Version2.1 2020-12-14T23:19:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](c1[nH]c(=O)c2ccccc2n1)N(CC[NH+](C)C)C(=O)Nc3ccccc3C(F)(F)F C35035856 RHF 6-31G(d) (6D,7F) CC[C@@H](c1[nH]c(=O)c2ccccc2n1)N(CC[NH+](C)C)C(=O)Nc3ccccc3C(F)(F)F C01[X(C23H27F3N5O2)] 174 C1 549 CC[C@H](N(C(=O)Nc1ccccc1C(F)(F)F)CC[NH+](C)C)c1nc2ccccc2c(=O)[nH]1 CC[C@H](N(C(=O)Nc1ccccc1C(F)(F)F)CC[NH+](C)C)c1nc2ccccc2c(=O)[nH]1 CC[C@H](N(CC[NH+](C)C)C(=O)Nc1ccccc1C(F)(F)F)C2=Nc3ccccc3C(=O)N2 InChIKey=PPHDCNQOQVNUJZ-IBGZPJMESA-O InChI=1S/C23H26F3N5O2/c1-4-19(20-27-17-11-7-5-9-15(17)21(32)29-20)31(14-13-30(2)3)22(33)28-18-12-8-6-10-16(18)23(24,25)26/h5-12,19H,4,13-14H2,1-3H3,(H,28,33)(H,27,29,32)/p+1/t19-/m0/s1 InChI=1/C23H26F3N5O2/c1-4-19(20-27-17-11-7-5-9-15(17)21(32)29-20)31(14-13-30(2)3)22(33)28-18-12-8-6-10-16(18)23(24,25)26/h5-12,19H,4,13-14H2,1-3H3,(H,28,33)(H,27,29,32)/p+1/t19-/m0/s1/fC23H27F3N5O2/h28-30H/q+1 CC[C@@H](c1[nH]c(=O)c2ccccc2n1)N(CC[NH+](C)C)C(=O)Nc3ccccc3C(F)(F)F C01[X(C23H27F3N5O2)] 174 C01 549 CC[C@H](N(C(=O)Nc1ccccc1C(F)(F)F)CC[NH+](C)C)c1nc2ccccc2c(=O)[nH]1 CC[C@H](N(C(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CC[NH](C)C)C1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1 CC[C@H](N(CC[NH](C)C)C(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C2=N[C]3[CH][CH][CH][CH][C]3C(=O)N2 InChIKey=VFYZSIPRQHCFRQ-IBGZPJMESA-N InChI=1S/C23H27F3N5O2/c1-4-19(20-27-17-11-7-5-9-15(17)21(32)29-20)31(14-13-30(2)3)22(33)28-18-12-8-6-10-16(18)23(24,25)26/h5-12,19,30H,4,13-14H2,1-3H3,(H,28,33)(H,27,29,32)/t19-/m0/s1 InChI=1/C23H27F3N5O2/c1-4-19(20-27-17-11-7-5-9-15(17)21(32)29-20)31(14-13-30(2)3)22(33)28-18-12-8-6-10-16(18)23(24,25)26/h5-12,19,30H,4,13-14H2,1-3H3,(H,28,33)(H,27,29,32)/t19-/m0/s1/f/h28-29H 3595.1170416300 -1606.8527553 1-A 16364.2740 121 428 549 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-0.00662 -0.02127 0.99975 1 0.00885 0.00356 0.00333 0.18434 0.07423 0.06934 17.23 23.21 28.84 59.41 77.14 95.95 99.21 107.54 123.88 128.86 140.73 150.83 176.96 207.46 210.22 226.46 247.68 256.51 271.52 301.28 325.80 334.68 357.16 379.33 393.59 405.31 423.72 469.61 479.78 491.07 516.61 552.42 556.32 582.78 629.81 645.12 682.54 692.01 705.12 711.56 742.65 752.45 765.38 798.30 832.94 838.90 861.94 898.02 916.50 936.82 948.65 970.92 986.35 1025.57 1065.31 1095.67 1145.47 1157.20 1181.14 1185.25 1221.31 1227.70 1239.81 1256.47 1263.26 1273.42 1287.41 1288.52 1356.17 1394.33 1419.87 1434.46 1452.48 1478.59 1481.22 1565.64 1576.38 1587.71 1594.27 1603.91 1613.07 1629.34 1630.84 1637.76 1643.21 1647.15 1661.55 1678.66 1705.13 1721.82 1747.34 1761.79 1767.03 1769.50 1790.83 1792.89 1808.87 1845.62 1864.17 1878.38 1913.46 1938.85 1953.57 1964.22 1973.19 1984.09 1987.14 2002.09 2018.83 2066.72 2079.13 2082.50 2087.77 2104.78 2116.04 2129.29 2172.11 2202.89 2257.40 2262.14 2268.50 2285.99 2291.21 2297.30 2327.98 2330.26 2339.18 2341.85 2353.19 2356.14 2359.62 2362.30 2366.68 2372.04 2379.53 2388.67 2392.61 2402.51 2423.54 2457.20 2548.08 2571.12 2605.81 2609.37 2681.13 2815.56 2869.59 4619.91 4630.99 4667.29 4684.00 4698.10 4706.08 4723.41 4731.36 4736.30 4770.52 4834.20 4840.35 4841.52 4850.20 4858.18 4863.90 4870.86 4874.61 4877.81 4886.79 4893.83 4910.08 4920.63 4966.05 5309.51 5529.60 5607.87 0.528518 0.557411 0.558355 0.465953 -1606.324237 -1606.295345 -1606.294401 -1606.386802 3.099145D-04 MUNgauss RevisionA2.0 retrievium 14-Dec-2020 DUDE CC[C@@H](c1[nH]c(=O)c2ccccc2n1)N(CC[NH+](C)C)C(=O)Nc3ccccc3C(F)(F)F C35035856 RHF 6-31G(d) (6D,10F) C1 462.211685 |X|Y|Z| 57.874173 48.747481 103.142533 66.266127 20 6 7 16 4 |36.858105| |12.462090|36.858105| |7.446270|12.365830|36.858105| |7.108211|8.949196|17.654556|0.500000| |4.889084|7.493419|12.493755|0.250662|36.858105| |4.354014|6.176875|7.814352|0.203905|13.965933|53.358707| |4.724657|6.405468|7.403977|0.218888|9.242234|25.974526|0.500000| |3.332986|4.359321|5.056780|0.134178|7.822414|18.667226|0.261653|36.858105| |3.001205|3.724565|4.074146|0.112923|5.434360|11.550859|0.218810|15.965109|73.516695| |2.944028|3.797812|4.474459|0.113586|6.962775|10.904412|0.161489|12.992468|14.230292|36.858105| |2.431395|2.991689|3.370041|0.087757|4.612225|7.054581|0.118079|7.674196|11.703089|13.651418|36.858105| |2.188895|2.642108|2.961667|0.076505|3.866330|5.432004|0.093403|5.093167|7.942395|7.947702|13.861294|36.858105| |2.266832|2.747539|3.132623|0.079152|4.067743|5.266161|0.089677|4.509675|6.727660|6.906938|7.955322|13.638222|36.858105| |2.655113|3.316424|3.935575|0.096072|5.372013|6.363802|0.104340|5.092191|7.093587|7.928327|6.846893|7.895889|13.843007|36.858105| |3.140303|4.127247|5.127985|0.122637|8.342947|9.678841|0.143939|7.730473|9.435327|13.664401|7.856334|6.822859|7.935471|13.648424|36.858105| 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|3.261619|3.424538|3.688258|0.090070|3.296055|3.634989|0.069410|2.357099|3.668750|2.474802|2.163287|2.163648|2.477603|2.972085|2.976864|4.878071|6.717861|7.023184|9.356855|25.681552|0.500000| |3.263105|3.572824|3.568424|0.084274|3.323239|3.706728|0.070162|2.436810|3.789015|2.584447|2.269984|2.280398|2.617258|3.126963|3.105848|4.978635|5.855031|6.330107|7.599982|17.383926|0.258843|36.858105| |3.275979|3.209301|3.165626|0.078977|2.755158|3.167581|0.062148|2.056922|3.274879|2.099823|1.858766|1.837840|2.041857|2.369532|2.419409|3.871118|5.304325|4.938617|7.704678|17.346674|0.260720|7.747873|36.858105| |4.950633|5.279144|7.861540|0.221472|5.670711|5.868441|0.114931|3.409940|5.173494|3.302285|2.692202|2.508558|2.736645|3.369755|3.876897|7.128083|18.719906|7.669159|6.029941|5.971369|0.126145|3.602102|3.581055|36.858105| |4.942155|4.938911|6.976117|0.241590|5.095950|5.760616|0.118649|3.340777|5.205020|3.109429|2.562784|2.351849|2.496147|2.980712|3.464274|6.032252|11.476273|5.335839|4.597047|4.786975|0.099613|2.972439|3.041975|15.937810|73.516695| |3.798849|3.989487|5.254087|0.141565|4.397693|4.713529|0.090836|2.914401|4.474467|2.949705|2.484146|2.390806|2.666928|3.257439|3.517339|6.108681|11.173068|6.944316|5.930364|6.514617|0.149806|3.786689|3.864307|13.836890|14.932037|53.358707| |3.113930|3.148276|3.905429|0.110774|3.421218|3.909812|0.076754|2.500080|3.940743|2.523409|2.191106|2.127441|2.342868|2.755179|2.904455|4.719480|7.052678|4.592194|4.314331|5.182723|0.120073|3.089823|3.325634|7.684020|11.882574|18.201430|36.858105| |2.872966|2.892871|3.590875|0.106990|3.226714|3.836191|0.076374|2.480620|3.967527|2.467006|2.161075|2.079779|2.245627|2.588024|2.755823|4.349594|5.920736|3.696449|3.408726|4.102715|0.091832|2.558691|2.698012|6.273982|11.674247|10.520686|13.774994|36.858105| |2.415280|2.400227|2.851347|0.084355|2.620548|3.208846|0.064338|2.127922|3.467383|2.122965|1.904854|1.851101|1.983504|2.228828|2.328213|3.552976|4.510585|2.949491|2.813559|3.518279|0.078596|2.228060|2.390168|4.330118|8.095306|6.965011|7.943080|13.731161|36.858105| |2.211306|2.183498|2.524376|0.072855|2.325667|2.841043|0.056754|1.900782|3.105071|1.916702|1.737847|1.709929|1.845045|2.059747|2.111800|3.198732|4.028962|2.757997|2.722044|3.527220|0.079872|2.220215|2.449508|3.696836|6.587892|6.160927|6.837998|7.910947|13.790005|36.858105| |2.314022|2.285920|2.625289|0.073969|2.394557|2.869441|0.056882|1.908943|3.091221|1.942505|1.753208|1.736180|1.898087|2.141288|2.176327|3.336972|4.334211|3.075089|3.120587|4.145191|0.096462|2.541169|2.890098|3.929276|6.619679|7.014284|7.888228|6.865971|7.973824|13.762217|36.858105| |2.709793|2.700143|3.168037|0.087849|2.828404|3.289374|0.064662|2.149159|3.426872|2.192903|1.944294|1.917943|2.120713|2.450065|2.509956|3.966016|5.540991|3.956013|4.011239|5.222892|0.125147|3.072342|3.501304|5.215601|8.200707|10.719522|13.616900|7.935588|6.902969|7.937444|13.750501|36.858105| |2.724869|2.715624|3.080749|0.082404|2.744088|3.158844|0.061736|2.068008|3.288074|2.129986|1.892928|1.883518|2.104735|2.440581|2.465052|3.907502|5.470483|4.281132|4.703405|6.681138|0.171425|3.713928|4.549635|4.673563|7.018997|9.141854|7.556367|5.036911|4.473826|5.062687|7.668049|12.704433|36.858105| |2.326109|2.305920|2.547272|0.068455|2.319017|2.730894|0.053577|1.819695|2.927064|1.880213|1.700427|1.706967|1.899204|2.156249|2.145600|3.306668|4.301219|3.384795|3.739215|5.593283|0.138904|3.281858|4.089795|3.537909|5.556250|6.276289|5.232654|4.010794|3.875736|4.674994|7.079569|8.106451|14.531208|97.533100| |2.756892|2.857573|3.277529|0.084805|3.000401|3.380019|0.064792|2.224268|3.489340|2.343612|2.075523|2.090660|2.389882|2.820616|2.787842|4.440699|5.934171|5.050841|5.300435|8.123564|0.236345|4.551460|4.939833|4.748218|6.780841|9.354831|6.430864|4.447634|3.827292|4.083478|5.465820|8.006771|14.097157|20.157962|97.533100| |3.087340|2.972306|3.267292|0.086947|2.795235|3.212397|0.063492|2.071220|3.301086|2.098324|1.850874|1.820610|2.014273|2.340136|2.410109|3.882257|5.860122|4.619283|5.721229|7.902554|0.190739|4.045066|5.792652|4.864139|7.320775|8.644146|6.306469|4.438859|3.880210|4.185721|5.640695|8.065822|14.261174|20.182234|20.187826|97.533100| |17.569573|8.816915|5.450890|0.143340|4.064522|5.133496|0.113462|3.016980|4.936893|2.681416|2.261247|2.046385|2.104989|2.423398|2.816221|4.633227|6.362655|4.203169|4.350819|4.550239|0.082561|3.096157|3.124670|3.891979|6.872809|4.318331|2.676754|2.481456|2.136990|1.985341|2.079757|2.395665|2.443688|4.794024|5.566512|6.233957|0.500000| |17.570056|8.786993|6.743692|0.210730|4.595132|5.884251|0.136835|3.310671|5.413397|2.853633|2.371304|2.116731|2.163441|2.502408|2.969742|4.964394|7.378488|4.244876|4.117276|4.243730|0.080223|2.803933|2.860567|4.823019|9.350258|4.967974|3.088756|2.947393|2.485720|2.241263|2.299749|2.653186|2.592212|5.002477|5.794062|6.515883|0.301889|0.500000| |17.566418|8.729092|6.738897|0.176618|4.437545|5.165933|0.110266|2.984909|4.752964|2.729035|2.277381|2.088890|2.197553|2.585578|2.983870|5.135466|9.162601|5.635279|6.185354|5.751858|0.104393|3.595845|3.860730|5.584542|9.566126|5.887537|3.496732|3.127627|2.609546|2.412012|2.567667|3.061527|3.126353|5.914047|7.018152|8.267116|0.301510|0.303150|0.500000| |8.896666|17.567824|8.872081|0.210292|7.171180|9.612821|0.220299|4.923106|7.652438|4.024075|3.165731|2.722417|2.750491|3.244670|4.111568|6.995052|7.597067|4.722299|4.038721|4.290093|0.080467|3.073686|2.737414|4.275597|7.434535|4.563076|2.748051|2.595285|2.192077|1.990582|2.055894|2.377687|2.368041|4.606579|5.590183|5.732209|0.213624|0.213004|0.172974|0.500000| |8.795071|17.527279|8.773789|0.174454|6.645306|7.237495|0.143206|4.042375|6.110147|3.724100|2.972369|2.679300|2.835297|3.448038|4.175147|7.530248|9.411459|6.835072|5.838387|5.818137|0.103995|4.216012|3.544131|4.702378|7.432089|5.173738|2.988710|2.687939|2.255134|2.089062|2.220098|2.630453|2.725981|5.242255|6.601983|6.738789|0.213598|0.172563|0.206362|0.306681|0.500000| |2.294397|2.770658|3.046801|0.081175|3.996553|6.433504|0.113377|7.133060|12.991379|8.942216|17.747387|8.901371|5.636542|4.941137|5.626911|5.672763|3.634478|2.551864|2.130562|2.665436|0.054141|2.039594|1.707586|2.441401|4.213845|3.052412|2.006458|2.001428|1.782530|1.625684|1.628180|1.787770|1.733988|3.527215|4.222037|3.833239|0.059833|0.062902|0.059259|0.082944|0.075600|0.500000| |1.955270|2.310467|2.542093|0.066523|3.184438|4.513945|0.080258|4.132842|6.847940|5.645001|8.945887|17.737590|8.874642|5.633941|4.927542|4.928672|3.244120|2.391997|2.018545|2.624981|0.054107|2.051507|1.677336|2.204019|3.708850|2.885684|1.918704|1.887085|1.703888|1.584009|1.602658|1.749876|1.719630|3.545403|4.263923|3.735862|0.051251|0.052774|0.051973|0.066272|0.065053|0.213609|0.500000| |2.054370|2.436036|2.736211|0.069606|3.383583|4.344668|0.076114|3.594768|5.558147|4.969712|5.660811|8.895110|17.718818|8.970950|5.647161|5.731974|3.692241|2.861349|2.370984|3.170976|0.066546|2.531684|1.974649|2.490325|4.034726|3.381458|2.217322|2.117878|1.896083|1.785820|1.844636|2.043818|2.044352|4.203461|5.247949|4.366773|0.053369|0.054424|0.055902|0.067162|0.070279|0.123986|0.214713|0.500000| |2.649874|3.260537|3.872830|0.093471|4.931239|5.544126|0.093605|4.145526|5.944721|5.649315|4.939869|5.616988|8.906840|17.735290|8.929900|9.966553|5.499501|4.498234|3.399770|4.470843|0.094907|3.576906|2.614113|3.537373|5.402393|4.836564|2.971386|2.718478|2.333724|2.182875|2.307976|2.673978|2.710821|5.367518|7.269500|5.780447|0.067053|0.068646|0.073205|0.086002|0.095779|0.107349|0.123779|0.214992|0.500000| |3.939107|4.688015|5.865554|0.131299|5.439883|5.330033|0.096764|3.324293|4.911230|3.573741|2.940299|2.887465|3.396255|4.475279|4.697675|8.838765|12.305722|17.580791|8.759775|9.901964|0.218401|6.389083|4.694561|6.898623|8.598891|10.138086|4.921397|3.864413|3.085493|2.913125|3.294203|4.300834|4.714500|8.303452|13.702427|10.642222|0.094309|0.096718|0.119897|0.107235|0.140660|0.071268|0.069457|0.087230|0.146786|0.500000| |5.026024|6.829649|7.560159|0.148991|6.796456|6.383630|0.115048|3.812320|5.551461|3.962169|3.158374|2.997781|3.416140|4.481698|5.107089|10.209559|12.643744|17.721847|8.800263|8.683114|0.157995|6.450250|4.414463|5.722130|7.859674|6.910590|3.684621|3.120483|2.561460|2.399814|2.629103|3.245965|3.485275|6.493576|9.159901|8.358482|0.120650|0.115100|0.145684|0.147752|0.239370|0.076881|0.071554|0.085438|0.136222|0.309632|0.500000| |5.797492|5.778580|5.220870|0.120480|4.071925|4.458022|0.087758|2.728198|4.247654|2.697248|2.282981|2.179629|2.392867|2.873336|3.133984|5.407887|8.891078|8.739223|17.624432|12.398811|0.182282|6.912087|7.148459|5.004718|7.312448|6.280973|3.569852|2.960885|2.495524|2.408859|2.703078|3.333197|3.794043|7.123211|9.233701|10.342661|0.146199|0.125126|0.203268|0.122877|0.191404|0.057961|0.054097|0.062016|0.085720|0.174369|0.221107|0.500000| |4.906410|4.714543|5.022247|0.123905|3.871581|4.217859|0.083172|2.590339|4.039436|2.575797|2.190354|2.105355|2.325237|2.793466|3.011106|5.202370|10.106793|8.790804|17.693871|12.479926|0.228862|5.613924|7.269061|6.807745|9.259969|9.452348|5.090164|3.878597|3.167288|3.075430|3.582480|4.747426|5.597143|9.563219|12.983155|17.041092|0.116710|0.117212|0.178643|0.103263|0.135900|0.055568|0.052375|0.060649|0.084409|0.196582|0.174736|0.301412|0.500000| |3.247724|3.733218|3.868005|0.089560|3.764035|4.103202|0.075952|2.712856|4.147446|2.952990|2.569944|2.605318|3.066849|3.776102|3.677412|5.929631|6.332998|7.170665|6.917894|12.254366|0.223282|17.674297|5.616436|3.795534|5.487812|5.411554|3.177349|2.645906|2.280077|2.243551|2.541191|3.082331|3.610080|7.082034|10.252645|8.459079|0.084276|0.078076|0.096992|0.089796|0.122769|0.063101|0.064274|0.082079|0.124093|0.218891|0.216934|0.168148|0.143056|0.500000| |3.466702|3.775194|3.553536|0.083587|3.276663|3.715164|0.071007|2.434201|3.811787|2.540091|2.230784|2.214885|2.495070|2.944173|2.987760|4.764674|5.549796|5.699403|6.966041|12.341619|0.180993|17.640604|6.997394|3.348766|5.032876|4.582825|2.774598|2.350204|2.056551|2.034715|2.291511|2.724001|3.196102|6.422829|8.355614|7.988359|0.093969|0.081119|0.104931|0.090566|0.128401|0.056142|0.055509|0.066529|0.090769|0.146521|0.173291|0.208057|0.143273|0.299180|0.500000| |2.768649|2.971514|2.983233|0.072360|2.831182|3.241021|0.061654|2.173982|3.421994|2.319497|2.081406|2.120224|2.433450|2.833911|2.746389|4.244658|4.790843|4.772418|5.562846|12.320308|0.221734|17.649931|7.227171|3.090762|4.636148|4.525300|2.829723|2.364041|2.100859|2.127630|2.448490|2.899836|3.559864|7.388981|9.814640|8.531455|0.073838|0.067537|0.084088|0.072770|0.094708|0.052233|0.053641|0.066641|0.090203|0.139578|0.132723|0.142563|0.126808|0.300190|0.299332|0.500000| |3.298609|3.127377|3.134217|0.080053|2.676388|3.094748|0.061301|1.999143|3.197975|2.020419|1.787594|1.758071|1.939002|2.241800|2.308462|3.702102|5.323095|4.653278|7.153470|12.309486|0.225195|5.628463|17.685220|3.778075|5.766623|5.651921|3.671442|2.935976|2.609653|2.704206|3.245334|3.965769|5.302186|10.611576|11.870841|17.146730|0.086290|0.081483|0.110566|0.073964|0.092733|0.045831|0.044651|0.051971|0.068150|0.122595|0.111361|0.178480|0.224785|0.126077|0.143000|0.146435|0.500000| |2.773091|2.756849|2.744819|0.069094|2.467136|2.874191|0.056189|1.900235|3.041453|1.961410|1.760967|1.761978|1.965180|2.251688|2.252810|3.517927|4.491927|4.108920|5.602605|12.304339|0.224552|7.165075|17.647185|3.086435|4.726982|4.613962|3.015231|2.478377|2.238840|2.329302|2.758004|3.256992|4.276337|9.198967|10.637890|11.432827|0.074172|0.068483|0.088090|0.066848|0.084165|0.044976|0.044982|0.053451|0.069417|0.113966|0.104874|0.144610|0.147479|0.146114|0.173390|0.222624|0.299535|0.500000| |3.460568|3.326541|3.130653|0.077898|2.707496|3.151113|0.062331|2.042243|3.270378|2.062380|1.826286|1.792883|1.970642|2.271947|2.345711|3.738426|5.034472|4.576583|6.988728|12.322204|0.181593|7.051185|17.647969|3.313371|5.115456|4.637069|2.934977|2.450961|2.178960|2.206227|2.538848|3.009124|3.690277|7.543370|8.809477|10.316515|0.094482|0.082473|0.112941|0.079047|0.103897|0.046870|0.045537|0.052706|0.068595|0.115580|0.119396|0.214471|0.175966|0.142958|0.210173|0.177341|0.298653|0.299184|0.500000| |3.498970|3.829139|4.996043|0.127691|4.486889|4.713533|0.088462|2.971923|4.507984|3.113915|2.625934|2.572362|2.946711|3.677680|3.850712|6.694577|10.444072|7.739988|6.090162|7.139313|0.172677|4.242456|3.999630|9.434244|11.026721|26.109044|9.362398|6.122839|4.438251|4.087391|4.738122|6.994925|6.696723|10.525706|18.497010|13.338346|0.082792|0.091489|0.108374|0.090212|0.105044|0.064893|0.062969|0.076665|0.115662|0.277547|0.155598|0.127981|0.180038|0.128398|0.101222|0.103220|0.115022|0.099223|0.096381|0.500000| 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