Version2.1 2020-12-13T20:09:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 15-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)S(=O)(=O)N(C[C@@H](CN2C(=O)C(NC2=O)(C)C)O)c3ccccc3[N+](=O)[O-] C09354196 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)S(=O)(=O)N(C[C@@H](CN2C(=O)C(NC2=O)(C)C)O)c3ccccc3[N+](=O)[O-] C01[X(C21H24N4O7S1)] 165 C1 547 O[C@@H](CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1[N+](=O)[O-])CN1C(=O)NC(C1=O)(C)C O[C@@H](CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1[N+](=O)[O-])CN1C(=O)NC(C1=O)(C)C Cc1ccc(cc1)[S](=O)(=O)N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)c3ccccc3[N+]([O-])=O InChIKey=UBZWLBGSEKAGCE-OAHLLOKOSA-N InChI=1S/C21H24N4O7S/c1-14-8-10-16(11-9-14)33(31,32)24(17-6-4-5-7-18(17)25(29)30)13-15(26)12-23-19(27)21(2,3)22-20(23)28/h4-11,15,26H,12-13H2,1-3H3,(H,22,28)/t15-/m1/s1 InChI=1/C21H24N4O7S/c1-14-8-10-16(11-9-14)33(31,32)24(17-6-4-5-7-18(17)25(29)30)13-15(26)12-23-19(27)21(2,3)22-20(23)28/h4-11,15,26H,12-13H2,1-3H3,(H,22,28)/t15-/m1/s1/f/h22H Cc1ccc(cc1)S(=O)(=O)N(C[C@@H](CN2C(=O)C(NC2=O)(C)C)O)c3ccccc3[N+](=O)[O-] C01[X(C21H24N4O7S1)] 165 C01 547 O[C@@H](CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1[N+](=O)[O-])CN1C(=O)NC(C1=O)(C)C O[C@@H](CN([S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])CN1C(=O)NC(C1=O)(C)C C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)[C]3[CH][CH][CH][CH][C]3N([O])[O] InChIKey=UBZWLBGSEKAGCE-OAHLLOKOSA-N InChI=1S/C21H24N4O7S/c1-14-8-10-16(11-9-14)33(31,32)24(17-6-4-5-7-18(17)25(29)30)13-15(26)12-23-19(27)21(2,3)22-20(23)28/h4-11,15,26H,12-13H2,1-3H3,(H,22,28)/t15-/m1/s1 InChI=1/C21H24N4O7S/c1-14-8-10-16(11-9-14)33(31,32)24(17-6-4-5-7-18(17)25(29)30)13-15(26)12-23-19(27)21(2,3)22-20(23)28/h4-11,15,26H,12-13H2,1-3H3,(H,22,28)/t15-/m1/s1/f/h22H 3835.1041615544 -1948.4124649 1-A 17770.2446 125 422 547 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1575.1202 1591.0082 1611.5677 1612.0345 1628.4563 1628.7818 1628.9973 1631.2980 1637.0444 1640.1439 1647.9619 1654.0037 1656.2623 1671.5340 1677.3171 1769.6085 1773.6374 1797.2978 1808.5375 1855.5422 1979.1549 2040.7295 3209.2225 3211.6316 3218.6831 3261.2852 3265.9567 3275.2536 3278.9900 3285.0273 3289.6071 3291.3769 3301.5617 3307.4893 3317.8585 3344.4240 3368.8877 3373.2827 3380.6052 3397.4618 3407.5487 3418.8837 3424.1278 3426.5786 3890.4636 4057.4250 5.3200 5.5323 5.5598 4.9746 4.5850 1.4672 2.1243 6.9534 5.7571 10.5974 6.8063 5.5133 5.4787 6.9521 6.4179 4.8797 5.6821 8.5691 5.5255 5.6291 3.9426 1.0356 4.1385 1.4304 2.5438 5.3566 4.8515 2.9102 7.3057 3.6252 3.9076 3.1604 3.7109 4.2541 6.2663 3.7722 1.6031 3.0196 2.4836 1.6578 3.6562 5.1135 2.3585 2.5333 5.5488 3.6345 3.6140 5.9908 5.0193 5.0249 4.4608 4.4014 8.4255 6.9918 3.4484 5.7670 6.9033 3.6608 5.2618 5.4237 3.6497 7.9975 1.9302 8.0769 5.2365 2.9357 1.4174 2.6268 1.2565 2.9839 5.4691 3.2333 2.0205 1.9968 1.4912 2.0713 1.3253 1.5734 1.4010 1.9417 1.3637 3.0335 1.3435 3.4174 1.3776 2.4557 2.8036 1.5685 3.3744 2.5279 2.2228 2.8152 2.6979 5.6304 2.1461 2.2852 3.6411 2.9720 1.4356 3.7189 2.0306 1.4941 3.1981 2.1039 2.2520 1.6792 1.9746 1.8899 1.3609 1.9652 2.6614 1.9708 1.4400 1.3263 1.2613 2.1171 1.8424 1.3451 1.3870 1.4588 1.4686 2.1793 2.3032 1.0623 1.0505 1.2523 1.0506 1.0928 1.1278 1.0881 1.0955 5.3353 3.3216 2.2621 5.7356 6.1150 6.0336 5.3114 12.0989 11.4640 10.9994 1.0378 1.0367 1.0370 1.0610 1.1019 1.0885 1.1031 1.1031 1.1030 1.0610 1.1043 1.1036 1.1071 1.1072 1.0911 1.0915 1.0895 1.0954 1.0946 1.0941 1.0954 1.0957 1.0799 1.0668 0.0005 0.0009 0.0015 0.0022 0.0029 0.0012 0.0022 0.0116 0.0107 0.0335 0.0242 0.0273 0.0318 0.0530 0.0605 0.0705 0.0917 0.1650 0.1201 0.1536 0.1308 0.0375 0.1685 0.0632 0.1334 0.2817 0.2785 0.1744 0.4592 0.2559 0.2841 0.2336 0.2955 0.3656 0.6465 0.3961 0.1783 0.3648 0.3045 0.2092 0.4954 0.7146 0.3370 0.3896 0.9422 0.6830 0.7458 1.3122 1.1972 1.2089 1.1256 1.1435 2.3805 1.9961 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3.5672 5.1241 4.4216 22.2177 10.9024 12.7437 240.8300 12.9027 193.1178 154.4458 4.2505 14.0219 8.8808 2.2425 7.0388 8.5220 83.0732 25.2773 63.1417 39.0290 4.3333 39.9858 10.3928 0.6663 2.9203 35.4232 21.0236 10.9915 5.0374 162.6735 44.5426 3.7897 40.0908 45.2505 20.1067 11.6972 34.0259 45.6537 2.0457 30.8311 26.9333 12.0163 65.8060 37.4523 1.1193 10.7322 1.6857 3.5204 0.7397 30.3707 0.5240 4.2932 4.7908 49.6113 1.7773 6.3221 76.9162 7.8683 27.3953 2.6013 15.8299 56.1149 96.8314 197.9274 48.1999 4.4737 73.5822 6.9455 5.3929 16.6649 7.1634 12.2645 4.7829 37.6555 18.4424 11.3956 16.3514 53.3562 46.6152 122.4780 103.3178 32.3257 23.5933 1.1930 4.6371 15.2359 32.8845 2.9235 62.3589 10.3928 85.0363 57.1149 308.3159 9.3501 2.6192 114.6690 5.5142 12.1716 6.4518 2.0811 26.1559 193.8154 33.9578 8.1767 2.4602 21.7309 59.9074 40.8134 412.8113 910.5114 152.9415 29.8789 18.2406 27.2342 15.2119 22.9706 12.7851 17.6966 38.5769 21.0775 13.7485 7.0086 26.8262 5.3117 9.7958 13.4869 15.1464 4.0697 16.1881 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12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 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 7132.4408 26925.4530 29900.0609 0.99996 -0.00843 -0.00322 0.00854 0.99937 0.03433 0.00293 -0.03436 0.99941 1 0.01214 0.00322 0.00290 0.25303 0.06703 0.06036 17.53 23.65 31.29 39.80 47.26 53.54 60.87 76.54 80.66 105.46 111.69 131.98 142.73 163.69 181.95 225.35 238.14 260.11 276.31 309.58 341.42 356.70 378.25 393.98 429.18 429.83 449.10 458.88 469.92 497.98 505.38 509.64 528.93 549.48 602.05 607.40 625.19 651.49 656.34 665.81 689.95 700.70 708.52 735.11 772.38 812.53 851.51 877.25 915.45 919.38 941.59 955.40 996.32 1001.53 1023.58 1030.41 1067.91 1119.37 1140.19 1161.63 1178.53 1196.65 1246.56 1252.21 1265.69 1305.40 1321.36 1334.42 1367.77 1373.29 1391.77 1407.81 1444.56 1472.44 1490.71 1526.00 1570.21 1575.65 1590.56 1592.20 1596.67 1605.59 1620.12 1621.98 1641.17 1650.09 1680.86 1688.75 1716.44 1730.06 1737.46 1758.27 1780.48 1814.04 1821.68 1838.04 1851.19 1884.13 1887.32 1889.66 1894.34 1912.71 1918.49 1952.34 1956.86 2032.06 2048.59 2079.92 2086.81 2097.41 2103.76 2143.69 2193.48 2231.93 2234.87 2245.90 2252.94 2255.17 2261.50 2266.25 2289.11 2318.69 2319.36 2342.99 2343.45 2343.76 2347.07 2355.34 2359.80 2371.05 2379.74 2382.99 2404.96 2413.29 2546.07 2551.87 2585.91 2602.08 2669.71 2847.56 2936.15 4617.36 4620.82 4630.97 4692.26 4698.98 4712.36 4717.74 4726.42 4733.01 4735.56 4750.21 4758.74 4773.66 4811.88 4847.08 4853.40 4863.94 4888.19 4902.70 4919.01 4926.56 4930.08 5597.51 5837.73 0.481751 0.511469 0.512413 0.416068 -1947.930714 -1947.900996 -1947.900052 -1947.996397 3.231427D-04 MUNgauss RevisionA2.0 retrievium 13-Dec-2020 DUDE Cc1ccc(cc1)S(=O)(=O)N(C[C@@H](CN2C(=O)C(NC2=O)(C)C)O)c3ccccc3[N+](=O)[O-] C09354196 RHF 6-31G(d) (6D,10F) C1 476.136571 |X|Y|Z| 116.742001 53.411683 35.898927 60.717650 22 6 7 16 18 3 1 |36.858105| |12.621172|36.858105| |7.549172|13.742123|36.858105| |5.010039|7.892677|13.735106|36.858105| |4.444003|6.858701|7.970904|13.779156|36.858105| |5.024613|7.892577|6.874885|7.904894|13.697809|36.858105| |7.565267|13.647766|7.960185|6.875725|7.974703|13.833397|36.858105| |3.147946|4.193753|4.742267|6.983780|10.793151|6.965449|4.745770|388.023441| |2.862574|3.673838|3.865473|5.033845|7.311668|6.286140|4.357134|94.470569|73.516695| |2.877298|3.699435|4.463094|6.602637|7.389983|4.946621|3.840096|94.838586|13.630823|73.516695| |2.860453|3.652779|3.959300|5.222623|7.019999|5.669643|4.149729|81.889203|13.778219|13.451034|53.358707| |2.506407|3.072002|3.159581|3.848793|4.993372|4.693443|3.581352|50.007638|12.209576|9.118959|17.661549|36.858105| |2.113122|2.515358|2.622935|3.145787|3.809664|3.514692|2.827698|38.441797|9.960863|8.178333|10.315701|12.444956|36.858105| |2.014446|2.371848|2.501487|2.976553|3.463169|3.150452|2.604441|33.406644|7.996406|7.632366|9.165929|8.871656|17.608534|0.500000| |1.909317|2.218839|2.253199|2.601582|3.101112|3.024692|2.512373|28.341973|7.854571|6.103766|6.766676|7.620663|12.431223|0.248044|36.858105| |1.687028|1.930937|1.976539|2.260067|2.607321|2.512942|2.139950|23.429331|6.431636|5.363453|5.222431|5.022614|7.731876|0.193468|13.166555|53.358707| |1.563643|1.771229|1.825668|2.070774|2.328582|2.223908|1.929025|20.445347|5.355995|4.848618|4.589619|4.145238|5.973971|0.177883|7.657217|19.024054|36.858105| |1.567372|1.769898|1.827123|2.063642|2.299463|2.192735|1.915964|19.855095|5.025565|4.724574|4.611209|4.112887|5.639678|0.186606|6.566579|11.368988|15.974419|73.516695| |1.422688|1.596737|1.649396|1.856331|2.055203|1.960176|1.721865|17.782864|4.699769|4.328629|3.783794|3.235807|4.326593|0.124359|5.097769|11.117474|12.470994|13.927564|36.858105| |1.455370|1.638324|1.683685|1.897891|2.124584|2.040815|1.781868|18.508077|5.085351|4.451470|3.811421|3.284830|4.344752|0.115470|5.306246|11.776226|8.321095|9.803641|13.106561|53.358707| |1.607694|1.830860|1.872798|2.131538|2.443078|2.359581|2.022617|21.789964|6.199346|5.072877|4.520283|4.085492|5.643482|0.138110|7.639729|18.628496|8.344832|9.871299|8.118159|19.119285|36.858105| |1.666228|1.903448|1.934700|2.201689|2.552370|2.491012|2.122838|22.739168|6.804007|5.206920|4.514174|4.038409|5.183090|0.120596|6.615768|11.283347|5.567505|7.492853|5.442032|11.310630|15.980401|73.516695| |1.397004|1.567821|1.642102|1.856667|2.021429|1.891021|1.666917|17.576782|4.530083|4.437965|3.684964|3.001325|3.951119|0.118129|4.124236|7.707596|7.632250|11.083880|12.433993|10.464573|5.670305|7.701583|36.858105| |1.299670|1.440451|1.476165|1.635516|1.793139|1.733459|1.547606|15.015561|3.941204|3.644356|3.183252|2.691765|3.362335|0.096878|3.983514|7.538711|7.578729|11.142883|12.463462|10.483227|5.468877|7.397965|7.519808|36.858105| |2.069448|2.470626|2.626577|3.205151|3.831430|3.404314|2.735609|41.504780|11.307474|9.530942|9.001834|7.801549|13.650641|0.267674|7.864384|9.238247|5.340930|8.383498|4.350609|6.277589|5.965775|10.229780|4.212503|3.269653|73.516695| |2.744353|3.412384|3.824356|4.909871|5.608053|4.511823|3.633322|51.144695|8.995470|11.621580|18.234913|7.647920|5.926348|0.174872|4.130446|4.617204|3.174797|5.914284|2.633944|3.483764|2.912737|5.017577|2.637400|2.247370|9.282439|36.858105| |2.375423|2.863061|3.257138|4.091626|4.355643|3.529911|2.956873|40.665190|7.666760|11.186583|10.657361|5.734649|5.531347|0.178939|3.875013|4.622996|3.307818|6.208287|2.789078|3.610448|2.938296|4.956551|2.910972|2.349894|9.463255|13.722729|36.858105| |2.213448|2.589765|2.948472|3.522263|3.532933|2.959729|2.598699|29.500801|5.873621|8.207359|6.992905|4.171576|4.099883|0.133623|3.156610|3.911363|2.908040|5.590801|2.510899|3.188193|2.514833|4.211764|2.665950|2.173946|6.994103|7.896457|13.760662|36.858105| |2.316359|2.672256|3.019160|3.468320|3.394614|2.920424|2.641051|26.019797|5.235223|6.875891|6.145073|3.731599|3.475416|0.109757|2.804620|3.437021|2.548525|4.940364|2.206292|2.812325|2.215644|3.740431|2.293578|1.959837|5.738042|6.809037|7.931675|13.765055|36.858105| |2.659607|3.107898|3.464569|3.936729|3.898968|3.406930|3.091607|28.207839|5.594908|6.976230|6.936978|4.118442|3.553797|0.108371|2.886244|3.423270|2.478275|4.772445|2.121347|2.743957|2.198277|3.756200|2.147421|1.894333|5.680343|7.847154|6.878231|7.962122|13.782410|36.858105| |2.945721|3.603760|3.981538|4.766036|5.089110|4.363256|3.743353|37.452578|7.077475|8.541765|10.505515|5.624802|4.389326|0.129447|3.416537|3.882450|2.721168|5.159701|2.287455|3.006436|2.470382|4.264208|2.275451|2.012415|6.806984|13.661825|8.002261|6.933986|7.981698|13.779917|36.858105| |3.412544|4.197664|4.324326|4.835065|5.344783|5.109429|4.520552|34.285014|6.856949|7.253244|8.844301|5.260234|3.881688|0.108424|3.217552|3.601106|2.479954|4.650986|2.096665|2.797345|2.315135|4.061593|2.041278|1.874166|5.955888|7.627136|5.090501|4.528988|5.159205|7.897190|13.041852|53.358707| |3.838529|4.572802|4.659078|4.784505|4.835244|4.729129|4.610445|28.703559|5.862537|6.355597|6.531269|3.990213|3.132045|0.087512|2.681185|3.089792|2.148636|4.013338|1.855377|2.480493|2.025458|3.572167|1.818563|1.679196|4.983986|5.500415|4.147874|3.934692|4.668951|6.988920|8.407857|21.732707|73.516695| |3.251597|3.973507|3.875595|4.306795|5.160660|5.408045|4.618689|34.288766|7.325686|6.833212|9.192311|6.241749|4.281540|0.115375|3.646951|3.934588|2.652385|4.946399|2.209383|2.972861|2.501868|4.412357|2.103832|1.976086|6.292908|6.622227|4.519959|3.882621|4.157112|5.607069|8.345453|21.736903|16.021357|73.516695| |17.560395|8.850728|5.774406|4.250734|3.978182|4.655701|6.896340|20.756259|4.891563|4.715470|3.582059|2.361372|2.009343|0.052818|1.841855|2.224030|1.507995|2.671038|1.379558|1.933942|1.570272|2.913931|1.348668|1.264193|3.513788|2.478657|2.165585|2.008993|2.077085|2.351430|2.606919|4.068871|5.795786|5.216242|0.500000| |17.544234|8.877013|6.018652|4.357215|3.997763|4.565717|6.578747|20.853207|4.738536|4.737463|3.783751|2.467955|2.073290|0.055283|1.885945|2.261975|1.547959|2.778225|1.402022|1.940265|1.571464|2.876896|1.372120|1.287803|3.552831|2.708571|2.329970|2.194435|2.337442|2.726101|2.990300|4.863559|7.406967|6.047834|0.302058|0.500000| |17.587909|8.839061|7.222644|4.738547|3.971315|4.174152|5.580091|20.730602|4.671316|4.912678|3.589399|2.297521|1.973528|0.052723|1.778343|2.163194|1.484408|2.648130|1.359679|1.887344|1.519887|2.790592|1.345768|1.243705|3.470442|2.582833|2.285867|2.162281|2.267248|2.562405|2.766510|4.217174|6.219498|5.142026|0.301425|0.301684|0.500000| |6.986109|8.920598|17.720103|8.947821|5.668686|4.953229|5.650461|27.892581|5.788276|6.970344|4.593898|2.744699|2.346627|0.063069|2.031742|2.464386|1.692311|3.021009|1.542418|2.132016|1.722091|3.145450|1.548004|1.388129|4.203047|3.387112|3.002015|2.810009|2.909646|3.268532|3.567710|5.114926|7.376605|5.906265|0.147979|0.157123|0.220776|0.500000| |4.083189|5.625017|8.887827|17.761970|8.937605|5.636748|4.957011|47.429172|8.337351|13.719629|6.831833|3.657979|3.116412|0.083463|2.541876|3.057992|2.082511|3.694861|1.879807|2.599801|2.124140|3.868867|1.910027|1.648539|5.785626|5.022758|4.472642|3.892652|3.741394|4.060790|4.715124|5.971489|7.648819|6.810186|0.098178|0.100974|0.112606|0.215199|0.500000| |4.098106|5.625683|4.955650|5.633836|8.888769|17.750669|8.938959|47.177645|12.423472|8.066364|7.870415|5.295751|3.849915|0.092906|3.393830|3.746379|2.384952|4.143267|2.084477|2.985666|2.581092|4.904504|1.977371|1.839753|6.494254|4.335756|3.403056|2.823892|2.754204|3.179500|4.081169|6.485685|7.524196|9.749088|0.110034|0.107058|0.096087|0.107574|0.124091|0.500000| |7.028142|8.892242|5.654649|4.953134|5.665550|8.975629|17.713641|27.889321|6.762948|5.720787|4.881841|3.272853|2.619927|0.066948|2.398359|2.787750|1.844970|3.255068|1.651186|2.332120|1.942223|3.635271|1.584698|1.497927|4.458564|3.155336|2.608507|2.320706|2.368922|2.756103|3.272054|5.433032|7.268788|7.542026|0.200754|0.182739|0.141084|0.124133|0.107588|0.216297|0.500000| |2.472430|2.975256|3.006372|3.530485|4.402843|4.324345|3.453701|38.299062|9.048498|7.454850|12.573209|17.644075|8.838816|0.217824|6.841587|6.268784|3.985489|7.381095|3.069523|4.126906|3.662266|6.291941|2.820875|2.631207|10.109037|7.208789|5.292799|4.105143|3.859841|4.423050|6.069773|8.152512|7.777145|13.795048|0.064433|0.068985|0.062731|0.073154|0.092497|0.134136|0.089379|0.500000| |2.595138|3.193503|3.188725|3.825802|5.170427|5.232062|3.876246|49.204529|14.447682|8.488778|12.534137|17.656637|8.829109|0.174192|7.124613|6.455751|3.772098|6.432838|3.043869|4.368221|4.077496|7.569702|2.776066|2.564367|12.037876|5.688902|4.463492|3.429488|3.141946|3.480286|4.588697|6.332411|6.558845|10.115738|0.068970|0.070489|0.065255|0.075980|0.098074|0.179238|0.099985|0.303925|0.500000| |1.878596|2.161233|2.173354|2.468405|2.908806|2.889269|2.444659|25.277845|6.732232|5.457524|6.219866|6.880330|8.805832|0.216890|17.601564|12.564161|7.033487|12.308707|4.618604|6.141434|5.798071|8.966242|3.732580|3.881065|10.126987|3.983505|3.671025|3.083933|2.818235|2.940755|3.449683|4.508587|4.891547|6.806919|0.050240|0.052141|0.048490|0.054615|0.066571|0.089778|0.065498|0.202202|0.174781|0.500000| |1.956499|2.275907|2.278311|2.614605|3.169111|3.176990|2.622195|28.516788|8.478127|5.968201|6.376299|7.010881|8.797730|0.174242|17.620436|12.711414|5.749104|8.702087|4.384669|6.736612|7.437306|13.576233|3.577649|3.560253|12.240661|3.737501|3.422793|2.808208|2.535089|2.646138|3.149382|4.178019|4.605745|6.273354|0.052947|0.053433|0.050289|0.056674|0.069948|0.101939|0.070246|0.169672|0.216768|0.300853|0.500000| |1.396097|1.564835|1.610350|1.808113|2.007492|1.926125|1.692800|17.327649|4.778630|4.223826|3.470171|2.907951|3.698219|0.098089|4.277903|8.289129|5.870814|7.717847|8.782931|26.062932|9.364143|13.094742|6.820438|6.395807|7.230601|2.337556|2.432700|2.167080|1.916301|1.864294|2.029487|2.577797|3.015215|3.551600|0.037989|0.037849|0.037083|0.041795|0.050712|0.057193|0.045249|0.074307|0.079844|0.102567|0.115202|0.500000| |1.370832|1.532569|1.608292|1.810790|1.953834|1.825319|1.619647|16.772723|4.227856|4.255541|3.576755|2.880954|3.710246|0.115612|3.790599|6.653676|6.891503|11.734437|8.818222|7.615778|4.537571|6.391155|17.591291|6.878075|6.751945|2.632464|2.944168|2.768708|2.388315|2.207713|2.300206|2.786404|3.249269|3.722586|0.036618|0.037571|0.036765|0.042300|0.051888|0.052669|0.042758|0.076810|0.072932|0.099161|0.090162|0.138468|0.500000| |1.312044|1.462811|1.530074|1.717268|1.854881|1.741695|1.548334|15.886214|4.118293|4.039553|3.249160|2.604322|3.292894|0.095963|3.442014|6.164007|5.532318|8.314192|8.821143|9.313823|4.879888|7.010354|17.548647|6.848772|6.334720|2.321849|2.545725|2.360500|2.054681|1.927444|2.029017|2.501979|2.944249|3.356982|0.035320|0.035729|0.035224|0.040262|0.049116|0.050440|0.041018|0.068065|0.068132|0.087225|0.086239|0.193987|0.300668|0.500000| |1.485541|1.681855|1.777388|2.035536|2.221518|2.047044|1.786531|19.819304|5.091903|5.086391|4.118943|3.305944|4.473154|0.133688|4.380208|7.917096|7.018028|10.245770|8.781190|9.589089|5.862674|8.183519|17.568295|5.478550|9.075659|2.932981|3.304768|2.962233|2.485536|2.310028|2.468444|2.971439|3.439134|3.975518|0.039730|0.040328|0.039783|0.046436|0.058622|0.059240|0.046788|0.084116|0.084119|0.106063|0.105173|0.177483|0.300373|0.300621|0.500000| |1.302959|1.440821|1.463788|1.613497|1.779967|1.742581|1.558551|14.763869|3.915965|3.526494|3.135828|2.695008|3.303033|0.093004|4.101229|7.606245|6.929435|10.287005|8.802246|9.641448|5.505806|7.605108|5.479839|17.579562|5.574747|2.188031|2.240426|2.062818|1.883262|1.846924|1.975940|2.543249|2.976368|3.542978|0.035324|0.035946|0.034495|0.038114|0.044799|0.051795|0.042186|0.073889|0.072403|0.113729|0.104144|0.162276|0.140519|0.140349|0.122838|0.500000| |1.228659|1.355523|1.390518|1.534448|1.670226|1.613463|1.449102|13.883296|3.651484|3.403376|2.882889|2.389804|2.921163|0.083279|3.355296|6.069991|5.511638|8.345329|8.833291|9.308029|4.739966|6.764313|6.864103|17.555230|5.202006|2.037742|2.138806|1.993419|1.800767|1.735176|1.832617|2.328821|2.749873|3.186313|0.033288|0.033736|0.032773|0.036478|0.043082|0.047356|0.038997|0.064446|0.063867|0.089651|0.085843|0.180729|0.170086|0.204923|0.140336|0.301126|0.500000| |1.278233|1.412516|1.450549|1.602586|1.744388|1.682132|1.509407|14.491358|3.734773|3.535902|3.110807|2.604184|3.209288|0.095411|3.686317|6.556385|6.871082|11.845897|8.830110|7.625099|4.436046|6.217674|6.860930|17.591298|5.439371|2.242313|2.363395|2.224709|2.015493|1.933966|2.028413|2.557070|2.997820|3.499875|0.034413|0.035319|0.034046|0.038024|0.044985|0.049275|0.040545|0.071877|0.067925|0.103047|0.089949|0.133521|0.205679|0.168974|0.140462|0.300307|0.300433|0.500000| |2.148579|2.582429|2.721311|3.328187|4.085316|3.674342|2.903510|45.141449|14.396778|9.801221|8.617448|7.366465|9.769854|0.189594|7.047349|8.128031|4.552650|7.076925|3.886298|5.916476|5.778128|11.055371|3.692675|3.007214|35.592944|4.702911|4.555932|3.454873|2.921414|2.951114|3.560678|4.402177|4.866288|6.148432|0.057474|0.057151|0.056005|0.067394|0.092401|0.111759|0.074006|0.146762|0.204555|0.143279|0.198677|0.109481|0.091715|0.089833|0.120964|0.081524|0.075949|0.077262|0.500000| |2.229597|2.678340|3.031906|3.825047|4.142209|3.359968|2.788843|41.986632|8.255744|12.354141|9.901199|5.703877|6.172088|0.197947|4.164709|5.109880|3.630235|6.612989|3.093224|4.032788|3.289989|5.529661|3.298138|2.533148|11.864240|9.001134|17.768085|8.889720|5.639641|4.959280|5.690379|5.627668|6.143465|6.876849|0.057216|0.060104|0.059708|0.077689|0.117013|0.091475|0.068739|0.136798|0.125570|0.104952|0.101609|0.075604|0.091127|0.079506|0.107770|0.066326|0.064196|0.069995|0.151421|0.500000| |1.999525|2.303106|2.611923|3.069710|3.049573|2.586950|2.298568|25.482245|5.268884|7.289373|5.684597|3.563603|3.686073|0.120335|2.920888|3.753965|2.853804|5.476116|2.524091|3.169815|2.447901|4.069485|2.760095|2.188277|6.522100|5.637199|8.945890|17.731771|8.917651|5.656475|4.984752|4.910356|5.747526|5.680463|0.050856|0.054854|0.054719|0.070169|0.095036|0.068992|0.057553|0.096338|0.083438|0.078711|0.072195|0.060298|0.080636|0.068240|0.085553|0.056964|0.056161|0.062566|0.089298|0.214717|0.500000| 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