Version2.0 2019-11-28T03:55:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](c1ccncc1)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cccnc4Sc5ccccc5 C39681049 RHF 6-31G(d) (6D,7F) C[C@@H](c1ccncc1)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cccnc4Sc5ccccc5 C01[X(C28H32N5O2S1)] 198 C1 608 C[C@@H](c1ccncc1)NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccnc1Sc1ccccc1 C[C@@H](c1ccncc1)NC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1cccnc1Sc1ccccc1 C[C@H](NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)c3cccnc3Sc4ccccc4)c5ccncc5 InChIKey=UDEDAMAZSRHEQN-GBXCKJPGSA-N InChI=1S/C28H32N5O2S/c1-20(21-9-14-29-15-10-21)32-25(34)24-18-33(19-28(24)11-16-30-17-12-28)27(35)23-8-5-13-31-26(23)36-22-6-3-2-4-7-22/h2-10,13-15,20,24H,11-12,16-19,30H2,1H3,(H,32,34)/t20-,24+/m0/s1 InChI=1/C28H32N5O2S/c1-20(21-9-14-29-15-10-21)32-25(34)24-18-33(19-28(24)11-16-30-17-12-28)27(35)23-8-5-13-31-26(23)36-22-6-3-2-4-7-22/h2-10,13-15,20,24H,11-12,16-19,30H2,1H3,(H,32,34)/t20-,24+/m0/s1/f/h32H C[C@@H](c1ccncc1)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cccnc4Sc5ccccc5 C01[X(C28H32N5O2S1)] 198 C01 608 C[C@@H](c1ccncc1)NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccnc1Sc1ccccc1 C[C@@H](c1ccncc1)NC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1cccnc1Sc1ccccc1 C[C@H](NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)c3cccnc3Sc4ccccc4)c5ccncc5 InChIKey=UDEDAMAZSRHEQN-GBXCKJPGSA-N InChI=1S/C28H32N5O2S/c1-20(21-9-14-29-15-10-21)32-25(34)24-18-33(19-28(24)11-16-30-17-12-28)27(35)23-8-5-13-31-26(23)36-22-6-3-2-4-7-22/h2-10,13-15,20,24H,11-12,16-19,30H2,1H3,(H,32,34)/t20-,24+/m0/s1 InChI=1/C28H32N5O2S/c1-20(21-9-14-29-15-10-21)32-25(34)24-18-33(19-28(24)11-16-30-17-12-28)27(35)23-8-5-13-31-26(23)36-22-6-3-2-4-7-22/h2-10,13-15,20,24H,11-12,16-19,30H2,1H3,(H,32,34)/t20-,24+/m0/s1/f/h32H 3986.5079513257 -1898.2561935 1-A 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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 5.1437 8.7931 21.0240 22.3693 27.3829 32.9108 37.1603 46.2535 56.4766 67.4383 69.5393 92.5810 103.9496 122.6307 134.3149 150.0292 160.8664 179.6014 190.4273 216.8317 223.7854 233.1510 249.9147 272.9487 278.7588 302.7869 313.5384 318.8243 328.7901 346.9384 351.6381 378.0007 391.7959 402.6890 427.5134 438.6052 455.1106 466.8324 470.0779 480.1249 485.7730 497.5194 512.0111 531.7199 555.2011 571.7528 577.4725 587.6658 625.2892 632.4403 676.1241 676.5701 686.8154 717.1404 735.6402 763.3348 768.2387 774.7295 793.0509 819.2774 829.4809 836.1710 846.2232 851.0117 853.2014 862.0732 865.8762 879.2365 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321.98 335.45 359.57 392.71 401.07 435.64 451.11 458.72 473.06 499.17 505.93 543.86 563.71 579.38 615.10 631.06 654.80 671.67 676.34 690.79 698.92 715.82 736.67 765.03 798.81 822.62 830.85 845.52 899.65 909.94 972.79 973.43 988.17 1031.81 1058.42 1098.27 1105.32 1114.66 1141.02 1178.76 1193.44 1203.06 1217.53 1224.42 1227.57 1240.33 1245.80 1265.03 1286.70 1326.53 1337.15 1345.67 1372.50 1373.37 1403.59 1408.18 1420.87 1468.17 1484.51 1512.91 1513.87 1556.15 1568.92 1570.13 1571.65 1581.77 1587.73 1589.87 1598.00 1615.64 1622.84 1627.73 1629.72 1632.66 1632.89 1644.12 1657.80 1676.93 1693.12 1695.26 1697.91 1703.65 1715.03 1723.27 1736.58 1748.41 1760.36 1765.55 1778.90 1827.45 1833.32 1851.56 1864.02 1872.65 1899.03 1909.41 1915.63 1922.16 1925.55 1948.90 1951.31 1984.99 1995.57 2012.04 2054.29 2083.93 2085.13 2092.11 2105.44 2110.36 2156.81 2162.96 2174.34 2179.90 2209.30 2220.95 2232.39 2237.39 2247.89 2252.27 2253.58 2275.31 2276.66 2278.07 2310.69 2326.73 2347.72 2351.88 2362.78 2364.78 2369.44 2379.86 2382.03 2395.25 2403.81 2420.93 2463.25 2533.64 2553.61 2558.79 2575.24 2579.90 2611.83 2629.36 2753.98 2760.71 4598.44 4612.30 4632.81 4667.10 4706.60 4709.93 4720.99 4724.84 4735.52 4747.12 4757.91 4769.79 4773.15 4797.00 4804.84 4828.95 4838.34 4839.60 4846.63 4852.49 4853.92 4863.46 4868.54 4868.61 4873.77 4875.88 4880.68 4893.83 4909.04 5279.00 5370.26 5592.64 0.614118 0.644316 0.645261 0.545626 -1897.642076 -1897.611877 -1897.610933 -1897.710568 3.341774D-04 MUNgauss RevisionA1.9 retrievium 28-Nov-2019 DUDE C[C@@H](c1ccncc1)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cccnc4Sc5ccccc5 C39681049 RHF 6-31G(d) (6D,10F) C1 502.227641 |X|Y|Z| 129.430673 64.762644 54.469155 77.002378 33 6 7 16 27 5 1 |36.858105| |12.452442|36.858105| |8.936551|17.646430|0.500000| |7.483697|12.542205|0.249037|36.858105| |5.246265|7.542260|0.205370|13.751938|36.858105| |3.987265|5.024016|0.133656|7.974208|13.738640|36.858105| |3.718279|4.419576|0.111197|6.823967|7.989409|14.449292|53.358707| |4.303217|5.011069|0.117214|7.970932|7.068524|8.445520|19.631167|36.858105| |6.086223|7.486245|0.155354|13.702895|8.039089|7.067864|10.874672|13.765801|36.858105| |7.685574|12.989526|0.258481|7.846396|5.513350|4.140701|5.212271|4.398748|6.198508|53.358707| |5.865485|7.727518|0.205870|5.213492|4.241404|3.334584|4.171788|3.372250|4.317828|19.336745|36.858105| |5.604311|6.788859|0.212963|4.569649|3.949099|3.096363|3.792505|2.978285|3.698043|11.561828|15.791096|73.516695| |4.181330|4.977534|0.130532|3.970005|3.366644|2.827461|3.656746|2.956952|3.599616|10.651839|12.487683|14.240276|36.858105| |4.015169|4.817547|0.120398|4.105093|3.427079|2.941242|3.898045|3.214682|3.905270|10.419445|8.868474|10.449901|17.575166|0.500000| |3.781414|4.009936|0.105451|3.224433|2.756541|2.368681|3.110387|2.522366|3.019204|7.428024|7.532850|11.271772|12.166287|0.241871|36.858105| |3.038696|3.237898|0.088889|2.696287|2.404079|2.098079|2.735280|2.165227|2.510047|5.581476|5.483825|9.322527|7.909447|0.168211|13.036809|53.358707| |3.009907|3.355931|0.095750|2.799012|2.559848|2.213920|2.829904|2.197671|2.531333|5.743219|5.880035|10.604558|7.960681|0.161287|8.116397|17.928574|36.858105| |3.273262|3.891826|0.109090|3.295758|2.992632|2.570409|3.279967|2.556361|2.966048|7.172077|7.395872|11.360526|12.189782|0.242363|7.703933|11.048596|12.364435|36.858105| |3.203748|3.993533|0.118386|3.471081|3.316781|2.820801|3.486837|2.632096|3.004823|6.876055|6.548156|11.063045|7.257365|0.168108|4.977731|6.942762|7.437930|12.387106|36.858105| |2.561674|3.052107|0.090465|2.767443|2.731199|2.413932|3.006590|2.229559|2.458803|4.899823|4.319314|7.662747|4.804332|0.119220|3.846733|5.808712|6.092532|7.504411|12.485739|36.858105| |2.288428|2.680961|0.076787|2.504497|2.453655|2.232010|2.848764|2.124776|2.304692|4.332880|3.657193|6.171281|4.334912|0.115399|3.577743|5.424370|5.158819|6.456560|7.636835|12.637315|53.358707| |2.053862|2.366331|0.068041|2.230016|2.208826|2.034154|2.601473|1.925695|2.063950|3.722143|3.092918|5.333890|3.556285|0.094881|3.076633|4.717322|4.347351|4.928045|5.656427|9.172002|25.687106|0.500000| |2.299940|2.732559|0.077601|2.618677|2.588527|2.382423|3.049172|2.261239|2.425762|4.407160|3.582493|5.899560|4.167619|0.116008|3.346855|4.826161|4.358861|5.727083|6.960590|9.207653|25.683787|0.328569|0.500000| |2.300165|2.635600|0.073664|2.428297|2.308251|2.099553|2.730785|2.081699|2.281274|4.376381|3.752063|6.160519|4.882986|0.131733|4.222999|6.716969|6.073922|7.438941|6.452785|7.545314|17.163595|0.254318|0.255529|36.858105| |2.737177|3.183317|0.086907|2.870716|2.638656|2.357124|3.081410|2.401453|2.701562|5.635853|4.978515|7.601050|7.574559|0.210446|5.887340|8.680489|7.452189|12.325843|7.650627|6.535705|10.495317|0.158000|0.194956|12.533031|36.858105| |2.535864|2.662109|0.072621|2.302629|2.079871|1.857140|2.451041|1.934071|2.194019|4.428541|3.998867|6.773287|5.409612|0.132208|7.606760|18.930785|7.864215|5.798012|4.043449|3.693458|5.042472|0.092473|0.091455|4.841331|5.703564|36.858105| |2.246635|2.386404|0.065909|2.106564|1.940183|1.750035|2.304079|1.795699|2.004829|3.891641|3.442332|5.921031|4.481441|0.112513|5.387192|11.537778|7.041658|5.317212|3.939031|3.873510|5.505635|0.103577|0.097038|5.511601|5.685300|15.835462|73.516695| |2.432906|2.471551|0.066201|2.159432|1.932503|1.742881|2.332656|1.859661|2.103459|4.030897|3.462265|5.804388|4.421623|0.114928|6.380565|10.619677|5.041891|4.235843|3.175802|2.893233|3.985743|0.074422|0.074919|3.658005|4.269012|12.741080|14.359274|36.858105| |2.504944|2.459906|0.065893|2.123259|1.890744|1.698841|2.272283|1.816433|2.065471|3.911420|3.329379|5.737254|3.957494|0.101280|5.803069|8.670373|4.346988|3.626827|2.843012|2.566986|3.430223|0.064571|0.065049|2.989296|3.444176|7.629456|9.800499|13.745270|36.858105| |2.287438|2.206701|0.058660|1.940717|1.731458|1.574609|2.127384|1.705135|1.919347|3.425206|2.798954|4.803752|3.206815|0.085161|4.314497|5.986295|3.315229|2.920354|2.382010|2.175238|2.937716|0.055907|0.056548|2.514791|2.843539|5.059225|7.307891|7.952678|13.778963|36.858105| |2.082116|2.034253|0.053789|1.828085|1.638712|1.508394|2.055876|1.648302|1.832967|3.160446|2.530204|4.266365|2.936996|0.080629|3.749252|5.181059|2.968419|2.712900|2.228350|2.060541|2.851339|0.054524|0.055337|2.466013|2.760909|4.535792|6.902203|7.039007|8.070200|13.796778|36.858105| |2.040221|2.038468|0.053887|1.848633|1.663256|1.536735|2.097437|1.678384|1.857268|3.215436|2.579661|4.284246|3.096197|0.086528|3.871420|5.477035|3.143038|2.921823|2.365780|2.205704|3.125329|0.059668|0.060637|2.777542|3.106007|5.087287|7.935912|8.017429|6.929281|7.999164|14.407712|53.358707| |2.178474|2.218635|0.058943|1.992743|1.792863|1.643248|2.225557|1.775975|1.978464|3.578428|2.948203|4.863564|3.706029|0.102319|4.765878|7.169010|3.920261|3.578851|2.784862|2.590675|3.700359|0.069899|0.070803|3.417013|3.883913|7.513703|11.244771|13.577330|7.977374|6.983289|8.379533|19.772528|36.858105| |2.014001|2.109106|0.056227|1.939543|1.768863|1.639986|2.226723|1.762419|1.933070|3.413819|2.774262|4.517996|3.541022|0.101431|4.064808|6.158780|3.741224|3.636699|2.869462|2.753770|4.165226|0.079113|0.080175|4.037416|4.399309|6.129224|11.107000|6.868185|4.706133|4.216461|4.871139|9.722270|10.639705|388.023441| |1.839703|1.904804|0.050282|1.789786|1.633873|1.538796|2.120648|1.685477|1.822288|3.021426|2.362509|3.834634|2.881941|0.085055|3.196520|4.490982|2.829330|2.847240|2.358537|2.258390|3.398978|0.065315|0.067449|3.098832|3.354051|3.996342|7.015373|4.640216|3.704433|3.670598|4.558770|8.969213|6.815604|75.959946|36.858105| |1.630385|1.676378|0.044579|1.583761|1.460516|1.384084|1.906083|1.503008|1.609762|2.606952|2.029971|3.352836|2.404007|0.069767|2.647189|3.770467|2.431333|2.405858|2.050109|1.998812|2.993468|0.058615|0.059297|2.656515|2.767061|3.321325|5.998387|3.812107|3.209367|3.284041|4.107000|7.561438|5.255477|49.317918|13.728342|36.858105| |1.519553|1.554910|0.041228|1.486179|1.374509|1.314403|1.823230|1.437503|1.524846|2.388252|1.829041|3.022455|2.120665|0.061998|2.295085|3.193694|2.093052|2.098186|1.825005|1.776883|2.646199|0.052011|0.053066|2.285723|2.380716|2.707518|4.833894|3.062957|2.698785|2.820585|3.476456|5.890235|3.950452|33.537917|7.936509|13.753392|36.858105| |1.562709|1.598405|0.042028|1.541938|1.420049|1.365571|1.911446|1.516489|1.601752|2.454215|1.851037|3.027636|2.135801|0.063516|2.280378|3.085369|2.027563|2.074956|1.812016|1.743247|2.590240|0.050523|0.052602|2.215989|2.352647|2.546383|4.456705|2.862099|2.553369|2.670250|3.242917|5.335967|3.596099|29.748701|6.873148|7.936707|13.751947|36.858105| |1.743592|1.792219|0.046693|1.729727|1.577545|1.513278|2.127773|1.704283|1.810323|2.789695|2.092066|3.367365|2.449285|0.074375|2.602944|3.443149|2.241044|2.338007|2.014200|1.907276|2.839524|0.054625|0.058041|2.453578|2.682093|2.813953|4.828065|3.165158|2.780908|2.864195|3.449356|5.762516|3.992372|33.461903|7.932080|6.867876|7.935028|13.743161|36.858105| |1.917392|1.986193|0.051747|1.889650|1.711983|1.622836|2.263382|1.817061|1.958009|3.157912|2.409897|3.844162|2.919473|0.089093|3.155334|4.201387|2.672602|2.789516|2.330581|2.190527|3.283208|0.062448|0.066519|2.931719|3.276953|3.523585|5.986796|4.013749|3.349137|3.352109|4.060408|7.292458|5.353410|49.081463|13.719781|7.926139|6.873697|7.941186|13.762179|36.858105| |17.568343|8.754697|0.173773|6.710237|4.635937|3.758102|5.047265|4.526160|6.532625|9.396569|5.204411|8.324893|4.033160|0.112134|3.746345|4.025472|2.843097|3.102987|2.950150|2.387722|2.974796|0.054563|0.061295|2.233547|2.676896|2.513004|3.933965|2.467654|2.547500|2.363526|2.169362|2.885714|2.239129|14.652278|1.909778|1.686093|1.579652|1.638588|1.841003|2.016215|0.500000| |17.573501|8.822949|0.213022|6.853976|5.302765|4.096325|5.128881|4.222944|5.604865|7.598743|4.541005|8.090683|3.416201|0.091563|3.131479|3.566891|2.625728|2.816918|2.827108|2.326197|2.832277|0.052477|0.058223|2.066293|2.398718|2.231631|3.568647|2.148103|2.218384|2.051583|1.877630|2.497571|1.942347|12.852031|1.665942|1.492508|1.400228|1.439116|1.592247|1.732230|0.301292|0.500000| |17.585906|8.847765|0.217225|5.486536|4.249117|3.329296|4.214771|3.482367|4.599648|9.504862|6.264028|11.576193|4.403017|0.111997|4.189609|4.558945|3.280307|3.429722|3.286386|2.626923|3.158672|0.057939|0.063763|2.353509|2.798822|2.744816|4.269588|2.630338|2.761704|2.492846|2.221702|2.929380|2.305550|14.858667|1.883751|1.670659|1.546194|1.577070|1.752000|1.939806|0.300646|0.300984|0.500000| |4.902101|6.940856|0.225547|8.870827|17.722940|8.918661|7.764038|5.054965|5.669562|7.007022|4.251661|7.418360|3.320358|0.090948|2.723200|3.295146|2.633339|3.042448|3.492010|2.890351|3.440963|0.063456|0.073471|2.335047|2.629284|2.081739|3.473492|1.911791|1.873166|1.704095|1.603030|2.211250|1.758909|12.325126|1.585196|1.422842|1.333657|1.367433|1.509390|1.642792|0.115294|0.139766|0.116113|0.500000| |3.355894|4.086121|0.113983|5.656899|8.904887|17.710053|12.727950|5.924099|5.052172|4.728421|2.932603|4.954321|2.531028|0.072377|2.143820|2.635582|2.060891|2.367154|2.637821|2.316588|2.915941|0.054822|0.063608|1.988628|2.186684|1.727668|2.922926|1.616714|1.574336|1.461555|1.402730|1.946827|1.528036|10.902151|1.439572|1.303813|1.240381|1.284296|1.413276|1.509641|0.087340|0.096889|0.080495|0.214970|0.500000| |3.707070|4.072619|0.096523|5.653646|5.052644|5.925794|12.718822|17.711556|8.914191|5.111218|2.978445|4.684222|2.703407|0.082495|2.359246|2.768192|2.037020|2.346976|2.373804|2.042328|2.693057|0.050107|0.058461|1.961150|2.251141|1.843230|3.046831|1.794806|1.753472|1.664157|1.623471|2.251752|1.734896|12.275511|1.676529|1.498706|1.445101|1.536898|1.730252|1.825050|0.112016|0.100851|0.085673|0.109258|0.130013|0.500000| |6.348398|6.840726|0.138845|8.824034|5.663658|5.054577|7.771282|8.950747|17.711704|8.510851|4.378957|6.533327|3.747316|0.114965|3.230983|3.569288|2.572642|2.984795|2.905920|2.376951|3.064619|0.055977|0.065284|2.280676|2.738160|2.299208|3.688236|2.242283|2.215207|2.072495|1.980942|2.720263|2.115190|14.520944|1.938479|1.702093|1.613832|1.705083|1.942424|2.102816|0.217075|0.153522|0.134460|0.123595|0.109252|0.215915|0.500000| |6.315875|8.977995|0.182511|7.413969|5.168771|4.133577|5.473085|4.829385|6.883416|26.077890|9.420326|10.867123|7.475259|0.244265|5.259786|5.336865|3.912523|5.007430|4.631800|3.404155|4.283210|0.074973|0.090524|3.240787|4.254114|3.213522|5.028359|2.978376|2.845644|2.523190|2.372171|3.322691|2.707823|18.639397|2.354612|2.011142|1.849848|1.922458|2.215020|2.509851|0.178752|0.133869|0.154977|0.127375|0.095285|0.116570|0.205173|0.500000| |3.509255|3.632986|0.093006|3.038042|2.582413|2.264357|3.034522|2.492444|2.956668|6.569837|5.824186|8.598213|8.643387|0.226819|17.661472|12.324638|5.907235|5.956394|4.115166|3.329097|4.418047|0.078536|0.085935|3.908756|5.386293|7.261175|9.116906|7.276987|6.400199|4.896548|4.377218|6.259315|5.681310|32.970804|3.690981|2.966219|2.558736|2.567445|2.993848|3.714525|0.100617|0.081384|0.105233|0.069633|0.056806|0.065891|0.089927|0.138268|0.500000| |4.274572|4.283579|0.113046|3.306802|2.798309|2.376025|3.103133|2.521764|3.057056|7.564622|7.640699|12.609329|8.699180|0.182074|17.622458|12.368819|6.589339|5.913710|4.370150|3.425878|4.220705|0.075570|0.081046|3.489054|4.507569|5.961336|7.911425|5.459740|5.686731|4.330230|3.601793|4.809701|4.117858|24.306104|2.802026|2.382307|2.098230|2.087830|2.352290|2.775765|0.116231|0.096978|0.139300|0.077213|0.059611|0.065230|0.091346|0.141148|0.302104|0.500000| |2.579440|2.847472|0.081659|2.449511|2.286675|2.013044|2.579804|1.982313|2.237943|4.683788|4.455122|8.120372|5.637640|0.127279|5.803161|12.496421|17.710542|8.541197|6.351974|6.303889|7.585421|0.135745|0.124037|6.741880|6.835499|7.624544|14.825353|4.787029|4.040874|3.132947|2.853069|4.164574|3.831684|26.981533|2.820490|2.462153|2.103677|2.008739|2.189096|2.602366|0.068065|0.063813|0.077227|0.065571|0.052685|0.051405|0.062839|0.090274|0.131214|0.136992|0.500000| |3.231790|3.579087|0.105448|2.900618|2.665855|2.269764|2.861906|2.209439|2.562892|5.926774|6.269929|13.032805|7.002771|0.140734|7.060309|12.509913|17.598549|8.847504|7.040772|5.652526|6.035529|0.106841|0.106672|4.721481|5.477552|5.923830|9.438618|4.286332|3.998248|3.111914|2.733018|3.820991|3.365899|22.266282|2.470071|2.161778|1.890352|1.838756|2.016947|2.357340|0.082627|0.078570|0.100259|0.077525|0.058803|0.056394|0.071770|0.107282|0.141929|0.185843|0.301063|0.500000| |3.483777|4.370702|0.137209|3.647461|3.518684|2.910658|3.522930|2.640656|3.048044|7.181946|7.104779|13.918566|6.545801|0.145569|4.763767|6.535276|6.902770|8.769816|17.624396|8.994297|7.602377|0.126973|0.142892|4.847402|5.526296|3.727705|6.343749|2.989754|2.769269|2.326380|2.142391|3.036065|2.585967|18.352481|2.149535|1.889958|1.693431|1.680471|1.854769|2.122974|0.086370|0.085789|0.100993|0.106383|0.075790|0.065441|0.081137|0.126210|0.107193|0.123943|0.160638|0.215143|0.500000| |3.308937|4.309392|0.125613|3.919356|3.791730|3.226576|3.964277|2.973270|3.376655|7.474508|6.373021|9.954248|6.685062|0.173937|4.432487|5.780968|5.448814|8.771999|17.503822|8.880144|9.335809|0.143368|0.202978|5.672888|6.880110|3.496728|6.016465|2.873965|2.588442|2.217212|2.101743|3.042346|2.591022|19.236189|2.288912|1.986985|1.789477|1.798825|2.013311|2.308666|0.085109|0.081237|0.091094|0.109552|0.083259|0.073675|0.088925|0.144363|0.106547|0.109151|0.132316|0.143812|0.303741|0.500000| |2.429322|2.809567|0.083604|2.509834|2.462354|2.179062|2.725860|2.028571|2.240043|4.438339|3.980443|7.369152|4.419599|0.106839|3.808581|6.109913|6.704251|6.735392|8.749473|17.634860|12.432641|0.225643|0.181341|6.871004|5.730190|3.925725|7.528820|3.007254|2.677422|2.246139|2.107839|3.055930|2.648362|19.723672|2.240952|2.001532|1.767774|1.714937|1.858213|2.135991|0.062859|0.061552|0.070425|0.072578|0.058234|0.051933|0.060721|0.084891|0.090713|0.095451|0.215207|0.176536|0.213888|0.173006|0.500000| |2.447721|2.932139|0.088278|2.721923|2.771249|2.470670|3.037300|2.209104|2.399607|4.525313|3.819255|6.884394|3.982298|0.101500|3.234865|4.726116|4.623330|5.463954|8.764353|17.625148|12.369570|0.222496|0.225660|5.560468|4.915196|3.057865|5.661896|2.488434|2.251618|1.943524|1.847358|2.670363|2.260005|17.022020|2.017951|1.808131|1.627779|1.603756|1.744593|1.972807|0.062982|0.062748|0.068959|0.082818|0.066950|0.055965|0.063453|0.087108|0.079175|0.082367|0.131320|0.125981|0.212611|0.215307|0.301550|0.500000| |2.195741|2.464523|0.069437|2.240702|2.129849|1.932514|2.508809|1.911582|2.098781|4.024280|3.507579|5.966041|4.475582|0.115746|4.180387|7.223099|6.650810|6.661317|5.642026|6.813653|12.330595|0.224002|0.180646|17.657698|8.767834|5.469815|12.236114|3.935891|3.185915|2.640540|2.566468|3.927170|3.596553|29.706747|3.096205|2.695914|2.290062|2.179191|2.374599|2.837340|0.059049|0.055025|0.063306|0.060270|0.051026|0.050126|0.058543|0.081414|0.106263|0.097180|0.238280|0.140728|0.126478|0.131042|0.202843|0.141113|0.500000| |2.099600|2.381736|0.065876|2.242967|2.140711|1.982842|2.611101|1.988902|2.146798|3.892334|3.210448|5.238592|4.068346|0.115176|3.621931|5.560037|4.610691|5.436275|4.878836|5.563014|12.353978|0.221314|0.226322|17.629975|8.781510|4.218782|8.589944|3.384080|2.761299|2.380644|2.389868|3.720169|3.320000|29.633346|3.278520|2.819317|2.428705|2.353352|2.601134|3.100804|0.057278|0.052775|0.059132|0.059588|0.052368|0.052621|0.059781|0.081631|0.097184|0.084376|0.139561|0.104189|0.107359|0.128373|0.141800|0.126466|0.301624|0.500000| |2.790142|3.317589|0.089014|3.092969|2.842064|2.565618|3.383622|2.644815|2.953000|5.924843|4.876953|7.165131|6.966298|0.225780|5.070840|6.722707|5.469465|8.817787|6.955839|5.777692|9.476718|0.144666|0.206593|8.911294|17.499546|4.461909|7.755962|3.645465|3.036105|2.589702|2.549345|3.886746|3.446913|28.008977|3.212341|2.650490|2.329146|2.350400|2.715422|3.269460|0.076484|0.067954|0.077307|0.077409|0.065725|0.068905|0.082671|0.129799|0.134780|0.112088|0.138234|0.123343|0.141344|0.205918|0.133229|0.130020|0.173343|0.215843|0.500000| |2.631965|2.959707|0.079462|2.665470|2.416954|2.177533|2.889622|2.279849|2.564421|5.193922|4.508971|6.898399|6.965532|0.201173|6.412468|9.660526|6.846064|8.684334|5.513847|4.876581|7.648827|0.127375|0.144086|9.045126|17.626497|7.096963|12.209433|5.288795|3.991123|3.255006|3.213216|5.088804|4.908187|41.309809|4.110442|3.255036|2.727472|2.678580|3.097317|3.948220|0.072811|0.063961|0.075280|0.066224|0.055963|0.060179|0.073690|0.110784|0.176860|0.130927|0.176823|0.138917|0.122660|0.140399|0.127479|0.107793|0.214131|0.214304|0.304750|0.500000| |2.680960|2.607484|0.070655|2.206319|1.964907|1.747021|2.314880|1.843918|2.112699|4.110412|3.581162|6.387345|4.108352|0.101050|6.144991|9.317046|4.704800|3.750723|2.970630|2.656237|3.448017|0.064826|0.065010|2.936002|3.374119|7.073120|9.206506|8.927396|17.719315|8.906876|5.692359|6.780166|5.654460|27.609383|3.106895|2.735771|2.348147|2.240512|2.429977|2.866972|0.074568|0.065853|0.084003|0.054529|0.044984|0.049036|0.062592|0.081054|0.169795|0.183148|0.118965|0.126060|0.082308|0.074124|0.077802|0.064801|0.087364|0.073951|0.082249|0.104624|0.500000| |2.255550|2.134537|0.056871|1.875641|1.675751|1.524810|2.059442|1.649019|1.854230|3.243856|2.621657|4.569242|2.893949|0.076553|3.785061|5.140981|2.964777|2.623229|2.193126|2.004035|2.675925|0.051166|0.051711|2.241307|2.510840|4.103645|6.114534|5.637815|8.864431|17.754056|8.896648|7.753112|5.013092|24.235502|3.075567|2.824051|2.499682|2.389700|2.534969|2.874176|0.064780|0.056682|0.068737|0.045878|0.039367|0.044740|0.055632|0.065846|0.115422|0.110247|0.077727|0.079534|0.060344|0.056945|0.057522|0.050276|0.065146|0.058900|0.064226|0.077865|0.212495|0.500000| |1.933093|1.874151|0.049501|1.702918|1.532336|1.421174|1.946810|1.559798|1.720439|2.865568|2.253796|3.813111|2.556155|0.070831|3.144188|4.276142|2.545404|2.364293|1.987165|1.848528|2.560189|0.049278|0.050059|2.179153|2.409551|3.612524|5.692157|5.039269|5.689022|8.901387|17.721755|12.747942|5.915521|28.836134|4.123054|3.912647|3.474510|3.263367|3.379932|3.777016|0.056238|0.048884|0.056916|0.041542|0.036795|0.042950|0.051690|0.059901|0.100247|0.085234|0.068266|0.065998|0.053307|0.052557|0.052337|0.046536|0.062570|0.059204|0.062791|0.076514|0.124283|0.213072|0.500000| 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