Version2.2 2021-02-05T00:22:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 18-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc3nnc(n3c4ccc(cc4)F)[C@@H](C)[NH+](C)C C09205472 RHF 6-31G(d) (6D,7F) C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc3nnc(n3c4ccc(cc4)F)[C@@H](C)[NH+](C)C C01[X(C24H29F1N5O1S1)] 177 C1 542 C[NH+]([C@@H](c1nnc(n1c1ccc(cc1)F)S[C@@H](C(=O)N1[C@H](C)Cc2c1cccc2)C)C)C C[NH+]([C@@H](c1nnc(n1c1ccc(cc1)F)S[C@@H](C(=O)N1[C@H](C)Cc2c1cccc2)C)C)C C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc3nnc([C@@H](C)[NH+](C)C)n3c4ccc(F)cc4 InChIKey=VZXWLBJWOQBOSB-BRWVUGGUSA-O InChI=1S/C24H28FN5OS/c1-15-14-18-8-6-7-9-21(18)29(15)23(31)17(3)32-24-27-26-22(16(2)28(4)5)30(24)20-12-10-19(25)11-13-20/h6-13,15-17H,14H2,1-5H3/p+1/t15-,16-,17-/m1/s1 InChI=1/C24H28FN5OS/c1-15-14-18-8-6-7-9-21(18)29(15)23(31)17(3)32-24-27-26-22(16(2)28(4)5)30(24)20-12-10-19(25)11-13-20/h6-13,15-17H,14H2,1-5H3/p+1/t15-,16-,17-/m1/s1/fC24H29FN5OS/h28H/q+1 C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc3nnc(n3c4ccc(cc4)F)[C@@H](C)[NH+](C)C C01[X(C24H29F1N5O1S1)] 177 C01 542 C[NH+]([C@@H](c1nnc(n1c1ccc(cc1)F)S[C@@H](C(=O)N1[C@H](C)Cc2c1cccc2)C)C)C C[NH]([C@@H]([C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)F)S[C@@H](C(=O)N1[C@H](C)C[C]2[C]1[CH][CH][CH][CH]2)C)C)C C[C@@H]1C[C]2[CH][CH][CH][CH][C]2N1C(=O)[C@@H](C)S[C]3[N][N][C]([C@@H](C)[NH](C)C)N3[C]4[CH][CH][C](F)[CH][CH]4 InChIKey=YATYCNQFFTTWRD-BRWVUGGUSA-N InChI=1S/C24H29FN5OS/c1-15-14-18-8-6-7-9-21(18)29(15)23(31)17(3)32-24-27-26-22(16(2)28(4)5)30(24)20-12-10-19(25)11-13-20/h6-13,15-17,28H,14H2,1-5H3/t15-,16-,17-/m1/s1 InChI=1/C24H29FN5OS/c1-15-14-18-8-6-7-9-21(18)29(15)23(31)17(3)32-24-27-26-22(16(2)28(4)5)30(24)20-12-10-19(25)11-13-20/h6-13,15-17,28H,14H2,1-5H3/t15-,16-,17-/m1/s1 3386.2261153892 -1769.5688003 1-A 20021.9573 120 422 542 |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| -92.05253 -26.41150 -20.60331 -15.85219 -15.76400 -15.71344 -15.69011 -15.66958 -11.46798 -11.44381 -11.44210 -11.43991 -11.43890 -11.43605 -11.43143 -11.40334 -11.37975 -11.36975 -11.36747 -11.36181 -11.35136 -11.35017 -11.34587 -11.33034 -11.30297 -11.30149 -11.29903 -11.29766 -11.29625 -11.29215 -11.29019 -11.26820 -9.06182 -6.74461 -6.74272 -6.74085 -1.73293 -1.54609 -1.49191 -1.47583 -1.37416 -1.34524 -1.27645 -1.27365 -1.21344 -1.20642 -1.17461 -1.16025 -1.15230 -1.14051 -1.13621 -1.10034 -1.08572 -1.07598 -1.06062 -1.03776 -0.99411 -0.98769 -0.97992 -0.97601 -0.95341 -0.93210 -0.90483 -0.89390 -0.88033 -0.86635 -0.85686 -0.84645 -0.83940 -0.83066 -0.82162 -0.82001 -0.79203 -0.78954 -0.78013 -0.75911 -0.75176 -0.74297 -0.73742 -0.73512 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|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|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|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|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| 0.01257 0.02169 0.04396 0.04915 0.06628 0.07915 0.09444 0.09836 0.10641 0.11148 0.11472 0.12646 0.12912 0.13783 0.14157 0.15541 0.15894 0.16409 0.16936 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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 9107.0368 28233.7582 35136.8299 0.99961 0.02799 0.00023 -0.02799 0.99960 -0.00474 -0.00036 0.00473 0.99999 1 0.00951 0.00307 0.00247 0.19817 0.06392 0.05136 19.04 26.79 32.63 52.77 58.15 63.23 74.74 95.40 105.55 128.26 130.63 158.99 175.30 184.69 209.54 248.90 270.66 296.06 316.91 330.65 359.98 366.53 385.81 397.82 410.00 418.96 448.26 470.62 482.75 507.32 519.06 550.38 571.83 603.92 607.64 636.04 669.57 677.19 679.58 687.95 706.82 709.56 760.91 767.62 784.06 824.69 859.78 899.43 951.78 977.10 999.56 1003.63 1061.63 1120.19 1120.93 1138.14 1144.11 1147.21 1155.00 1185.45 1200.02 1224.89 1252.52 1288.29 1308.47 1333.07 1344.49 1383.98 1395.11 1433.15 1466.14 1489.51 1521.32 1530.62 1548.55 1561.01 1563.74 1573.62 1585.22 1587.30 1604.04 1605.27 1624.16 1639.86 1656.29 1672.09 1702.56 1706.52 1714.28 1716.43 1717.64 1737.78 1751.91 1772.61 1778.74 1784.78 1836.13 1847.57 1857.26 1868.32 1904.91 1907.46 1920.57 1965.12 1973.01 1980.03 2007.60 2023.69 2050.57 2054.72 2069.80 2075.97 2131.93 2141.29 2145.64 2160.57 2186.30 2242.63 2253.33 2254.34 2260.15 2262.95 2268.99 2279.98 2286.87 2320.44 2334.69 2338.89 2345.11 2350.35 2350.60 2358.31 2360.50 2366.88 2367.86 2368.53 2369.34 2377.61 2391.24 2399.10 2424.85 2450.38 2540.19 2574.30 2580.56 2606.68 2611.36 2734.74 4618.51 4624.95 4649.84 4656.23 4700.56 4703.20 4708.51 4709.69 4731.01 4748.91 4753.37 4775.52 4775.99 4784.52 4792.25 4834.16 4840.57 4842.31 4852.98 4867.86 4871.77 4875.45 4877.96 4878.81 4882.04 4911.75 4914.31 4943.59 5185.14 0.544653 0.573328 0.574272 0.481572 -1769.024147 -1768.995473 -1768.994529 -1769.087228 3.109140D-04 MUNgauss RevisionA2.1 retrievium 05-Feb-2021 DUDE C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc3nnc(n3c4ccc(cc4)F)[C@@H](C)[NH+](C)C C09205472 RHF 6-31G(d) (6D,10F) C1 454.207686 |X|Y|Z| 66.740493 121.441733 28.622968 61.445584 23 6 7 16 18 4 1 |36.858105| |12.496312|36.858105| |8.897156|17.680657|0.500000| |7.442763|12.377000|0.242397|36.858105| |5.813078|7.993920|0.162824|12.640068|36.858105| |4.286962|5.114028|0.115350|7.305954|13.833540|36.858105| |3.563593|4.056573|0.094553|4.961861|7.971497|13.706540|36.858105| |3.589929|4.074111|0.095162|4.489048|6.923852|7.949759|13.787340|36.858105| |4.349699|5.141483|0.116887|5.165394|7.913007|6.821285|7.881597|13.693462|36.858105| |5.875277|8.051507|0.165303|8.018475|13.685805|7.917901|6.876031|7.986966|13.768926|36.858105| |7.681617|12.817755|0.253612|8.044767|8.324523|5.300000|4.565435|5.066014|7.471485|13.401805|53.358707| |5.875689|7.819795|0.209104|5.313063|5.301804|3.921532|3.607956|4.117438|5.817710|7.498915|19.167645|36.858105| |5.809760|7.053700|0.221588|4.663372|4.268809|3.283480|2.991792|3.288546|4.282087|5.292162|11.623179|15.822942|73.516695| |4.080835|4.954451|0.132975|4.017990|4.366912|3.521644|3.475606|4.194938|5.912234|6.161893|10.393015|12.480173|14.398900|36.858105| |3.900978|4.508832|0.115110|3.811604|4.399393|3.659916|3.781219|4.855530|7.180780|6.449871|9.382135|8.758683|10.762618|17.755744|0.500000| |3.421173|4.321269|0.120038|3.846982|4.196321|3.499832|3.462330|4.062310|5.282353|5.453927|8.169835|7.585497|10.364092|12.425285|0.245263|36.858105| |3.389901|3.752978|0.106144|3.049946|3.137337|2.650642|2.622602|3.046333|3.868619|3.959746|6.550483|7.127337|12.484159|10.357857|0.222746|6.789486|388.023441| |2.727237|2.956325|0.081252|2.558082|2.735038|2.419625|2.492398|2.957139|3.604307|3.395575|5.055486|4.723413|7.749392|6.972968|0.196864|5.650056|77.289035|36.858105| |2.607250|2.843796|0.076418|2.541890|2.814138|2.544848|2.702771|3.301432|3.970729|3.519019|4.924725|4.317200|6.719162|6.435715|0.208635|5.648338|49.299610|14.791888|53.358707| |2.214547|2.366826|0.063924|2.156325|2.366308|2.194153|2.345869|2.802890|3.196069|2.843510|3.921066|3.307485|5.350296|4.412636|0.136926|4.118461|35.099604|8.923399|19.039784|53.358707| |2.113729|2.232121|0.061181|2.009908|2.152895|1.983022|2.080403|2.426237|2.763464|2.547608|3.614169|3.096907|5.212047|3.971889|0.116650|3.658070|35.352550|8.889025|12.134282|20.320873|36.858105| |2.340933|2.478008|0.068797|2.173952|2.288502|2.062112|2.121514|2.459127|2.877739|2.734713|4.032845|3.613334|6.239007|4.689564|0.130948|4.115740|49.674487|13.878834|11.873103|11.951304|14.021940|53.358707| |2.223836|2.320513|0.065584|2.021493|2.074746|1.865468|1.888117|2.137581|2.474498|2.423476|3.646450|3.260398|5.939018|3.908826|0.104612|3.469180|42.556285|7.549863|7.256965|7.284247|7.574654|18.089792|36.858105| |2.029206|2.141365|0.061404|1.889876|1.918771|1.734373|1.744358|1.945036|2.219427|2.199395|3.300085|2.911558|5.370843|3.412810|0.089095|3.227151|34.556814|5.551324|5.847853|5.940161|5.755434|10.637104|13.738854|36.858105| |1.895920|1.974927|0.057098|1.745547|1.746707|1.583050|1.578914|1.735223|1.960228|1.968028|2.964253|2.573468|4.859105|2.871977|0.074795|2.718821|27.764752|4.068952|4.500823|4.545788|4.149946|6.997373|7.945824|13.776988|36.858105| |1.920646|1.959163|0.056490|1.717297|1.708777|1.546399|1.537425|1.684924|1.904001|1.919978|2.907920|2.510259|4.804733|2.722905|0.071596|2.498044|26.241645|3.713724|4.129552|4.136992|3.715201|6.219532|6.963647|8.017671|13.800175|36.858105| |2.082693|2.092650|0.059681|1.813407|1.814645|1.635725|1.631280|1.802833|2.054518|2.061213|3.133460|2.720149|5.194730|2.948861|0.078730|2.600059|29.166930|4.142656|4.524652|4.496152|4.063212|6.995566|7.947675|6.849816|7.876640|13.799505|36.858105| |2.260679|2.291484|0.064586|1.975289|2.008437|1.803232|1.814753|2.040510|2.357371|2.329831|3.534722|3.125233|5.826146|3.540047|0.095874|3.032005|37.307727|5.737022|5.897916|5.831666|5.533614|10.626568|13.733059|7.907126|6.846251|8.015011|13.778593|36.858105| |1.769697|1.791416|0.051859|1.581903|1.560661|1.419591|1.404795|1.522468|1.702576|1.727993|2.607486|2.209903|4.254053|2.336330|0.061511|2.170264|21.421539|2.964901|3.415790|3.421279|2.966469|4.725526|4.699427|5.328571|8.200694|14.453001|8.197812|5.327137|97.533100| |1.824023|1.901139|0.052245|1.735399|1.845169|1.725161|1.810317|2.072730|2.294300|2.128450|2.991607|2.493982|4.269146|3.023315|0.087917|2.854719|25.825756|5.260547|7.233037|10.645840|12.646980|10.103536|6.023645|5.137827|3.987594|3.602844|3.843397|4.845692|6.620664|36.858105| |1.739544|1.816988|0.050454|1.658306|1.742257|1.625548|1.689219|1.909572|2.109637|1.990017|2.824548|2.362920|4.111991|2.820681|0.079863|2.709039|24.509979|4.701654|6.111708|8.018217|8.862044|9.160324|6.338564|6.022885|4.653625|4.023922|4.082689|4.924079|7.333491|17.615609|0.500000| |1.782997|1.819043|0.049695|1.655447|1.755242|1.646058|1.726561|1.968592|2.167128|2.013215|2.829214|2.330393|4.021076|2.731827|0.080350|2.501999|23.163279|4.378148|5.915316|7.769928|7.606030|7.856795|5.212703|4.269798|3.595147|3.506376|3.945014|4.898307|6.567123|12.455364|0.245987|36.858105| |1.698924|1.783754|0.048749|1.660599|1.785625|1.696184|1.803036|2.064030|2.234080|2.041252|2.801746|2.282471|3.846063|2.760534|0.081220|2.704392|21.956483|4.288742|6.497804|9.774220|7.945287|7.013731|4.205283|3.866789|3.146840|2.838480|2.949048|3.519741|5.436939|12.540218|0.252056|7.486588|53.358707| |1.789842|1.884507|0.051053|1.759967|1.917369|1.827528|1.965097|2.281375|2.466444|2.211278|2.995900|2.426413|4.019887|2.978684|0.089792|2.906601|22.972727|4.595301|7.535918|12.350910|8.148295|7.027371|3.992075|3.562870|2.898473|2.649777|2.799089|3.385295|5.089756|9.388285|0.184618|6.598925|25.559076|0.500000| |1.640523|1.747296|0.048167|1.639608|1.754703|1.668745|1.764654|2.000000|2.154966|1.989332|2.732372|2.226206|3.760245|2.696282|0.077445|2.761915|21.152552|3.988261|5.956493|8.083408|6.283681|6.286709|3.894022|3.873543|3.148479|2.733569|2.728337|3.164098|5.286756|7.649025|0.208553|4.963181|17.333972|0.260988|36.858105| |1.524779|1.583024|0.043188|1.485999|1.592794|1.529065|1.627080|1.839798|1.956012|1.793002|2.445469|1.957911|3.322152|2.293746|0.067429|2.241767|17.913017|3.264637|4.834279|6.477262|5.092624|5.167758|3.343064|3.133594|2.700819|2.504427|2.595632|2.975247|4.937389|7.486326|0.178671|6.613759|17.388621|0.257702|7.782271|36.858105| |17.548648|8.796513|0.173624|6.848891|6.196624|4.732871|3.977600|3.997909|4.764252|6.201943|9.437808|5.169892|8.506271|3.863946|0.107762|3.235588|22.574321|2.656332|3.532743|3.018044|2.093787|3.106477|2.141291|1.938924|1.803249|1.828150|1.993920|2.179655|3.785343|1.813013|0.047640|1.785250|2.314297|0.050090|1.629543|1.533462|0.500000| |17.595406|8.835268|0.214012|5.454908|4.639097|3.577093|3.126815|3.261106|4.006070|5.080619|9.482117|6.250601|12.016070|4.287578|0.112593|3.439531|26.767441|2.938835|3.730744|3.160521|2.245871|3.443344|2.431932|2.194826|2.057269|2.108973|2.316297|2.514543|4.356851|1.930113|0.051182|1.898726|2.411490|0.051639|1.699458|1.585541|0.300081|0.500000| |17.550771|8.849870|0.213434|6.694531|4.920434|3.858034|3.178603|3.100218|3.574130|4.612335|7.585114|4.564577|8.376764|3.370743|0.089151|2.950408|20.694073|2.384777|3.103000|2.684519|1.897950|2.844358|2.012833|1.861754|1.762092|1.790122|1.923271|2.052751|3.757508|1.661476|0.044320|1.628257|2.114386|0.045189|1.507265|1.405613|0.300876|0.301212|0.500000| |7.260223|8.715426|0.189009|17.585097|8.779133|6.566378|4.513120|3.945762|4.288314|5.918135|7.941640|4.241264|6.941971|3.328918|0.089314|3.163137|18.911145|2.269947|3.068810|2.651105|1.828395|2.675034|1.845796|1.729316|1.613538|1.599766|1.690121|1.823162|3.344181|1.599563|0.042531|1.540731|2.086274|0.044980|1.508270|1.385325|0.194794|0.143707|0.207240|0.500000| |5.563401|8.741045|0.224440|17.533493|8.870025|6.232087|4.429571|3.990968|4.465591|6.363358|8.885215|4.838180|7.768486|3.806994|0.097846|3.879640|20.825344|2.463279|3.324183|2.835729|1.948566|2.867105|1.968290|1.867483|1.728856|1.686119|1.758508|1.903697|3.505689|1.688466|0.045131|1.596263|2.208934|0.047568|1.621442|1.450989|0.138707|0.123989|0.147639|0.302149|0.500000| |3.886696|4.484353|0.105036|6.606721|8.936543|17.710922|8.884141|5.647072|4.924736|5.634563|5.867697|3.331307|5.156812|2.985741|0.084753|3.002399|16.628501|2.139454|3.035753|2.661106|1.786330|2.524225|1.698538|1.593401|1.468013|1.436815|1.511410|1.648393|2.991149|1.573614|0.041441|1.506410|2.110364|0.046098|1.531573|1.409333|0.117361|0.089934|0.102078|0.185162|0.166506|0.500000| |3.021527|3.336708|0.080086|4.021730|5.660775|8.895133|17.729077|8.925207|5.623027|4.954516|4.943059|3.000433|4.551144|2.936495|0.088276|2.961473|16.387338|2.230733|3.302847|2.933223|1.917444|2.631022|1.729268|1.607340|1.462226|1.424077|1.505139|1.664076|2.942928|1.692991|0.043951|1.620334|2.317953|0.051486|1.669788|1.553215|0.093054|0.074671|0.076846|0.106061|0.103056|0.214016|0.500000| |3.050283|3.353152|0.080716|3.583034|4.978699|5.650948|8.936911|17.720367|8.947052|5.676677|5.563775|3.547854|5.165566|3.782087|0.124067|3.686223|20.401356|2.909193|4.546235|3.951866|2.474516|3.333609|2.108612|1.914285|1.702024|1.649980|1.766664|2.006657|3.351082|2.130549|0.054056|2.027509|2.933189|0.066912|2.074595|1.930748|0.093682|0.078977|0.074328|0.089874|0.090715|0.124124|0.215386|0.500000| |3.951303|4.482737|0.106254|4.201564|5.612304|4.932778|5.650619|8.973964|17.795218|8.817548|8.949333|5.955913|7.767360|6.917173|0.276410|5.697581|31.696224|4.333201|6.760854|5.230966|3.231124|4.556099|2.790619|2.450766|2.129945|2.065091|2.251843|2.639712|4.104721|2.616268|0.065806|2.463178|3.447393|0.078767|2.407033|2.185622|0.118165|0.106443|0.090408|0.099357|0.103671|0.107180|0.124515|0.218496|0.500000| |3.517765|4.597009|0.123412|4.368437|5.034178|4.192543|4.149017|4.871706|6.337298|6.567680|8.771900|6.849877|9.094474|8.819066|0.211452|17.584037|35.987122|4.457354|6.403200|4.907758|3.160183|4.651061|2.922231|2.733402|2.355295|2.190635|2.280382|2.616925|4.352202|2.545005|0.066828|2.266098|3.358316|0.074172|2.516462|2.084919|0.093841|0.094605|0.084373|0.097403|0.123850|0.097671|0.096454|0.118762|0.175635|0.500000| |3.336843|4.260615|0.125684|3.757253|3.842136|3.195190|3.063018|3.426377|4.261278|4.665526|7.408720|6.989632|10.818915|8.803820|0.173425|17.587499|45.127131|4.922015|6.268536|4.860143|3.323533|5.195651|3.390137|3.270197|2.802899|2.554024|2.605728|2.966798|5.029246|2.660749|0.071769|2.336402|3.402966|0.073072|2.591222|2.093068|0.085244|0.093652|0.081589|0.086246|0.108980|0.078210|0.073866|0.086326|0.122395|0.300339|0.500000| |2.902354|3.491181|0.096479|3.195926|3.523032|3.087284|3.161110|3.744509|4.610880|4.413779|6.239054|5.516545|8.113019|8.814005|0.212870|17.617009|45.107906|6.352500|9.303213|6.680063|4.211988|6.253616|3.706172|3.471980|2.845553|2.559794|2.642713|3.120500|4.958432|3.214306|0.084294|2.724322|4.211713|0.093175|3.224305|2.502971|0.077640|0.081572|0.070681|0.075276|0.089422|0.074526|0.076977|0.098670|0.143676|0.302100|0.300117|0.500000| |1.970710|2.112828|0.060630|1.888526|1.927747|1.750703|1.766686|1.969555|2.234947|2.204483|3.271678|2.867012|5.198211|3.426548|0.089051|3.400026|32.961674|5.459960|6.013402|6.166716|5.782560|9.778891|8.912884|17.724778|8.925434|5.678634|4.941009|5.634814|9.628551|5.123361|0.169539|3.982651|5.551715|0.103820|4.373283|3.229142|0.052357|0.058458|0.050280|0.047788|0.052286|0.044681|0.045303|0.053973|0.068362|0.079640|0.096296|0.104697|0.500000| |1.764413|1.846807|0.053668|1.649667|1.643257|1.496922|1.489254|1.622752|1.816067|1.830320|2.741247|2.348750|4.432021|2.590965|0.067254|2.520388|23.907854|3.454280|3.958422|4.006810|3.537844|5.656096|5.634315|8.861615|17.753073|8.954844|5.635068|4.941371|16.761178|3.474654|0.113276|3.113941|3.909792|0.073271|2.964845|2.508539|0.046540|0.052731|0.045928|0.042478|0.045744|0.038783|0.038480|0.044204|0.054259|0.061279|0.073106|0.073306|0.212999|0.500000| |2.051663|2.024332|0.057576|1.753562|1.745819|1.577349|1.568601|1.722994|1.952757|1.966940|2.986715|2.552467|4.901405|2.691510|0.072449|2.359142|25.513344|3.533930|3.986995|3.947764|3.444693|5.654718|5.635772|4.943290|5.634884|8.953770|17.754119|8.866162|16.750503|3.310742|0.095632|3.534766|3.565382|0.069708|2.407682|2.365211|0.054696|0.063740|0.052968|0.045792|0.047007|0.040651|0.040305|0.046863|0.059044|0.058343|0.065554|0.065801|0.107380|0.124525|0.500000| |2.395310|2.387628|0.066320|2.046330|2.096922|1.881476|1.902146|2.155557|2.503414|2.452991|3.708778|3.256392|5.990278|3.661288|0.102143|3.025402|37.471532|5.780774|6.109823|5.959736|5.406352|9.767112|8.912619|5.635509|4.939357|5.676962|8.923068|17.730647|9.625321|4.647673|0.123104|5.027141|4.684060|0.094472|3.001955|2.944180|0.064841|0.074614|0.059909|0.052598|0.054115|0.047561|0.048333|0.059012|0.078703|0.073353|0.080527|0.085539|0.124094|0.107349|0.213022|0.500000| |1.832248|1.859516|0.050265|1.698218|1.820116|1.715975|1.817698|2.091254|2.292228|2.096502|2.908989|2.368495|4.030127|2.776942|0.083725|2.513754|22.764525|4.297699|6.109064|8.047551|6.883979|7.095409|4.461053|3.627650|3.086650|3.049856|3.475004|4.310564|5.815435|8.769397|0.173090|17.581798|9.269613|0.190279|4.490773|6.263604|0.051488|0.054033|0.046282|0.043962|0.045179|0.043460|0.047442|0.060439|0.073075|0.063967|0.064243|0.075700|0.095210|0.075119|0.088837|0.129913|0.500000| |1.621884|1.649592|0.045188|1.513275|1.596991|1.508077|1.579247|1.780573|1.934920|1.807633|2.530893|2.060795|3.578585|2.369843|0.069071|2.206156|19.705940|3.536158|4.790899|6.044655|5.511601|6.077273|4.288097|3.764934|3.323012|3.260686|3.559609|4.123742|6.295877|8.732179|0.213867|17.611589|9.037828|0.154957|4.641516|7.108006|0.045111|0.047778|0.041488|0.039356|0.040677|0.038609|0.041467|0.050999|0.060234|0.056095|0.057841|0.066364|0.098617|0.081967|0.090442|0.114998|0.298731|0.500000| |1.864364|1.887052|0.051784|1.695809|1.780541|1.654004|1.717757|1.951214|2.172472|2.046166|2.923245|2.436371|4.269492|2.822884|0.082027|2.530398|24.920691|4.574715|5.779651|7.003168|7.041118|8.531486|6.227190|4.785638|4.082958|4.152596|4.943390|6.377808|7.579418|8.948546|0.212820|17.612990|7.505815|0.140282|4.140084|4.846583|0.051573|0.055772|0.047263|0.043877|0.045302|0.042063|0.044551|0.055202|0.068418|0.063126|0.066223|0.075304|0.116887|0.095036|0.121940|0.184884|0.302200|0.303581|0.500000| |1.543682|1.636411|0.045409|1.533677|1.623247|1.542048|1.616363|1.810265|1.947305|1.823155|2.525929|2.058411|3.528835|2.443034|0.069125|2.496407|19.484147|3.525973|5.005099|6.374096|5.277734|5.693804|3.785494|3.945134|3.292582|2.824040|2.751341|3.103222|5.509893|6.838345|0.218503|4.708814|12.315701|0.181582|17.642308|7.148427|0.042413|0.044533|0.039647|0.039372|0.042256|0.039570|0.042585|0.051789|0.059740|0.063202|0.066343|0.079437|0.124268|0.087739|0.067329|0.080231|0.113584|0.129197|0.111613|0.500000| |1.569316|1.674593|0.045966|1.591056|1.713890|1.648353|1.756935|1.985732|2.104817|1.927970|2.609740|2.092470|3.507508|2.511608|0.072671|2.610876|18.968803|3.459637|5.312746|6.901599|4.915451|5.157506|3.224729|3.198864|2.681129|2.368563|2.369860|2.707531|4.667452|5.585151|0.147826|4.111998|12.319468|0.227087|17.654233|7.154617|0.043507|0.044797|0.040160|0.040748|0.043792|0.042128|0.046541|0.057758|0.064860|0.067423|0.067751|0.084519|0.099136|0.071049|0.059059|0.072495|0.108643|0.109343|0.096338|0.299196|0.500000| |1.764816|1.902260|0.052641|1.776850|1.901880|1.793331|1.889340|2.152143|2.349529|2.175462|3.006768|2.482896|4.175056|3.081348|0.087525|3.219530|24.335671|4.724619|7.077295|9.427226|7.176089|7.326661|4.350508|4.375212|3.414605|2.896005|2.875602|3.386104|5.524584|7.184546|0.197560|4.590000|12.281888|0.223782|17.695181|5.636831|0.048423|0.050797|0.044837|0.045033|0.048987|0.045497|0.049269|0.061527|0.073219|0.079972|0.083727|0.107531|0.143809|0.088906|0.069581|0.088230|0.116241|0.114305|0.111681|0.297927|0.300598|0.500000| |1.452302|1.504098|0.041297|1.408952|1.495456|1.431701|1.510139|1.691143|1.800890|1.672677|2.301810|1.848177|3.173780|2.139434|0.061970|2.094694|16.966945|3.016603|4.302212|5.521438|4.560399|4.872813|3.312692|3.197561|2.814122|2.601779|2.650413|2.966431|5.168619|6.867268|0.188118|6.268326|12.295038|0.180186|6.937300|17.645177|0.040370|0.042062|0.037375|0.036586|0.038334|0.036834|0.040059|0.048878|0.055393|0.053946|0.055092|0.064445|0.091190|0.073301|0.067021|0.080001|0.151400|0.208567|0.133078|0.210162|0.170033|0.142558|0.500000| 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