Version2.1 2021-01-15T09:23:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSCC[C@@]1([C@H]2[C@@H]([C@@H]([NH2+]1)c3ccccc3O)C(=O)N(C2=O)c4ccccc4[N+](=O)[O-])C(=O)[O-] C34145018 RHF 6-31G(d) (6D,7F) CSCC[C@@]1([C@H]2[C@@H]([C@@H]([NH2+]1)c3ccccc3O)C(=O)N(C2=O)c4ccccc4[N+](=O)[O-])C(=O)[O-] C01[X(C22H21N3O7S1)] 156 C1 541 CSCC[C@]1([NH2+][C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1[N+](=O)[O-])c1ccccc1O)C(=O)[O-] CSCC[C@]1([NH2+][C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1[N+](=O)[O-])c1ccccc1O)C(=O)[O-] CSCC[C@]1([NH2+][C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3[N+]([O-])=O)c4ccccc4O)C([O-])=O InChIKey=WJSVCFHFAAOHLG-VDNWNZSNSA-N InChI=1S/C22H21N3O7S/c1-33-11-10-22(21(29)30)17-16(18(23-22)12-6-2-5-9-15(12)26)19(27)24(20(17)28)13-7-3-4-8-14(13)25(31)32/h2-9,16-18,23,26H,10-11H2,1H3,(H,29,30)/t16-,17-,18-,22+/m0/s1 InChI=1/C22H21N3O7S/c1-33-11-10-22(21(29)30)17-16(18(23-22)12-6-2-5-9-15(12)26)19(27)24(20(17)28)13-7-3-4-8-14(13)25(31)32/h2-9,16-18,23,26H,10-11H2,1H3,(H,29,30)/t16-,17-,18-,22+/m0/s1/f/h23H CSCC[C@@]1([C@H]2[C@@H]([C@@H]([NH2+]1)c3ccccc3O)C(=O)N(C2=O)c4ccccc4[N+](=O)[O-])C(=O)[O-] C01[X(C22H21N3O7S1)] 156 C01 541 CSCC[C@]1([NH2+][C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1[N+](=O)[O-])c1ccccc1O)C(=O)[O-] CSCC[C@]1([NH2][C@H]([C@@H]2[C@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])[C]1[CH][CH][CH][CH][C]1O)[C]([O])=O CSCC[C@]1([NH2][C@@H]([C]2[CH][CH][CH][CH][C]2O)[C@@H]3[C@H]1C(=O)N([C]4[CH][CH][CH][CH][C]4N([O])[O])C3=O)C([O])=O InChIKey=JSCVCRPALLRCBL-VDNWNZSNSA-N InChI=1S/C22H21N3O7S/c1-33-11-10-22(21(29)30)17-16(18(23-22)12-6-2-5-9-15(12)26)19(27)24(20(17)28)13-7-3-4-8-14(13)25(31)32/h2-9,16-18,26H,10-11,23H2,1H3/t16-,17-,18-,22+/m0/s1 InChI=1/C22H21N3O7S/c1-33-11-10-22(21(29)30)17-16(18(23-22)12-6-2-5-9-15(12)26)19(27)24(20(17)28)13-7-3-4-8-14(13)25(31)32/h2-9,16-18,26H,10-11,23H2,1H3/t16-,17-,18-,22+/m0/s1 3745.2243054156 -1930.1160206 1-A 15193.5173 123 418 541 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.93842 -20.62582 -20.62194 -20.59699 -20.59408 -20.58559 -20.49141 -20.48331 -15.87920 -15.70884 -15.66025 -11.41188 -11.40021 -11.34370 -11.34142 -11.33285 -11.32803 -11.32017 -11.31605 -11.29790 -11.29061 -11.28735 -11.28478 -11.28446 -11.28229 -11.28119 -11.27541 -11.26684 -11.26280 -11.26063 -11.25934 -11.25416 -11.25377 -8.94887 -6.63186 -6.63045 -6.62835 -1.65803 -1.47372 -1.44909 -1.44056 -1.41619 -1.39509 -1.35411 -1.32823 -1.28001 -1.22335 -1.18657 -1.14962 -1.12332 -1.11862 -1.08540 -1.07036 -1.04465 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0.8493 0.8077 0.8186 0.8346 0.8571 0.8471 0.8264 0.8291 0.5910 0.6048 0.6666 0.7811 0.5309 0.5217 0.7581 0.6296 0.7682 0.5224 0.8421 0.6293 0.8130 0.7444 0.7991 0.1367 0.6224 0.5655 0.8330 0.5654 0.8244 0.5446 0.6030 0.7466 0.5635 0.8352 0.5456 0.8571 0.7708 0.7133 0.3387 0.5558 0.1407 0.4651 0.2696 0.6418 0.3226 0.5238 0.8529 0.5600 0.6464 0.8142 0.7587 0.8117 0.4545 0.1121 0.2151 0.5569 0.7572 0.5424 0.2764 0.8187 0.8571 0.5298 0.8445 0.4677 0.8256 0.7687 0.7650 0.8303 0.8340 0.7864 0.8483 0.8501 0.3028 0.7887 0.2578 0.2039 0.7391 0.6405 0.8363 0.6510 0.4876 0.8117 0.7622 0.8545 0.4660 0.7263 0.3039 0.3110 0.4536 0.8453 0.8499 0.2363 0.6151 0.7871 0.5994 0.8370 0.5766 0.7491 0.7213 0.2940 0.8365 0.5551 0.7773 0.5764 0.8559 0.7230 0.8335 0.4729 0.7269 0.2849 0.8541 0.8194 0.7293 0.8461 0.7647 0.2378 0.4318 0.4144 0.6930 0.7757 0.5723 0.8563 0.7843 0.6144 0.7829 0.5719 0.5384 0.2614 0.0181 0.2071 0.7808 0.5326 0.7580 0.8475 0.8197 0.2702 0.2080 0.7432 0.8468 0.8562 0.6571 0.7172 0.2238 0.2027 0.3528 0.1986 0.3522 0.3511 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 6 16 6 6 6 6 1 6 1 6 1 7 1 1 6 6 6 6 6 6 8 6 8 7 6 8 6 6 6 6 6 6 7 8 8 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 12.00000 15.99491 15.99491 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 12565.5467 18522.1218 24182.8958 0.99991 0.01304 -0.00157 -0.01304 0.99991 -0.00107 0.00155 0.00109 1.00000 1 0.00689 0.00468 0.00358 0.14363 0.09744 0.07463 13.76 32.09 41.46 47.74 68.87 87.20 92.83 104.08 113.88 122.70 145.76 156.10 167.74 195.70 213.76 219.72 242.83 260.63 277.26 283.34 310.21 328.85 378.39 402.01 424.07 445.58 456.36 459.94 529.78 558.58 600.15 608.37 649.21 686.78 710.75 713.81 734.68 769.30 777.04 812.34 825.79 844.72 871.42 901.41 915.64 952.42 976.99 997.35 1005.13 1046.81 1099.11 1124.21 1128.09 1143.90 1162.94 1180.98 1207.58 1218.95 1222.96 1257.10 1268.41 1290.67 1297.93 1301.26 1314.50 1328.13 1387.34 1397.67 1419.75 1429.29 1444.82 1491.67 1509.99 1534.99 1544.50 1554.21 1582.84 1600.55 1612.89 1614.01 1630.44 1637.74 1648.62 1655.44 1672.36 1726.18 1735.89 1748.52 1763.64 1769.20 1784.98 1806.05 1831.33 1875.47 1889.37 1905.27 1923.13 1932.80 1968.76 1983.03 2000.81 2014.63 2036.71 2043.57 2050.53 2059.26 2065.89 2069.78 2089.54 2111.76 2140.54 2178.03 2185.94 2212.76 2229.87 2244.36 2249.18 2325.11 2326.84 2335.45 2337.38 2344.65 2351.88 2373.82 2407.73 2411.04 2495.00 2563.54 2564.48 2587.36 2609.16 2685.12 2846.98 2850.51 2968.95 4609.09 4641.07 4650.01 4754.55 4756.04 4758.67 4760.14 4774.65 4776.42 4779.21 4836.82 4857.74 4868.97 4878.94 4890.43 4893.75 4904.47 4948.13 4984.41 5389.12 5744.13 0.449633 0.477147 0.478092 0.387710 -1929.666388 -1929.638873 -1929.637929 -1929.728311 3.031427D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE CSCC[C@@]1([C@H]2[C@@H]([C@@H]([NH2+]1)c3ccccc3O)C(=O)N(C2=O)c4ccccc4[N+](=O)[O-])C(=O)[O-] C34145018 RHF 6-31G(d) (6D,10F) C1 471.110022 |X|Y|Z| 70.666474 90.496245 44.834127 65.940297 20 6 7 18 2 |36.858105| |10.530904|388.023441| |6.864501|74.536636|36.858105| |4.578410|49.553084|12.432467|36.858105| |3.559994|32.596748|7.393936|12.422722|36.858105| |2.834036|25.386109|4.795746|7.304826|12.385381|36.858105| |2.686930|23.474688|4.329816|6.124512|8.936212|17.624755|0.500000| |2.461601|21.002755|3.821394|5.026345|7.703305|12.359398|0.239245|36.858105| |2.227281|18.480298|3.293122|4.114896|5.920042|8.660770|0.220522|17.651151|0.500000| |2.651555|22.033810|4.173480|5.052806|7.844705|7.683594|0.163323|12.268075|0.245281|36.858105| |2.583888|20.777089|3.971693|4.556782|6.991297|6.533430|0.156561|8.962112|0.232431|17.645954|0.500000| |3.338171|28.954135|6.098927|7.608806|12.648955|7.965071|0.162987|7.954337|0.162963|12.731896|0.259012|53.358707| |3.569589|29.322544|6.441699|6.711704|9.527489|5.977539|0.136886|5.917304|0.135542|9.230243|0.245134|25.341772|0.500000| |3.417885|30.484638|5.986530|7.371389|9.032823|6.642446|0.137188|6.630521|0.137018|9.081872|0.183304|25.778619|0.314812|0.500000| |2.387249|19.296136|3.418143|3.866960|5.026308|4.954874|0.113025|7.116355|0.166962|12.525700|0.248844|10.358530|0.182999|0.201780|36.858105| |2.508642|19.978798|3.451682|3.697824|4.397758|4.029035|0.093468|4.974201|0.118104|7.455139|0.168474|9.095870|0.175344|0.203463|13.701458|36.858105| |2.198254|17.065457|2.806066|2.936858|3.333490|3.155472|0.075904|3.800757|0.095086|4.975685|0.122158|6.122358|0.121815|0.135230|7.872525|13.747625|36.858105| |1.915914|14.808138|2.408586|2.555317|2.928594|2.900862|0.071225|3.590434|0.093719|4.417579|0.112015|5.087500|0.100084|0.107838|6.818426|7.958276|13.785678|36.858105| |1.858459|14.505031|2.394161|2.604903|3.089100|3.188817|0.078690|4.185177|0.113074|5.022115|0.128511|5.274562|0.101406|0.107446|7.893220|6.911321|7.962299|13.761868|36.858105| |2.034615|16.168251|2.757579|3.091002|3.873253|4.094160|0.098704|5.930727|0.158998|7.580825|0.185554|6.832759|0.126408|0.133415|13.664911|7.978044|6.884178|7.940591|13.787318|36.858105| |1.908290|15.181275|2.584760|2.946031|3.750978|4.239876|0.106301|6.423874|0.199868|6.782372|0.181374|6.048227|0.111515|0.113589|8.000452|5.241596|4.614946|5.236905|8.036273|13.996618|73.516695| |2.244827|19.294689|3.271231|4.233476|5.391837|7.850774|0.167261|12.537365|0.251660|7.269929|0.153393|7.750746|0.122844|0.155993|6.138555|4.636234|3.755797|3.638741|4.233520|5.634054|10.580896|36.858105| |2.001448|16.768033|2.763054|3.383956|4.109114|5.307768|0.124184|7.829088|0.195741|5.865261|0.131250|6.154346|0.103417|0.126348|5.903800|4.509457|3.885432|3.986150|4.844518|6.249501|12.070893|15.977198|73.516695| |2.374403|21.167425|3.477409|4.726008|5.451732|8.059622|0.171298|8.102840|0.172207|5.470740|0.121539|7.051982|0.112735|0.149372|4.608904|3.889565|3.218743|3.037292|3.336589|4.101767|7.410499|13.867392|14.925084|53.358707| |2.704785|25.018779|4.250131|6.437398|7.321776|12.532286|0.250415|7.864499|0.167441|5.411215|0.125330|7.807363|0.124449|0.157567|4.163597|3.586837|2.923237|2.702894|2.918868|3.577113|6.475675|8.228598|9.831903|18.564813|36.858105| |2.788535|26.504240|4.212670|6.280033|5.933781|7.826747|0.193553|5.320249|0.124036|4.138400|0.100483|6.240069|0.105672|0.128938|3.357707|3.029645|2.541566|2.349037|2.486957|2.937747|5.282676|5.551835|7.531469|11.388724|16.112642|73.516695| |2.136667|18.809695|2.907260|3.725821|3.949382|5.117487|0.122217|5.126915|0.122464|3.956122|0.092418|5.196600|0.088028|0.112782|3.637378|3.241057|2.835188|2.725963|2.942177|3.404306|6.128155|7.764414|11.996143|18.243490|7.729470|12.005869|36.858105| |2.192223|19.472072|2.880301|3.588574|3.561885|4.180046|0.100111|4.077851|0.097263|3.466230|0.081451|4.799335|0.082810|0.108733|3.309958|3.125908|2.786700|2.627827|2.727988|3.045108|5.257585|5.494533|8.960734|10.768877|5.923223|10.311051|13.799673|36.858105| |1.949672|16.885049|2.422844|2.890854|2.836559|3.234659|0.080839|3.184207|0.079232|2.785316|0.067462|3.825479|0.068200|0.085289|2.722828|2.616035|2.416448|2.319146|2.387537|2.580866|4.489777|4.066624|7.066436|7.028475|4.239951|7.712439|7.922005|13.748378|36.858105| |1.740239|14.766731|2.137813|2.525727|2.534973|2.944999|0.075788|2.945542|0.075786|2.535962|0.062561|3.388352|0.061076|0.073542|2.477772|2.338550|2.185783|2.148855|2.250874|2.419897|4.325101|3.744046|6.733615|6.163545|3.743909|6.758192|6.837151|7.941557|13.784432|36.858105| |1.709514|14.446927|2.145219|2.567503|2.659821|3.218430|0.084011|3.273726|0.086000|2.707951|0.067086|3.515507|0.063007|0.074666|2.605622|2.384587|2.208678|2.202072|2.367752|2.589265|4.774014|4.271796|7.783973|6.944584|4.089391|7.157974|7.883960|6.888027|7.962153|13.768523|36.858105| |1.868131|15.993733|2.446321|3.023938|3.231702|4.148286|0.106440|4.265784|0.110501|3.316451|0.080706|4.225166|0.073966|0.088911|3.099784|2.747548|2.476462|2.455668|2.691456|3.050879|5.714052|6.017624|10.523152|10.481575|5.547250|9.128020|13.673125|7.992285|6.917371|7.969256|13.790675|36.858105| |1.770316|14.896872|2.325149|2.852081|3.165804|4.194159|0.113348|4.445726|0.123876|3.328625|0.083332|4.080996|0.072244|0.082778|3.050412|2.623282|2.363238|2.387511|2.690535|3.094141|6.122266|5.918638|10.544907|8.805170|5.110103|8.146393|7.626852|5.090607|4.521211|5.146032|7.868160|13.038599|53.358707| |1.594547|13.175637|2.033936|2.424585|2.668402|3.372208|0.092502|3.630202|0.103981|2.864553|0.073205|3.498931|0.063236|0.070929|2.704221|2.354469|2.171819|2.233792|2.521308|2.820099|5.624273|4.569846|8.699403|6.368635|3.878350|6.353377|5.424683|4.113073|3.926807|4.702294|7.116282|8.404656|21.802289|73.516695| |1.882345|15.904535|2.544579|3.184015|3.655360|5.173177|0.145776|5.366080|0.154967|3.751317|0.094924|4.545114|0.079907|0.089607|3.264059|2.740103|2.414009|2.417115|2.748666|3.260696|6.611088|6.653509|10.673226|9.632428|6.091928|9.292533|6.772560|4.569857|3.875760|4.109014|5.500708|8.336828|21.671659|16.038281|73.516695| |3.484354|28.869079|6.486291|7.464845|12.025983|7.387915|0.205628|5.747352|0.144931|6.223691|0.192600|10.638435|0.231090|0.159917|4.259545|3.751158|2.960201|2.657581|2.818520|3.469718|6.154953|4.065171|5.924555|5.333612|4.854906|7.587233|3.056416|2.769582|2.311593|2.125638|2.244202|2.657009|3.676519|4.175730|5.563696|36.858105| |3.519829|27.300199|6.031904|5.880003|8.105688|5.419237|0.143731|4.926458|0.126314|6.145314|0.204839|10.442159|0.286360|0.157463|4.474600|4.076883|3.201350|2.828608|2.950761|3.587693|6.158303|3.616034|5.486389|4.603358|3.908129|6.152891|2.711147|2.506642|2.120950|1.949702|2.038912|2.374418|3.266470|3.777278|4.824247|15.403150|73.516695| |3.204398|26.288780|5.322893|6.170307|8.080293|6.636733|0.221283|4.971236|0.133550|4.794298|0.146517|7.362932|0.151492|0.121481|3.489919|3.075255|2.522291|2.322023|2.483114|3.001353|5.512895|3.687332|5.433731|4.966016|4.616887|7.542348|2.917219|2.616587|2.216642|2.070623|2.207156|2.602952|3.674972|4.188825|5.652951|15.749271|15.080714|73.516695| |17.606477|57.205337|5.102894|3.807871|3.025467|2.505546|0.066336|2.200094|0.055668|2.336626|0.063015|3.891989|0.083369|0.082161|2.139272|2.252844|2.010547|1.767143|1.709121|1.850509|3.094109|2.046442|3.277184|2.964405|2.448980|4.544036|1.999218|2.074713|1.873768|1.674936|1.632076|1.761865|2.262295|2.677361|3.114018|2.931670|5.219920|4.890530|0.500000| |17.595276|55.930445|6.426557|4.301075|3.505232|2.765881|0.071974|2.466983|0.061922|2.734603|0.074183|4.705513|0.105431|0.099045|2.505876|2.692542|2.365321|2.034565|1.948915|2.119768|3.486846|2.243286|3.582846|3.174453|2.605849|4.667797|2.091027|2.146206|1.906575|1.700491|1.670342|1.826068|2.356839|2.781616|3.262477|3.444412|6.450767|5.474472|0.300649|0.500000| |17.604432|56.043809|6.431035|4.367177|3.504063|2.795717|0.075269|2.413837|0.061479|2.583256|0.071299|4.356324|0.096102|0.088250|2.295486|2.369334|2.076569|1.831248|1.794946|1.973549|3.330850|2.169158|3.436096|3.099016|2.615827|4.787850|2.039165|2.059028|1.835562|1.658334|1.645481|1.802684|2.356277|2.779070|3.298438|3.621191|6.500312|6.065570|0.300615|0.299201|0.500000| |6.644436|56.357294|17.628686|8.828382|6.598389|4.451481|0.118356|3.563668|0.088273|3.853599|0.106880|7.148871|0.160760|0.134515|3.134070|3.101391|2.561695|2.239963|2.249775|2.587872|4.394673|2.989506|4.533626|4.246244|3.807812|6.722777|2.625694|2.556168|2.184800|1.965201|1.993094|2.265330|2.992771|3.447748|4.317474|7.171413|11.879082|10.966779|0.136365|0.168439|0.200236|0.500000| |6.443272|56.551434|17.570292|8.723821|6.802244|4.443076|0.108866|3.810053|0.090870|4.472693|0.118069|9.279213|0.220372|0.190714|3.773142|3.971330|3.176941|2.652848|2.588784|2.966343|4.809630|3.254430|4.964212|4.550570|3.881441|6.580518|2.796519|2.786018|2.348943|2.069565|2.070788|2.353566|3.042551|3.501734|4.309026|6.072488|11.422329|8.374410|0.134021|0.193408|0.161426|0.303165|0.500000| |4.291037|48.254610|8.831711|17.517151|8.820508|6.616568|0.147107|4.878809|0.108549|4.832471|0.115290|9.555743|0.162679|0.221061|3.908287|3.834602|3.062145|2.640406|2.659221|3.118688|5.193261|4.478042|6.364888|7.198628|6.962828|12.398541|4.235031|4.264325|3.337287|2.817731|2.803882|3.295544|4.064608|4.480073|5.780065|5.447647|8.253946|8.289736|0.102826|0.113273|0.108704|0.173799|0.203982|0.500000| |4.282280|45.585550|8.873661|17.626469|8.988431|6.884441|0.179768|4.535399|0.107593|4.238106|0.109474|7.606427|0.140303|0.147961|3.302098|3.107034|2.547496|2.273266|2.342444|2.753861|4.800519|3.910275|5.596815|6.132108|6.476897|12.611948|3.656027|3.479027|2.850219|2.527394|2.587738|3.037115|3.940399|4.365882|5.813026|6.663705|8.924649|11.461685|0.101695|0.107165|0.117484|0.217497|0.173056|0.304910|0.500000| 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|1.763931|13.469833|2.145015|2.248038|2.518047|2.497406|0.062299|2.998237|0.079403|3.536533|0.091683|4.221227|0.084016|0.089601|4.924326|5.651322|8.916653|17.726468|8.926023|5.651089|7.522525|3.074461|6.009629|3.593864|2.364850|3.720667|2.434575|2.377599|2.146418|2.005360|2.039957|2.230533|2.949620|3.657753|3.858721|2.316627|4.372069|3.654164|0.045601|0.052040|0.046849|0.055736|0.065234|0.064585|0.056211|0.124927|0.214157|0.500000| |1.687092|13.080369|2.129370|2.311965|2.709574|2.847515|0.071906|3.666866|0.102837|4.117201|0.108863|4.421920|0.085559|0.089324|5.646789|4.973860|5.644631|8.867802|17.737077|9.006712|13.148407|3.770276|7.864855|4.103765|2.638901|4.047018|2.726892|2.515085|2.246280|2.160205|2.291624|2.571874|3.560908|4.457535|4.706954|2.517671|4.640582|4.031014|0.043386|0.048866|0.045504|0.056155|0.063133|0.065299|0.058752|0.107907|0.123853|0.213515|0.500000| |1.863023|15.007186|2.518358|2.926694|3.669058|4.360676|0.108859|6.691150|0.207414|6.111686|0.153674|5.717285|0.102566|0.110107|6.806365|4.719024|4.201394|4.719720|6.825429|10.068560|35.479580|7.139785|16.581478|6.438092|3.919454|5.625965|3.945651|3.284911|2.791729|2.718253|3.060939|3.736297|5.533755|6.612334|7.706286|3.281344|5.663761|5.319553|0.047455|0.052780|0.050647|0.066446|0.072211|0.081886|0.075349|0.107965|0.094590|0.108768|0.182004|0.500000| |2.443880|22.210485|3.256470|4.074646|3.898832|4.335171|0.100973|4.137511|0.095932|3.683242|0.085329|5.353592|0.091630|0.126690|3.522643|3.432769|3.012483|2.753230|2.792530|3.118926|5.222596|5.278605|8.331851|9.999264|6.013054|10.494512|8.997536|17.752026|8.901744|5.647136|4.962561|5.679986|5.624810|6.075337|6.978989|2.947569|4.773449|4.851088|0.064025|0.066669|0.062829|0.078240|0.088020|0.141927|0.106455|0.097669|0.078733|0.068762|0.070233|0.088628|0.500000| 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