Version2.1 2020-11-30T10:12:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 10-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)N2[C@@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)NCCN4CCOCC4)C(F)(F)F C20504104 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)N2[C@@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)NCCN4CCOCC4)C(F)(F)F C01[X(C21H27F3N4O4S1)] 174 C1 553 O=C([C@@H]1C[C@@H](O)[C@@H]([C@H]2[C@@H]1N(C(=S)N2)c1cccc(c1)C(F)(F)F)O)NCCN1CCOCC1 O=C([C@@H]1C[C@@H](O)[C@@H]([C@H]2[C@@H]1N(C(=S)N2)c1cccc(c1)C(F)(F)F)O)NCCN1CCOCC1 O[C@@H]1C[C@H]([C@@H]2[C@@H](NC(=S)N2c3cccc(c3)C(F)(F)F)[C@H]1O)C(=O)NCCN4CCOCC4 InChIKey=KWAQTXASPNWSQY-ZKXLYKBJSA-N InChI=1S/C21H27F3N4O4S/c22-21(23,24)12-2-1-3-13(10-12)28-17-14(11-15(29)18(30)16(17)26-20(28)33)19(31)25-4-5-27-6-8-32-9-7-27/h1-3,10,14-18,29-30H,4-9,11H2,(H,25,31)(H,26,33)/t14-,15-,16-,17-,18+/m1/s1 InChI=1/C21H27F3N4O4S/c22-21(23,24)12-2-1-3-13(10-12)28-17-14(11-15(29)18(30)16(17)26-20(28)33)19(31)25-4-5-27-6-8-32-9-7-27/h1-3,10,14-18,29-30H,4-9,11H2,(H,25,31)(H,26,33)/t14-,15-,16-,17-,18+/m1/s1/f/h25-26H c1cc(cc(c1)N2[C@@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)NCCN4CCOCC4)C(F)(F)F C01[X(C21H27F3N4O4S1)] 174 C01 553 O=C([C@@H]1C[C@@H](O)[C@@H]([C@H]2[C@@H]1N(C(=S)N2)c1cccc(c1)C(F)(F)F)O)NCCN1CCOCC1 O=C([C@@H]1C[C@@H](O)[C@@H]([C@H]2[C@@H]1[N@@]([C]([NH]2)S)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)O)NCCN1CCOCC1 O[C@@H]1C[C@H]([C@@H]2[C@@H](N[C](S)N2[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F)[C@H]1O)C(=O)NCCN4CCOCC4 InChIKey=VFLYGUGHFMNDPP-ZKXLYKBJSA-N InChI=1S/C21H28F3N4O4S/c22-21(23,24)12-2-1-3-13(10-12)28-17-14(11-15(29)18(30)16(17)26-20(28)33)19(31)25-4-5-27-6-8-32-9-7-27/h1-3,10,14-18,26,29-30,33H,4-9,11H2,(H,25,31)/t14-,15-,16-,17-,18+/m1/s1 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0.03555 0.99923 -0.01677 0.00011 0.01678 0.99986 1 0.00540 0.00391 0.00273 0.11247 0.08150 0.05683 14.88 15.87 19.73 24.71 36.95 54.82 80.59 90.05 100.07 112.94 140.05 161.54 186.78 203.25 210.21 221.16 252.57 282.23 305.12 331.64 353.88 375.74 382.95 398.33 424.04 453.88 471.92 487.25 510.42 521.05 529.61 538.45 567.26 602.58 603.38 624.50 636.37 662.94 677.92 703.20 713.37 739.18 759.32 769.58 772.63 815.52 837.04 858.66 915.33 926.17 961.71 984.33 1018.70 1043.67 1071.07 1086.83 1108.36 1122.25 1170.17 1206.93 1231.59 1265.81 1278.09 1290.25 1312.70 1329.03 1362.66 1402.48 1412.00 1444.87 1460.51 1474.82 1486.96 1526.66 1562.02 1572.84 1592.33 1614.98 1616.35 1636.09 1656.21 1659.75 1688.32 1705.11 1709.86 1719.96 1734.90 1742.21 1745.69 1747.41 1764.05 1779.16 1794.26 1827.15 1829.70 1846.82 1855.37 1898.92 1906.34 1907.39 1922.92 1935.29 1941.95 1946.37 1957.21 1981.86 1990.04 1994.06 2001.46 2015.98 2037.76 2039.29 2069.61 2103.57 2107.86 2113.71 2117.81 2135.49 2138.33 2153.12 2167.79 2170.23 2177.60 2202.58 2222.11 2225.96 2252.30 2264.42 2265.83 2281.81 2285.50 2301.38 2327.14 2338.37 2357.86 2369.63 2371.29 2371.43 2375.44 2391.72 2397.62 2407.56 2411.07 2454.86 2585.89 2619.27 2800.83 4471.79 4491.13 4507.74 4561.16 4591.22 4593.48 4604.91 4613.61 4640.92 4658.59 4672.41 4676.24 4682.09 4713.81 4727.43 4734.10 4734.20 4757.80 4777.40 4864.63 4893.84 4904.78 4947.90 5593.90 5607.73 5883.52 5919.96 0.525011 0.553862 0.554806 0.459320 -2023.515647 -2023.486795 -2023.485851 -2023.581338 3.202650D-04 MUNgauss RevisionA2.0 retrievium 30-Nov-2020 DUDE c1cc(cc(c1)N2[C@@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)NCCN4CCOCC4)C(F)(F)F C20504104 RHF 6-31G(d) (6D,10F) C1 488.170512 |X|Y|Z| 81.760304 101.945076 43.279770 71.186542 25 6 7 8 20 4 1 |36.858105| |13.745141|36.858105| |7.978171|13.781016|36.858105| |6.899585|7.925791|13.732572|36.858105| |7.932662|6.839221|7.924642|13.757705|36.858105| |13.780941|7.918712|6.886906|7.952234|13.701709|36.858105| |5.132060|4.529680|5.156777|7.878448|13.409730|7.764945|53.358707| |3.953356|3.714227|4.331243|6.190036|7.514167|5.211653|17.650192|36.858105| |3.847219|3.837193|4.753532|6.955629|7.000061|4.765880|12.345474|17.638456|0.500000| |3.692210|3.396518|3.736847|4.780659|5.736903|4.696578|10.215516|12.202621|0.247332|36.858105| |3.863257|3.661286|4.072881|5.072898|5.666662|4.696459|8.625294|8.918638|0.236339|17.554399|0.500000| |2.842832|2.679037|2.928783|3.560356|3.978227|3.413082|6.784077|7.438293|0.177273|12.356905|0.247853|36.858105| |2.561381|2.396014|2.600112|3.152844|3.561482|3.085517|6.327062|6.405281|0.146652|7.453522|0.153113|12.479215|36.858105| |2.613823|2.388580|2.536541|3.051312|3.568210|3.189843|6.380478|5.836279|0.128405|6.826201|0.139040|8.828662|17.650528|0.500000| |2.599946|2.472681|2.755643|3.432626|3.796162|3.142953|7.032112|7.321879|0.171434|6.312500|0.136030|7.679727|12.581886|0.247888|36.858105| |2.453501|2.391493|2.708343|3.338224|3.511229|2.891015|6.138682|6.444635|0.172704|5.622803|0.131196|7.088084|9.031053|0.175801|17.480318|0.500000| |3.174488|2.994473|3.410946|4.534212|5.229015|4.012767|11.262148|12.403070|0.246245|7.218043|0.152564|6.477314|7.520409|0.187951|12.539795|0.249834|36.858105| |3.035394|2.952318|3.451642|4.590569|4.905592|3.717768|9.520723|8.887567|0.230020|5.446555|0.127526|5.008721|5.558442|0.138280|8.998933|0.228746|17.506197|0.500000| |3.338931|3.015282|3.292400|4.272642|5.360252|4.366182|11.913246|8.322676|0.166826|5.891843|0.126933|5.043906|5.979380|0.179565|7.629160|0.156297|13.180151|0.255354|53.358707| |4.264371|3.697829|3.989446|5.356892|7.660835|6.060593|18.990021|8.155595|0.167648|5.695015|0.129578|4.373079|4.577986|0.136350|5.240505|0.120101|8.285740|0.193041|19.352311|36.858105| |4.246269|3.559262|3.604297|4.387262|5.877511|5.702056|9.499264|4.804136|0.112252|3.920731|0.095576|3.215477|3.372667|0.102193|3.696276|0.088483|4.901915|0.126874|9.708703|11.420337|388.023441| |2.312695|2.192695|2.403818|2.913236|3.209817|2.752583|5.713901|5.078370|0.123167|4.447690|0.101242|5.098804|7.881100|0.199684|13.638509|0.259146|8.124839|0.198510|9.403857|4.667448|25.424054|73.516695| |2.160096|2.050489|2.211853|2.597075|2.832065|2.515234|4.728422|4.446004|0.111230|5.013267|0.116360|7.851712|13.492852|0.257438|8.185759|0.210906|5.131988|0.119606|5.860387|3.457107|19.462101|12.161834|73.516695| |3.900080|3.357670|3.448361|4.184969|5.415332|5.095292|9.052246|7.309130|0.154296|12.440712|0.249305|7.594700|5.996930|0.184677|4.864279|0.115869|5.453862|0.118177|7.486926|5.689154|30.043878|6.876571|7.662389|36.858105| |3.383111|2.904455|2.947453|3.510633|4.473111|4.335118|7.663367|5.897515|0.125674|7.929795|0.164284|6.556931|6.310036|0.227751|4.925348|0.112229|5.238515|0.112636|7.910088|5.628140|31.084159|7.377533|8.097003|15.851370|73.516695| |4.463253|3.728304|3.648610|4.186616|5.329937|5.608097|7.511560|5.468472|0.129012|7.817538|0.216167|5.360368|4.267142|0.126449|3.664675|0.091869|4.107030|0.095714|5.674388|4.610683|26.892999|5.416384|6.001140|14.123148|15.183120|53.358707| |4.168254|3.375483|3.141650|3.426585|4.270059|4.938671|5.820931|4.002548|0.096859|5.000911|0.135691|3.971792|3.455843|0.105680|3.010671|0.075506|3.301944|0.079091|4.795157|3.915986|25.227536|4.688367|5.103332|7.801339|12.330096|17.835214|36.858105| |4.205264|3.463990|3.102187|3.192309|3.749510|4.462067|4.768607|3.288552|0.083873|3.932318|0.114504|3.232951|2.794043|0.082391|2.500923|0.064588|2.725457|0.067554|3.855164|3.154624|20.998608|3.933390|4.280695|5.128386|8.009772|10.652265|12.488661|36.858105| |3.533110|2.947511|2.616105|2.648396|3.051949|3.628472|3.925581|2.690255|0.069002|3.090852|0.087741|2.666016|2.398003|0.071321|2.166706|0.056011|2.329373|0.058490|3.348061|2.710893|18.870714|3.499180|3.763898|3.894554|6.570740|6.957269|7.722262|13.153722|53.358707| |3.048502|2.662619|2.371243|2.346597|2.601110|3.007290|3.321280|2.321909|0.060944|2.643330|0.076568|2.341856|2.100426|0.061368|1.910112|0.050163|2.027370|0.051644|2.857625|2.281082|15.844302|3.096900|3.368110|3.144129|5.269239|5.386483|5.103415|7.888592|17.827174|36.858105| |2.579944|2.276942|2.039977|2.018272|2.222299|2.543542|2.873681|2.005142|0.052647|2.235064|0.063613|2.025177|1.862858|0.054681|1.706318|0.044805|1.796383|0.046091|2.554739|2.021642|14.353391|2.814570|3.029332|2.622196|4.540772|4.249963|3.923509|5.085698|10.650841|12.534281|36.858105| |2.676990|2.331226|2.056526|2.021153|2.235480|2.606900|2.865960|1.958868|0.051323|2.132801|0.060133|1.915210|1.785839|0.052625|1.659821|0.043425|1.767185|0.045587|2.548049|2.040682|14.873211|2.760475|2.890212|2.497247|4.362947|3.988295|3.668926|4.541413|9.198720|7.917636|13.620122|73.516695| |2.969993|2.504286|2.200502|2.193175|2.486683|2.959520|3.206231|2.152256|0.055566|2.333447|0.064747|2.069345|1.947288|0.058147|1.810200|0.046825|1.945268|0.049824|2.858838|2.314860|17.164448|3.018142|3.113532|2.805485|4.979720|4.478382|4.311718|5.073396|10.644456|6.800872|8.210896|24.206003|36.858105| |3.787728|3.061480|2.643296|2.644949|3.073300|3.806069|3.888002|2.567597|0.065761|2.816160|0.078639|2.413316|2.227904|0.066566|2.064351|0.053143|2.256785|0.057252|3.320385|2.747653|20.072057|3.383953|3.488963|3.487471|6.019427|5.893331|6.098888|7.845031|17.814377|7.985841|6.802279|14.073232|12.533141|36.858105| |5.048916|7.600472|12.673929|7.646826|5.052129|4.462976|5.284787|3.554782|0.112283|3.125232|0.095384|2.587421|2.309968|0.061680|2.463779|0.069073|2.938320|0.084802|3.759106|3.167389|20.521691|3.861069|3.588750|2.823048|4.371467|4.008141|2.574481|2.583157|3.034987|2.080052|1.814568|3.233706|1.909926|2.231948|36.858105| |4.620725|6.932028|8.121822|5.309315|4.026012|3.855555|4.333995|2.893161|0.088187|2.612909|0.078622|2.212293|2.005273|0.054128|2.117707|0.059056|2.474283|0.071040|3.243781|2.719629|18.408261|3.387026|3.159851|2.440431|3.853799|3.506609|2.332814|2.390503|2.878153|2.001497|1.766976|3.179635|1.862505|2.147992|14.417691|97.533100| |4.070279|5.368797|8.127262|6.851579|4.601988|3.870001|5.161022|3.542038|0.114315|2.992609|0.089071|2.539257|2.315116|0.061241|2.542005|0.072211|3.044149|0.091204|3.832535|3.165720|20.366259|4.016869|3.619108|2.645456|4.166311|3.624319|2.325993|2.280026|2.710619|1.853237|1.638664|2.921994|1.731668|1.995419|14.392252|20.088669|97.533100| |4.291697|5.875689|8.135665|6.126454|4.385889|3.898695|4.828690|3.454248|0.111406|3.173764|0.100482|2.665632|2.321061|0.061226|2.432861|0.069266|2.819631|0.080367|3.518481|2.877768|18.230097|3.765104|3.641765|2.812997|4.301972|4.033622|2.557315|2.603128|3.029224|2.107651|1.822863|3.197944|1.864660|2.174888|14.349560|20.140627|20.168774|97.533100| |17.729753|8.925613|5.665538|4.966891|5.649010|8.951677|5.663701|3.331688|0.089090|3.221612|0.092844|2.559031|2.331327|0.066807|2.332650|0.061024|2.771594|0.073323|4.023256|3.676138|27.295010|3.747349|3.545241|3.523157|5.588825|5.601051|4.140920|4.386675|5.242978|3.323793|2.829915|5.355947|3.369905|4.356876|4.107271|8.986534|7.631264|8.128846|0.500000| |8.904769|17.752776|8.917064|5.640373|4.937190|5.639702|4.912087|3.085651|0.088884|2.888697|0.086627|2.356041|2.120529|0.058692|2.175593|0.058900|2.566493|0.070708|3.510321|3.069646|21.485386|3.472200|3.284759|2.872530|4.495315|4.357720|2.989346|3.170040|3.781628|2.582536|2.232383|4.086610|2.425348|2.905744|7.016367|17.529391|11.073661|12.666020|0.214884|0.500000| |4.969092|5.650867|8.933252|17.750540|8.921543|5.651368|9.850265|6.581971|0.233600|4.752139|0.138843|3.683551|3.286526|0.085991|3.721755|0.103567|4.964140|0.148163|5.931080|5.105547|28.634867|5.548301|4.840104|3.898571|5.900951|5.078633|3.042393|2.811543|3.216218|2.118547|1.841148|3.257112|1.973854|2.335193|7.121167|10.962856|17.159654|13.601007|0.107820|0.124273|0.500000| |8.923843|5.641956|4.965455|5.663479|8.935828|17.795805|9.689473|4.891804|0.118120|4.630064|0.122889|3.420449|3.164184|0.093863|3.150192|0.078714|3.948519|0.098786|6.195812|6.370058|45.929376|4.982276|4.565691|5.557904|8.810568|8.348120|5.849440|4.932841|5.535021|3.222211|2.740083|5.042703|3.332815|4.388453|3.568155|7.160629|7.187739|7.230682|0.215601|0.124117|0.124405|0.500000| |2.669333|2.500391|2.667133|3.126672|3.482170|3.135425|5.612298|5.448828|0.134604|8.817505|0.210059|17.552529|8.842095|0.209751|5.560350|0.145053|4.802744|0.108585|5.595254|3.701219|20.465774|7.437753|12.637320|7.244648|11.467983|7.474017|4.175617|3.408198|3.826932|2.482966|2.138359|3.538995|2.137091|2.481336|2.373335|4.640964|5.168596|5.554816|0.068026|0.061912|0.087859|0.088600|0.500000| |2.671909|2.594827|2.897465|3.494376|3.693422|3.121016|6.049747|6.647374|0.182464|8.805920|0.222731|17.518914|8.921015|0.174170|7.105689|0.217951|5.886041|0.137359|5.938473|3.837976|20.518262|8.473835|12.796916|5.547243|8.538461|5.983090|3.361263|2.875671|3.263701|2.154186|1.871554|3.147315|1.889153|2.182187|2.635252|5.033397|5.895370|6.223505|0.066540|0.063896|0.103840|0.084589|0.304023|0.500000| |2.934277|2.665764|2.869099|3.574640|4.300128|3.695020|8.342208|5.852789|0.129435|4.603466|0.103421|4.250036|5.290968|0.162952|6.728581|0.140611|8.875578|0.207126|26.057588|9.399863|47.741552|13.167111|7.271413|4.469158|8.788746|4.801731|3.118790|2.545155|3.083941|1.947963|1.768259|3.151405|1.989495|2.267938|2.461655|4.870345|5.693944|5.179852|0.073722|0.064499|0.101497|0.108357|0.099844|0.104235|0.500000| |2.107342|2.004227|2.178668|2.586841|2.818548|2.468219|4.833854|4.264782|0.106171|4.001499|0.093081|4.849686|7.623100|0.190688|9.942863|0.226380|5.998015|0.149755|7.158868|3.849879|21.905573|35.670115|14.362367|3.543199|6.814293|3.858924|2.485550|2.101572|2.564550|1.680151|1.534599|2.662198|1.628402|1.809768|1.990758|3.961788|4.637603|4.413445|0.053871|0.050069|0.076496|0.070014|0.115063|0.127786|0.155210|0.500000| |2.077668|1.958251|2.081685|2.407620|2.641879|2.402818|4.319768|3.904579|0.097459|4.587609|0.108491|6.881321|9.778276|0.238368|6.047056|0.153990|4.296042|0.100952|5.212196|3.173656|18.369981|9.613344|35.757519|4.225368|8.168625|4.579151|2.925153|2.447633|2.953323|1.943584|1.754504|2.956839|1.789725|1.993512|1.897646|3.793284|4.263559|4.342505|0.053844|0.049295|0.069014|0.068916|0.199299|0.168000|0.102046|0.174310|0.500000| |5.040693|4.300781|4.219104|4.766421|5.854513|6.102939|7.524327|5.485631|0.137538|7.465895|0.244860|5.000333|3.872693|0.109724|3.456859|0.089278|3.937415|0.094459|5.241803|4.335621|25.343243|5.073934|5.550252|9.407513|10.921612|26.087532|9.007787|7.541320|6.560702|3.922508|3.043423|5.076430|3.129659|4.119011|3.355872|6.508327|6.651215|7.735248|0.125350|0.101347|0.115427|0.168839|0.138869|0.120715|0.090341|0.073637|0.085191|0.500000| |3.377025|2.838408|2.692982|2.938434|3.553070|3.918283|5.039958|3.616217|0.087646|4.592479|0.121643|3.950028|3.510112|0.109529|2.957959|0.073953|3.115157|0.074362|4.509819|3.515702|22.723517|4.664941|5.294450|7.023690|12.623537|12.487723|17.629088|8.890466|9.570855|4.894200|3.928307|6.350327|4.153077|5.368468|2.270522|4.658225|4.690992|5.111853|0.093496|0.071041|0.074491|0.126014|0.120332|0.091870|0.083191|0.069793|0.086397|0.183241|0.500000| |4.470691|3.470729|3.178986|3.483744|4.498464|5.489771|6.140962|3.957220|0.094335|4.577343|0.119660|3.632737|3.321362|0.103488|2.982746|0.073811|3.352150|0.080571|5.115652|4.334069|29.419037|4.743266|4.879918|6.930172|12.103619|12.429496|17.590795|8.763852|9.440603|4.572751|3.736091|6.574159|4.598169|6.627141|2.566730|5.270356|5.250946|5.594607|0.125685|0.084766|0.084957|0.200412|0.102358|0.085833|0.093150|0.069148|0.077051|0.193175|0.304056|0.500000| |5.278134|4.224719|3.626669|3.621477|4.227351|5.296706|5.056093|3.385776|0.087873|3.893439|0.116310|3.108804|2.677535|0.077740|2.463961|0.064133|2.749392|0.069068|3.869847|3.253049|21.788810|3.861631|4.082055|4.799624|7.269639|9.748395|8.813879|17.387727|12.269414|6.664442|4.513497|7.573914|4.685801|7.280511|2.949198|6.152978|5.710633|6.648927|0.155831|0.106905|0.086141|0.156209|0.088449|0.078225|0.070439|0.056832|0.063875|0.220430|0.173532|0.207364|0.500000| |3.660576|3.178915|2.925429|3.003260|3.405627|3.834738|4.391383|3.166392|0.082219|3.905194|0.117520|3.308302|2.787209|0.080790|2.458784|0.064357|2.621567|0.065150|3.604590|2.872977|18.701289|3.836478|4.335445|4.861247|7.461412|9.788017|8.959332|17.562141|12.567301|7.669599|4.855669|7.241032|4.240949|5.722033|2.501221|5.190275|4.978730|5.816303|0.103362|0.081785|0.074943|0.112623|0.099576|0.082705|0.066195|0.057460|0.069288|0.202893|0.216559|0.173872|0.302384|0.500000| |3.254157|2.874676|2.512309|2.428163|2.647350|3.088520|3.297495|2.289134|0.060878|2.564368|0.075424|2.248376|2.005720|0.057962|1.850191|0.048938|1.982430|0.050971|2.775470|2.236453|15.569507|2.991793|3.212243|2.968530|4.882611|5.084068|4.534603|7.000841|12.241997|17.412071|8.884742|12.506798|5.872223|7.054408|2.211722|4.839652|4.373783|5.057292|0.100164|0.078838|0.060448|0.089718|0.065388|0.058152|0.052389|0.044919|0.051034|0.107162|0.115375|0.114963|0.193079|0.189719|0.500000| |2.802025|2.500842|2.277360|2.272330|2.494646|2.802293|3.229870|2.313726|0.061001|2.689135|0.078633|2.424630|2.148732|0.062380|1.929021|0.050935|2.018634|0.051287|2.804548|2.204083|15.008013|3.110561|3.475720|3.166883|5.274568|5.402006|4.917564|7.244912|12.471154|17.561050|8.906858|10.173585|5.059128|5.731329|2.021283|4.342615|4.071605|4.676247|0.082503|0.067155|0.057659|0.082322|0.072675|0.062142|0.053040|0.047166|0.056069|0.109449|0.137059|0.116627|0.163644|0.235982|0.300506|0.500000| |2.356565|2.125221|1.912474|1.874926|2.029963|2.293297|2.617468|1.840899|0.048840|2.039589|0.058485|1.866371|1.715473|0.049899|1.579336|0.041796|1.654950|0.042772|2.331881|1.835146|12.991787|2.609398|2.815508|2.336773|4.024393|3.734430|3.294263|4.181724|7.682016|8.846125|17.605537|16.909622|5.892090|5.058531|1.726769|3.811783|3.510493|3.928821|0.071430|0.058599|0.047804|0.067412|0.054705|0.048442|0.044943|0.039638|0.045239|0.075499|0.091423|0.086754|0.107188|0.115782|0.217320|0.210866|0.500000| |2.382172|2.105607|1.915902|1.922751|2.128255|2.401569|2.805727|1.975652|0.051536|2.219038|0.062440|2.041659|1.894275|0.056007|1.718283|0.044955|1.789218|0.045692|2.551839|1.995262|14.126330|2.848484|3.100143|2.626024|4.638560|4.178709|3.890536|4.717274|9.540991|8.882676|17.502976|16.551556|7.298706|5.912559|1.707723|3.717353|3.505208|3.860540|0.071430|0.056835|0.049125|0.072482|0.060422|0.052114|0.049328|0.043363|0.050289|0.081260|0.113699|0.102680|0.111811|0.127001|0.173994|0.217683|0.300184|0.500000| |2.931087|2.472031|2.156515|2.134313|2.409226|2.881941|3.088282|2.048201|0.053041|2.172745|0.060036|1.927127|1.833073|0.054645|1.728184|0.044730|1.868662|0.048255|2.766549|2.254436|17.133370|2.905261|2.934691|2.570128|4.581498|4.010034|3.704932|4.171423|7.680776|5.059876|5.892929|16.909505|17.609267|8.849729|1.875698|4.156296|3.838959|4.075369|0.093818|0.067035|0.053318|0.089980|0.054663|0.049134|0.053846|0.043427|0.046610|0.078511|0.097885|0.112920|0.112478|0.098054|0.131743|0.110702|0.132280|0.147819|0.500000| |2.694741|2.290251|2.053343|2.079450|2.368781|2.760849|3.128534|2.122560|0.054388|2.319250|0.063543|2.088499|1.987144|0.059924|1.829466|0.047088|1.943403|0.049499|2.870790|2.290871|16.937806|3.070359|3.194157|2.818540|5.132875|4.404081|4.285578|4.703974|9.526790|5.906133|7.293780|16.547182|17.506496|8.879736|1.790104|3.899361|3.691874|3.941717|0.082720|0.061074|0.052519|0.087069|0.060365|0.052616|0.055898|0.046245|0.051404|0.083449|0.121097|0.127083|0.115271|0.111829|0.134575|0.132404|0.147779|0.217965|0.300256|0.500000| |4.029437|3.158173|2.745840|2.808866|3.369138|4.250979|4.324141|2.789324|0.070132|3.026617|0.082511|2.563268|2.401074|0.072828|2.231164|0.056697|2.466558|0.062075|3.720944|3.124167|23.330938|3.672518|3.711645|3.857154|6.826564|6.377852|6.802393|7.155417|12.409080|5.722646|5.058149|10.185021|8.929943|17.591156|2.281531|4.894149|4.631031|4.934908|0.127282|0.081433|0.068612|0.144580|0.072438|0.063579|0.070622|0.054206|0.058763|0.119332|0.162744|0.239721|0.184796|0.143279|0.143024|0.127636|0.110676|0.132412|0.211807|0.217781|0.500000| 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