Version2.1 2021-01-15T03:25:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@@H](CNC(=O)CCN2CNc3c(ccs3)C2=O)C4=c5ccccc5=[NH+]C4 C64176546 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H](CNC(=O)CCN2CNc3c(ccs3)C2=O)C4=c5ccccc5=[NH+]C4 C01[X(C25H25N4O2S1)] 165 C1 534 O=C(CCN1CNc2c(C1=O)ccs2)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 O=C(CCN1CNc2c(C1=O)ccs2)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 O=C(CCN1CNc2sccc2C1=O)NC[C@@H](C3=C4C=CC=CC4=[NH+]C3)c5ccccc5 InChIKey=XWPXVIDHJSCRNH-HXUWFJFHSA-O InChI=1S/C25H24N4O2S/c30-23(10-12-29-16-28-24-19(25(29)31)11-13-32-24)27-14-20(17-6-2-1-3-7-17)21-15-26-22-9-5-4-8-18(21)22/h1-9,11,13,20,28H,10,12,14-16H2,(H,27,30)/p+1/t20-/m1/s1 InChI=1/C25H24N4O2S/c30-23(10-12-29-16-28-24-19(25(29)31)11-13-32-24)27-14-20(17-6-2-1-3-7-17)21-15-26-22-9-5-4-8-18(21)22/h1-9,11,13,20,28H,10,12,14-16H2,(H,27,30)/p+1/t20-/m1/s1/fC25H25N4O2S/h26-27H/q+1 c1ccc(cc1)[C@@H](CNC(=O)CCN2CNc3c(ccs3)C2=O)C4=c5ccccc5=[NH+]C4 C01[X(C25H25N4O2S1)] 165 C01 534 O=C(CCN1CNc2c(C1=O)ccs2)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 O=[C]([NH]C[C@@H](C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][CH][CH][CH][CH]1)CCN1CN[C]2[C]([CH]=CS2)C1=O O=C(CCN1CN[C]2SC=C[C]2C1=O)NC[C@H]([C]3[CH][CH][CH][CH][CH]3)C4=C5C=CC=C[C]5NC4 InChIKey=WHWPXEVULPIXQU-HXUWFJFHSA-N InChI=1S/C25H25N4O2S/c30-23(10-12-29-16-28-24-19(25(29)31)11-13-32-24)27-14-20(17-6-2-1-3-7-17)21-15-26-22-9-5-4-8-18(21)22/h1-9,11,13,20,26,28H,10,12,14-16H2,(H,27,30)/t20-/m1/s1 InChI=1/C25H25N4O2S/c30-23(10-12-29-16-28-24-19(25(29)31)11-13-32-24)27-14-20(17-6-2-1-3-7-17)21-15-26-22-9-5-4-8-18(21)22/h1-9,11,13,20,26,28H,10,12,14-16H2,(H,27,30)/t20-/m1/s1/f/h27H 3213.6190854391 -1726.1261778 1-A 20149.3865 117 417 534 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1379.68 1381.71 1382.50 1401.79 1441.46 1459.60 1508.04 1508.77 1522.45 1527.88 1537.95 1565.52 1576.97 1586.90 1594.96 1634.52 1636.21 1639.53 1641.69 1648.23 1652.50 1660.44 1675.25 1714.62 1726.07 1747.83 1763.25 1771.14 1785.43 1818.66 1848.97 1869.76 1880.09 1886.00 1890.98 1914.92 1924.60 1928.24 1934.54 1975.09 2001.10 2026.43 2050.74 2070.33 2087.56 2109.11 2118.43 2127.58 2151.68 2153.86 2173.00 2193.18 2228.75 2231.84 2241.14 2254.69 2274.09 2303.32 2312.20 2329.38 2339.20 2357.01 2362.12 2365.07 2383.26 2394.77 2406.77 2417.16 2487.82 2511.42 2513.97 2531.56 2567.11 2601.73 2645.67 2717.29 2764.43 4642.84 4663.03 4670.23 4697.93 4701.38 4713.75 4729.98 4754.85 4773.69 4774.68 4783.27 4829.20 4835.87 4858.21 4872.62 4873.03 4883.44 4890.66 4902.18 4913.58 4926.81 4966.29 5425.33 5433.84 5581.23 0.501152 0.526970 0.527914 0.440682 -1725.625026 -1725.599208 -1725.598263 -1725.685496 2.925809D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE c1ccc(cc1)[C@@H](CNC(=O)CCN2CNc3c(ccs3)C2=O)C4=c5ccccc5=[NH+]C4 C64176546 RHF 6-31G(d) (6D,10F) C1 445.169823 |X|Y|Z| 54.428812 33.288532 126.801508 61.246692 30 6 7 16 25 4 1 |36.858105| |13.757886|36.858105| |7.937194|13.746779|36.858105| |6.818833|7.887262|13.699053|36.858105| |7.929557|6.885508|7.966485|13.686807|36.858105| |13.750858|7.957713|6.894702|7.892542|13.750574|36.858105| |4.413350|5.016167|7.587420|12.505355|7.448935|4.977591|36.858105| |4.013532|4.833834|7.433039|8.973915|5.612386|4.209834|17.612025|0.500000| |3.672508|3.882680|5.086827|7.349761|6.155367|4.302085|12.229656|0.250472|36.858105| |3.537382|3.776549|4.775915|6.071147|5.201101|3.977971|7.689214|0.205871|13.276654|53.358707| |3.057643|3.378026|4.223751|4.797511|3.988657|3.254651|6.067394|0.192870|7.881677|19.230599|36.858105| |2.826796|3.184608|4.039728|4.470898|3.610288|2.961441|6.068193|0.212404|6.988570|11.589090|15.754653|73.516695| |2.765390|3.009486|3.525668|3.765993|3.316780|2.876769|4.221687|0.129625|5.046996|10.682236|12.551983|14.144941|36.858105| |3.090241|3.371232|3.799298|3.859288|3.454773|3.123911|3.920428|0.118425|4.326944|8.552135|7.396041|9.617187|12.272082|36.858105| |2.833801|2.952147|3.164858|3.250478|3.096580|2.896913|3.208955|0.092561|3.601907|6.663175|5.141532|7.094775|7.541360|13.128508|53.358707| |2.364095|2.460953|2.594055|2.618895|2.504217|2.384048|2.612319|0.075862|2.876429|4.990072|3.980194|5.907490|5.652908|7.551916|17.740986|36.858105| |2.240737|2.281009|2.334838|2.346071|2.303809|2.252247|2.287077|0.065250|2.484921|4.131236|3.143887|4.787429|4.037066|5.118233|10.716285|13.220855|53.358707| |2.292311|2.274184|2.313855|2.375107|2.397585|2.353879|2.296973|0.064115|2.539789|4.188403|3.049641|4.594644|3.758993|4.570446|9.534408|8.122830|18.646323|36.858105| |2.546274|2.494196|2.566687|2.707440|2.776762|2.686235|2.615899|0.071822|2.978289|5.017786|3.504353|5.117174|4.257150|5.107681|10.878395|7.016062|10.716627|14.075987|36.858105| |2.416340|2.304212|2.342801|2.506781|2.655470|2.600390|2.408852|0.064797|2.748993|4.411905|2.986622|4.468345|3.395331|3.805811|6.900902|4.614204|7.094594|8.191912|13.239737|36.858105| |2.137267|2.040908|2.048384|2.153278|2.269198|2.259548|2.067482|0.056025|2.305227|3.608767|2.501820|3.844909|2.832969|3.158831|5.557344|4.059997|6.753395|7.728370|8.265628|14.220311|36.858105| |2.010264|1.961833|1.965506|2.017241|2.071512|2.067511|1.944028|0.053733|2.127243|3.361245|2.418157|3.753325|2.827360|3.238405|5.847150|4.799651|9.409019|11.057099|7.442417|7.409085|10.935296|388.023441| |2.938136|2.938060|3.114411|3.326945|3.330013|3.117777|3.235279|0.089434|3.765544|6.867931|4.738198|6.502858|6.027490|7.890973|19.038502|7.835908|9.042712|7.792362|12.964664|7.324001|5.131052|34.206281|36.858105| |3.315480|3.259409|3.522934|3.957133|4.063210|3.674413|3.829627|0.102267|4.673154|8.789026|5.350688|7.106865|6.012950|7.030734|11.489143|5.372374|6.362794|5.363754|8.074569|6.360310|4.447617|27.638797|15.713732|73.516695| |3.738113|4.122733|5.588493|7.524881|5.727015|4.178710|12.640897|0.255238|7.584506|6.897093|4.396062|8.404800|3.281648|3.018981|3.499726|2.177966|2.642578|1.953302|2.189529|2.060827|1.803052|12.057983|2.599813|5.322996|36.858105| |2.979097|3.288133|4.213015|5.004031|4.071517|3.220050|7.432577|0.195972|5.860537|5.849377|4.048153|8.303471|3.066402|2.738732|3.185118|2.029478|2.455389|1.799621|1.991193|1.873159|1.656526|11.180777|2.332335|4.661514|14.006061|36.858105| |2.592486|2.888017|3.636888|4.095465|3.355945|2.741438|5.899961|0.179605|5.290074|5.793040|4.380864|9.861694|3.294883|2.826827|3.243373|2.093777|2.498073|1.808128|1.982824|1.843382|1.635563|11.170562|2.326267|4.561618|7.437410|13.198165|36.858105| |2.215280|2.434531|2.936632|3.202324|2.742627|2.320663|4.183271|0.124058|3.913292|4.523982|3.461549|7.541916|2.773225|2.403874|2.821863|1.863868|2.246478|1.623553|1.760166|1.649462|1.481504|10.164110|2.022622|3.902094|5.139062|7.968601|14.171690|36.858105| |2.102876|2.275270|2.677082|2.909520|2.569095|2.207994|3.609967|0.102074|3.333388|3.825341|2.826925|5.831463|2.333148|2.079670|2.492719|1.656018|2.027637|1.476047|1.596773|1.516089|1.371194|9.364007|1.808047|3.489375|4.652568|6.905269|7.866497|13.208981|36.858105| |2.262943|2.422680|2.838319|3.128334|2.801355|2.399795|3.806707|0.102975|3.406336|3.797719|2.707811|5.409192|2.233678|2.030120|2.450906|1.615940|1.995242|1.463850|1.591586|1.523242|1.376042|9.325771|1.798576|3.504673|5.289304|7.675334|6.599930|7.704880|14.023063|36.858105| |2.705582|2.907436|3.512916|4.028164|3.531628|2.918459|5.096279|0.131389|4.281122|4.512766|3.112258|6.149146|2.495525|2.280629|2.727561|1.766636|2.174414|1.602186|1.759995|1.681070|1.503924|10.126797|2.014775|3.989878|8.403088|13.227018|7.631065|6.816370|8.083953|13.486101|36.858105| |2.997149|3.141991|3.718426|4.340494|3.975794|3.293447|5.051288|0.122601|4.141956|4.346337|2.896186|5.491725|2.359828|2.212138|2.679455|1.726606|2.148563|1.596567|1.760885|1.698141|1.519229|10.150773|2.005197|4.003009|8.261569|8.444930|5.285440|4.652235|5.253817|7.713823|14.451003|53.358707| |2.779003|2.860027|3.254200|3.686948|3.514573|3.032608|4.051581|0.100250|3.453316|3.757863|2.520485|4.728595|2.105216|1.993221|2.447273|1.591623|1.998933|1.488953|1.633993|1.588208|1.431611|9.560458|1.836948|3.640606|5.820905|5.920925|4.228675|3.946431|4.634846|6.804503|9.258000|26.031292|0.500000| |3.823908|3.993216|4.927695|6.305172|5.689533|4.369364|7.142170|0.155244|5.263328|5.254408|3.341280|6.151205|2.670054|2.539571|3.050801|1.925082|2.388872|1.783606|1.990571|1.912599|1.690992|11.225855|2.302575|4.688589|12.701405|8.211675|5.080930|4.104159|4.154446|5.198356|8.359259|17.928818|0.244153|36.858105| |17.728600|8.910455|5.644096|4.924694|5.642223|8.911203|3.533708|0.091267|3.057607|4.074170|2.646487|4.370694|2.459648|2.768016|3.546050|2.219769|2.920883|2.200209|2.408669|2.311253|2.078844|13.964151|2.702180|5.294903|3.104098|2.563650|2.267040|1.975852|1.892463|2.030123|2.377053|3.571235|0.068897|3.218643|0.500000| |8.912855|17.724527|8.926692|5.628323|4.959092|5.652164|4.101589|0.115036|3.277791|4.435364|3.037629|5.171035|2.783553|3.150781|3.776275|2.367802|3.008112|2.171848|2.331492|2.143633|1.927751|13.406262|2.701973|5.167327|3.510793|2.933198|2.643122|2.271815|2.129426|2.245536|2.631620|3.812969|0.071795|3.401326|0.214580|0.500000| |5.651682|8.939584|17.699214|8.903999|5.652767|4.961914|7.078293|0.229216|4.755433|6.226553|4.361078|7.777690|3.625156|3.845659|4.230297|2.589691|3.129481|2.234218|2.438817|2.199193|1.938910|13.448566|2.956134|5.785298|5.437043|4.367092|3.924006|3.152796|2.818615|2.926904|3.565427|4.925534|0.087543|4.540738|0.124268|0.216264|0.500000| |5.659112|4.958361|5.643356|8.857972|17.709650|8.979660|6.839636|0.140050|6.652760|7.204647|3.923328|6.278501|3.245835|3.269708|4.078398|2.437119|3.060563|2.376018|2.790476|2.728181|2.313781|14.730439|3.310736|7.342311|5.637929|4.080803|3.350643|2.756093|2.599034|2.847492|3.587366|5.526245|0.100023|5.728984|0.124512|0.107626|0.123834|0.500000| |8.913521|5.653243|4.963939|5.630826|8.932605|17.725277|4.063371|0.096659|3.748180|4.758134|2.881956|4.658395|2.603274|2.812319|3.668352|2.250166|2.946624|2.300650|2.631799|2.622059|2.292882|14.666270|2.964631|6.186892|3.571429|2.847393|2.449651|2.112666|2.033082|2.212641|2.645245|4.079381|0.078333|3.831524|0.214732|0.124166|0.107687|0.217646|0.500000| |3.747233|3.739643|4.624544|6.813340|6.852542|4.663596|8.696540|0.175209|17.632329|12.645680|5.818137|9.032951|4.276235|3.845373|4.622502|2.727157|3.286999|2.528845|3.012775|2.870408|2.389523|15.298912|3.723116|8.475373|6.536993|5.012572|4.344986|3.408615|3.042083|3.192492|3.994329|5.538585|0.096291|5.251778|0.087087|0.086858|0.114705|0.240116|0.116512|0.500000| |3.077640|3.263057|4.146972|5.451328|4.689676|3.509612|8.795062|0.211099|17.621152|12.590536|7.285873|13.208964|4.710758|3.825808|4.389993|2.668674|3.135396|2.339028|2.699599|2.509163|2.134824|14.101115|3.319021|7.025484|7.344388|6.637077|6.450463|4.645778|3.817271|3.792740|4.684773|5.802305|0.098027|5.013262|0.073032|0.078905|0.112645|0.141520|0.087282|0.303370|0.500000| |3.645494|3.748790|4.488149|5.583767|5.260367|4.166696|6.051495|0.156944|8.961354|25.882123|9.372317|10.852443|7.503057|6.839389|7.831679|4.067468|4.619444|3.542643|4.452106|3.874793|3.056820|19.814833|6.489474|17.028225|4.246734|3.594059|3.495351|2.838601|2.468470|2.476314|2.907372|3.908230|0.070323|3.467148|0.086458|0.089671|0.115360|0.150745|0.103678|0.229740|0.184193|0.500000| |2.556432|2.700410|3.092323|3.379517|3.108365|2.711510|3.762770|0.110092|4.725165|9.627986|9.020168|11.123630|17.569899|8.785754|10.212157|5.838337|5.732255|4.071693|4.762248|3.796908|3.109867|21.674774|6.673534|11.710672|3.020055|2.838200|3.025334|2.594120|2.211900|2.123292|2.353893|3.045617|0.055865|2.511071|0.063807|0.069173|0.086248|0.086995|0.069620|0.116927|0.125326|0.204515|0.500000| |2.478067|2.726032|3.168114|3.287186|2.875864|2.533264|3.714454|0.117107|4.220260|7.859651|9.063782|13.669741|17.623400|8.697215|8.162768|5.226509|5.106978|3.374141|3.629583|2.949567|2.544227|18.512669|4.713374|8.051740|3.017055|2.915344|3.236757|2.783495|2.318444|2.181052|2.390443|3.033565|0.055471|2.466159|0.061922|0.071510|0.093050|0.077844|0.063950|0.099674|0.114746|0.148088|0.302592|0.500000| |2.903718|3.238772|3.594690|3.480650|3.075633|2.843831|3.512869|0.108936|3.674399|6.667387|5.942404|8.700429|8.785715|17.612282|12.620674|7.289738|6.785443|4.159242|4.302702|3.289625|2.847627|21.543839|5.811418|9.070586|2.785978|2.571241|2.685125|2.315609|2.004823|1.944625|2.160279|2.838503|0.052457|2.362241|0.073247|0.086813|0.104551|0.079795|0.071083|0.090593|0.092576|0.139806|0.180178|0.228426|0.500000| |3.746191|4.141857|4.735693|4.779416|4.202714|3.771689|4.605344|0.137657|4.904683|9.739738|7.371304|9.562880|8.738107|17.644268|12.628391|5.689117|5.989721|4.147578|4.775615|3.720727|3.065042|21.689923|7.332680|13.399450|3.383110|2.963187|2.969485|2.481493|2.160787|2.140555|2.450084|3.279930|0.059991|2.837542|0.090994|0.104908|0.129720|0.107058|0.091875|0.120850|0.114106|0.222646|0.186285|0.178985|0.304780|0.500000| |2.160422|2.241545|2.389177|2.451678|2.347126|2.206904|2.506258|0.072619|2.817671|4.860616|3.941386|5.910208|5.668373|6.332969|12.349051|17.555566|12.645832|7.012028|6.345556|4.444836|3.940731|32.417599|6.748140|8.780664|2.117845|1.999481|2.086369|1.871174|1.657585|1.606304|1.743003|2.302008|0.043329|1.867388|0.056241|0.059654|0.066469|0.064427|0.058186|0.074257|0.074157|0.108484|0.177093|0.150637|0.165397|0.133742|0.500000| |2.315737|2.457896|2.590729|2.554353|2.396894|2.290621|2.551118|0.075505|2.733140|4.665507|3.843702|5.888868|5.395236|7.282933|12.496068|17.654746|12.581727|5.856008|5.103594|3.693187|3.355133|28.238379|5.764538|7.830273|2.138021|2.007357|2.088051|1.865699|1.652482|1.604565|1.746499|2.312048|0.043499|1.884251|0.060538|0.066738|0.073226|0.063969|0.059532|0.070917|0.070887|0.101958|0.143181|0.148937|0.235363|0.152267|0.301413|0.500000| |2.276363|2.323054|2.339090|2.306094|2.262196|2.247818|2.212902|0.063323|2.349993|3.844578|2.914922|4.503986|3.631722|4.714911|8.980092|9.226292|25.910426|9.474784|6.230984|4.508216|4.421172|43.754969|5.549801|7.386541|1.884195|1.746397|1.767995|1.592524|1.443746|1.425127|1.553309|2.097434|0.039928|1.714457|0.061180|0.063317|0.064086|0.060601|0.059942|0.063379|0.060263|0.086836|0.101378|0.094858|0.133628|0.117138|0.183346|0.232254|0.500000| |2.514026|2.361131|2.411140|2.638330|2.859642|2.778233|2.534778|0.066966|2.942220|4.640191|3.034222|4.533778|3.316153|3.595195|6.112803|3.913918|5.639770|5.716755|8.592225|17.773796|8.908262|37.513850|6.510875|11.779472|2.173830|1.961512|1.910646|1.704208|1.572864|1.590269|1.764506|2.441353|0.046601|2.030588|0.066384|0.060218|0.062141|0.083465|0.078891|0.087625|0.074231|0.114699|0.103371|0.079233|0.085324|0.100262|0.106218|0.089762|0.102296|0.500000| |1.995803|1.890192|1.886289|1.985360|2.110459|2.116403|1.905257|0.051359|2.111653|3.230277|2.230603|3.478121|2.468777|2.697081|4.533576|3.310153|5.336310|5.433766|5.696005|8.780508|17.796245|55.214521|4.047433|6.577817|1.685368|1.553401|1.527755|1.392969|1.299190|1.307977|1.424101|1.965723|0.038021|1.598434|0.054346|0.049681|0.049517|0.060152|0.060384|0.061290|0.054690|0.074974|0.074765|0.062250|0.068312|0.073486|0.090341|0.078544|0.100205|0.202938|0.500000| |2.647334|2.982111|3.807911|4.258428|3.417223|2.783179|6.300081|0.211241|5.938668|6.862789|5.568689|14.048989|3.974978|3.282078|3.661610|2.345293|2.747714|1.972122|2.165938|1.982858|1.748089|12.009398|2.584601|5.052324|6.592290|8.709844|17.720456|8.982021|5.579949|4.809023|5.492691|5.836475|0.098085|4.436133|0.064095|0.075885|0.116143|0.093908|0.068659|0.127507|0.203860|0.110739|0.098958|0.109521|0.086386|0.094848|0.065052|0.065186|0.053763|0.056747|0.044997|0.500000| |2.026413|2.225454|2.645521|2.832728|2.449461|2.104985|3.597371|0.108737|3.480036|4.219995|3.341053|7.373718|2.746166|2.354018|2.768814|1.853498|2.226005|1.597752|1.718713|1.603998|1.447594|10.007368|1.965086|3.740641|4.106165|5.632265|9.042210|17.756724|8.782482|5.583770|4.928102|5.017626|0.089859|3.356767|0.050651|0.058343|0.079384|0.068240|0.053549|0.084436|0.113921|0.074143|0.071540|0.078350|0.063602|0.066322|0.052076|0.051809|0.043754|0.045744|0.037782|0.214570|0.500000| |1.883432|2.025450|2.336422|2.500732|2.244251|1.964604|3.004819|0.085296|2.831344|3.345158|2.495645|5.095329|2.112972|1.891463|2.290133|1.539657|1.894568|1.376987|1.479400|1.408794|1.283230|8.795832|1.658081|3.169650|3.685372|4.969735|5.656106|8.812500|17.719314|9.089084|5.708573|5.712260|0.108367|3.399767|0.047612|0.053215|0.068266|0.063085|0.050722|0.072736|0.088961|0.060818|0.056032|0.058872|0.050987|0.054097|0.042969|0.042770|0.037503|0.040475|0.033884|0.123846|0.215853|0.500000| |2.107322|2.227107|2.544310|2.770360|2.546281|2.228625|3.225993|0.086578|2.923236|3.323048|2.359251|4.622592|1.989466|1.830524|2.238186|1.486259|1.851667|1.362235|1.475368|1.422240|1.292994|8.756279|1.649141|3.198883|4.289323|5.503094|4.811502|5.520910|8.935717|17.752866|8.761405|9.222907|0.192120|4.539757|0.053139|0.057757|0.072164|0.072081|0.057799|0.077919|0.088559|0.061281|0.052910|0.053989|0.048857|0.053515|0.041031|0.040972|0.036829|0.041263|0.034314|0.105114|0.123153|0.216809|0.500000| |3.856580|3.798247|4.487779|5.998441|6.231625|4.695401|6.373360|0.134479|5.325183|5.271505|3.238045|5.770163|2.621186|2.503051|3.065079|1.926757|2.409439|1.822867|2.055167|2.003059|1.762988|11.539076|2.362895|4.880741|8.854113|6.207657|4.285293|3.555643|3.595320|4.376684|6.294711|12.337977|0.204918|17.558413|0.090648|0.088901|0.110658|0.193412|0.118395|0.162205|0.138065|0.099268|0.069732|0.066412|0.063845|0.077696|0.052015|0.051819|0.047860|0.059833|0.046483|0.107618|0.083012|0.084034|0.110130|0.500000| 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