|25.949717|9.536336|11.173549|10.723845|4.998294|4.059709|3.163598|2.902531|3.187900|4.114219|76.697864|6.628160|3.933687|3.381395|3.552802|4.395867|3.656704|0.061355|0.066732|0.071613|0.071360|0.078570|0.122151|0.101966|0.188729|0.129087|0.140777|0.149630|0.127189|0.500000| |2.183795|2.365394|3.747911|0.072632|3.387104|3.998803|3.844095|3.171035|20.396141|3.453327|4.141519|4.950840|0.124123|4.078146|10.881209|9.457625|10.892794|26.078215|9.337118|5.752967|4.295410|4.092967|4.926514|7.653432|99.462824|4.310545|2.787467|2.547278|2.664401|3.043112|2.746525|0.054978|0.058035|0.064453|0.059897|0.067769|0.099293|0.088089|0.139652|0.098632|0.112831|0.113925|0.092894|0.238842|0.500000| |1.636659|1.720341|2.662500|0.053862|2.216837|2.598983|2.625257|2.263634|15.763476|2.728226|3.029756|3.874230|0.114048|3.598179|6.231728|6.813106|14.688216|9.521177|8.899304|17.822215|8.949865|5.658623|4.950330|5.647744|130.256418|3.797680|2.717701|2.628511|2.634708|2.728096|1.969946|0.041851|0.044890|0.047471|0.044906|0.047889|0.061669|0.058974|0.081374|0.070126|0.114958|0.091975|0.085964|0.115497|0.143332|0.500000| |1.390473|1.443486|2.171882|0.043832|1.781940|1.999240|1.987077|1.772346|12.356962|2.030077|2.191678|2.595126|0.074744|2.493449|4.009798|3.744655|7.220700|5.648898|5.655949|8.949007|17.753326|8.937715|5.657868|4.975447|219.580649|2.822179|2.036759|2.016439|2.037465|2.070786|1.595557|0.036074|0.038039|0.040366|0.037878|0.040442|0.049916|0.048261|0.061461|0.054280|0.076995|0.066159|0.062163|0.077904|0.098224|0.216522|0.500000| |1.526529|1.586015|2.336202|0.045956|1.970151|2.110070|2.014436|1.814523|12.169465|1.909726|2.091562|2.336635|0.063293|2.194821|3.832360|3.291206|5.426187|5.730696|5.634349|4.945019|5.653750|8.921565|17.754596|8.929457|219.391603|2.527598|1.742123|1.684365|1.748991|1.858485|1.688140|0.039905|0.040741|0.045025|0.041015|0.045657|0.057058|0.054216|0.066455|0.055661|0.063726|0.061500|0.054292|0.078798|0.116577|0.107528|0.124345|0.500000| |1.874505|1.980505|2.987430|0.058010|2.619669|2.862010|2.691882|2.355242|15.384213|2.455696|2.782121|3.143968|0.082348|2.841668|5.630923|4.857409|7.181891|9.988080|8.890177|5.640472|4.970736|5.673721|8.966056|17.692764|130.416739|3.157058|2.113117|1.994036|2.083870|2.289465|2.154535|0.048248|0.049578|0.055690|0.050464|0.057396|0.077124|0.071123|0.094392|0.073276|0.080824|0.080626|0.068095|0.118693|0.234135|0.123954|0.107873|0.216506|0.500000| |2.098086|2.300250|3.792024|0.081410|2.772759|3.387901|4.281663|3.987108|34.333822|6.935642|5.790467|5.547473|0.183257|5.111512|5.379688|3.445835|6.349916|3.834061|2.415761|2.383546|2.048268|1.838388|1.851538|2.087825|53.453976|12.156575|17.813541|8.637426|5.777640|5.866255|3.092199|0.052528|0.060363|0.057146|0.063146|0.060181|0.072601|0.068879|0.088695|0.094821|0.126402|0.114415|0.172074|0.103432|0.074652|0.073394|0.055208|0.047111|0.056958|0.500000| |1.647051|1.793555|2.817627|0.058841|2.071691|2.389015|2.843633|2.758474|23.919123|4.183869|3.535643|3.572586|0.120180|3.220880|4.043640|2.814974|5.265064|3.309960|2.187805|2.233478|1.969318|1.758769|1.735332|1.907456|52.155723|7.977993|8.824868|17.796179|8.497544|5.814869|2.293595|0.042230|0.046735|0.044971|0.049678|0.048024|0.056138|0.052490|0.064847|0.065415|0.087254|0.076283|0.096665|0.080859|0.063795|0.069115|0.054211|0.044243|0.051276|0.197390|0.500000| |1.618488|1.799558|2.799779|0.056624|2.076837|2.333843|2.803672|2.794441|25.007879|4.184117|3.418703|3.316956|0.108343|2.769693|4.075408|2.825631|5.000531|3.487841|2.303176|2.302546|2.035795|1.845921|1.845494|2.036367|54.522297|7.978133|5.815182|8.498093|17.795668|8.823910|2.339803|0.041797|0.044985|0.044193|0.049889|0.049286|0.058225|0.052059|0.064316|0.061387|0.074102|0.067857|0.078151|0.086841|0.068526|0.069444|0.055262|0.047262|0.055221|0.122805|0.195194|0.500000| |2.009579|2.319216|3.724504|0.073183|2.791737|3.160785|4.080371|4.160471|40.173633|6.933299|5.100955|4.391977|0.135609|3.318793|5.503369|3.480147|5.697590|4.308926|2.677687|2.520913|2.170192|2.002717|2.077197|2.377483|57.619583|12.150691|5.864651|5.777166|8.638956|17.808052|3.275895|0.051249|0.054975|0.054757|0.063793|0.064241|0.080284|0.067401|0.086662|0.078993|0.084203|0.082624|0.090706|0.127183|0.088232|0.074085|0.057006|0.053285|0.066412|0.126022|0.122801|0.197449|0.500000| 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