Version2.1 2021-01-14T02:16:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C[C@@H](C[NH+](Cc2ccco2)Cc3[nH]c(=O)c4c5c(sc4n3)CCCC5)O C36156607 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C[C@@H](C[NH+](Cc2ccco2)Cc3[nH]c(=O)c4c5c(sc4n3)CCCC5)O C01[X(C25H28N3O3S1)] 174 C1 540 O[C@H](C[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1ccco1)Cc1ccccc1 O[C@H](C[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1ccco1)Cc1ccccc1 O[C@H](C[NH+](CC1=Nc2sc3CCCCc3c2C(=O)N1)Cc4occc4)Cc5ccccc5 InChIKey=FMVMMAVZSCSCQO-SFHVURJKSA-O InChI=1S/C25H27N3O3S/c29-18(13-17-7-2-1-3-8-17)14-28(15-19-9-6-12-31-19)16-22-26-24(30)23-20-10-4-5-11-21(20)32-25(23)27-22/h1-3,6-9,12,18,29H,4-5,10-11,13-16H2,(H,26,27,30)/p+1/t18-/m0/s1 InChI=1/C25H27N3O3S/c29-18(13-17-7-2-1-3-8-17)14-28(15-19-9-6-12-31-19)16-22-26-24(30)23-20-10-4-5-11-21(20)32-25(23)27-22/h1-3,6-9,12,18,29H,4-5,10-11,13-16H2,(H,26,27,30)/p+1/t18-/m0/s1/fC25H28N3O3S/h26,28H/q+1 c1ccc(cc1)C[C@@H](C[NH+](Cc2ccco2)Cc3[nH]c(=O)c4c5c(sc4n3)CCCC5)O C01[X(C25H28N3O3S1)] 174 C01 540 O[C@H](C[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1ccco1)Cc1ccccc1 O[C@@H](C[C]1[CH][CH][CH][CH][CH]1)C[NH](CC1=N[C]2[C]([C]3=C(S2)CCCC3)C(=O)N1)CC1=[CH][CH]=CO1 O[C@@H](C[C]1[CH][CH][CH][CH][CH]1)C[NH](Cc2occc2)CC3=N[C]4SC5=C(CCCC5)[C]4C(=O)N3 InChIKey=YQSXJGWXULVHFR-SFHVURJKSA-N InChI=1S/C25H28N3O3S/c29-18(13-17-7-2-1-3-8-17)14-28(15-19-9-6-12-31-19)16-22-26-24(30)23-20-10-4-5-11-21(20)32-25(23)27-22/h1-3,6-9,12,18,28-29H,4-5,10-11,13-16H2,(H,26,27,30)/t18-/m0/s1 InChI=1/C25H28N3O3S/c29-18(13-17-7-2-1-3-8-17)14-28(15-19-9-6-12-31-19)16-22-26-24(30)23-20-10-4-5-11-21(20)32-25(23)27-22/h1-3,6-9,12,18,28-29H,4-5,10-11,13-16H2,(H,26,27,30)/t18-/m0/s1/f/h26H 3312.8152931151 -1748.2712366 1-A 19286.4998 119 421 540 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-0.00475 0.00481 0.00481 0.99998 1 0.00675 0.00355 0.00267 0.14065 0.07393 0.05572 18.24 26.61 28.36 35.88 50.07 69.34 80.01 88.92 107.28 130.29 154.11 162.13 178.94 216.53 239.51 257.46 268.65 311.01 323.03 356.18 394.78 411.68 449.14 463.94 509.32 537.20 541.87 546.11 572.77 609.58 610.62 652.87 661.76 665.34 689.83 708.54 734.86 787.46 794.46 858.47 869.95 886.59 933.96 940.89 943.56 966.39 978.68 980.43 1002.99 1014.80 1096.19 1112.40 1127.45 1179.83 1214.63 1236.32 1253.70 1268.24 1270.67 1305.03 1314.35 1339.56 1376.23 1384.50 1395.66 1416.53 1419.71 1438.49 1445.45 1462.69 1484.28 1493.12 1501.28 1505.79 1509.64 1529.60 1567.41 1591.77 1594.30 1596.86 1604.31 1626.19 1627.36 1639.50 1657.70 1669.86 1687.13 1693.61 1709.16 1736.52 1747.81 1778.80 1784.48 1816.78 1825.08 1840.44 1876.11 1876.63 1887.98 1895.88 1901.09 1918.94 1927.21 1950.47 1965.87 1989.29 1998.03 2015.05 2027.33 2048.21 2056.03 2084.43 2101.56 2141.13 2148.64 2169.66 2178.34 2189.63 2204.55 2207.49 2221.16 2231.15 2249.11 2251.07 2297.83 2307.18 2319.84 2332.07 2335.86 2341.51 2343.21 2349.08 2355.38 2356.45 2365.54 2370.88 2375.92 2403.65 2426.99 2439.30 2553.31 2566.80 2602.13 2611.36 2655.38 2872.82 4606.25 4608.97 4618.23 4620.41 4622.69 4626.88 4665.96 4688.41 4692.82 4696.59 4708.68 4715.93 4717.10 4727.94 4807.11 4811.58 4819.54 4823.95 4855.91 4870.10 4871.01 4889.74 4952.28 4978.22 5024.16 5158.93 5506.78 5849.73 0.539194 0.565753 0.566697 0.477323 -1747.732042 -1747.705484 -1747.704540 -1747.793913 2.997585D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE c1ccc(cc1)C[C@@H](C[NH+](Cc2ccco2)Cc3[nH]c(=O)c4c5c(sc4n3)CCCC5)O C36156607 RHF 6-31G(d) (6D,10F) C1 450.185139 |X|Y|Z| 75.691408 109.850305 38.602395 68.467956 30 6 7 8 16 25 3 1 1 |36.858105| |13.768819|36.858105| |7.933876|13.725854|36.858105| |6.827754|7.891775|13.700778|36.858105| |7.932818|6.882551|7.955529|13.684447|36.858105| |13.730767|7.950044|6.885270|7.898967|13.769076|36.858105| |4.425622|5.009168|7.550013|12.576090|7.538308|5.010634|36.858105| |3.768927|4.144131|5.600262|7.550481|5.787469|4.221177|12.423492|36.858105| |3.828555|3.963150|4.997936|6.931934|6.264313|4.515464|8.898847|17.535693|0.500000| |2.914991|3.170607|4.034671|4.920406|4.089764|3.198984|7.565217|12.449422|0.245424|36.858105| |2.549981|2.761108|3.352333|3.805230|3.296412|2.730715|4.976406|7.579488|0.180267|12.683596|53.358707| |2.634210|2.917595|3.562432|3.879978|3.272448|2.752693|4.908997|7.311790|0.165431|9.441809|25.506759|0.500000| |2.483999|2.603776|3.042795|3.476305|3.200112|2.701283|4.196949|6.255391|0.180846|7.578980|17.152776|0.256489|36.858105| |2.206332|2.314715|2.625265|2.863425|2.661834|2.340213|3.271956|4.429524|0.125388|4.977529|10.375586|0.200770|12.827181|36.858105| |2.199970|2.312842|2.570059|2.719687|2.538258|2.289893|2.975425|3.889993|0.110004|4.018756|7.479426|0.163096|7.371893|14.200759|36.858105| |1.890872|1.978208|2.163290|2.261252|2.131247|1.953830|2.453183|3.043875|0.085415|3.216130|5.733099|0.122024|5.157957|8.579719|13.257765|36.858105| |1.779658|1.856280|2.044895|2.166217|2.044822|1.856526|2.399126|2.960120|0.082836|3.282204|5.952510|0.120011|5.345199|8.778817|8.606153|14.222654|36.858105| |1.917407|2.001369|2.243986|2.429725|2.280809|2.027828|2.769983|3.531072|0.099005|4.113846|8.010208|0.150279|7.847758|14.086771|8.616937|8.616516|14.158159|73.516695| |2.157543|2.326633|2.758944|3.048008|2.690002|2.285683|3.869693|4.980318|0.122833|7.721600|17.406783|0.260642|7.619728|6.238180|4.597568|3.952551|4.432630|10.661849|36.858105| |2.086521|2.298837|2.730597|2.899029|2.500455|2.157090|3.620635|4.321845|0.102670|5.990959|10.543896|0.219069|5.089608|4.667385|3.897454|3.483057|3.753751|8.034017|12.605314|36.858105| |1.842461|2.012425|2.343253|2.466396|2.168618|1.899115|2.999065|3.381715|0.082969|4.425770|7.016387|0.140770|3.898738|3.712433|3.189041|3.005564|3.310387|6.812117|7.809402|14.110612|53.358707| |1.742071|1.878433|2.167213|2.307096|2.064494|1.810932|2.790067|3.133765|0.078757|4.107637|6.431663|0.122810|3.765076|3.584123|3.030286|2.904900|3.290598|6.839325|7.328979|9.270505|25.940844|0.500000| |1.729257|1.901393|2.188634|2.246715|1.974347|1.756256|2.657082|2.879973|0.070885|3.521418|5.297735|0.111139|3.097175|3.021832|2.727076|2.619394|2.810680|5.497526|5.038379|7.810663|18.406747|0.259781|36.858105| |1.571001|1.711120|1.942814|1.994982|1.780011|1.597153|2.323176|2.477186|0.062134|2.970071|4.377751|0.089989|2.674826|2.630031|2.390670|2.341908|2.534051|4.881247|4.069030|5.449172|11.535335|0.219457|15.992202|73.516695| |1.841391|2.061324|2.382861|2.384167|2.058319|1.840749|2.786013|2.989929|0.072332|3.507574|5.210638|0.115919|3.022548|2.962283|2.762063|2.612807|2.699117|5.182423|4.507159|7.012169|10.944814|0.161920|13.103943|14.178465|36.858105| |1.733325|1.946375|2.209840|2.162090|1.878670|1.708968|2.447628|2.551567|0.062544|2.852979|4.116253|0.091522|2.498040|2.474603|2.374552|2.275305|2.310994|4.320604|3.370291|4.599184|6.877736|0.114972|7.297400|10.901992|13.181218|36.858105| |1.845204|2.103042|2.381200|2.271689|1.954339|1.791817|2.523358|2.609028|0.063619|2.811716|4.016897|0.091677|2.457301|2.437904|2.392405|2.265376|2.243123|4.156254|3.120853|4.097344|5.592164|0.095038|5.129882|7.712907|8.257660|14.152775|36.858105| |2.173849|2.528372|2.938145|2.772694|2.321188|2.102936|3.112228|3.298785|0.078230|3.498228|5.055347|0.122317|2.993439|2.940107|2.904860|2.649462|2.565814|4.818208|3.726467|4.946791|5.969427|0.099040|4.833352|6.840682|7.435035|7.368185|10.893296|388.023441| |2.089958|2.375139|2.800881|2.785200|2.350358|2.081933|3.296065|3.633921|0.085430|4.241041|6.430574|0.153443|3.556352|3.444967|3.227274|2.942133|2.964868|5.765154|5.227510|8.516046|9.873317|0.145949|7.871948|9.525615|13.984201|8.130853|7.707825|78.753321|36.858105| |2.258577|2.547644|3.064054|3.154387|2.645608|2.292212|3.891825|4.621738|0.105967|5.838627|9.747816|0.247798|4.769005|4.446768|3.964466|3.454360|3.512445|7.186304|7.951642|15.004425|11.188052|0.164839|6.654259|8.367417|7.818730|5.194508|4.979714|49.860052|13.849893|53.358707| |1.731633|1.969610|2.177909|2.044795|1.780898|1.661647|2.205867|2.238453|0.055483|2.343923|3.297293|0.074280|2.085340|2.080124|2.073784|1.983175|1.946163|3.552607|2.509175|3.097548|4.236490|0.075261|3.728320|6.016714|5.061562|7.510766|12.651269|47.588758|4.823863|4.915785|36.858105| |1.524637|1.705146|1.865684|1.777857|1.574928|1.474881|1.916938|1.948878|0.049000|2.063251|2.916253|0.064351|1.874134|1.884100|1.870528|1.823192|1.812160|3.283266|2.266258|2.756204|3.927705|0.071468|3.539917|6.058258|4.455299|6.684546|7.659317|32.749468|3.915186|4.157597|12.421858|36.858105| |1.485832|1.651285|1.820808|1.761898|1.563740|1.452595|1.928551|1.950603|0.048991|2.106851|2.953264|0.064076|1.880798|1.869504|1.821749|1.775081|1.794707|3.291964|2.349857|2.887414|4.292412|0.078664|4.050713|7.260972|4.899773|7.597994|6.758041|29.739749|3.959698|4.213114|7.539100|12.451480|36.858105| |1.536241|1.703045|1.902114|1.868911|1.653242|1.517747|2.088146|2.150163|0.053710|2.388301|3.408273|0.073758|2.133783|2.124113|2.040573|1.991820|2.042547|3.779294|2.805457|3.595388|5.623588|0.100804|5.885473|10.707063|7.234518|12.609145|7.597008|33.486886|5.029236|5.142432|6.275484|7.516890|12.431227|36.858105| |3.750924|4.320844|5.745254|6.403667|4.877543|3.914742|7.794587|13.602809|0.259038|8.163212|9.921577|0.244107|6.075881|4.772643|4.488273|3.394820|3.163137|6.507268|4.788113|4.431849|4.614973|0.085013|2.948250|4.446810|3.185039|2.735884|2.878905|27.333673|4.048816|7.038238|2.459273|2.099270|2.056274|2.258695|73.516695| |17.728339|8.917368|5.642771|4.929329|5.644492|8.906179|3.541537|3.127433|0.088746|2.511100|3.059266|0.064482|2.213131|2.003338|2.017214|1.757501|1.650889|3.127442|1.932997|1.876916|2.280447|0.044165|1.584251|2.576822|1.684820|1.600914|1.705649|14.094241|1.893192|2.753448|1.619298|1.435049|1.393642|1.431236|5.605696|0.500000| |8.917374|17.724368|8.918839|5.629471|4.957565|5.648736|4.089695|3.522252|0.092642|2.814961|3.427137|0.074718|2.368163|2.152542|2.177822|1.886824|1.763362|3.339099|2.161109|2.172600|2.612545|0.049609|1.839485|2.951943|2.015219|1.933251|2.115791|17.984805|2.312310|3.304159|2.013895|1.735504|1.663556|1.696035|6.746422|0.214779|0.500000| |5.648373|8.923921|17.691486|8.898291|5.646963|4.956629|6.999618|5.406351|0.126333|4.112060|4.711691|0.104899|3.030466|2.645658|2.594695|2.195162|2.076366|4.039054|2.885654|2.953007|3.433995|0.063867|2.385108|3.727715|2.656737|2.476758|2.716323|24.433903|3.175520|4.645783|2.472469|2.076634|2.015267|2.099820|10.526679|0.124212|0.215860|0.500000| |5.647447|4.955019|5.646752|8.890063|17.690625|8.942245|6.983387|5.723063|0.185894|4.220366|4.568773|0.089660|3.328657|2.715836|2.539425|2.138119|2.077603|4.165590|2.751095|2.495291|2.960315|0.058203|1.957882|3.153992|2.006400|1.816709|1.864055|15.555864|2.267243|3.508025|1.690885|1.510341|1.511829|1.609036|8.003025|0.124249|0.107570|0.123968|0.500000| |8.908388|5.651112|4.958954|5.631649|8.932493|17.724222|4.089169|3.605660|0.109849|2.849436|3.370797|0.068576|2.501616|2.188920|2.143728|1.849393|1.763473|3.408402|2.102970|1.969991|2.385486|0.046821|1.621408|2.642315|1.683781|1.567059|1.632231|13.429064|1.882399|2.812035|1.520772|1.363246|1.345742|1.404830|5.916707|0.214724|0.124151|0.107597|0.216225|0.500000| |3.969279|4.222204|5.700467|8.874225|7.042640|4.694178|17.535436|8.874914|0.214896|6.975039|6.185209|0.118181|3.933521|3.050298|2.727474|2.290296|2.280175|4.708522|3.708324|3.394127|3.937032|0.076374|2.549834|4.024452|2.603546|2.288813|2.316228|19.614618|2.983618|4.745942|2.035896|1.799042|1.833048|1.987792|10.092131|0.090387|0.097416|0.145225|0.208834|0.111272|0.500000| |3.976608|4.743656|7.212823|8.888201|5.629331|4.199907|17.558728|8.892357|0.174681|7.015397|6.539803|0.136430|3.833535|3.090014|2.828912|2.370129|2.325920|4.732865|3.920968|3.898708|4.403746|0.082014|2.914986|4.483007|3.123287|2.745378|2.851737|25.332353|3.739816|5.883953|2.467367|2.113877|2.133718|2.309654|12.565788|0.090526|0.112761|0.218784|0.142267|0.096684|0.302287|0.500000| |2.733091|2.882398|3.555226|4.425308|3.926319|3.071775|6.478574|8.761831|0.220779|17.611325|12.318465|0.182159|6.975355|4.582415|3.638439|2.997527|3.137637|7.065696|6.933509|5.108859|5.557871|0.110675|3.244503|5.011304|3.114890|2.568273|2.492121|21.110494|3.576150|6.327673|2.110122|1.892887|1.952959|2.208464|10.379618|0.065982|0.070966|0.097905|0.118397|0.077724|0.192703|0.160252|0.500000| |2.800537|3.118029|4.014268|4.683853|3.765750|2.998834|7.276235|8.850049|0.174693|17.652169|12.503441|0.227056|5.594442|4.173598|3.504716|2.911561|2.980226|6.437708|7.441017|6.875654|6.873437|0.125700|4.040918|5.930229|4.075069|3.249256|3.178114|28.257330|4.987749|9.341337|2.596831|2.264518|2.338653|2.673924|12.317656|0.067267|0.078049|0.118800|0.105203|0.073819|0.185814|0.222788|0.300034|0.500000| |2.818761|2.928378|3.426627|3.993069|3.721480|3.107206|4.685684|7.443685|0.241515|7.291163|12.418756|0.220442|17.713513|9.072570|6.884336|4.664509|4.488510|10.330281|5.618359|4.236229|4.525372|0.088364|2.747704|4.253161|2.750994|2.329638|2.337091|20.433301|3.257280|5.739745|2.013145|1.796688|1.787441|1.994868|12.940418|0.069074|0.072863|0.092528|0.107431|0.079458|0.119039|0.113593|0.182469|0.146635|0.500000| |2.327115|2.398162|2.772421|3.215213|3.044566|2.568869|3.887993|5.402506|0.162645|6.810780|12.335233|0.180639|17.614727|8.928799|5.651107|4.456277|4.924346|13.049097|7.082487|4.599921|5.075025|0.104169|2.945879|4.620881|2.789988|2.319304|2.248503|18.861352|3.164213|5.573942|1.924093|1.753502|1.780104|2.019477|8.550982|0.057914|0.060480|0.075895|0.090510|0.067115|0.106480|0.097984|0.205167|0.142555|0.300389|0.500000| |2.411734|2.544093|2.807635|2.931153|2.731050|2.486895|3.118986|4.080730|0.116037|3.935542|6.875136|0.156792|6.378288|8.823548|17.788937|8.454931|5.857092|10.437331|4.040394|3.562507|3.965531|0.076002|2.547078|3.968222|2.644078|2.311946|2.378644|20.905810|3.133710|5.150623|2.083857|1.858384|1.790974|1.979031|8.848243|0.061360|0.066586|0.078357|0.074702|0.064259|0.077864|0.081775|0.097157|0.095499|0.189431|0.135836|0.500000| |1.793004|1.872841|2.018535|2.079216|1.969884|1.833901|2.213708|2.675614|0.074983|2.766154|4.712927|0.101579|4.046368|5.847765|8.456027|17.814689|8.827430|10.443149|3.279371|3.010762|3.621292|0.071304|2.386903|3.837552|2.409267|2.146213|2.156557|17.709118|2.683055|4.138081|1.918860|1.773070|1.709430|1.897033|5.335210|0.046723|0.050100|0.056944|0.054532|0.048411|0.057393|0.059720|0.071780|0.070755|0.105891|0.099440|0.193438|0.500000| |1.621057|1.685451|1.844577|1.947221|1.847826|1.688197|2.148913|2.582144|0.072076|2.876212|5.011684|0.100075|4.276031|6.034365|5.818733|8.617361|17.838571|16.495816|3.914325|3.410480|4.285676|0.088806|2.714104|4.446104|2.560203|2.213582|2.123500|16.802472|2.729998|4.274081|1.856208|1.754993|1.748270|1.992326|4.823868|0.042011|0.044678|0.052078|0.052278|0.044789|0.057351|0.058259|0.077661|0.073944|0.101503|0.115005|0.123148|0.195174|0.500000| |1.990275|2.123053|2.460457|2.686240|2.427538|2.102463|3.263802|4.140611|0.107335|5.673151|12.324521|0.206580|7.565460|7.375092|5.161657|4.650287|5.633651|14.672218|17.649811|8.954128|9.281018|0.190772|4.630650|6.899199|4.080183|3.132813|2.894073|23.975689|4.554258|8.589920|2.362935|2.167801|2.233892|2.663975|7.314316|0.050064|0.055174|0.070862|0.069113|0.054334|0.087248|0.090449|0.149076|0.146758|0.148866|0.200697|0.118649|0.104008|0.137627|0.500000| |2.102149|2.241826|2.652484|2.986482|2.673322|2.255318|3.844978|4.724032|0.119020|7.538598|12.336129|0.183946|6.394021|5.035934|3.812983|3.358304|3.795035|8.928064|17.608545|8.827486|9.642373|0.207974|4.686040|7.051130|4.027466|3.091735|2.831285|23.145026|4.405237|8.155449|2.316671|2.121126|2.234947|2.651580|7.490833|0.052330|0.057525|0.076180|0.077360|0.058036|0.107171|0.107413|0.220572|0.205506|0.138195|0.189328|0.094804|0.079001|0.096266|0.302022|0.500000| |1.789134|2.049544|2.264232|2.103426|1.823577|1.705855|2.253612|2.235777|0.055262|2.313031|3.175033|0.071071|2.006374|1.971314|1.957288|1.853450|1.817190|3.342620|2.384449|2.897271|3.929655|0.070437|3.382735|5.495658|4.436453|6.064928|8.939435|42.341019|4.337526|4.578221|17.519264|8.804494|6.579864|5.283163|4.329709|0.046478|0.058585|0.072026|0.047846|0.043237|0.057800|0.070756|0.057967|0.071647|0.054294|0.051631|0.054995|0.049707|0.048028|0.061716|0.061910|0.500000| |1.744244|1.986827|2.173596|2.020404|1.765805|1.661291|2.147182|2.196552|0.054777|2.262179|3.212758|0.073075|2.062062|2.082241|2.112404|2.025589|1.959792|3.534747|2.402840|2.906430|3.884237|0.069483|3.297776|5.305839|4.343090|5.747364|8.898486|45.442961|4.391879|4.654231|17.549495|8.798678|5.505929|4.846801|4.363857|0.045513|0.056898|0.068436|0.046357|0.042246|0.054661|0.066019|0.056396|0.068508|0.055691|0.052485|0.059505|0.054985|0.051761|0.063498|0.061100|0.303605|0.500000| |1.463587|1.633041|1.767337|1.674415|1.492317|1.408908|1.783177|1.795382|0.045432|1.877355|2.627650|0.057674|1.708722|1.714646|1.710088|1.667984|1.651466|2.982538|2.018609|2.397470|3.386699|0.062562|2.962665|5.131210|3.580023|4.897171|5.578166|27.247534|3.251962|3.588161|8.853631|17.563927|8.807833|5.481953|3.424797|0.038491|0.046473|0.054444|0.039682|0.036272|0.046625|0.054401|0.048133|0.056853|0.045850|0.044585|0.047450|0.045307|0.044503|0.053749|0.052894|0.219664|0.206923|0.500000| |1.468029|1.631787|1.778181|1.702864|1.518135|1.424085|1.833463|1.890891|0.047856|2.006935|2.886949|0.063787|1.874530|1.914046|1.913997|1.890643|1.878751|3.363252|2.255809|2.729909|3.902301|0.071344|3.501487|6.031583|4.317953|6.163090|6.689252|30.887002|3.795699|4.085277|8.848887|17.527853|8.850595|6.912919|3.639777|0.038466|0.046040|0.054551|0.040567|0.036689|0.047808|0.055553|0.051231|0.060487|0.049698|0.048655|0.052576|0.051407|0.050820|0.060844|0.058217|0.174039|0.219730|0.303176|0.500000| |1.528549|1.704872|1.884288|1.817771|1.607206|1.491721|1.989789|1.978472|0.049499|2.127030|2.921235|0.063106|1.850983|1.813897|1.759030|1.696348|1.713039|3.169928|2.303287|2.809736|4.135452|0.076019|3.818064|6.784539|4.574239|6.619226|6.201473|28.881421|3.809018|4.107691|6.942169|8.863768|17.517767|8.845202|3.675874|0.039773|0.047760|0.058191|0.043072|0.038307|0.052680|0.061725|0.054857|0.066190|0.049153|0.048806|0.048269|0.045218|0.046154|0.060052|0.061499|0.196592|0.140056|0.211193|0.173756|0.500000| |1.370378|1.509877|1.650799|1.604505|1.438957|1.342920|1.746119|1.766539|0.044806|1.905028|2.673308|0.057444|1.727255|1.725159|1.682961|1.655609|1.681012|3.065023|2.132334|2.561983|3.841106|0.072059|3.552613|6.628721|4.017801|5.553070|4.938349|24.191397|3.301025|3.656424|5.493392|8.821334|17.563559|8.854886|3.287050|0.035876|0.042243|0.050245|0.038806|0.034759|0.046451|0.053119|0.049584|0.058122|0.045595|0.045753|0.045825|0.044496|0.045873|0.056928|0.056803|0.138073|0.123263|0.214746|0.210872|0.303488|0.500000| |1.453837|1.599589|1.774290|1.751239|1.563526|1.440255|1.947441|2.032651|0.051292|2.260627|3.290115|0.070970|2.093378|2.121309|2.047446|2.033455|2.097576|3.831181|2.734233|3.449737|5.463866|0.099916|5.629133|10.761633|6.330803|8.949544|6.105392|29.669313|4.541542|4.828291|5.259985|6.537418|8.800425|17.527805|3.805719|0.037755|0.044208|0.053901|0.042437|0.037209|0.051612|0.058994|0.058417|0.069100|0.054048|0.055158|0.054728|0.054085|0.057445|0.073829|0.071409|0.120786|0.122120|0.137418|0.194535|0.174025|0.219854|0.500000| |1.512590|1.668047|1.868692|1.855898|1.646960|1.504950|2.092062|2.137724|0.053470|2.405142|3.385767|0.071946|2.112562|2.075962|1.966683|1.914465|1.985327|3.715721|2.829537|3.599161|5.854062|0.107315|6.249268|12.511931|6.688613|8.912825|5.796901|29.084929|4.626741|4.950183|4.855156|5.499548|8.799552|17.594785|3.913854|0.039085|0.045865|0.056973|0.044803|0.038780|0.055995|0.064319|0.062554|0.075357|0.054662|0.056211|0.052732|0.050332|0.053989|0.074081|0.075957|0.122870|0.108172|0.123146|0.139689|0.219646|0.206641|0.305367|0.500000| 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