Version2.4 2021-05-26T03:20:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)[N-]S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)N4CCCC4=O)Cl C25689811 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)[N-]S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)N4CCCC4=O)Cl C01[X(C23H19Cl1N3O4S1)] 147 C1 526 O=C1CCCN1c1ccc(cc1)NC(=O)c1cccc(c1)S(=O)(=O)[N-]c1ccccc1Cl O=C1CCCN1c1ccc(cc1)NC(=O)c1cccc(c1)S(=O)(=O)[N-]c1ccccc1Cl Clc1ccccc1[N-][S](=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)N4CCCC4=O InChIKey=JDIVAFONWFSNFT-UHFFFAOYSA-N InChI=1S/C23H19ClN3O4S/c24-20-7-1-2-8-21(20)26-32(30,31)19-6-3-5-16(15-19)23(29)25-17-10-12-18(13-11-17)27-14-4-9-22(27)28/h1-3,5-8,10-13,15H,4,9,14H2,(H,25,29)/q-1 InChI=1/C23H19ClN3O4S/c24-20-7-1-2-8-21(20)26-32(30,31)19-6-3-5-16(15-19)23(29)25-17-10-12-18(13-11-17)27-14-4-9-22(27)28/h1-3,5-8,10-13,15H,4,9,14H2,(H,25,29)/q-1/f/h25H c1ccc(c(c1)[N-]S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)N4CCCC4=O)Cl C01[X(C23H19Cl1N3O4S1)] 147 C01 526 O=C1CCCN1c1ccc(cc1)NC(=O)c1cccc(c1)S(=O)(=O)[N-]c1ccccc1Cl O=C1CCCN1[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]1[CH][CH][CH][C]([CH]1)[S@@]([N][C]1[CH][CH][CH][CH][C]1Cl)([O])=O [O][S](=O)([N][C]1[CH][CH][CH][CH][C]1Cl)[C]2[CH][CH][CH][C]([CH]2)C(=O)N[C]3[CH][CH][C]([CH][CH]3)N4CCCC4=O InChIKey=YKNNJDUPYFDIMN-UHFFFAOYSA-N InChI=1S/C23H19ClN3O4S/c24-20-7-1-2-8-21(20)26-32(30,31)19-6-3-5-16(15-19)23(29)25-17-10-12-18(13-11-17)27-14-4-9-22(27)28/h1-3,5-8,10-13,15H,4,9,14H2,(H,25,29) InChI=1/C23H19ClN3O4S/c24-20-7-1-2-8-21(20)26-32(30,31)19-6-3-5-16(15-19)23(29)25-17-10-12-18(13-11-17)27-14-4-9-22(27)28/h1-3,5-8,10-13,15H,4,9,14H2,(H,25,29)/f/h25H 3186.0025662088 -2201.8314235 1-A 32606.7515 122 404 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.69371 -92.04116 -20.47890 -20.45562 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3.2245 1.6810 3.5833 1.7979 4.0018 1.8824 3.8485 3.8181 9.0132 9.6328 9.6105 7.9028 9.9141 10.6879 20.8342 27.5218 6.4577 6.5553 6.5587 6.9249 7.0079 7.0514 7.1240 7.2084 7.1948 7.2534 7.3375 7.3733 7.3697 7.4823 7.5518 7.5816 7.6473 7.7489 9.6323 0.1522 0.9747 3.7669 0.4541 6.5897 0.2627 0.6677 4.1223 1.7577 3.1013 0.7308 5.3696 2.2904 0.6058 0.9994 2.7830 0.5245 3.2728 3.1186 0.4494 4.2575 0.1889 3.3318 5.8572 24.0897 14.8331 14.7673 5.1325 8.1581 0.7131 3.1406 11.9109 2.2852 3.5299 3.1033 12.7216 8.0963 56.9259 27.8669 89.7275 6.0169 2.2002 6.9469 45.0772 5.7362 1.5789 117.1824 25.7936 41.2486 69.2138 66.2990 31.7626 2.7100 1.0245 59.3090 39.4737 13.5084 52.6408 4.9215 1.3118 10.6643 18.5350 9.0410 66.5719 6.6658 9.7729 3.3875 8.8720 2.9602 23.0725 346.6696 13.5572 2.3462 0.2545 33.8976 2.5637 5.3495 1.0452 0.7778 48.0710 8.7518 194.0722 13.0255 11.4339 63.8361 89.2516 169.5928 20.6738 178.4662 43.3420 43.8678 7.5505 8.0253 13.6259 11.1644 27.4471 40.9779 291.0711 50.1498 46.3495 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12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4763.1710 57599.0181 58715.3506 1.00000 -0.00044 -0.00037 0.00041 0.99789 -0.06490 0.00040 0.06490 0.99789 1 0.01818 0.00150 0.00148 0.37889 0.03133 0.03074 8.99 16.87 22.88 31.87 54.11 62.61 73.68 81.10 86.29 130.79 165.70 187.75 214.01 218.83 222.77 250.05 284.25 296.41 316.84 335.75 372.95 394.03 435.57 472.85 512.60 538.39 586.30 611.84 621.21 643.36 660.69 663.58 670.14 704.83 733.81 784.20 823.55 844.44 851.21 852.16 870.52 877.26 892.78 932.98 985.74 1005.69 1011.01 1033.97 1056.17 1094.84 1098.85 1125.41 1152.03 1155.84 1187.83 1196.93 1221.13 1227.89 1303.41 1329.64 1339.38 1348.28 1361.42 1372.85 1432.67 1439.19 1447.16 1479.77 1501.86 1519.23 1527.08 1551.40 1553.44 1559.58 1568.20 1581.06 1590.91 1604.76 1605.79 1617.52 1668.66 1716.91 1726.52 1732.34 1743.10 1745.46 1749.11 1775.99 1797.78 1811.15 1818.37 1844.66 1868.98 1882.24 1899.96 1913.54 1936.30 1942.83 1976.98 1981.93 1994.92 2020.82 2024.12 2076.10 2081.62 2104.78 2109.24 2122.43 2146.15 2247.73 2270.85 2294.83 2298.48 2326.60 2368.81 2372.57 2378.63 2424.82 2438.87 2462.44 2504.10 2561.72 2566.20 2578.30 2590.89 2626.27 2810.54 2838.05 4602.60 4637.31 4650.15 4713.60 4726.11 4747.82 4798.60 4817.26 4819.71 4830.72 4852.55 4860.85 4871.84 4903.60 4923.94 4938.34 4956.64 4989.53 5603.61 0.414883 0.440926 0.441870 0.351456 -2201.416541 -2201.390498 -2201.389554 -2201.479967 3.032467D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1ccc(c(c1)[N-]S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)N4CCCC4=O)Cl C25689811 RHF 6-31G(d) (6D,10F) C1 468.078481 |X|Y|Z| 172.454407 33.919080 41.417827 62.340252 27 6 7 16 23 3 1 |36.858105| |13.730652|36.858105| |8.020141|13.775415|36.858105| |6.957750|7.936860|13.798677|36.858105| |7.801312|6.679690|7.771118|13.526978|36.858105| |13.826211|7.899364|6.911759|8.016778|13.487533|36.858105| |5.121870|4.525121|5.194768|7.995501|14.004650|7.695529|53.358707| |4.309895|3.617042|3.799835|4.953628|7.429123|6.259820|16.553772|388.023441| |4.102258|3.410080|3.468465|4.267610|5.942103|5.642104|10.237832|93.349441|73.516695| |4.172184|3.411290|3.428836|4.190951|5.928541|5.822997|10.165020|93.345652|13.904318|73.516695| |3.140531|2.828133|3.065908|3.898334|4.896121|4.048096|10.136115|75.877202|13.046624|13.079265|36.858105| |2.878835|2.692498|3.003278|3.826233|4.450681|3.572854|8.738053|49.143724|10.396143|8.760645|13.715949|36.858105| |2.388626|2.272387|2.516803|3.074212|3.399096|2.845898|6.046836|33.505464|7.509736|6.799994|7.946447|13.785603|36.858105| |2.178859|2.056835|2.234922|2.666372|2.964115|2.570440|5.114548|29.753860|6.606301|6.581428|6.881807|7.941918|13.743663|36.858105| |2.285237|2.115034|2.260082|2.689935|3.084122|2.730229|5.352329|33.491092|7.143917|7.921758|7.932925|6.858720|7.921271|13.719631|36.858105| |2.705938|2.442429|2.593167|3.151912|3.809233|3.356956|6.968437|49.386930|9.549513|11.725240|13.802955|7.930033|6.869149|7.922975|13.669170|36.858105| |2.017743|1.870638|1.968694|2.278533|2.571629|2.354031|4.233940|25.982291|5.728454|6.633710|5.072496|4.456664|5.019947|7.532157|12.719915|7.682810|36.858105| |1.991354|1.825037|1.889759|2.160504|2.462285|2.314859|3.973375|25.039390|5.637065|6.707718|4.503818|3.808384|4.025275|5.342962|8.046864|6.640994|15.882047|73.516695| |1.819286|1.715322|1.817120|2.081226|2.284300|2.083379|3.680392|21.392839|4.763241|5.390225|3.999602|3.792258|4.479832|6.580407|7.890558|5.267438|13.896319|14.977074|53.358707| |1.627055|1.540425|1.618400|1.821149|1.976122|1.832753|3.097030|17.767248|4.031317|4.555214|3.112370|2.964470|3.387456|4.474853|5.041358|3.881924|7.615431|11.653293|18.479847|36.858105| |1.563943|1.470568|1.525915|1.699878|1.854806|1.752294|2.867207|16.675320|3.836563|4.374732|2.809611|2.615151|2.877797|3.631385|4.215350|3.491190|6.251473|11.767682|10.500370|13.720926|36.858105| |1.412309|1.336096|1.381636|1.521297|1.641419|1.562080|2.494803|14.274241|3.319610|3.739806|2.334677|2.204521|2.404692|2.912515|3.235245|2.786678|4.302175|8.021266|6.977118|7.934696|13.745242|36.858105| |1.329852|1.270024|1.320293|1.448783|1.543787|1.461051|2.334049|13.097181|3.046117|3.385940|2.138797|2.063226|2.273707|2.715416|2.896146|2.490021|3.648923|6.422624|6.157287|6.778506|7.859169|13.739932|36.858105| |1.368452|1.314619|1.379328|1.522338|1.612407|1.507313|2.454532|13.615491|3.142734|3.469653|2.265709|2.224439|2.504380|3.023907|3.131813|2.623710|3.879266|6.416021|7.058613|7.864149|6.861305|7.994040|13.692076|36.858105| |1.504961|1.442069|1.522845|1.701402|1.813277|1.675969|2.806662|15.650216|3.569794|3.958863|2.691952|2.648591|3.053767|3.856420|3.996747|3.186723|5.138588|7.922896|10.851207|13.671676|7.981251|6.961055|7.937824|13.815299|36.858105| |1.215232|1.164491|1.205686|1.310845|1.387975|1.322846|2.073097|11.547438|2.709385|2.986056|1.846338|1.788537|1.947590|2.262440|2.383786|2.105197|2.878548|5.137845|4.605559|4.504506|5.129450|7.836718|13.422055|7.759168|5.134964|53.358707| |1.163443|1.110974|1.142500|1.235979|1.312577|1.262362|1.949097|10.928707|2.591671|2.838460|1.723313|1.660110|1.787567|2.054015|2.177960|1.956352|2.607537|4.790721|3.988634|3.720482|4.449399|6.540539|7.593950|5.072361|3.903922|17.802965|36.858105| |1.068129|1.025524|1.054424|1.133692|1.194683|1.150575|1.760225|9.768755|2.326700|2.523173|1.525217|1.482410|1.591341|1.797242|1.875528|1.702106|2.178514|3.951753|3.302396|2.950029|3.314669|4.347746|5.142576|4.031994|3.175332|11.049948|12.441869|36.858105| |1.069535|1.031710|1.064600|1.143921|1.198712|1.149858|1.763447|9.691547|2.289638|2.502063|1.513637|1.475758|1.585090|1.784439|1.853227|1.682482|2.136009|3.814330|3.283131|2.928156|3.170426|4.065351|5.130923|4.266036|3.272027|11.123972|7.966447|12.474847|36.858105| |1.155000|1.113877|1.155410|1.250160|1.312213|1.249397|1.946510|10.701378|2.506899|2.758092|1.696587|1.655915|1.797099|2.053427|2.133430|1.904655|2.499197|4.395926|3.972563|3.690792|3.920802|5.203641|7.699493|6.321421|4.357786|19.002789|8.114855|7.937550|12.546691|36.858105| |1.167535|1.131455|1.179426|1.277168|1.332851|1.261863|1.977290|10.764464|2.506084|2.762376|1.711942|1.682033|1.832151|2.085871|2.144817|1.910536|2.479082|4.273961|3.996203|3.651268|3.660580|4.523389|6.531927|6.508079|4.524742|11.304286|5.435479|5.370802|7.888477|15.916453|73.516695| |4.238892|4.772922|7.088178|10.841440|6.948768|4.743961|8.789926|30.129421|6.473009|6.279266|3.870958|4.140727|3.426036|2.884427|2.788424|3.133023|2.332980|3.831561|2.967225|1.895382|1.735618|1.553658|1.497406|1.597205|1.797156|1.838567|1.261600|1.160126|1.177380|1.294689|2.370323|448.794386| |17.683652|8.905989|5.674489|4.993344|5.596591|8.996137|5.650974|26.901642|6.622283|6.793133|2.815277|2.564266|2.165101|2.004922|2.117582|2.489516|1.900390|3.375102|2.332402|1.546750|1.501291|1.362575|1.279866|1.308061|1.429221|1.599129|1.131104|1.039832|1.038519|1.116168|1.998884|27.449150|0.500000| |8.847874|17.709958|8.898621|5.641746|4.850303|5.619822|4.906000|21.431472|5.144387|5.147007|2.439045|2.340507|2.017561|1.843577|1.890307|2.149043|1.694698|2.950899|2.132422|1.420706|1.362254|1.246932|1.189111|1.227726|1.337309|1.492692|1.049116|0.972708|0.979170|1.052582|1.900445|31.676662|0.213000|0.500000| |5.669331|8.900095|17.721299|8.987853|5.589590|4.972799|5.759404|22.807457|5.259672|5.181737|2.724944|2.731571|2.347120|2.087898|2.084823|2.340191|1.830539|3.110281|2.330581|1.534985|1.443626|1.315269|1.265693|1.326361|1.458389|1.579374|1.097956|1.018093|1.031100|1.117599|2.034520|55.087918|0.124169|0.213605|0.500000| |8.991567|5.647228|4.976031|5.675754|8.881911|17.763634|9.463353|50.053759|11.722684|12.754890|4.252753|3.586437|2.859074|2.629496|2.859278|3.595412|2.481059|4.412003|2.938878|1.898785|1.833087|1.626849|1.507482|1.544011|1.716849|1.854394|1.306091|1.185046|1.178492|1.279241|2.284963|31.330926|0.218872|0.124116|0.107924|0.500000| |3.101827|2.943508|3.358085|4.382884|4.986456|3.847451|9.712324|47.171587|10.639515|8.064792|8.949046|17.765063|8.896053|5.641934|4.948737|5.658960|3.563282|5.595223|4.271413|2.549118|2.280344|1.962344|1.853935|1.991556|2.326339|2.217554|1.519668|1.370396|1.366743|1.521553|2.752466|39.174712|0.075526|0.070466|0.084737|0.103978|0.500000| |2.226155|2.155016|2.404007|2.894152|3.087528|2.595715|5.258216|27.705841|6.463878|5.697359|5.647923|8.928853|17.713327|8.917824|5.639129|4.949756|4.085724|5.985320|5.273193|3.061839|2.606641|2.227772|2.144791|2.380529|2.861307|2.528107|1.703962|1.532814|1.530485|1.729315|3.148460|26.707390|0.056124|0.053601|0.063268|0.071436|0.214077|0.500000| |1.943952|1.852986|2.006866|2.348334|2.553580|2.247657|4.244678|24.068995|5.500380|5.468419|4.955827|5.657110|8.946378|17.701445|8.874010|5.627791|6.904149|8.771543|9.747588|4.934712|3.837141|3.095463|2.943206|3.366853|4.398423|3.306375|2.180172|1.906697|1.893475|2.199580|3.984804|20.550359|0.050058|0.046630|0.052695|0.063596|0.124230|0.216269|0.500000| |2.745180|2.435114|2.529611|3.017532|3.694329|3.401241|6.449838|47.334992|9.171175|13.752226|8.958756|5.650861|4.954418|5.638768|8.883478|17.773673|7.139093|12.881644|6.622619|3.781921|3.564875|2.847040|2.495495|2.569210|3.060973|2.884021|1.987702|1.720525|1.695488|1.909148|3.380570|23.220000|0.071176|0.059728|0.063048|0.104168|0.124635|0.107545|0.123735|0.500000| |1.835504|1.747740|1.873280|2.157995|2.339405|2.099660|3.789018|21.394793|4.722766|5.257040|4.071946|4.043109|5.002146|7.494889|7.690725|5.098526|9.464819|10.918316|26.103773|9.367621|5.750549|4.296935|4.069398|4.925179|7.647440|4.265054|2.686621|2.280517|2.303851|2.789479|5.110271|18.560997|0.047669|0.044278|0.049293|0.059691|0.092795|0.121772|0.243346|0.124956|0.500000| |1.637975|1.525309|1.572050|1.753311|1.937002|1.845495|3.001011|17.848072|4.120544|4.761238|2.983954|2.705088|2.913890|3.658172|4.454438|3.794872|6.831182|15.270617|9.507159|8.923919|17.834911|8.937569|5.627856|4.955165|5.666715|5.684380|3.892580|2.971025|2.799980|3.305766|5.476753|14.168878|0.043837|0.039162|0.041047|0.054204|0.065233|0.072230|0.103604|0.111271|0.143226|0.500000| |1.368535|1.290606|1.325161|1.450113|1.567531|1.507112|2.362575|13.576259|3.184121|3.589454|2.174889|2.038040|2.186691|2.596425|2.899279|2.574047|3.752089|7.303608|5.666677|5.671741|9.022059|17.740054|8.901210|5.661373|4.999787|9.755315|7.348386|4.626668|4.095829|4.845260|7.214242|11.772145|0.036895|0.033562|0.035007|0.043793|0.050788|0.056338|0.075381|0.074212|0.098458|0.218667|0.500000| |1.299264|1.256468|1.321449|1.451636|1.522986|1.421997|2.302131|12.602626|2.918133|3.189350|2.077378|2.066189|2.324684|2.740880|2.768732|2.354139|3.274913|5.392360|5.745960|5.628853|4.953099|5.670593|8.903075|17.807332|8.972270|9.633395|4.656101|4.016013|4.492491|6.867931|14.305899|12.310598|0.034484|0.032706|0.035494|0.040227|0.051971|0.062364|0.084946|0.063658|0.116915|0.107682|0.124172|0.500000| |1.524469|1.471244|1.567498|1.758156|1.857263|1.697433|2.884604|15.819192|3.592731|3.935034|2.752409|2.778321|3.276497|4.116931|4.037279|3.188479|4.814621|7.112023|10.016339|8.900545|5.660599|4.995543|5.657438|8.995527|17.690941|5.673737|3.273202|2.791106|2.920070|3.783424|7.268107|15.158004|0.039984|0.037853|0.041879|0.047900|0.067925|0.086690|0.134627|0.082997|0.234595|0.124274|0.108281|0.218171|0.500000| |1.173928|1.118050|1.148957|1.245380|1.327289|1.277079|1.977238|11.165294|2.666998|2.887780|1.768574|1.706202|1.844631|2.128852|2.254086|2.012735|2.711726|5.018513|4.114062|3.820201|4.649927|6.666575|7.001244|4.853745|3.896202|12.384633|17.604550|8.685965|5.743523|5.972376|7.905074|10.189942|0.031714|0.029292|0.030616|0.036805|0.043288|0.048839|0.063056|0.056651|0.076193|0.114591|0.212043|0.120944|0.090559|0.500000| |1.182569|1.125582|1.152853|1.245015|1.326496|1.282438|1.964383|11.055092|2.615692|2.901953|1.727604|1.646218|1.753369|2.009106|2.163153|1.968839|2.600236|4.873320|3.895671|3.587887|4.442038|6.468030|6.535753|4.461971|3.613114|12.305126|17.523789|8.765132|6.588061|6.487030|8.391260|10.130791|0.032025|0.029538|0.030709|0.036977|0.041863|0.046117|0.058432|0.056264|0.072235|0.111734|0.228104|0.111732|0.084338|0.301598|0.500000| |1.041981|1.002038|1.031806|1.109520|1.167089|1.121996|1.720593|9.536904|2.283327|2.444437|1.493458|1.462964|1.579114|1.778897|1.834883|1.657712|2.112813|3.801780|3.207284|2.833774|3.114742|3.951710|4.683484|3.868247|3.079416|9.199050|8.843556|17.563122|8.835551|6.613822|8.643387|9.143422|0.028155|0.026409|0.027711|0.032057|0.037640|0.042518|0.052811|0.046205|0.061951|0.077647|0.113529|0.109157|0.076255|0.222081|0.174947|0.500000| |1.032124|0.989988|1.013839|1.085745|1.144429|1.108116|1.677824|9.318281|2.227303|2.415912|1.440183|1.394556|1.484526|1.663503|1.742917|1.600620|2.008894|3.681407|2.987529|2.612608|2.954438|3.755604|4.150906|3.336900|2.741948|7.919032|8.717669|17.591898|8.663089|5.716886|7.593187|8.872091|0.028005|0.026144|0.027188|0.031750|0.035948|0.039691|0.048598|0.045199|0.057256|0.075625|0.114811|0.091466|0.067689|0.192627|0.220375|0.301703|0.500000| |1.022067|0.989745|1.022810|1.096361|1.143175|1.095273|1.676866|9.159374|2.169497|2.350811|1.427491|1.402130|1.507938|1.683556|1.728554|1.572097|1.962067|3.472379|3.009805|2.629208|2.769127|3.402917|4.231805|3.782163|2.969488|8.165400|5.720310|8.610869|17.613497|8.868597|12.674431|9.093070|0.027554|0.026144|0.027605|0.031079|0.036250|0.040736|0.049753|0.043759|0.059455|0.068465|0.093677|0.114961|0.075631|0.128131|0.134462|0.218740|0.189653|0.500000| |1.064939|1.027033|1.057148|1.132650|1.186522|1.142078|1.738409|9.539955|2.247748|2.479138|1.477594|1.432086|1.525098|1.708537|1.788034|1.640758|2.054570|3.694947|3.120519|2.749653|2.998687|3.784632|4.531404|3.790409|3.009325|8.911176|6.607417|8.739716|17.530454|8.990816|11.955570|9.322057|0.028777|0.027116|0.028440|0.032525|0.036915|0.040770|0.049865|0.046247|0.060767|0.074754|0.108247|0.108671|0.074958|0.134949|0.176827|0.174153|0.217047|0.302116|0.500000| 2199.395758 -11582.510360 4227.619718 -232.339395 -5387.834279 3186.002795 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