Version2.1 2021-01-15T02:29:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCOc1ccc(cc1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CCS(=O)(=O)C)[C@@]([NH2+]2)(CCSC)C(=O)[O-] C43218287 RHF 6-31G(d) (6D,7F) CCCOc1ccc(cc1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CCS(=O)(=O)C)[C@@]([NH2+]2)(CCSC)C(=O)[O-] C01[X(C22H30N2O7S2)] 183 C1 563 CSCC[C@@]1([NH2+][C@H]([C@H]2[C@H]1C(=O)N(C2=O)CCS(=O)(=O)C)c1ccc(cc1)OCCC)C(=O)[O-] CSCC[C@@]1([NH2+][C@H]([C@H]2[C@H]1C(=O)N(C2=O)CCS(=O)(=O)C)c1ccc(cc1)OCCC)C(=O)[O-] CCCOc1ccc(cc1)[C@@H]2[NH2+][C@@](CCSC)([C@H]3[C@H]2C(=O)N(CC[S](C)(=O)=O)C3=O)C([O-])=O InChIKey=KHKUWCZLMDGZQP-MSQSPTIYSA-N InChI=1S/C22H30N2O7S2/c1-4-11-31-15-7-5-14(6-8-15)18-16-17(22(23-18,21(27)28)9-12-32-2)20(26)24(19(16)25)10-13-33(3,29)30/h5-8,16-18,23H,4,9-13H2,1-3H3,(H,27,28)/t16-,17+,18+,22+/m1/s1 InChI=1/C22H30N2O7S2/c1-4-11-31-15-7-5-14(6-8-15)18-16-17(22(23-18,21(27)28)9-12-32-2)20(26)24(19(16)25)10-13-33(3,29)30/h5-8,16-18,23H,4,9-13H2,1-3H3,(H,27,28)/t16-,17+,18+,22+/m1/s1/f/h23H CCCOc1ccc(cc1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CCS(=O)(=O)C)[C@@]([NH2+]2)(CCSC)C(=O)[O-] C01[X(C22H30N2O7S2)] 183 C01 563 CSCC[C@@]1([NH2+][C@H]([C@H]2[C@H]1C(=O)N(C2=O)CCS(=O)(=O)C)c1ccc(cc1)OCCC)C(=O)[O-] CSCC[C@@]1([NH2][C@H]([C@H]2[C@H]1C(=O)N(C2=O)CCS(=O)(=O)C)[C]1[CH][CH][C]([CH][CH]1)OCCC)[C]([O])=O CCCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[NH2][C@@](CCSC)([C@H]3[C@H]2C(=O)N(CC[S](C)(=O)=O)C3=O)C([O])=O InChIKey=MSTISBSPGSFYFJ-MSQSPTIYSA-N InChI=1S/C22H30N2O7S2/c1-4-11-31-15-7-5-14(6-8-15)18-16-17(22(23-18,21(27)28)9-12-32-2)20(26)24(19(16)25)10-13-33(3,29)30/h5-8,16-18H,4,9-13,23H2,1-3H3/t16-,17+,18+,22+/m1/s1 InChI=1/C22H30N2O7S2/c1-4-11-31-15-7-5-14(6-8-15)18-16-17(22(23-18,21(27)28)9-12-32-2)20(26)24(19(16)25)10-13-33(3,29)30/h5-8,16-18H,4,9-13,23H2,1-3H3/t16-,17+,18+,22+/m1/s1 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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| 9.8947 15.8689 22.5461 27.0631 29.0446 33.7909 47.9815 51.1828 53.8959 60.2187 69.7059 77.2690 86.9184 93.9067 107.0858 110.0277 118.9107 136.4950 145.6697 146.7260 166.1621 170.8724 189.7217 194.9493 213.2982 215.4163 217.5082 251.0398 254.3140 266.1044 289.7208 302.6686 321.7881 327.4670 336.2579 348.9049 380.8222 397.9611 398.7264 403.9523 422.9566 454.1432 466.2341 505.1502 525.9393 535.0275 542.2766 570.5314 582.3733 617.5094 624.9678 654.1207 676.2829 689.5789 707.0168 759.2550 764.3367 787.0030 801.1047 811.1986 823.6287 829.7163 830.6635 842.8202 852.6348 861.2580 872.5506 891.4582 912.9479 927.8038 934.4452 945.1593 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 6 6 6 8 6 6 6 6 6 6 6 1 6 1 6 1 6 8 7 6 8 6 6 16 8 8 6 6 7 1 1 6 6 16 6 6 8 8 1 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 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 31.97207 12.00000 12.00000 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 1.00783 1.00783 18145.3933 30524.3717 45130.7960 0.99965 -0.02471 0.00945 0.02472 0.99969 -0.00183 -0.00940 0.00206 0.99995 1 0.00477 0.00284 0.00192 0.09946 0.05912 0.03999 14.24 22.83 32.44 38.94 41.79 48.62 69.03 73.64 77.54 86.64 100.29 111.17 125.06 135.11 154.07 158.31 171.09 196.39 209.59 211.11 239.07 245.85 272.97 280.49 306.89 309.94 312.95 361.19 365.90 382.86 416.84 435.47 462.98 471.15 483.80 502.00 547.92 572.58 573.68 581.20 608.54 653.41 670.81 726.80 756.71 769.79 780.22 820.87 837.91 888.46 899.19 941.13 973.02 992.15 1017.24 1092.40 1099.71 1132.32 1152.61 1167.13 1185.02 1193.78 1195.14 1212.63 1226.75 1239.16 1255.41 1282.61 1313.53 1334.90 1344.46 1359.87 1365.86 1406.32 1410.36 1419.53 1425.11 1467.50 1543.03 1548.58 1551.61 1560.94 1562.55 1582.04 1593.51 1607.00 1615.61 1623.98 1624.94 1630.73 1644.87 1686.04 1689.66 1736.73 1753.13 1757.75 1773.91 1791.05 1795.11 1833.71 1844.97 1874.45 1881.97 1889.97 1902.51 1934.21 1955.40 1998.64 2004.00 2007.19 2030.71 2051.46 2056.38 2081.68 2084.44 2088.65 2102.23 2117.01 2118.37 2131.99 2150.00 2158.07 2169.16 2184.79 2185.97 2190.93 2200.98 2230.37 2244.45 2256.42 2259.64 2279.41 2284.10 2295.97 2299.87 2311.31 2313.44 2326.66 2344.20 2347.98 2356.49 2357.45 2357.94 2366.94 2381.38 2408.89 2450.97 2551.28 2581.08 2615.02 2842.64 2902.72 2985.07 4516.93 4587.32 4603.81 4613.26 4636.11 4639.47 4642.08 4653.86 4660.11 4663.89 4677.61 4683.57 4713.90 4714.63 4720.81 4728.04 4745.01 4752.56 4760.61 4773.37 4776.16 4805.12 4816.74 4817.80 4832.25 4835.18 4853.68 4893.17 4915.24 5395.37 0.552773 0.585317 0.586261 0.481928 -2277.904593 -2277.872050 -2277.871105 -2277.975439 3.499380D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE CCCOc1ccc(cc1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CCS(=O)(=O)C)[C@@]([NH2+]2)(CCSC)C(=O)[O-] C43218287 RHF 6-31G(d) (6D,10F) C1 498.149445 |X|Y|Z| 95.082378 125.926670 33.934311 74.066007 14 6 7 12 2 |36.858105| |12.466134|36.858105| |7.542396|12.551206|36.858105| |5.097991|8.056232|13.512563|73.516695| |3.889020|5.228531|7.973852|25.276415|36.858105| |3.147343|4.088308|5.244289|14.616054|13.674304|36.858105| |2.616927|3.201176|3.980524|9.442504|7.939335|13.841456|36.858105| |2.516342|2.968880|3.771778|8.196591|6.816627|7.899295|13.677214|36.858105| |2.853894|3.335972|4.500140|9.257017|7.929338|6.889673|7.974514|13.723629|36.858105| |3.597291|4.393439|6.685871|14.010764|13.710815|7.929193|6.888839|7.889973|13.748957|36.858105| |2.105423|2.405352|2.914214|6.007978|4.429375|5.038156|7.603863|12.643870|7.519433|5.003657|36.858105| |1.977974|2.268235|2.681040|5.596652|4.003115|4.837067|7.431704|8.954019|5.594286|4.194715|17.616219|0.500000| |1.957651|2.188153|2.614652|5.190771|3.654365|3.924086|5.182267|7.292046|5.908163|4.205631|12.525026|0.247069|36.858105| |2.057319|2.276765|2.759465|5.346842|3.759801|3.807286|4.739806|6.853105|6.596374|4.585848|8.909563|0.174649|17.536207|0.500000| |1.723239|1.896003|2.214085|4.315123|2.924203|3.120808|3.941721|5.040698|4.319990|3.294770|8.043665|0.197655|12.587180|0.248515|36.858105| |1.647966|1.822579|2.102426|4.145958|2.786449|3.065537|3.916613|4.701828|3.847904|3.027965|7.462574|0.221060|8.990274|0.175385|17.426081|0.500000| |1.593414|1.730927|1.991351|3.815944|2.515588|2.642036|3.181879|3.837761|3.478412|2.801498|5.190416|0.134281|8.025400|0.194698|12.586000|0.258288|36.858105| |1.463552|1.572883|1.787859|3.383696|2.188219|2.275429|2.667851|3.128167|2.911871|2.419114|3.997007|0.105707|5.401576|0.140787|7.755034|0.185718|16.127726|73.516695| |1.655809|1.810254|2.081915|4.020391|2.653019|2.811366|3.380680|3.984910|3.570090|2.913506|5.139606|0.134914|8.333850|0.199086|8.304469|0.198178|13.600122|14.807815|53.358707| |1.846187|2.055901|2.402204|4.753053|3.231458|3.509485|4.408577|5.308590|4.475418|3.536498|6.991953|0.179709|12.626571|0.255326|8.103371|0.199225|8.113965|9.770191|18.636785|36.858105| |1.897377|2.132125|2.471514|4.952840|3.335153|3.696832|4.544922|5.021001|4.218043|3.507131|5.793197|0.158221|7.774528|0.180180|5.480352|0.146685|5.494150|7.481069|11.307289|16.067396|73.516695| |1.535176|1.662212|1.878342|3.584968|2.302976|2.420133|2.798418|3.142555|2.898803|2.481109|3.739737|0.101039|5.165991|0.134378|5.152243|0.133678|7.616845|11.842641|17.846671|7.620506|11.719487|36.858105| |1.408158|1.526469|1.700289|3.264082|2.072436|2.216798|2.555126|2.766443|2.500764|2.178187|3.285675|0.093433|4.156259|0.103787|4.373135|0.124839|5.884131|10.011866|10.536772|5.654177|9.468266|12.439212|36.858105| |1.296098|1.390904|1.526377|2.894517|1.798697|1.899782|2.120949|2.248235|2.086244|1.872602|2.543085|0.071763|3.055782|0.079848|3.128182|0.087887|3.921319|7.052184|6.416616|3.875156|6.918476|6.985906|10.672071|388.023441| |1.344138|1.445206|1.579338|2.997852|1.850989|1.954708|2.154861|2.249297|2.095893|1.908123|2.473816|0.069652|2.930732|0.077355|2.851749|0.079510|3.410832|5.874286|5.779060|3.777371|7.203642|5.989991|7.290296|94.242988|73.516695| |1.243813|1.322136|1.450047|2.716993|1.680804|1.748255|1.935726|2.078078|1.967483|1.769880|2.340601|0.064870|2.818451|0.075680|2.947443|0.080777|3.772039|7.189935|5.794961|3.411319|5.870189|6.107298|7.287471|94.280604|13.617857|73.516695| |1.190397|1.277876|1.388349|2.641050|1.628218|1.736059|1.930649|2.007610|1.846219|1.672018|2.264487|0.065385|2.601277|0.067029|2.719821|0.079193|3.230908|5.891261|4.926142|3.138109|5.624374|4.553986|6.795402|76.390467|12.997272|12.997902|36.858105| |1.766360|1.933174|2.273337|4.382191|2.972010|3.092761|3.833270|5.037321|4.560835|3.436610|7.473795|0.172528|8.039764|0.204391|12.556768|0.249521|6.896197|10.009648|6.966284|5.204523|7.146326|3.725925|3.264166|17.943650|4.145767|4.335439|2.254106|36.858105| |1.978288|2.213116|2.653263|5.271852|3.724865|3.980150|5.255187|7.523250|6.138062|4.321654|12.371164|0.250694|8.185162|0.198564|8.209192|0.202864|5.009174|7.250481|5.949389|5.043261|7.356346|3.278183|2.923691|16.394951|3.900285|3.878549|2.084426|12.321880|53.358707| |2.111986|2.349934|2.864789|5.590812|3.968437|4.014506|5.018502|7.364294|7.100167|4.869967|8.929111|0.180659|6.687201|0.188890|6.282967|0.149669|4.330605|6.481416|5.239906|4.375746|6.566836|2.984135|2.628063|15.130080|3.630603|3.624988|1.915474|9.492215|25.196924|0.500000| |1.905614|2.136529|2.522538|5.046544|3.499647|3.833839|5.004059|6.348294|5.107462|3.876542|8.988074|0.235000|6.046513|0.145596|6.429071|0.181425|4.260880|6.430524|5.107409|4.239020|6.452718|2.923492|2.702297|15.349280|3.646951|3.619986|1.995480|8.833248|25.776955|0.319128|0.500000| |1.583585|1.717975|1.976896|3.781900|2.489732|2.604109|3.125778|3.778946|3.451970|2.782400|5.048466|0.132514|5.063283|0.129146|7.427332|0.197126|5.366054|8.964050|5.466002|3.889632|5.663205|3.161437|2.934858|16.535063|3.763311|4.038863|2.148755|12.488862|10.171122|0.175409|0.204847|36.858105| |1.581324|1.700434|1.949859|3.677612|2.386902|2.443457|2.836580|3.367559|3.222683|2.677269|4.086550|0.106143|3.883727|0.104844|4.841291|0.127682|3.845580|6.606334|4.222810|3.071334|4.661894|2.559451|2.382720|13.991110|3.231931|3.452465|1.834943|7.422511|8.165997|0.163633|0.174829|12.442854|36.858105| |1.397291|1.493758|1.676217|3.153371|1.998654|2.065402|2.348403|2.645168|2.508294|2.171294|3.102143|0.084895|2.959973|0.078717|3.599299|0.101256|3.083297|5.512840|3.486591|2.502458|3.910659|2.202511|2.126491|12.771882|2.935149|3.161616|1.722109|4.592261|5.494753|0.107601|0.122865|6.958178|10.489042|388.023441| |1.383034|1.461510|1.630183|3.017603|1.883025|1.906067|2.106941|2.350221|2.306439|2.050317|2.617580|0.070426|2.483719|0.068060|2.848968|0.078023|2.503629|4.466716|2.925598|2.122845|3.378219|1.884375|1.803136|11.097059|2.583613|2.766951|1.492537|3.565221|4.504151|0.093557|0.098542|4.575348|6.859075|74.887293|36.858105| |1.841605|1.983078|2.353852|4.399791|2.952348|2.913171|3.428436|4.535775|4.685282|3.573992|5.633991|0.125599|6.391685|0.206535|7.378722|0.150966|5.691953|8.859260|6.121104|4.481262|6.360765|3.455598|2.915391|16.696873|3.903828|4.141154|2.061462|12.089409|10.512881|0.238840|0.162655|7.393755|6.376879|28.546715|3.447737|36.858105| |2.041048|2.199938|2.662636|4.931065|3.343810|3.191206|3.681615|4.982659|5.629242|4.231076|5.551742|0.120882|5.549884|0.183877|5.504067|0.122591|4.322051|6.760948|5.088921|3.949530|5.883341|2.974103|2.542318|14.924460|3.561269|3.677484|1.858460|8.080282|10.380585|0.301004|0.163223|5.694812|5.691549|26.274826|3.379741|15.358768|73.516695| |1.704228|1.812498|2.118373|3.908935|2.562237|2.522360|2.903025|3.662728|3.785291|3.038775|4.419834|0.103886|5.381917|0.173845|6.474205|0.134932|6.058311|10.267816|6.263393|4.222998|6.009964|3.656550|3.034347|17.541068|4.041434|4.463785|2.138478|8.124304|7.287909|0.154891|0.122180|6.227399|5.357673|26.391614|3.217473|15.769208|15.098530|73.516695| |17.538738|8.760580|6.815330|8.307477|3.722141|3.004672|2.541043|2.483732|2.848505|3.566194|2.089619|0.054275|1.935425|0.056711|1.718587|0.045530|1.582069|2.591764|2.214000|1.802570|3.254473|1.501172|1.376051|8.980719|2.311999|2.164546|1.161432|1.785456|2.721284|0.059892|0.053625|1.608006|1.624018|10.196799|1.433258|1.876592|3.734490|3.078918|0.500000| |17.539972|8.761401|6.815704|8.307043|3.727098|3.011031|2.546345|2.488319|2.852430|3.568308|2.094694|0.054315|1.981159|0.058387|1.736519|0.045839|1.620509|2.647649|2.304555|1.882804|3.446840|1.578232|1.437793|9.450328|2.459527|2.273672|1.212501|1.768702|2.666851|0.058113|0.051932|1.576581|1.566231|9.803948|1.361090|1.861520|3.655148|3.085402|0.301439|0.500000| |17.569050|8.803488|5.495337|7.486787|3.300775|2.791837|2.349399|2.239365|2.480437|3.026084|1.905100|0.050257|1.778132|0.051489|1.580447|0.042257|1.470001|2.413078|2.079302|1.692312|3.101922|1.427189|1.319730|8.698912|2.258763|2.086788|1.130355|1.613452|2.442472|0.052751|0.048342|1.460747|1.458942|9.267969|1.291837|1.670161|3.257280|2.764471|0.302064|0.302084|0.500000| |8.823064|17.552088|8.947461|13.132689|4.927580|4.046044|3.158761|2.876688|3.153349|4.044280|2.345634|0.062157|2.101997|0.060037|1.841496|0.049595|1.670135|2.704560|2.360176|1.964151|3.607037|1.588437|1.472063|9.521787|2.462076|2.259640|1.240475|1.889785|2.966122|0.064052|0.059252|1.697399|1.690519|10.644101|1.469282|1.917272|3.778145|3.102719|0.209985|0.172497|0.211993|0.500000| |8.823194|17.553960|8.948782|13.130818|4.939115|4.061491|3.168918|2.883837|3.158756|4.047527|2.352820|0.062219|2.160610|0.062025|1.863500|0.049993|1.715275|2.767872|2.470090|2.068584|3.872582|1.679969|1.547887|10.083175|2.641319|2.383799|1.302855|1.870124|2.896538|0.061904|0.057007|1.660826|1.626061|10.202436|1.392321|1.901368|3.696695|3.109403|0.172491|0.210016|0.211985|0.303429|0.500000| |6.853897|8.836690|17.543913|16.519790|7.104493|4.797828|3.822010|3.756439|4.613396|6.786108|2.931017|0.073946|2.709340|0.080920|2.268118|0.059162|2.065732|3.291767|2.968326|2.516567|4.620466|1.977139|1.767894|11.321739|2.943976|2.696119|1.433017|2.303951|3.596868|0.079302|0.068613|1.981612|1.938111|11.775897|1.604439|2.422641|4.851986|3.912437|0.168210|0.202831|0.140325|0.174169|0.213208|0.500000| |6.856729|8.837778|17.540960|16.515945|7.067409|4.770679|3.803167|3.739891|4.595891|6.769709|2.916659|0.073831|2.595193|0.076608|2.228268|0.058494|1.987484|3.185712|2.781302|2.333351|4.184056|1.831146|1.656355|10.536842|2.699573|2.518733|1.350476|2.341202|3.733701|0.084015|0.072667|2.045085|2.051088|12.476404|1.726721|2.456036|5.042418|3.898983|0.202924|0.168289|0.140361|0.213156|0.174189|0.300763|0.500000| |3.112679|4.115077|4.862590|13.501525|8.951333|17.745048|8.902812|5.619802|4.962974|5.656194|4.101809|0.114726|3.321495|0.088568|2.737167|0.076072|2.366579|3.673824|3.436483|3.086710|5.882147|2.222079|2.074957|12.827917|3.320160|2.939512|1.669592|2.690083|4.562823|0.092587|0.091936|2.331376|2.198151|13.542824|1.764845|2.519868|4.828406|3.948591|0.081328|0.081524|0.078358|0.116678|0.117251|0.120636|0.119968|0.500000| |2.332530|2.812191|3.330680|7.638817|5.656109|8.997796|17.699543|8.883828|5.654114|4.958940|7.055732|0.229695|4.916515|0.118467|3.912219|0.113511|3.171265|4.741436|4.604159|4.387343|8.191552|2.818821|2.649519|15.535949|3.937714|3.498151|2.019525|3.690427|6.706424|0.123640|0.136650|3.102893|2.769573|16.692644|2.073638|3.169019|5.843579|4.845467|0.062802|0.062950|0.059207|0.078108|0.078393|0.088809|0.088373|0.215773|0.500000| |2.654971|2.983810|3.911523|7.475592|5.658050|4.960097|5.647673|8.879052|17.705909|8.984923|6.907212|0.139635|6.156215|0.214037|4.640173|0.109405|3.747723|5.596466|5.074916|4.480924|7.158452|2.998408|2.535948|15.021061|3.730301|3.596517|1.852415|5.138185|8.794612|0.227474|0.141728|3.752295|3.530659|18.918111|2.458047|5.865217|13.601863|8.155045|0.074615|0.074652|0.064347|0.078053|0.078098|0.114030|0.113885|0.107686|0.123849|0.500000| |3.997152|4.663452|7.395819|12.482946|8.860420|5.630058|4.964952|5.645909|8.978704|17.774038|4.093222|0.096514|3.654646|0.113812|2.967882|0.075118|2.590084|4.046336|3.634434|3.132810|5.484204|2.315092|2.025581|12.568047|3.201159|3.005181|1.575435|3.135489|5.105711|0.119603|0.093815|2.581890|2.533354|14.691603|1.988307|3.405575|7.282486|5.248984|0.112509|0.112363|0.090881|0.115387|0.115238|0.224934|0.226086|0.124080|0.107704|0.219167|0.500000| |1.600462|1.735511|1.959529|3.738180|2.390619|2.501589|2.850358|3.154241|2.941352|2.559136|3.591332|0.096410|4.826163|0.129392|4.397147|0.114023|5.709222|8.799531|12.599884|7.355383|13.129307|17.655556|8.831007|46.673513|11.937152|9.863252|4.241356|3.328500|4.165446|0.078654|0.075861|2.803572|2.331483|14.288545|1.749131|3.165697|5.005603|5.850745|0.043172|0.045963|0.041312|0.045755|0.049095|0.057816|0.052520|0.063966|0.079154|0.083486|0.066410|0.500000| |1.476758|1.582047|1.782726|3.354777|2.136074|2.205663|2.510924|2.839644|2.695650|2.325436|3.330098|0.088437|4.497399|0.123382|4.692057|0.118238|7.175272|12.858417|12.576491|5.791156|8.845658|17.658180|8.837488|46.094773|9.457722|12.100959|4.257376|3.576342|4.157160|0.078741|0.075705|3.091551|2.535788|15.565210|1.886864|3.460786|5.234187|6.809662|0.040295|0.042299|0.038161|0.041950|0.044210|0.052262|0.048606|0.056278|0.069418|0.079027|0.061252|0.300554|0.500000| |1.348110|1.456921|1.620826|3.103357|1.968898|2.103349|2.431246|2.648635|2.394502|2.076918|3.202552|0.091603|3.986634|0.099030|4.535988|0.132710|6.274056|11.729686|9.442349|4.982368|7.929726|8.813023|17.598904|57.573570|9.674752|11.975492|6.526412|3.406452|4.027882|0.073372|0.076751|3.170151|2.535156|16.295189|1.912705|2.987790|4.555687|5.589445|0.036794|0.038094|0.035131|0.039224|0.040800|0.046529|0.044209|0.054686|0.070198|0.067991|0.053798|0.173391|0.213932|0.500000| |1.443276|1.578305|1.755499|3.412229|2.172690|2.368835|2.755530|2.919115|2.574924|2.247805|3.464646|0.101705|4.249662|0.102662|4.309465|0.128514|5.263295|8.445442|9.544770|5.949951|10.714710|8.800314|17.594989|57.707017|12.205337|9.670169|6.415959|3.212307|4.066167|0.073746|0.077519|2.880240|2.342777|14.916999|1.776320|2.803675|4.420409|5.036311|0.039029|0.040777|0.037617|0.042404|0.044659|0.050449|0.047234|0.062005|0.081016|0.071083|0.057382|0.211377|0.173310|0.297903|0.500000| |1.213657|1.310512|1.421386|2.724953|1.680836|1.812439|2.021334|2.073428|1.883270|1.708818|2.334132|0.068457|2.639776|0.067078|2.723966|0.080756|3.139061|5.557880|4.844691|3.204864|5.881305|4.297386|6.375292|57.185840|12.027273|9.636105|17.622494|2.251348|2.885258|0.053784|0.056737|2.141254|1.827194|12.206386|1.484665|2.032038|3.280941|3.689813|0.032809|0.034238|0.032048|0.035425|0.037231|0.040603|0.038270|0.048712|0.059444|0.051926|0.044423|0.113618|0.106912|0.164785|0.192578|0.500000| |1.136650|1.214134|1.310752|2.478812|1.514962|1.604699|1.762323|1.823309|1.695076|1.551813|2.022820|0.058013|2.296981|0.060065|2.375513|0.068367|2.778350|5.083542|4.193332|2.723672|4.923717|3.818554|5.097351|58.333351|11.889337|11.863936|17.604824|2.012067|2.549067|0.048301|0.049900|1.924474|1.669864|11.207791|1.382628|1.869179|3.023309|3.454573|0.030779|0.032214|0.030078|0.032717|0.034445|0.037625|0.035385|0.043066|0.050939|0.047260|0.040870|0.102215|0.102217|0.135263|0.134127|0.299124|0.500000| |1.157744|1.240625|1.349577|2.563337|1.583134|1.685784|1.882480|1.971110|1.812494|1.633215|2.249067|0.065017|2.576650|0.066225|2.779092|0.081573|3.324332|6.258601|4.845205|3.029194|5.272142|4.323412|6.360308|57.202604|9.635737|12.052478|17.624437|2.316090|2.871428|0.053681|0.056376|2.250367|1.913152|12.905111|1.560184|2.103514|3.342353|3.903338|0.031510|0.032680|0.030525|0.033551|0.034965|0.038566|0.036675|0.044919|0.054697|0.050805|0.042799|0.107115|0.115623|0.195768|0.160445|0.296369|0.299075|0.500000| |1.542997|1.685357|1.924373|3.727558|2.448160|2.624382|3.186222|3.719610|3.262981|2.664702|5.028515|0.142815|4.792036|0.116166|6.832781|0.215047|4.961326|8.210543|5.269759|3.818260|5.667346|3.081206|2.966588|16.616063|3.778351|3.991233|2.205164|8.866291|9.455296|0.153362|0.215095|17.494057|8.798239|48.048062|4.274584|5.425790|8.075026|8.352269|0.043346|0.042467|0.039719|0.046549|0.045474|0.053179|0.054934|0.066021|0.090620|0.094789|0.067826|0.075983|0.081947|0.089640|0.082632|0.061781|0.054559|0.064381|0.500000| |1.484556|1.597297|1.822698|3.453735|2.243828|2.330223|2.748236|3.264437|3.037698|2.497659|4.233807|0.112019|4.592611|0.119518|6.920726|0.180634|5.828965|10.720971|5.623194|3.757998|5.454460|3.322528|3.097624|17.456659|3.896908|4.340809|2.263933|9.057944|7.522193|0.135855|0.146517|17.591340|8.872812|45.216548|4.273582|6.656406|8.743988|11.689575|0.041785|0.041279|0.038179|0.043658|0.043087|0.051144|0.052113|0.058498|0.076007|0.092173|0.065214|0.080122|0.092568|0.095327|0.082348|0.061819|0.056208|0.066718|0.302926|0.500000| |1.576581|1.677823|1.925414|3.575508|2.303623|2.309500|2.633110|3.145275|3.128536|2.622827|3.702231|0.093814|3.668292|0.103329|4.462117|0.112500|3.735044|6.556296|4.101520|2.937174|4.460444|2.517326|2.306193|13.710951|3.169467|3.431337|1.780162|6.621447|7.033449|0.150225|0.140228|8.857107|17.615222|56.349171|6.642991|7.009735|11.045551|11.056664|0.045144|0.043614|0.040335|0.046059|0.044450|0.053591|0.056510|0.057624|0.070364|0.097868|0.070300|0.063892|0.070555|0.067891|0.062144|0.048820|0.045259|0.051483|0.173713|0.219241|0.500000| |1.694786|1.833546|2.117877|4.013997|2.623919|2.680233|3.111217|3.707715|3.561910|2.952832|4.366123|0.112325|3.879378|0.105085|4.509872|0.119625|3.495268|5.821576|3.995419|3.014437|4.643344|2.420031|2.246814|13.267960|3.108584|3.244179|1.740435|6.854846|9.164046|0.194907|0.209114|8.740755|17.558599|56.472592|6.413023|6.016431|10.795271|8.439823|0.048580|0.046319|0.043270|0.050917|0.048349|0.057887|0.062498|0.066513|0.083440|0.107448|0.077152|0.062254|0.065821|0.065333|0.062165|0.048501|0.044141|0.049939|0.203025|0.173246|0.302773|0.500000| |1.378377|1.446242|1.615514|2.961946|1.843917|1.844598|2.027013|2.281507|2.278971|2.028970|2.526864|0.066961|2.450080|0.068315|2.803269|0.075125|2.509282|4.524592|2.921211|2.099594|3.330798|1.890489|1.791096|11.080535|2.577678|2.788617|1.478743|3.508809|4.313889|0.091215|0.091323|4.368299|6.423386|56.048338|17.604943|3.577595|6.218464|6.090857|0.039754|0.037864|0.035710|0.040166|0.038232|0.044462|0.047618|0.047283|0.054922|0.068477|0.055243|0.048754|0.053139|0.052712|0.048580|0.040606|0.038156|0.042917|0.108466|0.117583|0.200059|0.160620|0.500000| |1.461160|1.547251|1.729731|3.202632|1.997991|2.015051|2.214962|2.463235|2.431362|2.174546|2.692093|0.072168|2.489666|0.068414|2.783520|0.076115|2.405249|4.210134|2.853336|2.108319|3.376973|1.830428|1.743883|10.737174|2.522223|2.660156|1.440707|3.510505|4.665283|0.098925|0.103663|4.296041|6.421580|55.942465|17.596780|3.413318|6.196063|5.498737|0.042267|0.039734|0.037842|0.043421|0.040705|0.046942|0.051297|0.051753|0.060189|0.071602|0.058593|0.047604|0.050555|0.050880|0.048064|0.040001|0.037116|0.041550|0.112673|0.106976|0.168514|0.192346|0.299097|0.500000| 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