Version2.4 2021-05-29T08:44:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCSc1nc2n(n1)[C@@H](C(=C(N2)C)C(=O)Nc3cccc(c3C)C)c4ccc(cc4)C(=O)[O-] C41020062 RHF 6-31G(d) (6D,7F) CCSc1nc2n(n1)[C@@H](C(=C(N2)C)C(=O)Nc3cccc(c3C)C)c4ccc(cc4)C(=O)[O-] C01[X(C24H24N5O3S1)] 165 C1 547 CCSc1nn2c(n1)NC(=C([C@H]2c1ccc(cc1)C(=O)[O-])C(=O)Nc1cccc(c1C)C)C CCSc1nn2c(n1)NC(=C([C@H]2c1ccc(cc1)C(=O)[O-])C(=O)Nc1cccc(c1C)C)C CCSc1nn2[C@H](c3ccc(cc3)C([O-])=O)C(=C(C)Nc2n1)C(=O)Nc4cccc(C)c4C InChIKey=MFBUSUIGIMBVDN-HXUWFJFHSA-M InChI=1S/C24H25N5O3S/c1-5-33-24-27-23-25-15(4)19(21(30)26-18-8-6-7-13(2)14(18)3)20(29(23)28-24)16-9-11-17(12-10-16)22(31)32/h6-12,20H,5H2,1-4H3,(H,26,30)(H,31,32)(H,25,27,28)/p-1/t20-/m1/s1 InChI=1/C24H25N5O3S/c1-5-33-24-27-23-25-15(4)19(21(30)26-18-8-6-7-13(2)14(18)3)20(29(23)28-24)16-9-11-17(12-10-16)22(31)32/h6-12,20H,5H2,1-4H3,(H,26,30)(H,31,32)(H,25,27,28)/p-1/t20-/m1/s1/fC24H24N5O3S/h25-26H/q-1 CCSc1nc2n(n1)[C@@H](C(=C(N2)C)C(=O)Nc3cccc(c3C)C)c4ccc(cc4)C(=O)[O-] C01[X(C24H24N5O3S1)] 165 C01 547 CCSc1nn2c(n1)NC(=C([C@H]2c1ccc(cc1)C(=O)[O-])C(=O)Nc1cccc(c1C)C)C CCS[C]1[N][C]2[N@]([N]1)[C@H]([C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)C(=C(N2)C)C(=O)N[C]1[CH][CH][CH][C]([C]1C)C CCS[C]1[N][C]2NC(=C([C@@H]([C]3[CH][CH][C]([CH][CH]3)[C](=O)=O)N2[N]1)C(=O)N[C]4[CH][CH][CH][C](C)[C]4C)C InChIKey=GJMNDDNFFZCHGN-HXUWFJFHSA-N InChI=1S/C24H24N5O3S/c1-5-33-24-27-23-25-15(4)19(21(30)26-18-8-6-7-13(2)14(18)3)20(29(23)28-24)16-9-11-17(12-10-16)22(31)32/h6-12,20H,5H2,1-4H3,(H,26,30)(H,25,27,28)/t20-/m1/s1 InChI=1/C24H24N5O3S/c1-5-33-24-27-23-25-15(4)19(21(30)26-18-8-6-7-13(2)14(18)3)20(29(23)28-24)16-9-11-17(12-10-16)22(31)32/h6-12,20H,5H2,1-4H3,(H,26,30)(H,25,27,28)/t20-/m1/s1/f/h25-26H 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1441.99 1459.61 1532.45 1565.48 1571.88 1584.91 1591.78 1594.84 1601.44 1610.00 1651.15 1653.97 1669.82 1681.48 1685.77 1691.00 1704.01 1719.35 1725.65 1755.50 1772.05 1793.71 1848.62 1857.93 1867.58 1879.54 1898.36 1912.20 1951.11 1992.97 1994.63 1998.98 2012.63 2046.26 2054.82 2073.03 2091.07 2105.06 2150.74 2188.18 2230.31 2249.94 2252.05 2258.62 2264.58 2272.42 2301.22 2340.45 2340.92 2350.60 2353.35 2355.09 2359.41 2362.07 2372.41 2377.98 2385.30 2390.99 2404.26 2470.56 2534.03 2544.59 2558.63 2572.96 2595.87 2604.61 2745.17 2769.26 2812.09 4584.20 4606.47 4613.62 4613.94 4677.19 4690.66 4694.49 4706.07 4710.46 4711.28 4712.39 4727.14 4782.05 4794.57 4804.69 4807.32 4808.60 4815.78 4847.14 4904.85 4906.73 4940.51 5584.77 5588.05 0.483653 0.513270 0.514214 0.417919 -1816.735085 -1816.705469 -1816.704525 -1816.800819 3.229717D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE CCSc1nc2n(n1)[C@@H](C(=C(N2)C)C(=O)Nc3cccc(c3C)C)c4ccc(cc4)C(=O)[O-] C41020062 RHF 6-31G(d) (6D,10F) C1 462.159987 |X|Y|Z| 67.725759 116.790848 30.964121 62.566301 23 6 7 18 5 |36.858105| |12.484627|36.858105| |6.968382|10.465909|388.023441| |4.607243|6.901999|76.875069|36.858105| |4.255967|6.432116|49.226312|14.025360|53.358707| |3.312379|4.495850|35.912190|9.252748|19.866367|36.858105| |3.086496|4.021532|35.896428|9.228373|11.930062|14.454625|53.358707| |3.614057|4.785677|50.803258|14.759975|11.554071|8.749525|19.067895|53.358707| |2.509084|3.085205|26.490317|5.480585|7.244890|7.677457|17.829150|10.423240|36.858105| |2.403968|2.893865|25.557969|4.982538|6.246733|5.963912|12.639507|9.602693|17.605211|0.500000| |2.264874|2.752811|22.103956|4.339727|6.433500|6.954487|10.836588|7.012495|12.493061|0.247916|36.858105| |2.355969|2.901218|22.180807|4.363185|7.178814|8.020841|9.557940|6.398414|7.576957|0.163215|14.358319|36.858105| |2.797512|3.601840|26.709441|5.595985|10.825193|13.972561|11.142410|7.469361|6.607689|0.143009|8.034508|13.573360|53.358707| |2.075225|2.483305|18.278168|3.333800|5.424438|5.178437|6.172547|4.695965|4.833891|0.115748|7.535656|12.669240|10.690612|36.858105| |1.932018|2.271788|18.103241|3.293707|4.703660|4.499275|6.909433|5.238276|7.474596|0.196102|12.636265|7.678163|6.870742|6.305317|36.858105| |1.850265|2.148469|17.309409|3.064411|4.279102|3.920824|6.055067|4.861146|6.103412|0.186123|8.082466|5.777184|5.724939|5.086841|15.887828|73.516695| |1.776124|2.063630|16.065158|2.840677|4.073157|3.762563|5.564954|4.406886|5.564729|0.140485|7.890895|6.076285|5.842782|5.700390|14.009440|14.932019|53.358707| |1.572017|1.791891|13.858939|2.361033|3.335717|2.943864|4.315435|3.610970|4.058195|0.108748|5.034460|4.236095|4.446020|4.265761|7.671868|11.695417|18.295510|36.858105| |1.479164|1.671752|12.899015|2.162447|3.054130|2.646217|3.829167|3.266123|3.469253|0.096620|4.252985|3.722342|3.980102|3.911953|6.295568|11.525882|10.658784|13.713233|36.858105| |1.337876|1.493101|11.445010|1.875874|2.629270|2.223200|3.197593|2.804132|2.805696|0.078667|3.260743|2.939115|3.291395|3.096416|4.348561|8.044807|7.028439|7.968386|13.811644|36.858105| |1.282363|1.424115|10.872197|1.767107|2.463448|2.065249|2.974875|2.637889|2.592089|0.071827|2.923061|2.646117|3.030278|2.746121|3.717785|6.569010|6.212747|6.909185|7.957282|13.778801|36.858105| |1.340085|1.494481|11.413588|1.867702|2.600237|2.193755|3.179849|2.804794|2.804590|0.076210|3.134209|2.806395|3.215330|2.854326|3.933661|6.575128|7.015584|7.915751|6.830819|7.903668|13.722984|36.858105| |1.484909|1.677139|12.884723|2.155902|3.016410|2.604547|3.812643|3.278040|3.483997|0.092578|4.000364|3.473103|3.857678|3.459433|5.226480|8.134368|10.710913|13.622347|7.844567|6.825159|7.902687|13.606977|36.858105| |1.557978|1.765428|13.530423|2.271129|3.164400|2.729850|4.016279|3.463676|3.652584|0.093691|4.004315|3.490505|3.995396|3.342454|4.715268|7.012507|9.163440|7.558833|5.002724|4.424470|4.997043|7.483656|12.575671|36.858105| |1.257547|1.390098|10.547369|1.698951|2.351271|1.950243|2.814759|2.531628|2.422162|0.065590|2.615375|2.383780|2.822004|2.404732|3.089781|5.166820|5.224496|4.997968|4.427455|5.034215|7.618759|12.578787|7.491846|6.382565|36.858105| |2.343705|2.814997|23.670704|4.508910|5.810450|5.477444|10.419508|8.155233|12.520846|0.247704|7.567913|5.450683|6.738635|3.962967|6.022154|8.652683|7.389337|4.118608|3.348270|2.776145|2.668585|3.004449|3.798468|4.323600|2.653701|36.858105| |2.114456|2.459742|20.848164|3.673050|4.589304|4.018970|7.211081|6.493138|7.555988|0.204895|5.390447|4.058548|5.008682|3.211704|5.138956|8.060645|6.557320|4.016617|3.305406|2.812776|2.750038|3.111693|3.850944|4.366627|2.784003|13.751379|36.858105| |1.943479|2.215556|18.246994|3.061529|3.872868|3.262808|5.423907|5.088942|5.008980|0.133270|4.069322|3.307342|4.167348|2.759911|4.017887|6.373288|5.584201|3.661586|3.002996|2.653242|2.696335|3.134549|3.792031|4.593440|2.932771|7.905781|13.704903|36.858105| |1.942121|2.214388|17.663481|2.948295|3.822458|3.192465|5.059295|4.706157|4.403326|0.110458|3.779083|3.230544|4.156306|2.740094|3.620340|5.588844|5.257884|3.439824|2.790713|2.488614|2.571141|3.044813|3.683828|4.799045|2.931583|6.786804|7.884438|13.742033|36.858105| |2.122192|2.472466|19.367581|3.348990|4.467635|3.811935|5.904509|5.268842|5.003676|0.116417|4.356481|3.825098|5.016970|3.168471|3.898303|5.781247|5.661410|3.500595|2.814228|2.460390|2.500471|2.938907|3.632291|4.734132|2.774865|7.906693|6.899126|7.985567|13.670600|36.858105| |2.348696|2.823742|22.534405|4.194828|5.678217|5.202027|8.447041|6.860291|7.508793|0.155141|6.106732|5.148915|6.731879|3.912779|4.890732|6.944446|6.683473|3.807852|3.058464|2.586281|2.543995|2.921839|3.686674|4.493557|2.649931|13.666442|7.964613|6.897197|7.885170|13.786941|36.858105| |1.737329|1.936167|15.105792|2.419851|3.159430|2.559377|3.900544|3.722471|3.242741|0.083814|2.921008|2.597387|3.378311|2.298615|2.874336|4.566460|4.243656|2.937286|2.446359|2.260432|2.397973|2.849820|3.273733|4.251685|2.899210|4.372706|4.956911|7.445612|12.288370|7.445048|4.964738|36.858105| |1.623175|1.788181|14.062530|2.214562|2.863402|2.299982|3.523009|3.413499|2.935573|0.078397|2.643716|2.337297|3.023454|2.087857|2.665474|4.348420|3.893565|2.776037|2.360098|2.219030|2.371898|2.790881|3.107031|3.857987|2.884513|3.808529|4.564435|6.842143|8.110614|5.269359|3.998844|15.493003|73.516695| |1.714387|1.904880|14.511356|2.308717|3.065360|2.459624|3.639219|3.462148|2.938679|0.074818|2.718819|2.493726|3.289129|2.242510|2.639103|4.167452|3.932082|2.718844|2.278198|2.116111|2.251299|2.669917|3.037121|3.959602|2.755227|3.814820|3.999897|5.275010|8.115537|6.864334|4.583780|15.479365|15.158463|73.516695| |17.548392|8.856164|36.567288|3.880835|5.178185|3.025606|3.769106|4.244862|2.290867|0.060604|2.112870|2.226034|3.592923|1.996836|1.814967|3.081839|2.292879|1.497986|1.412143|1.282157|1.231466|1.285936|1.419620|1.489243|1.210635|2.153945|1.942916|1.802589|1.819072|1.994758|2.188599|1.643122|2.724704|2.908668|0.500000| |17.556443|8.776901|46.165546|4.267820|5.309974|3.097114|3.978843|4.664033|2.402741|0.065061|2.176686|2.251354|3.583521|1.995215|1.875737|3.233088|2.331692|1.524249|1.446545|1.311124|1.251748|1.299759|1.433799|1.490629|1.217069|2.216639|2.022012|1.849648|1.825897|1.971244|2.182021|1.636020|2.740842|2.851568|0.301336|0.500000| |17.563855|8.775581|46.125779|4.277762|5.181175|3.068154|4.012691|4.765083|2.436009|0.065023|2.169937|2.221772|3.531042|1.952602|1.866370|3.175363|2.351455|1.536514|1.440279|1.307849|1.260855|1.322583|1.462923|1.544745|1.248239|2.328400|2.127344|1.977555|1.981462|2.148213|2.342323|1.784559|2.970495|3.130555|0.301321|0.301137|0.500000| |8.809541|17.639749|56.454627|6.532735|9.548612|4.745240|5.473806|6.168603|3.077918|0.080121|2.831482|3.063935|5.285674|2.651505|2.325631|3.919817|2.856447|1.816962|1.706761|1.519380|1.439344|1.501871|1.685163|1.756812|1.388818|2.732557|2.369034|2.117947|2.110888|2.364075|2.727145|1.843989|3.030175|3.228142|0.212212|0.210120|0.172571|0.500000| |8.817414|17.618341|56.479611|6.570746|8.851139|4.641167|5.562428|6.409869|3.148486|0.080066|2.816235|2.989736|5.118830|2.553153|2.307699|3.818657|2.892355|1.837509|1.696382|1.514194|1.453047|1.537058|1.732541|1.846579|1.435292|2.949501|2.543043|2.315706|2.360950|2.686840|3.058887|2.063778|3.348071|3.648123|0.212118|0.172625|0.210583|0.302762|0.500000| |2.819765|3.611911|25.325442|4.962163|9.945413|9.499057|8.153566|6.212073|4.941172|0.114737|5.875442|9.180011|26.072738|7.486910|4.196315|6.469242|5.017029|2.922050|2.678645|2.251745|2.073369|2.176717|2.559780|2.624500|1.925670|3.938631|3.087068|2.645451|2.660404|3.159354|4.005293|2.224664|3.564047|3.894996|0.075185|0.073833|0.071488|0.112062|0.104280|0.500000| |2.093706|2.495993|18.160948|3.253186|5.357210|4.872406|5.655328|4.458681|4.199186|0.104885|5.925199|8.916464|9.585165|17.526990|5.106860|8.060113|6.099166|3.591067|3.464704|2.819890|2.483849|2.524562|2.958018|2.826998|2.152370|3.398375|2.829305|2.443250|2.405732|2.731001|3.304596|2.049496|3.347017|3.556520|0.056173|0.056423|0.054142|0.075439|0.070222|0.211302|0.500000| |2.048271|2.442247|17.494653|3.135939|5.153389|4.736721|5.523491|4.325656|4.198570|0.099481|5.895695|8.922799|9.677557|17.536596|5.015402|7.251320|6.794794|3.893355|3.502593|2.865498|2.615042|2.761027|3.321052|3.312732|2.374841|3.680531|2.990905|2.647766|2.708387|3.193258|3.857437|2.303480|3.680437|4.070998|0.055336|0.054178|0.053632|0.072242|0.070928|0.201021|0.301299|0.500000| |1.879405|2.209296|16.467197|2.930919|4.558715|4.226738|5.409553|4.224902|4.513914|0.112082|7.059270|8.838357|7.715509|17.658753|7.317886|10.437743|9.534991|5.254882|4.903496|3.714920|3.199241|3.282759|4.021918|3.690892|2.679003|3.823401|3.211646|2.779823|2.730530|3.080143|3.701849|2.307145|3.758920|3.973548|0.050193|0.050484|0.049551|0.064763|0.062815|0.146967|0.301409|0.301379|0.500000| |1.834793|2.143278|16.531835|2.944538|4.256756|3.957867|5.787543|4.545632|5.690938|0.134550|7.732202|6.271306|6.207150|5.694464|9.554613|10.946291|26.073382|9.232310|5.805320|4.300409|4.061016|4.816766|7.391339|7.797321|3.799503|6.043335|5.072145|4.440456|4.409266|5.008696|5.978900|3.483635|5.502168|5.815253|0.048448|0.048705|0.049719|0.060215|0.062138|0.107423|0.120939|0.148165|0.180080|0.500000| |1.525952|1.730073|13.382445|2.254234|3.202393|2.785307|4.004670|3.393902|3.598531|0.101830|4.536745|4.005433|4.216808|4.279086|6.847818|14.018087|9.777108|8.924768|17.796786|8.925306|5.655965|4.936269|5.613534|4.093076|3.545455|3.298201|3.194449|2.824548|2.605974|2.660384|2.961744|2.265054|3.878689|3.758414|0.040409|0.041649|0.041031|0.049435|0.048412|0.079199|0.107821|0.102275|0.152267|0.146899|0.500000| |1.279547|1.419922|10.857578|1.761440|2.467172|2.062693|2.946351|2.612451|2.534097|0.071843|2.914427|2.672741|3.039584|2.841091|3.762268|7.214539|5.689479|5.659301|8.951759|17.705734|8.917492|5.630182|4.926231|3.539931|4.108820|2.465502|2.495834|2.347954|2.199418|2.176400|2.292632|2.013813|3.535872|3.365500|0.034112|0.034997|0.034684|0.040262|0.039787|0.058427|0.073769|0.072848|0.093564|0.098599|0.215266|0.500000| |1.196210|1.318406|10.023233|1.608413|2.235246|1.849711|2.651277|2.383767|2.267076|0.063100|2.510486|2.305303|2.693911|2.395410|3.081726|5.509384|4.939336|4.969685|5.659122|8.937163|17.703678|8.929045|5.630181|4.073715|7.117374|2.333883|2.418245|2.400768|2.301847|2.225343|2.239991|2.192772|3.898949|3.683203|0.031986|0.032497|0.032724|0.036981|0.037311|0.051665|0.061137|0.063904|0.076150|0.092028|0.124368|0.215444|0.500000| |1.596947|1.818294|13.721462|2.316364|3.288972|2.847131|4.077598|3.477289|3.614047|0.089988|4.079073|3.717429|4.270801|3.638109|4.556504|6.590550|8.858441|6.541886|4.521569|3.953871|4.316056|5.935036|8.788884|17.493398|5.263813|4.215331|3.987563|4.118578|4.541579|4.880108|4.675208|4.029026|6.265279|7.037366|0.042628|0.042214|0.043837|0.050445|0.053258|0.078317|0.083943|0.103739|0.110550|0.232524|0.106474|0.090060|0.100143|0.500000| |1.668173|1.902325|14.819809|2.516818|3.454098|3.009825|4.572124|3.926799|4.316003|0.109853|4.506629|3.745327|4.301276|3.396501|5.197541|7.588295|9.564317|6.857786|4.634111|3.973486|4.257379|5.753551|8.814824|17.596759|4.987261|5.510791|5.768257|6.184171|6.306245|5.971191|5.602789|5.088676|8.049632|7.956802|0.043972|0.044256|0.046105|0.052224|0.055318|0.076900|0.079687|0.091994|0.101762|0.232149|0.109783|0.090486|0.098328|0.301842|0.500000| |1.464857|1.642260|12.533450|2.062375|2.848462|2.404580|3.524149|3.120233|3.109623|0.081031|3.290680|2.928806|3.464131|2.820977|3.749839|5.828861|6.661750|5.568822|4.152578|3.944616|4.704584|7.135650|8.795131|17.661122|7.564284|3.690668|3.856905|4.294290|4.598232|4.314256|3.877003|4.459958|7.375651|7.457000|0.038993|0.038941|0.040563|0.045175|0.047745|0.064072|0.067850|0.078420|0.085141|0.150697|0.095866|0.089885|0.111869|0.304161|0.305071|0.500000| |1.258834|1.392075|10.462056|1.684917|2.348840|1.944045|2.773834|2.490405|2.357936|0.062865|2.558321|2.374996|2.833865|2.417647|2.945091|4.825403|5.014445|4.561451|3.949319|4.286547|5.877327|8.792673|6.657940|6.473189|17.551373|2.597199|2.668047|2.830446|2.926330|2.827455|2.668170|2.934635|5.079800|5.099487|0.033792|0.033710|0.034706|0.038639|0.040147|0.053960|0.059835|0.067572|0.074262|0.104938|0.090047|0.099356|0.153082|0.161246|0.135218|0.223051|0.500000| |1.269833|1.400908|10.702469|1.717242|2.350569|1.942687|2.838001|2.576914|2.450433|0.066706|2.574173|2.315313|2.768631|2.281727|3.002327|5.033844|4.965586|4.543191|3.951837|4.311833|5.933767|8.798048|6.602694|6.376473|17.555966|2.745838|2.964227|3.220703|3.201213|2.924848|2.730900|3.240401|5.876052|5.367886|0.033857|0.034116|0.035180|0.038645|0.040202|0.052186|0.056834|0.062397|0.069553|0.101409|0.090139|0.100051|0.155308|0.139375|0.147127|0.230471|0.302586|0.500000| |1.178247|1.294383|9.791936|1.561847|2.159750|1.774973|2.548020|2.312254|2.162623|0.059123|2.327926|2.144732|2.561496|2.183421|2.729688|4.670819|4.457053|4.183508|3.995208|4.820317|7.411370|8.871988|5.555201|4.699822|17.574953|2.327591|2.440379|2.548776|2.528070|2.398689|2.309169|2.520142|4.512015|4.280575|0.031569|0.031784|0.032473|0.035982|0.036983|0.048983|0.055101|0.059801|0.067412|0.088708|0.090960|0.114788|0.231313|0.113595|0.108550|0.147297|0.302119|0.302184|0.500000| |2.058791|2.373155|20.468155|3.539485|4.355023|3.757910|6.776901|6.307054|7.022739|0.228047|5.074127|3.797666|4.653038|3.049142|5.096385|8.647320|6.157797|3.897854|3.342805|2.854211|2.743461|3.017577|3.636710|3.865871|2.672070|8.922084|17.678852|8.899371|5.623731|4.962546|5.650990|4.054738|7.032062|5.929155|0.052321|0.055417|0.057398|0.063802|0.066878|0.080710|0.076155|0.077400|0.085607|0.124241|0.091255|0.071175|0.067299|0.096716|0.135157|0.095922|0.069913|0.078906|0.066030|0.500000| |1.799233|2.016888|16.580533|2.694300|3.393796|2.798266|4.562468|4.399431|4.080158|0.113805|3.428929|2.841001|3.588777|2.435960|3.504931|5.788401|4.877058|3.366034|2.839353|2.575677|2.649984|3.055055|3.550407|4.159404|2.919854|5.624622|8.859314|17.750806|9.012653|5.685245|4.967344|7.011115|13.867464|8.637971|0.046432|0.047914|0.051065|0.053553|0.058050|0.064440|0.060800|0.064853|0.068813|0.104271|0.073856|0.063791|0.066420|0.101247|0.148041|0.112847|0.077090|0.091121|0.071232|0.213415|0.500000| |2.069477|2.390620|18.127581|3.058823|4.166926|3.462125|5.082320|4.605698|4.071542|0.096098|3.738096|3.466159|4.654921|2.979109|3.364122|5.046162|4.965375|3.150230|2.570305|2.283412|2.343483|2.752967|3.325327|4.347966|2.659785|5.620772|4.968343|5.689915|8.995335|17.749897|8.882831|7.028581|8.650727|13.965867|0.054665|0.053023|0.058302|0.063495|0.073135|0.083581|0.071771|0.085813|0.079967|0.121996|0.067405|0.056426|0.058526|0.130549|0.141444|0.113711|0.076959|0.077300|0.064201|0.107735|0.125399|0.500000| 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