Version2.4 2021-05-28T14:20:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](C)n1c(=O)c(c([nH]c1=S)[O-])C(c2cccc[nH+]2)c3c([nH]c(=S)n(c3=O)[C@@H](C)CC)[O-] C13151349 RHF 6-31G(d) (6D,7F) CC[C@@H](C)n1c(=O)c(c([nH]c1=S)[O-])C(c2cccc[nH+]2)c3c([nH]c(=S)n(c3=O)[C@@H](C)CC)[O-] C01[X(C22H26N5O4S2)] 171 C1 555 CC[C@H](n1c(=S)[nH]c(c(c1=O)C(c1c([O-])[nH]c(=S)n(c1=O)[C@H](CC)C)c1cccc[nH+]1)[O-])C CC[C@H](n1c(=S)[nH]c(c(c1=O)C(c1c([O-])[nH]c(=S)n(c1=O)[C@H](CC)C)c1cccc[nH+]1)[O-])C CC[C@@H](C)N1C(=S)NC(=C(C(c2cccc[nH+]2)C3=C([O-])NC(=S)N([C@@H](C)CC)C3=O)C1=O)[O-] InChIKey=GZVAYFWSQZCOPY-ONXXMXGDSA-M InChI=1S/C22H27N5O4S2/c1-5-11(3)26-19(30)15(17(28)24-21(26)32)14(13-9-7-8-10-23-13)16-18(29)25-22(33)27(20(16)31)12(4)6-2/h7-12,14,28-29H,5-6H2,1-4H3,(H,24,32)(H,25,33)/p-1/t11-,12+,14? InChI=1/C22H27N5O4S2/c1-5-11(3)26-19(30)15(17(28)24-21(26)32)14(13-9-7-8-10-23-13)16-18(29)25-22(33)27(20(16)31)12(4)6-2/h7-12,14,28-29H,5-6H2,1-4H3,(H,24,32)(H,25,33)/p-1/t11-,12+,14?/fC22H26N5O4S2/h28-29h,23-25H/q-1 CC[C@@H](C)n1c(=O)c(c([nH]c1=S)[O-])C(c2cccc[nH+]2)c3c([nH]c(=S)n(c3=O)[C@@H](C)CC)[O-] C01[X(C22H26N5O4S2)] 171 C01 555 CC[C@H](n1c(=S)[nH]c(c(c1=O)C(c1c([O-])[nH]c(=S)n(c1=O)[C@H](CC)C)c1cccc[nH+]1)[O-])C CC[C@H]([N]1[C](S)[NH][C]([C]([C]1=O)[C@H]([C]1[C](=O)[NH][C]([N]([C]1[O])[C@H](CC)C)S)[C]1[NH][CH]=[CH][CH][CH]1)=O)C CC[C@H](C)N1[C]([O])[C]([C@H]([C]2[CH][CH]C=CN2)[C]3C(=O)N[C](S)N([C@H](C)CC)C3=O)C(=O)N[C]1S InChIKey=CFIOZNUPARNBFH-DABQJJPHSA-N InChI=1S/C22H28N5O4S2/c1-5-11(3)26-19(30)15(17(28)24-21(26)32)14(13-9-7-8-10-23-13)16-18(29)25-22(33)27(20(16)31)12(4)6-2/h7-12,14,23H,5-6H2,1-4H3,(H2,24,28,32)(H2,25,29,33)/t11-,12+,14- InChI=1/C22H28N5O4S2/c1-5-11(3)26-19(30)15(17(28)24-21(26)32)14(13-9-7-8-10-23-13)16-18(29)25-22(33)27(20(16)31)12(4)6-2/h7-12,14,23H,5-6H2,1-4H3,(H2,24,28,32)(H2,25,29,33)/t11-,12+,14-/f/h24-25,32-33H 4049.3735271476 -2215.0938396 1-A 15367.9928 129 426 555 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.77299 -91.77177 -20.41646 -20.40000 -20.39999 -20.39547 -15.58071 -15.52091 -15.51253 -15.50594 -15.50483 -11.27678 -11.27238 -11.25373 -11.25160 -11.24624 -11.23595 -11.23402 -11.23126 -11.21680 -11.19645 -11.18333 -11.16614 -11.16014 -11.15389 -11.12529 -11.12466 -11.11433 -11.11205 -11.11135 -11.10894 -11.09173 -11.08778 -8.78416 -8.78269 -6.46782 -6.46632 -6.46454 -6.46392 -6.46303 -6.46249 -1.29315 -1.28460 -1.27422 -1.26805 -1.26257 -1.21007 -1.20573 -1.12016 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0.8138 0.8542 0.8556 0.5033 0.0968 0.5698 0.1149 0.8047 0.6405 0.1034 0.7218 0.6178 0.7655 0.8544 0.0550 0.4198 0.7892 0.8310 0.5962 0.8549 0.7574 0.8297 0.6527 0.3262 0.8473 0.6551 0.6829 0.7301 0.8183 0.7074 0.5470 0.8356 0.8328 0.7911 0.7222 0.4666 0.8236 0.4139 0.2203 0.6247 0.4264 0.2395 0.6655 0.7911 0.2023 0.7900 0.8525 0.2969 0.6742 0.3252 0.8571 0.8198 0.3542 0.8409 0.8525 0.3326 0.8294 0.8547 0.5207 0.6769 0.5076 0.5075 0.8499 0.6591 0.7252 0.7885 0.5854 0.1672 0.5386 0.4978 0.1737 0.7297 0.7132 0.5251 0.8567 0.8536 0.8263 0.4481 0.7262 0.7262 0.3614 0.7315 0.5322 0.7251 0.7365 0.5681 0.4355 0.5887 0.8562 0.8425 0.8443 0.7618 0.8531 0.7081 0.6447 0.8489 0.8480 0.7475 0.6303 0.6790 0.8306 0.5732 0.4315 0.8177 0.7683 0.8378 0.8439 0.6531 0.7414 0.5152 0.6863 0.7579 0.2956 0.2446 0.7174 0.1043 0.8335 0.8390 0.8571 0.7826 0.2100 0.8324 0.8517 0.3935 0.4317 0.6354 0.8202 0.1955 0.6511 0.2135 0.5621 0.3777 0.2510 0.4509 0.3486 0.3314 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 56 57 58 59 6 6 6 1 6 7 6 8 6 6 7 1 6 16 8 6 6 6 6 6 6 7 1 6 6 7 1 6 16 7 6 8 6 1 6 6 6 8 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 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 12.00000 31.97207 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 1.00783 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 11850.6792 18661.0502 24348.9375 0.99945 -0.02529 0.02147 0.02520 0.99967 0.00445 -0.02158 -0.00391 0.99976 1 0.00731 0.00464 0.00356 0.15229 0.09671 0.07412 25.19 31.17 37.47 52.56 65.85 72.85 79.01 93.96 100.45 116.69 129.60 142.02 167.76 211.13 239.27 264.39 266.04 277.23 283.96 297.76 304.50 319.36 332.69 337.51 352.44 356.58 371.05 393.65 398.98 427.27 434.07 469.19 481.52 524.96 560.09 567.27 606.81 626.18 631.27 676.61 690.82 699.67 760.62 776.89 779.11 808.80 840.33 873.20 903.65 912.50 961.72 998.67 1017.15 1033.33 1056.18 1067.62 1070.55 1085.14 1088.26 1130.91 1170.38 1199.30 1211.49 1222.92 1224.61 1241.58 1255.50 1261.76 1294.87 1319.16 1328.78 1377.12 1387.16 1390.53 1436.60 1511.63 1514.79 1521.80 1558.96 1566.96 1576.30 1577.80 1590.32 1599.08 1606.02 1634.53 1643.89 1694.65 1712.14 1750.58 1764.47 1771.66 1789.30 1799.56 1812.09 1824.45 1843.04 1882.75 1901.28 1903.39 1916.75 1954.14 1961.48 1976.35 1999.47 2038.21 2054.69 2060.01 2114.75 2122.26 2128.42 2140.18 2210.19 2210.99 2221.45 2234.60 2237.99 2245.10 2248.60 2252.84 2254.36 2275.29 2278.18 2339.29 2342.93 2350.30 2352.26 2355.40 2356.34 2363.05 2366.33 2368.06 2376.09 2377.66 2380.48 2381.07 2389.90 2406.44 2460.93 2560.79 2622.69 2639.31 2662.64 2720.26 2725.65 4567.77 4574.24 4601.62 4602.47 4607.81 4608.68 4676.83 4677.17 4683.58 4699.14 4703.00 4708.02 4714.02 4766.50 4778.89 4792.42 4793.93 4837.46 4862.30 4866.75 4903.17 4934.52 4939.73 5057.90 5578.81 5589.44 0.507505 0.537587 0.538531 0.443906 -2214.586334 -2214.556253 -2214.555309 -2214.649934 3.173738D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE CC[C@@H](C)n1c(=O)c(c([nH]c1=S)[O-])C(c2cccc[nH+]2)c3c([nH]c(=S)n(c3=O)[C@@H](C)CC)[O-] C13151349 RHF 6-31G(d) (6D,10F) C1 488.142623 |X|Y|Z| 92.161868 70.552831 43.547929 65.666581 19 6 7 14 5 |36.858105| |12.467071|36.858105| |7.409821|12.407936|36.858105| |6.762522|9.025450|17.741229|0.500000| |4.850027|7.462814|12.468113|0.250409|36.858105| |6.379383|7.504610|12.798339|0.260207|7.655762|53.358707| |5.377074|6.121945|7.586124|0.157790|6.148654|17.901993|36.858105| |5.382916|6.676913|7.115586|0.142698|6.408096|11.490425|15.754580|73.516695| |4.132211|4.280600|5.022473|0.118186|4.373312|10.608768|13.451409|14.406945|36.858105| |3.782853|3.735574|4.460365|0.113486|3.804677|9.317161|7.814521|9.466302|13.637456|36.858105| |4.180456|4.097576|5.211569|0.141179|4.190291|11.382845|7.001412|8.635456|8.047999|13.649999|53.358707| |3.633438|3.493879|4.291111|0.121853|3.567615|8.178797|5.126227|6.888172|5.854924|9.348679|26.049011|0.500000| |5.214267|5.351064|7.778100|0.219103|5.517698|19.303402|7.770606|9.685871|6.742079|7.771614|19.368890|0.265232|36.858105| |4.518037|4.535219|6.129944|0.218295|4.695628|9.473971|4.670218|6.782975|4.207213|4.808731|9.953279|0.200711|11.134596|388.023441| |3.117014|3.027243|3.471725|0.090862|3.071968|6.483841|5.292318|7.244551|8.102490|15.539760|11.603157|0.221251|5.435989|28.160788|73.516695| |3.354541|3.433872|3.731710|0.089715|3.459636|6.674112|7.341929|11.274206|12.471069|7.694032|6.919760|0.117319|4.380344|22.401860|11.967691|36.858105| |2.711032|2.774507|3.069965|0.076674|2.941448|5.302843|5.038568|7.814574|7.610826|6.698431|6.180542|0.111734|3.757023|20.309578|12.838885|12.572175|36.858105| |2.374589|2.369895|2.553441|0.065186|2.430884|4.254997|3.796677|6.078754|5.182890|5.093728|5.079173|0.096672|3.101258|17.628843|10.865832|7.377080|13.571801|36.858105| |2.059287|2.069440|2.242654|0.058153|2.174290|3.645088|3.110220|5.038528|3.990716|4.088484|4.370254|0.085925|2.705491|15.973498|8.762179|5.000040|7.972794|13.980271|36.858105| |1.978421|2.027685|2.240914|0.058346|2.223869|3.613447|3.029503|4.905088|3.789852|3.892384|4.298355|0.084907|2.693505|16.083674|8.043180|4.447900|6.870939|7.908094|13.517796|36.858105| |2.160754|2.262071|2.559287|0.065944|2.584696|4.180183|3.555463|5.692444|4.489669|4.476504|4.888139|0.094173|3.078615|17.964016|8.751347|5.132371|8.074257|6.964441|8.051383|14.061224|36.858105| |2.528069|2.664053|3.041413|0.076511|3.036691|5.162436|4.685449|7.310730|6.424567|5.904085|5.935492|0.108771|3.692019|20.368375|10.878317|7.825648|14.368619|8.157738|7.084411|8.140960|14.175847|53.358707| |2.698071|2.929755|3.427398|0.084724|3.525982|5.827958|5.407159|8.466487|7.016037|5.913080|6.192225|0.110133|4.019282|21.772296|9.762033|7.641350|9.622998|5.897551|5.150354|5.840039|9.255323|25.486726|0.500000| |3.124573|3.329028|3.497001|0.082744|3.431746|5.717731|6.146795|11.632140|7.245350|4.943765|5.196879|0.090591|3.580262|19.297017|7.841132|12.541652|7.860311|5.594098|4.227933|3.918076|4.532318|8.643503|0.188617|36.858105| |2.916702|3.017864|3.003161|0.072233|2.913091|4.681149|4.647828|9.161713|5.111487|3.881931|4.275962|0.076636|2.984028|16.760478|6.417921|7.610702|5.642878|4.842225|3.756603|3.354893|3.619506|6.204631|0.127754|13.553078|36.858105| |2.646353|2.804794|2.749695|0.066384|2.763650|4.076452|3.849884|7.942404|3.935441|3.113746|3.603392|0.065449|2.589112|15.013064|5.152496|5.081288|4.204506|3.722842|3.117164|2.897129|3.128277|5.088299|0.107719|8.100073|13.610458|53.358707| |2.469465|2.571588|2.476341|0.060570|2.467794|3.618395|3.302793|6.706998|3.363308|2.757068|3.241259|0.059604|2.331971|13.781903|4.629685|4.203905|3.593358|3.334907|2.844144|2.617727|2.755730|4.347035|0.090360|5.871563|9.344650|26.034138|0.500000| |2.549850|2.803163|2.787741|0.067028|2.927690|4.023459|3.727283|7.875926|3.659020|2.911862|3.452480|0.062745|2.530739|14.834681|4.762061|4.405010|3.787248|3.273466|2.846727|2.763605|3.066496|4.917589|0.108458|6.781260|7.730657|19.363369|0.265952|36.858105| |2.198071|2.403942|2.347444|0.057615|2.488258|3.272231|2.860395|5.918444|2.769243|2.314383|2.831859|0.052416|2.097916|12.740391|3.841590|3.164483|2.847893|2.578025|2.328010|2.279152|2.468592|3.767809|0.081742|4.227107|4.807069|9.979981|0.201996|11.172996|388.023441| |2.685232|3.041617|3.156038|0.074899|3.431256|4.607396|4.359432|9.241577|4.231488|3.279443|3.874516|0.069568|2.855056|16.457570|5.254873|4.954286|4.271333|3.477983|3.032633|3.043384|3.542673|5.854636|0.137283|7.813051|6.771998|11.338306|0.166674|14.136040|49.584026|53.358707| |2.953226|3.314477|3.586310|0.084204|3.789014|5.615704|5.760571|11.521154|5.992834|4.303788|4.822717|0.084572|3.457164|19.018050|6.738014|7.487341|6.078380|4.438153|3.696502|3.704601|4.522478|8.316423|0.208025|13.633687|7.814799|9.634281|0.143516|7.859193|33.464755|18.067298|36.858105| |2.876348|3.286633|3.771444|0.089322|4.150956|5.982059|5.843581|10.690541|6.098410|4.566986|5.213901|0.091304|3.742898|20.537796|7.068374|6.564957|6.006800|4.264941|3.706284|3.944935|5.182542|9.674042|0.291341|8.195039|5.318541|6.621431|0.107763|5.434162|27.078848|11.386068|15.457439|73.516695| |2.495338|2.906091|3.069777|0.073648|3.549156|4.289077|3.794657|7.899396|3.550295|2.880892|3.549062|0.064456|2.678034|15.910441|4.616662|3.809672|3.457837|2.874635|2.611771|2.712878|3.185381|5.015454|0.119920|5.069298|4.433670|7.025216|0.118075|7.616930|42.428938|17.381094|7.699982|12.743840|36.858105| |2.584536|3.050148|3.363646|0.080466|4.012753|4.756786|4.185689|8.449908|3.902899|3.164518|3.915907|0.070688|2.965292|17.455055|5.009689|4.031577|3.712258|2.999638|2.737431|2.908364|3.533901|5.629507|0.141523|5.101953|4.150466|6.044504|0.102102|5.805106|32.100952|12.887086|8.120643|16.765914|17.766147|0.500000| |2.628270|3.150528|3.212929|0.076634|3.817874|4.231967|3.606266|7.826855|3.187770|2.619733|3.334935|0.060660|2.597530|15.744899|4.151557|3.259990|2.876190|2.441667|2.215374|2.268193|2.602515|4.056980|0.095051|4.107648|3.789067|6.018505|0.106672|6.097634|39.985581|10.339302|5.423348|9.028437|12.459722|0.251490|36.858105| |2.078312|2.357976|2.482456|0.061373|2.821854|3.470336|2.958810|5.855612|2.878975|2.445177|3.029460|0.056216|2.250944|13.752703|4.042215|3.132800|3.022063|2.621068|2.469097|2.606423|2.998717|4.453989|0.102365|3.963007|3.647385|5.825336|0.103628|5.939222|40.191479|10.179502|5.341341|9.274106|12.418716|0.251357|7.435206|36.858105| |1.939834|2.152464|2.295340|0.057420|2.543467|3.306930|2.827452|5.372106|2.887918|2.496935|3.037972|0.056870|2.198299|13.403039|4.228954|3.244126|3.323150|2.921276|2.826211|3.057619|3.527948|5.047177|0.113303|4.029362|3.659127|5.592297|0.099680|5.207236|33.187122|8.634934|5.261355|9.420574|7.424487|0.190421|4.843746|12.466015|36.858105| |2.825575|2.805457|2.742401|0.067199|2.588764|4.277384|4.071034|7.680231|4.573549|3.693131|4.081662|0.074336|2.805880|15.992459|6.312452|6.567009|5.132632|4.878694|3.735685|3.190100|3.287615|5.435829|0.107322|8.056737|15.671657|11.598048|0.220957|5.430194|28.207870|6.452296|5.300226|7.255004|3.460856|0.091244|3.085558|2.980754|3.023913|73.516695| |17.571572|8.777769|6.563310|0.159694|4.455020|9.351939|6.323910|10.802053|4.932639|4.440471|6.443616|0.111596|5.602389|31.523270|6.398694|3.947987|3.081660|2.687375|2.282643|2.159316|2.350423|3.803021|0.082026|3.559199|3.321158|3.966504|0.075168|2.736485|16.406403|3.902380|3.231297|5.501130|2.585816|0.074237|2.658374|2.145619|2.025745|5.799135|0.500000| |17.527085|8.812949|5.441951|0.141155|4.044355|6.430312|4.300251|8.016371|3.471311|3.179032|4.633420|0.084405|4.021755|25.870488|4.818088|2.975208|2.436853|2.174963|1.898647|1.816281|1.961712|3.085085|0.066629|2.848090|2.748900|3.462124|0.067079|2.443449|15.310660|3.422464|2.690026|4.586723|2.341366|0.066214|2.501961|1.970937|1.830283|4.797411|0.302347|0.500000| |17.541651|8.753640|6.825145|0.202150|4.487724|8.156135|4.686009|7.856747|3.792139|3.685147|5.854579|0.106961|5.495021|37.494224|5.466038|3.051812|2.547375|2.255529|1.980653|1.912636|2.079923|3.266996|0.070652|2.783540|2.581166|3.186435|0.060912|2.263907|14.011960|3.260992|2.646422|4.678060|2.254752|0.065449|2.349113|1.910356|1.802115|4.478734|0.301401|0.300964|0.500000| |8.887474|17.483929|9.035085|0.227059|6.874905|7.590047|4.616898|8.891388|3.471350|3.126198|4.697957|0.084565|4.409891|29.329440|4.642888|2.885353|2.411546|2.093523|1.859316|1.835527|2.036181|3.197267|0.071457|2.841095|2.616649|3.390695|0.064226|2.525343|15.869186|3.702174|2.881434|5.126231|2.673803|0.077583|2.962592|2.209708|2.003815|4.346255|0.173342|0.216172|0.209168|0.500000| |8.858331|17.657405|8.796487|0.175788|6.942026|8.835184|6.344058|14.465840|4.371983|3.618630|5.095118|0.088429|4.583443|26.728487|5.256812|3.655750|2.885835|2.449576|2.122460|2.071438|2.315263|3.744596|0.084555|3.717075|3.410280|4.382907|0.081489|3.240171|19.570630|4.756204|3.727690|6.360550|3.297347|0.094353|3.667059|2.608015|2.338035|5.532957|0.213058|0.211145|0.172905|0.302871|0.500000| |4.034359|5.463620|8.827672|0.217572|17.550165|9.596146|5.596918|9.527788|4.300062|3.896765|5.965783|0.105057|5.706291|35.655967|5.634532|3.380823|2.985107|2.457736|2.229888|2.323795|2.738639|4.330160|0.103771|3.285340|2.745221|3.524335|0.064159|2.748419|16.631080|4.443092|3.672777|7.518572|3.428380|0.111016|3.537432|2.791896|2.567912|4.344535|0.106077|0.094486|0.108401|0.142280|0.140448|0.500000| |4.521044|6.896660|8.874307|0.217371|17.521560|7.586709|4.640618|8.807780|3.520962|3.149590|4.717524|0.084823|4.422422|29.397566|4.671469|2.912380|2.523641|2.138304|1.935540|1.977453|2.262348|3.532984|0.082062|2.930649|2.573050|3.393614|0.062857|2.654578|16.595903|4.130217|3.214657|6.127742|3.204638|0.098095|3.580642|2.613968|2.331736|4.117444|0.110558|0.109381|0.118105|0.208423|0.176129|0.301518|0.500000| |4.482247|6.682300|8.761898|0.174752|17.645290|9.229570|6.612747|13.987364|4.619093|3.785777|5.325085|0.091942|4.800484|27.721985|5.460720|3.785659|3.154511|2.569675|2.280103|2.329983|2.730681|4.434788|0.107106|3.953474|3.310884|4.343648|0.077847|3.468924|20.542398|5.705104|4.567410|8.823437|4.396972|0.139484|4.847260|3.315070|2.906770|5.084466|0.119051|0.107013|0.110473|0.164508|0.202230|0.300271|0.300303|0.500000| |3.352967|3.276315|3.408106|0.083291|3.073478|5.931001|6.056606|9.652949|8.884045|6.709607|6.318706|0.110383|3.991601|21.040426|11.274580|17.610215|9.159956|7.326026|4.816900|4.020222|4.294204|7.908696|0.150421|9.140587|7.722720|6.730806|0.118938|4.045332|21.375024|5.748658|5.643907|8.626952|3.285808|0.093685|2.905412|2.770795|2.853849|14.227824|0.112306|0.083982|0.084609|0.076724|0.096601|0.082288|0.073532|0.091821|0.500000| |2.406373|2.350893|2.472966|0.063223|2.314459|4.084565|3.631099|5.894651|4.825644|4.724129|4.807889|0.091827|2.965869|16.985924|9.930498|6.832158|8.929645|17.782430|8.926786|5.612967|5.005046|7.863144|0.129154|5.270591|4.997637|5.114080|0.095847|3.185554|18.045264|4.435267|4.016471|6.605235|2.672613|0.076012|2.321876|2.430325|2.651836|9.800132|0.076522|0.061798|0.063262|0.057602|0.067658|0.064050|0.057007|0.067757|0.223464|0.500000| |1.893802|1.883828|2.014772|0.052687|1.946409|3.220399|2.694739|4.419341|3.344118|3.460431|3.834144|0.076600|2.402997|14.515565|7.370133|4.060713|5.656632|9.008955|17.719079|8.851578|5.703607|6.888532|0.110864|3.545693|3.313306|3.825979|0.072960|2.554950|15.259700|3.615943|3.118009|5.483268|2.313463|0.066492|1.994818|2.217795|2.522160|6.048348|0.058082|0.048968|0.050822|0.047380|0.053543|0.055201|0.048686|0.056375|0.113703|0.214529|0.500000| |1.788314|1.831976|2.016463|0.053040|2.014433|3.188667|2.608696|4.270937|3.145817|3.260935|3.756675|0.075472|2.393054|14.689064|6.646761|3.557960|4.954863|5.627429|8.767848|17.764650|9.013966|7.821980|0.127291|3.236589|2.855814|3.458174|0.064738|2.453949|14.801990|3.640065|3.133609|5.942088|2.445405|0.072469|2.067787|2.404535|2.833554|4.869949|0.053675|0.045896|0.048324|0.046561|0.051783|0.058684|0.050335|0.058251|0.091258|0.123274|0.211646|0.500000| |2.059781|2.186833|2.501302|0.064900|2.588297|4.000884|3.306871|5.353753|3.959240|3.947339|4.555638|0.088467|2.950656|17.621237|7.415981|4.251261|5.800592|5.008809|5.650518|8.881135|17.775589|12.632651|0.226479|3.937393|3.183483|3.886362|0.070181|2.888901|16.888164|4.614494|4.183307|8.954102|3.196495|0.100607|2.608159|3.069756|3.647480|5.096253|0.061307|0.051990|0.055348|0.055268|0.061934|0.077541|0.063247|0.075711|0.099491|0.108592|0.123825|0.211800|0.500000| |2.455454|2.873432|2.837577|0.068617|3.248465|3.733129|3.155755|6.785542|2.837102|2.363668|3.006709|0.055178|2.324690|14.268282|3.796704|2.958498|2.622593|2.281561|2.076561|2.101165|2.359762|3.628323|0.082729|3.726429|3.649981|6.087402|0.112115|6.244796|48.728870|8.940235|4.606336|7.372351|8.709346|0.174748|17.649477|6.701259|4.457477|5.380887|0.069011|0.066181|0.060907|0.075798|0.093037|0.083246|0.086435|0.110108|0.075190|0.061081|0.052549|0.053553|0.065179|0.500000| |2.460684|2.969193|3.084663|0.074898|3.794244|3.981431|3.255879|6.806550|2.883268|2.434657|3.160755|0.058025|2.482203|15.391278|3.875467|2.876674|2.603422|2.228939|2.056256|2.134518|2.452342|3.744067|0.087733|3.452999|3.155444|4.832122|0.087719|4.583550|31.437184|7.584498|4.440341|7.953353|8.904663|0.222082|17.518411|6.803556|4.517354|4.701995|0.068088|0.065009|0.062025|0.079380|0.093480|0.099758|0.101531|0.130927|0.071380|0.058589|0.051644|0.054660|0.069538|0.300821|0.500000| |3.078883|3.824316|3.839288|0.088865|4.621525|4.935615|4.248697|9.814222|3.560610|2.864406|3.675397|0.065958|2.923655|17.459757|4.440920|3.527118|2.991799|2.506902|2.237438|2.266597|2.604978|4.148029|0.097807|4.393931|3.993802|6.104342|0.107389|5.782139|35.237539|9.694199|5.644583|9.290480|8.839991|0.216220|17.564988|5.455948|4.039495|5.781474|0.086031|0.080901|0.074983|0.098574|0.128567|0.113446|0.118892|0.173045|0.087225|0.066678|0.055814|0.056965|0.071758|0.300503|0.301287|0.500000| |1.997229|2.285750|2.429543|0.060639|2.823402|3.337970|2.764761|5.410002|2.655766|2.297515|2.903336|0.054201|2.179987|13.544509|3.792454|2.794677|2.714966|2.365613|2.256003|2.410922|2.778829|4.057279|0.093646|3.375569|3.079072|4.741940|0.086156|4.532512|31.627105|7.569083|4.415529|8.162312|9.036911|0.225287|6.928723|17.488947|8.880550|4.590491|0.056581|0.052590|0.051399|0.060316|0.069464|0.078584|0.073680|0.091305|0.068886|0.060884|0.056575|0.062560|0.080739|0.168714|0.208097|0.142083|0.500000| |1.976907|2.219801|2.283365|0.056724|2.553337|3.162164|2.678836|5.340549|2.601160|2.225103|2.766785|0.051603|2.057440|12.686442|3.702366|2.851260|2.727679|2.423637|2.282449|2.366031|2.648666|3.905015|0.087426|3.601715|3.504695|5.855960|0.108029|6.048953|49.094321|8.821025|4.543129|7.501155|8.778713|0.175633|6.824804|17.644518|8.855802|5.179186|0.056606|0.052732|0.050356|0.058161|0.068533|0.069220|0.066692|0.082475|0.071826|0.063508|0.057777|0.061054|0.074291|0.200216|0.169576|0.139650|0.303457|0.500000| |1.749602|1.926874|2.045448|0.051828|2.258330|2.920381|2.440715|4.588998|2.493083|2.208034|2.720813|0.051531|1.968816|12.224758|3.783044|2.761913|2.866340|2.596130|2.570028|2.795629|3.140779|4.331457|0.094904|3.298426|3.076858|4.667787|0.086251|4.165014|28.719735|6.404976|4.050968|7.319888|5.446012|0.142249|4.036809|8.803090|17.525777|4.676736|0.050462|0.046129|0.045485|0.050351|0.057628|0.063624|0.058329|0.070455|0.068831|0.065946|0.064855|0.073818|0.091401|0.106754|0.108912|0.094467|0.215851|0.210950|0.500000| |1.954000|2.136665|2.251748|0.056214|2.435089|3.288532|2.861899|5.435778|2.986307|2.564282|3.063596|0.057300|2.189025|13.230252|4.387548|3.503009|3.613294|3.225937|3.095211|3.270495|3.686686|5.318116|0.115601|4.497880|4.223381|6.600549|0.116910|6.052686|37.123290|9.309279|5.639234|9.292756|6.577692|0.162133|4.430973|8.779056|17.565539|6.139543|0.057309|0.051365|0.050234|0.054817|0.064717|0.067600|0.061761|0.077006|0.086440|0.081696|0.076760|0.083226|0.101939|0.117156|0.110003|0.106239|0.173288|0.212919|0.302111|0.500000| 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