Version2.4 2021-05-21T17:26:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+](CC)CCN(c1nc2c(cccc2s1)OCC)C(=O)c3ccc(o3)Br C36641247 RHF 6-31G(d) (6D,7F) CC[NH+](CC)CCN(c1nc2c(cccc2s1)OCC)C(=O)c3ccc(o3)Br C01[X(C20H25Br1N3O3S1)] 153 C1 489 CCOc1cccc2c1nc(s2)N(C(=O)c1ccc(o1)Br)CC[NH+](CC)CC CCOc1cccc2c1nc(s2)N(C(=O)c1ccc(o1)Br)CC[NH+](CC)CC CCOc1cccc2sc(nc12)N(CC[NH+](CC)CC)C(=O)c3oc(Br)cc3 InChIKey=OYQCXFTYPPWKQT-UHFFFAOYSA-O InChI=1S/C20H24BrN3O3S/c1-4-23(5-2)12-13-24(19(25)15-10-11-17(21)27-15)20-22-18-14(26-6-3)8-7-9-16(18)28-20/h7-11H,4-6,12-13H2,1-3H3/p+1 InChI=1/C20H24BrN3O3S/c1-4-23(5-2)12-13-24(19(25)15-10-11-17(21)27-15)20-22-18-14(26-6-3)8-7-9-16(18)28-20/h7-11H,4-6,12-13H2,1-3H3/p+1/fC20H25BrN3O3S/h23H/q+1 CC[NH+](CC)CCN(c1nc2c(cccc2s1)OCC)C(=O)c3ccc(o3)Br C01[X(C20H25Br1N3O3S1)] 153 C01 489 CCOc1cccc2c1nc(s2)N(C(=O)c1ccc(o1)Br)CC[NH+](CC)CC CCO[C]1[CH][CH][CH][C]2[C]1N=[C](S2)N(C(=O)C1=[CH][CH]=C(O1)Br)CC[NH](CC)CC CCO[C]1[CH][CH][CH][C]2SC(=N[C]12)N(CC[NH](CC)CC)C(=O)c3oc(Br)cc3 InChIKey=RRQIITLQJIDURW-UHFFFAOYSA-N InChI=1S/C20H25BrN3O3S/c1-4-23(5-2)12-13-24(19(25)15-10-11-17(21)27-15)20-22-18-14(26-6-3)8-7-9-16(18)28-20/h7-11,23H,4-6,12-13H2,1-3H3 InChI=1/C20H25BrN3O3S/c1-4-23(5-2)12-13-24(19(25)15-10-11-17(21)27-15)20-22-18-14(26-6-3)8-7-9-16(18)28-20/h7-11,23H,4-6,12-13H2,1-3H3 3419.5950871244 -4127.0338024 1-A 16111.9352 120 369 489 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.21670 -92.06443 -64.62758 -58.76621 -58.76433 -58.76415 -20.78558 -20.66724 -20.65985 -15.83575 -15.73861 -15.65858 -11.49328 -11.47826 -11.44648 -11.43569 -11.43280 -11.42377 -11.42346 -11.41338 -11.38133 -11.37146 -11.36788 -11.36673 -11.36320 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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| -0.01922 0.04128 0.04472 0.06873 0.07486 0.08246 0.09134 0.10036 0.10146 0.10884 0.11840 0.12971 0.13505 0.14537 0.14727 0.16281 0.16540 0.16917 0.17753 0.17868 0.18295 0.18711 0.19159 0.19613 0.20042 0.20913 0.21050 0.21916 0.22014 0.22845 0.22930 0.23053 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2.49101 2.50993 2.51056 2.52743 2.53400 2.54318 2.54665 2.55341 2.55929 2.56851 2.57961 2.60557 2.62380 2.62961 2.64906 2.67138 2.68264 2.69958 2.70760 2.72778 2.74516 2.76468 2.78090 2.79347 2.81176 2.82738 2.84514 2.86087 2.87429 2.88178 2.89138 2.90357 2.91446 2.92875 2.94358 2.94680 2.96379 2.97734 2.99056 2.99330 3.01359 3.02229 3.03631 3.04532 3.09049 3.15048 3.16405 3.19313 3.21302 3.22495 3.27544 3.31428 3.35992 3.38372 3.53396 3.59087 3.63923 3.77279 4.29358 4.30139 4.35604 4.37093 4.40745 4.43125 4.45214 4.47210 4.47610 4.49211 4.52875 4.53844 4.55396 4.62524 4.65641 4.66374 4.68382 4.70176 4.73492 4.75183 4.76506 4.79606 4.83331 4.91436 4.94952 5.02669 5.27750 9.20874 75.79375 9.63629 6.3284 -8.6601 0.3906 10.7331 |XX|YY|ZZ|XY|XZ|YZ| -113.7338 -143.6574 -176.1654 0.7811 4.1291 0.5905 |XX|YY|ZZ|XY|XZ|YZ| 30.7851 0.8615 -31.6465 0.7811 4.1291 0.5905 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 46.9840 -113.5953 -6.5473 97.1837 -13.5788 -20.8009 82.4637 -39.8924 2.6857 15.1054 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43 44 45 46 47 48 49 50 51 52 53 6 6 7 1 6 6 6 6 7 6 7 6 6 6 6 6 6 16 8 6 6 6 8 6 6 6 6 8 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 78.91834 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 1.00783 1.00783 1.00783 1.00783 1.00783 7836.8103 23183.1373 29352.2078 0.99994 0.01050 0.00314 -0.01049 0.99994 -0.00426 -0.00319 0.00423 0.99999 1 0.01105 0.00374 0.00295 0.23029 0.07785 0.06149 26.35 30.24 59.38 66.16 72.35 92.23 101.13 114.39 122.60 133.43 143.20 156.70 169.50 187.60 205.48 250.34 273.07 295.68 328.57 354.19 376.76 382.06 395.15 405.31 424.80 439.85 465.94 481.25 502.49 514.36 566.65 577.99 612.39 618.21 661.51 694.93 709.77 762.78 816.21 850.39 862.49 880.94 928.10 948.36 1000.35 1010.91 1041.35 1059.60 1082.75 1190.12 1193.45 1199.28 1203.71 1246.15 1256.42 1303.09 1306.18 1338.82 1355.53 1377.77 1395.35 1400.45 1428.70 1459.66 1494.01 1508.38 1513.17 1533.61 1577.13 1586.54 1607.44 1608.13 1620.73 1656.70 1683.69 1693.34 1695.23 1702.22 1781.71 1783.30 1793.62 1820.06 1842.87 1869.76 1878.49 1889.46 1902.33 1952.11 1977.56 1993.46 2011.51 2035.02 2053.77 2063.52 2069.42 2076.37 2105.02 2153.84 2168.26 2194.38 2218.61 2222.88 2248.02 2270.66 2277.12 2281.49 2288.05 2294.43 2303.78 2308.02 2344.31 2347.85 2358.27 2361.41 2367.74 2368.84 2372.79 2375.33 2377.90 2384.34 2392.13 2404.89 2419.04 2510.07 2563.99 2584.17 2604.09 2811.78 4624.19 4631.40 4648.01 4654.83 4686.66 4720.22 4727.76 4728.70 4735.13 4750.91 4760.19 4760.94 4763.68 4765.79 4778.34 4810.51 4829.17 4846.69 4861.14 4874.47 4890.20 4914.39 4988.01 5002.34 5325.65 0.467973 0.494371 0.495315 0.408254 -4126.565829 -4126.539432 -4126.538487 -4126.625549 2.920074D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CC[NH+](CC)CCN(c1nc2c(cccc2s1)OCC)C(=O)c3ccc(o3)Br C36641247 RHF 6-31G(d) (6D,10F) C1 466.080000 |X|Y|Z| 107.147893 63.166201 25.334183 55.555249 16 6 7 8 16 12 2 1 1 |36.858105| |12.509902|36.858105| |7.537356|12.646000|53.358707| |7.337706|9.283563|25.701542|0.500000| |6.038915|7.625967|17.181833|0.258450|36.858105| |4.406250|4.972053|10.253176|0.205539|12.514240|36.858105| |4.970411|7.647208|17.225186|0.258786|7.665031|6.033664|36.858105| |4.440221|6.193569|10.215694|0.199985|4.933272|4.296567|12.367690|36.858105| |3.371097|4.247336|7.031825|0.145376|3.966452|3.817065|7.656062|13.057955|53.358707| |2.874900|3.601072|5.713453|0.111974|3.478822|3.346902|6.151441|7.925222|18.465171|36.858105| |2.951220|3.814947|5.909561|0.109382|3.667517|3.383558|6.573873|7.251581|11.296321|15.006304|53.358707| |2.459304|3.046275|4.565802|0.085605|3.006592|2.836575|4.538785|4.757734|7.388730|8.697189|18.720334|36.858105| |2.314077|2.839093|4.124477|0.076144|2.813911|2.614474|3.882904|3.830937|5.455020|5.399432|10.494558|13.570634|36.858105| |1.982404|2.355597|3.391653|0.063818|2.360107|2.239926|3.047959|3.038208|4.400379|4.175306|7.028570|7.991173|13.814692|36.858105| |1.823951|2.132224|3.096555|0.059461|2.146804|2.083488|2.759113|2.828708|4.273839|4.083345|6.275389|6.922223|7.882609|13.594527|36.858105| |1.886612|2.207541|3.256367|0.063368|2.220814|2.182828|2.949429|3.123345|4.983962|4.991664|7.118103|7.839265|6.723632|7.851199|13.871878|36.858105| |2.172817|2.601655|3.907218|0.075722|2.596909|2.534425|3.712571|4.040015|6.784916|7.846944|11.106991|13.770830|7.880512|6.935481|8.079761|13.677343|36.858105| |2.284356|2.708753|4.163595|0.083596|2.688954|2.684336|3.969527|4.678389|9.242231|10.881965|10.043470|7.421731|4.863454|4.253276|4.710795|6.725034|10.889224|388.023441| |2.550587|3.195278|4.536906|0.081265|3.124301|2.792633|4.220838|3.937268|5.176266|4.712560|9.283681|8.154412|14.181998|7.867419|5.174613|4.564227|5.275641|27.763056|73.516695| |2.305980|2.797619|3.861253|0.069696|2.747291|2.460570|3.357916|3.113145|4.051881|3.494055|6.169366|5.228322|8.000421|6.692660|4.486046|3.752680|3.971448|21.813753|24.001604|36.858105| |2.533993|3.083532|4.110174|0.072813|2.973189|2.570112|3.424854|3.070669|3.812097|3.114823|5.344449|4.071232|5.237131|4.399013|3.329150|2.955134|3.190233|18.868537|14.343561|12.578911|36.858105| |3.048532|3.580566|5.848302|0.129704|3.454920|3.514467|5.411837|7.584654|18.810869|7.863569|7.295525|4.134129|3.206996|2.734296|2.747668|3.237322|4.152040|43.138278|5.355293|2.465675|2.331601|36.858105| |2.561368|2.934324|4.633034|0.100672|2.879914|2.971153|4.149821|5.319049|11.521556|6.924036|6.461181|3.980187|3.081132|2.711062|2.820849|3.427301|4.318309|49.649790|4.986471|2.322760|2.158381|15.964864|73.516695| |3.334482|3.725466|6.148538|0.148782|3.616914|3.773284|5.012279|6.381238|10.446808|5.054904|5.453830|3.210564|2.644939|2.292687|2.279105|2.594938|3.158626|29.385313|4.565492|2.168011|2.107261|12.848521|14.754249|36.858105| |2.898146|3.074200|4.836283|0.115664|3.000535|3.179998|3.730090|4.451456|6.933848|3.851032|4.309686|2.671577|2.256407|2.006981|2.020551|2.289455|2.692277|24.586426|3.881914|1.885563|1.835731|7.523624|11.827575|14.202956|36.858105| |3.104791|3.135105|4.901708|0.121529|3.103760|3.335198|3.504843|3.918362|5.544900|3.179732|3.743691|2.340303|2.031202|1.812297|1.802482|1.998781|2.311600|20.015029|3.565055|1.758760|1.742472|5.173666|8.021056|8.546572|13.269638|36.858105| |3.875925|3.904250|6.383644|0.171221|3.922039|4.220140|4.311447|4.643197|6.122309|3.404961|4.088707|2.495024|2.172921|1.908682|1.867270|2.050582|2.397443|20.324722|3.880636|1.904849|1.910874|5.309060|7.632146|8.799122|8.666836|14.260182|36.858105| |4.172564|4.608251|8.128457|0.223446|4.576163|4.787615|5.921844|6.735356|8.829989|4.439104|5.181910|3.021925|2.563868|2.202829|2.141321|2.374237|2.858729|24.751817|4.570017|2.188746|2.179561|7.617408|9.598154|13.935159|8.594741|8.579760|14.231895|73.516695| |4.573286|4.126177|6.517301|0.175943|4.326163|4.648259|3.887481|3.790622|4.671222|2.770913|3.513997|2.184979|1.967194|1.736301|1.674716|1.796505|2.061684|16.610883|3.598429|1.804739|1.854452|3.655353|5.485271|4.872460|4.713513|6.515283|10.267453|12.461368|2539.412838| |17.589165|8.949259|7.539122|0.147997|4.617993|3.543667|4.159990|3.922036|4.134361|2.647558|3.723568|2.319150|2.208579|1.906996|1.752518|1.801034|2.054840|15.209263|4.340765|2.240113|2.482603|2.754579|4.189559|2.959120|2.621598|2.776533|3.329924|6.286774|129.228804|0.500000| |17.603759|8.716948|8.983531|0.175795|6.423071|4.668716|4.405111|3.766405|4.070236|2.608285|3.667110|2.288090|2.181537|1.886246|1.734040|1.781165|2.029473|15.016272|4.288040|2.214652|2.455261|2.734952|4.151286|2.984797|2.637301|2.855719|3.535003|6.592410|149.269087|0.303250|0.500000| |17.571355|8.783395|9.402720|0.219630|5.393916|4.327585|4.718058|4.466609|4.711008|2.867762|3.882554|2.372689|2.195816|1.895154|1.768625|1.851011|2.134793|16.350617|4.208204|2.126065|2.283407|3.244951|4.809714|3.720475|3.272780|3.629308|4.677372|8.589981|198.369709|0.302146|0.300817|0.500000| |8.758399|17.617851|12.413238|0.182195|7.306607|4.644191|6.771254|5.243787|5.167510|3.411887|5.141467|3.087824|2.976560|2.456980|2.181404|2.216580|2.586902|18.482258|6.179845|3.097305|3.560472|3.163854|4.731859|3.179931|2.666719|2.687013|3.238429|6.685785|116.152286|0.208951|0.210762|0.172125|0.500000| |8.882143|17.654486|12.380583|0.214263|5.617112|4.132054|7.500434|7.425195|6.449449|3.946605|5.644632|3.248883|2.978573|2.454277|2.228602|2.325393|2.769673|20.715513|5.896354|2.858494|3.093274|3.902662|5.630990|3.970038|3.237738|3.212856|3.909243|8.391401|131.353102|0.219523|0.172878|0.208787|0.302963|0.500000| |7.092629|7.514848|12.376275|0.213425|17.671929|8.886445|5.641577|4.119643|4.555089|2.956156|4.216709|2.607194|2.480115|2.117835|1.933065|1.985444|2.282384|16.747521|4.902386|2.493199|2.744733|2.998717|4.521329|3.203240|2.747524|2.914666|3.657773|7.165598|147.870186|0.145940|0.243625|0.167639|0.203108|0.147846|0.500000| |5.072189|6.712762|12.412124|0.182730|17.623091|8.767157|7.397942|4.667870|5.187514|3.522999|5.299500|3.235195|3.110749|2.577504|2.296168|2.336876|2.724452|19.351348|6.343694|3.148848|3.485504|3.226497|4.871250|3.225751|2.690018|2.712290|3.293692|6.850067|118.595391|0.115495|0.148218|0.122137|0.208120|0.144366|0.302479|0.500000| |4.491866|4.723629|9.325781|0.218855|8.799255|17.585509|5.312842|4.143319|5.069234|3.162570|4.210961|2.599351|2.370522|2.054563|1.938689|2.050521|2.372298|18.333132|4.430207|2.204480|2.285902|3.595458|5.380871|4.102922|3.524058|3.870438|5.119557|9.769058|207.425527|0.099396|0.131324|0.130251|0.116632|0.111234|0.211070|0.172307|0.500000| |3.848816|4.154148|7.532811|0.148134|8.960158|17.585912|4.640671|3.486958|4.313041|2.880418|4.014041|2.558451|2.415020|2.104207|1.955630|2.023404|2.302341|16.997096|4.604306|2.339191|2.464287|2.951170|4.572929|3.129167|2.730231|2.875600|3.500869|6.749850|134.599198|0.088615|0.117808|0.103400|0.112778|0.096798|0.217977|0.210947|0.302306|0.500000| |3.767093|4.418061|9.055790|0.179983|8.716704|17.607146|6.462058|4.564659|5.829379|3.809027|5.192062|3.180001|2.876604|2.449831|2.290464|2.424735|2.848589|21.604176|5.363306|2.605905|2.652178|3.913291|5.888636|4.049579|3.342398|3.374048|4.155591|8.752886|141.475992|0.086917|0.106495|0.103570|0.115910|0.107488|0.172809|0.209558|0.300313|0.303192|0.500000| |4.138668|5.611234|12.393251|0.219909|7.381358|7.010088|17.702368|8.837713|10.382669|6.341387|8.754683|4.592629|3.858977|3.073553|2.827316|3.061137|3.863740|29.931478|7.184259|3.223626|3.200407|5.699039|7.855705|5.212503|3.862295|3.595023|4.387307|10.749144|131.808559|0.096943|0.106861|0.112363|0.143127|0.148221|0.146339|0.197502|0.165382|0.145020|0.242472|0.500000| |4.590852|7.152166|12.373723|0.181808|6.903819|5.195175|17.670574|8.748125|8.360221|5.787334|9.747556|5.018833|4.505195|3.406231|2.967355|3.083174|3.857860|27.204742|9.346218|4.065855|4.241446|4.407089|6.388524|3.970194|3.111078|2.929105|3.471256|7.897428|110.333182|0.111166|0.115514|0.115165|0.206518|0.194438|0.146918|0.218733|0.122850|0.118971|0.152791|0.302860|0.500000| |4.193841|5.866779|8.250874|0.153672|4.262293|3.619723|8.833564|17.673895|12.615977|7.545028|10.615195|5.133796|4.193315|3.263747|2.984213|3.248612|4.199649|32.621625|7.798201|3.421612|3.372675|5.909813|8.188471|4.915136|3.727550|3.309460|3.771861|8.851201|109.493659|0.108013|0.098283|0.113348|0.146380|0.211465|0.102512|0.117251|0.095847|0.084778|0.105043|0.179850|0.228977|0.500000| |4.973256|6.497648|10.098384|0.226772|4.739324|4.166438|8.742265|17.709569|12.548416|5.801615|7.057601|3.781711|3.160714|2.603612|2.460169|2.704338|3.366929|28.142080|5.773358|2.678699|2.685880|7.348424|9.079852|7.434231|5.120566|4.615375|5.667187|15.103561|151.539973|0.120920|0.112854|0.147798|0.141266|0.225037|0.114783|0.118234|0.117581|0.093903|0.117893|0.189043|0.177896|0.304141|0.500000| |1.875201|2.204018|3.128320|0.058736|2.210800|2.089260|2.734249|2.682377|3.785539|3.427121|5.647463|5.655722|8.922719|17.773116|8.930661|5.639013|4.989546|24.406879|12.482133|7.418727|4.676842|2.388972|4.191814|2.051842|1.815341|1.660476|1.750558|3.547089|55.030563|0.050441|0.049936|0.049516|0.064587|0.063267|0.055760|0.067474|0.053180|0.055200|0.062735|0.076075|0.085314|0.079973|0.064918|0.500000| |1.656494|1.907571|2.749046|0.053100|1.925921|1.879632|2.390736|2.440285|3.646050|3.337686|4.980235|4.978687|5.643958|8.926426|17.728011|8.984058|5.702601|27.414093|7.445057|3.905108|2.981397|2.403445|4.416592|2.034311|1.832207|1.646965|1.695527|3.407648|52.159599|0.044419|0.043987|0.044690|0.054252|0.055108|0.048675|0.057010|0.048836|0.049486|0.056967|0.068018|0.070891|0.071100|0.060062|0.218062|0.500000| |1.745264|2.009739|2.961161|0.058406|2.027082|2.017801|2.626112|2.804321|4.515100|4.305348|5.770440|5.594089|4.876039|5.596690|8.905603|17.744503|8.823660|44.044262|6.454341|3.107768|2.534826|3.066141|5.955346|2.482434|2.234268|1.942579|1.963575|3.988844|58.269418|0.046356|0.045873|0.047954|0.055610|0.058701|0.050728|0.058565|0.053244|0.052172|0.062054|0.076073|0.074776|0.079946|0.068960|0.124062|0.214843|0.500000| |2.136399|2.548895|3.461115|0.063430|2.428776|2.190434|2.970462|2.862907|3.764092|3.243600|5.549340|4.803421|7.146815|6.798793|4.604179|3.747240|3.826805|20.924657|16.523990|17.563103|8.850357|2.323231|3.938953|2.041310|1.793258|1.667455|1.787615|3.623606|57.390179|0.058356|0.056685|0.055096|0.077365|0.073453|0.062007|0.075589|0.055372|0.057828|0.064040|0.078759|0.097022|0.088548|0.069418|0.225392|0.113960|0.086841|0.500000| |2.126011|2.536297|3.570855|0.065068|2.606848|2.391933|3.069059|2.811050|3.739989|3.219453|5.503334|4.760465|7.094756|6.784687|4.587175|3.726445|3.798593|20.780094|16.516981|17.560083|8.850816|2.320432|3.927168|2.050924|1.797691|1.681062|1.813281|3.676019|58.643086|0.057002|0.057401|0.054819|0.077307|0.070913|0.065739|0.083023|0.059348|0.064019|0.070938|0.084309|0.100767|0.083393|0.067807|0.227441|0.113777|0.086424|0.300908|0.500000| |2.288571|2.699002|3.569507|0.064204|2.621361|2.298922|2.885776|2.619681|3.288176|2.653782|4.386725|3.376080|4.243943|3.845198|2.998332|2.638088|2.767969|16.563652|10.239389|8.881142|17.566885|2.058539|3.421200|1.882515|1.662735|1.588429|1.730691|3.457902|57.667293|0.062879|0.062250|0.057490|0.085895|0.074770|0.068522|0.084176|0.057292|0.062131|0.065361|0.075748|0.095773|0.079013|0.065006|0.118075|0.076788|0.063957|0.212605|0.212554|0.500000| |2.725885|3.354622|4.560478|0.079390|3.412376|2.912354|3.769488|3.210544|3.940286|3.167851|5.419215|3.976470|4.870570|4.016815|3.126019|2.840819|3.115598|18.838351|12.916251|8.861787|17.565095|2.404784|3.916465|2.193886|1.900513|1.817193|2.014667|4.096192|67.237179|0.072984|0.074368|0.067624|0.109773|0.090732|0.086660|0.115458|0.070493|0.078120|0.083370|0.098698|0.132630|0.095440|0.077738|0.115049|0.077574|0.068086|0.173396|0.212371|0.300845|0.500000| 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