Version2.0 2020-07-19T12:44:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 09-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2c(c1)c(c[nH]2)CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)[C@@H]5CSc6c5cccc6 C39656130 RHF 6-31G(d) (6D,7F) Cc1ccc2c(c1)c(c[nH]2)CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)[C@@H]5CSc6c5cccc6 C01[X(C29H35N4O2S1)] 207 C1 614 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@@H]1CSc2c1cccc2)NCCc1c[nH]c2c1cc(C)cc2 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@@H]1CSc2c1cccc2)NCCc1c[nH]c2c1cc(C)cc2 Cc1ccc2[nH]cc(CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)[C@@H]5CSc6ccccc56)c2c1 InChIKey=YZMCIWNYKUKMEE-RPWUZVMVSA-O InChI=1S/C29H34N4O2S/c1-19-6-7-25-22(14-19)20(15-32-25)8-11-31-27(34)24-16-33(18-29(24)9-12-30-13-10-29)28(35)23-17-36-26-5-3-2-4-21(23)26/h2-7,14-15,23-24,30,32H,8-13,16-18H2,1H3,(H,31,34)/p+1/t23-,24+/m1/s1 InChI=1/C29H34N4O2S/c1-19-6-7-25-22(14-19)20(15-32-25)8-11-31-27(34)24-16-33(18-29(24)9-12-30-13-10-29)28(35)23-17-36-26-5-3-2-4-21(23)26/h2-7,14-15,23-24,30,32H,8-13,16-18H2,1H3,(H,31,34)/p+1/t23-,24+/m1/s1/fC29H35N4O2S/h30-31H/q+1 Cc1ccc2c(c1)c(c[nH]2)CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)[C@@H]5CSc6c5cccc6 C01[X(C29H35N4O2S1)] 207 C01 614 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@@H]1CSc2c1cccc2)NCCc1c[nH]c2c1cc(C)cc2 C[C]1[CH][CH][C]2[C]([CH]1)[C](=CN2)CC[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C@@H]1CS[C]2[C]1[CH][CH][CH][CH]2 C[C]1[CH][CH][C]2NC=C(CCNC(=O)[C@@H]3CN(CC34CC[NH2]CC4)C(=O)[C@@H]5CS[C]6[CH][CH][CH][CH][C]56)[C]2[CH]1 InChIKey=PGNMSMQGHQWBQF-RPWUZVMVSA-N InChI=1S/C29H35N4O2S/c1-19-6-7-25-22(14-19)20(15-32-25)8-11-31-27(34)24-16-33(18-29(24)9-12-30-13-10-29)28(35)23-17-36-26-5-3-2-4-21(23)26/h2-7,14-15,23-24,32H,8-13,16-18,30H2,1H3,(H,31,34)/t23-,24+/m1/s1 InChI=1/C29H35N4O2S/c1-19-6-7-25-22(14-19)20(15-32-25)8-11-31-27(34)24-16-33(18-29(24)9-12-30-13-10-29)28(35)23-17-36-26-5-3-2-4-21(23)26/h2-7,14-15,23-24,32H,8-13,16-18,30H2,1H3,(H,31,34)/t23-,24+/m1/s1/f/h31H 3863.0449955036 -1883.4441862 1-A 32110.6587 134 480 614 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.01630 -20.63092 -20.62054 -15.86203 -15.69418 -15.68515 -15.65873 -11.45685 -11.45165 -11.45031 -11.44358 -11.39305 -11.39087 -11.37761 -11.37551 -11.37477 -11.36659 -11.34380 -11.34354 -11.34143 -11.33583 -11.33145 -11.32512 -11.32389 -11.31543 -11.31446 -11.31354 -11.31349 -11.30851 -11.28203 -11.28112 -11.28061 -11.27875 -11.27654 -11.27519 -11.26681 -9.02643 -6.70908 -6.70809 -6.70584 -1.49901 -1.49688 -1.49295 -1.37593 -1.35717 -1.33594 -1.26609 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12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 8280.1505 53418.1147 56598.3815 0.99998 0.00298 -0.00468 -0.00292 0.99991 0.01282 0.00472 -0.01280 0.99991 1 0.01046 0.00162 0.00153 0.21796 0.03379 0.03189 3.10 16.49 31.45 35.26 46.26 61.88 75.57 92.88 95.80 107.01 121.35 123.74 172.57 203.17 215.50 222.34 234.88 250.06 262.65 286.07 298.95 324.66 336.08 353.20 361.54 384.79 419.44 449.49 471.57 503.18 506.19 532.43 550.56 571.43 571.56 579.17 612.65 668.41 680.57 685.90 696.88 699.66 717.53 740.64 745.31 766.48 779.53 783.00 796.10 837.28 908.32 931.13 933.65 968.96 1008.19 1032.57 1064.73 1105.92 1110.48 1147.59 1151.53 1180.05 1186.21 1209.67 1217.32 1221.91 1227.16 1246.90 1257.89 1260.71 1289.86 1291.47 1307.28 1356.87 1367.53 1371.18 1388.63 1413.46 1419.33 1429.10 1441.89 1509.51 1512.98 1538.17 1542.35 1549.16 1551.72 1568.33 1576.68 1584.86 1602.47 1610.10 1622.81 1628.83 1630.55 1637.07 1659.98 1664.12 1675.73 1679.76 1687.64 1695.03 1705.29 1724.47 1745.12 1786.60 1789.24 1801.55 1809.94 1833.57 1848.08 1869.80 1880.04 1897.82 1908.69 1911.28 1930.24 1937.74 1942.24 1962.80 1964.74 1977.42 1995.51 1995.99 2030.13 2034.99 2056.53 2063.94 2071.70 2083.82 2088.88 2092.08 2096.22 2116.49 2122.02 2143.73 2163.75 2183.33 2197.46 2224.03 2228.33 2242.55 2244.91 2256.48 2258.99 2270.33 2272.12 2277.60 2322.86 2323.43 2346.02 2346.12 2357.71 2360.65 2362.09 2365.85 2370.19 2374.15 2391.38 2392.33 2400.76 2419.76 2429.72 2471.43 2509.45 2551.20 2574.34 2581.66 2626.18 2634.02 2732.88 2810.19 4589.45 4591.79 4600.09 4604.93 4621.40 4638.72 4660.58 4670.76 4679.03 4679.28 4696.20 4708.99 4710.12 4711.24 4721.16 4723.95 4740.03 4751.77 4760.77 4775.92 4796.58 4804.90 4815.20 4816.64 4825.55 4826.89 4851.12 4856.46 4867.44 4886.12 4938.24 5261.18 5362.71 5584.34 5639.28 0.652552 0.683343 0.684287 0.584326 -1882.791634 -1882.760844 -1882.759899 -1882.859860 3.352708D-04 MUNgauss RevisionA2.0 retrievium 19-Jul-2020 DUDE Cc1ccc2c(c1)c(c[nH]2)CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)[C@@H]5CSc6c5cccc6 C39656130 RHF 6-31G(d) (6D,10F) C1 503.248073 |X|Y|Z| 40.197200 57.577753 164.861953 72.530998 33 6 7 16 28 4 1 |36.858105| |12.600826|36.858105| |7.546193|13.494286|36.858105| |5.009641|7.817175|13.890138|36.858105| |4.447742|6.872642|8.048139|13.655090|36.858105| |5.005810|7.917790|6.888762|7.815237|13.649217|36.858105| |7.562927|13.855182|7.926774|6.770906|7.893370|13.582442|36.858105| |3.709822|4.992158|4.554496|5.261992|8.344913|13.166000|7.263588|36.858105| |3.159683|4.159441|4.192049|5.295663|8.552081|8.511226|5.253637|14.090453|36.858105| |3.381478|4.620958|5.159162|7.582212|13.895687|8.525607|5.358620|8.528591|13.928394|53.358707| |2.991897|3.917460|4.540664|6.637988|9.024451|5.964425|4.271521|5.983851|9.056676|26.120095|0.500000| |3.306268|4.062671|3.546472|3.794310|5.088908|7.218255|5.718967|12.692390|7.466483|7.028351|0.115219|36.858105| |3.195113|3.764727|3.251266|3.371648|4.250554|5.693152|5.072495|7.566730|5.427968|5.712027|0.097373|12.455960|36.858105| |2.757787|3.071778|2.666166|2.708678|3.244441|4.087015|3.896845|5.020351|3.988070|4.388143|0.077891|7.767102|13.026227|53.358707| |2.560360|2.754652|2.402479|2.401013|2.774295|3.368815|3.341762|3.850304|3.212217|3.710521|0.067252|5.122538|7.761919|19.431299|36.858105| |2.627849|2.804882|2.451422|2.430886|2.766722|3.313684|3.338103|3.638365|3.077764|3.653678|0.066493|4.470009|6.833065|11.597534|15.738143|73.516695| |2.216164|2.326945|2.053651|2.043236|2.312751|2.729675|2.735229|3.065495|2.647105|3.112465|0.057453|3.934139|4.989155|10.674538|12.465227|14.166876|36.858105| |2.308200|2.384332|2.076041|2.037411|2.286768|2.721687|2.796802|2.992877|2.550969|3.030372|0.055815|3.822606|4.616479|9.342436|9.065874|11.542659|17.495516|0.500000| |1.981096|2.102623|1.891983|1.912924|2.176505|2.521108|2.457120|2.903642|2.581384|3.001226|0.055962|3.730718|4.349383|8.763278|7.314670|9.335756|12.403381|0.247804|36.858105| |1.760139|1.837173|1.667226|1.675744|1.870595|2.123702|2.095153|2.378643|2.157172|2.570173|0.048539|2.906513|3.299261|5.970905|5.101707|7.429312|8.133735|0.191844|13.082240|53.358707| |1.767115|1.816500|1.640317|1.629646|1.796688|2.037707|2.048839|2.227227|2.009823|2.434112|0.045989|2.663870|3.093182|5.444381|5.004262|7.819822|8.037150|0.199458|7.869048|17.853102|36.858105| |1.980572|2.045881|1.830556|1.814141|2.011918|2.311005|2.332480|2.525452|2.244150|2.706537|0.050685|3.049084|3.768015|6.830236|7.300859|11.779077|12.303724|0.248099|7.842486|11.028374|12.348800|36.858105| |2.062716|2.081231|1.845128|1.796639|1.958943|2.248730|2.335230|2.375954|2.098437|2.583930|0.048394|2.785855|3.419775|5.772453|5.916513|11.029172|7.477382|0.201179|5.016282|6.984269|7.411457|12.375713|36.858105| |1.832457|1.836362|1.654455|1.613044|1.735479|1.948894|2.015956|2.037137|1.838739|2.298397|0.043542|2.314723|2.767592|4.411029|4.177371|8.069525|4.856540|0.128723|3.824513|5.646724|5.866575|7.424662|12.510904|36.858105| |1.767652|1.795612|1.638457|1.614606|1.741569|1.934725|1.968854|2.036488|1.863531|2.330004|0.044347|2.288992|2.768963|4.312370|4.059578|8.189592|4.409146|0.109447|3.626655|5.228616|4.989881|6.478166|7.731260|12.663674|53.358707| |1.645722|1.663464|1.529748|1.506775|1.611718|1.770935|1.802830|1.850198|1.709804|2.157755|0.041332|2.048397|2.429639|3.698219|3.345555|6.655603|3.585060|0.091187|3.077824|4.486454|4.148292|4.895478|5.691268|9.156400|25.691173|0.500000| |1.892561|1.927128|1.754682|1.726521|1.862673|2.073806|2.114960|2.171341|1.979262|2.480595|0.047064|2.424863|2.993155|4.566379|4.343207|9.386036|4.376969|0.108137|3.504628|4.796318|4.341935|5.926236|7.182696|9.210291|25.639839|0.327313|0.500000| |1.692683|1.747012|1.605787|1.604053|1.750423|1.940041|1.934986|2.088499|1.928974|2.380079|0.045400|2.378245|2.871318|4.575798|4.288416|8.183765|4.848708|0.113053|4.265777|6.344348|5.909333|7.410658|6.483566|7.636258|17.227955|0.254339|0.255707|36.858105| |1.865559|1.950957|1.776502|1.783247|1.979959|2.233852|2.208936|2.458846|2.237181|2.702561|0.051010|2.899374|3.622388|6.160113|6.243349|11.307649|7.446397|0.152695|6.192834|8.501346|7.511194|12.304645|7.512882|6.474712|10.501404|0.157917|0.198945|12.507125|36.858105| |1.598641|1.668691|1.530662|1.545997|1.718146|1.923389|1.884875|2.152686|1.987629|2.380273|0.045359|2.582191|2.806947|4.821608|3.835363|5.778396|5.241499|0.134288|7.833510|19.002267|7.535000|5.168260|3.808563|3.311966|4.250632|0.077437|0.079772|3.733432|4.513851|36.858105| |1.588341|1.673357|1.543321|1.571606|1.757987|1.961406|1.897501|2.225323|2.072878|2.461560|0.047002|2.680432|2.829392|4.796495|3.607036|5.383294|4.597161|0.118615|7.080771|11.654727|5.299527|4.199436|3.216261|2.802621|3.665790|0.067434|0.070401|3.170702|3.828063|15.906057|73.516695| |1.447933|1.494278|1.377986|1.384742|1.518262|1.679956|1.661152|1.844613|1.717947|2.093013|0.040181|2.152052|2.324388|3.832468|3.073218|4.859080|3.997067|0.106410|4.991119|10.506241|6.435270|4.316604|3.456474|3.208178|4.078229|0.076425|0.074833|3.522152|3.871473|12.506664|14.181744|36.858105| |1.472253|1.505938|1.381395|1.377716|1.502562|1.668148|1.668230|1.811810|1.674666|2.052500|0.039318|2.107626|2.296878|3.789647|3.105356|4.967726|4.111832|0.112643|4.754509|10.022426|7.482359|4.662076|3.859915|3.620204|4.416861|0.082732|0.079705|3.710029|3.976038|8.870305|10.571267|17.532016|0.500000| |1.355773|1.395902|1.293414|1.300340|1.419213|1.559498|1.541806|1.704836|1.599081|1.959128|0.037792|1.966969|2.066214|3.325886|2.575853|4.094191|3.192059|0.087846|3.889679|6.962065|4.380723|3.276439|2.777105|2.595742|3.300387|0.062937|0.061714|2.744691|2.968040|7.523152|11.933343|12.423030|0.248200|36.858105| |1.214543|1.243516|1.160649|1.165412|1.259702|1.368815|1.356764|1.479100|1.400395|1.737187|0.033740|1.671615|1.758740|2.757687|2.148415|3.519429|2.569320|0.070387|2.950846|5.045476|3.491842|2.735360|2.416402|2.367345|3.051589|0.059708|0.056682|2.509793|2.573431|4.690752|7.552630|7.124641|0.177843|10.442833|388.023441| |1.232770|1.269224|1.187562|1.197498|1.298666|1.409127|1.388316|1.530693|1.454633|1.799259|0.034964|1.730871|1.851638|2.910475|2.303575|3.806265|2.755679|0.072941|3.185586|5.584183|3.888033|3.038708|2.613672|2.610061|3.474295|0.068150|0.063729|2.978495|2.994159|5.117869|7.926472|7.863666|0.183631|7.470738|76.457673|36.858105| |1.346464|1.392706|1.296327|1.308603|1.429633|1.563993|1.537292|1.713509|1.617251|1.982136|0.038308|1.965973|2.134469|3.431204|2.760079|4.499387|3.413735|0.088155|4.090297|7.765798|5.198057|3.836668|3.127119|3.059223|4.084551|0.078257|0.074280|3.649660|3.785009|7.451338|10.382374|12.502343|0.248878|7.836174|51.180123|13.685408|36.858105| |1.360149|1.414383|1.321387|1.339670|1.466777|1.599459|1.562467|1.758558|1.668641|2.042905|0.039534|2.009930|2.217447|3.542749|2.888372|4.788684|3.491017|0.086824|4.112111|7.421848|5.103376|4.048413|3.234136|3.227810|4.548131|0.087230|0.082296|4.326951|4.376169|6.171115|9.029293|7.284366|0.170364|5.088711|34.213030|7.948500|13.777817|36.858105| |1.254724|1.303128|1.227267|1.246513|1.355955|1.462452|1.426575|1.596566|1.531493|1.892833|0.036884|1.792178|1.963966|3.051120|2.459322|4.176822|2.841526|0.071546|3.208251|5.335755|3.819125|3.260907|2.747941|2.836268|4.106073|0.081467|0.074908|3.807354|3.625768|4.278082|6.752608|4.940214|0.123147|3.997816|29.938597|6.900691|7.939742|13.713807|36.858105| |1.162099|1.201082|1.134367|1.149795|1.243089|1.334087|1.305963|1.446047|1.391426|1.731914|0.033874|1.609327|1.738007|2.669515|2.122225|3.609296|2.430768|0.062765|2.714885|4.451461|3.207122|2.733257|2.385403|2.474110|3.495990|0.070417|0.064256|3.069324|2.918448|3.659033|5.914862|4.445735|0.112498|3.948774|33.255112|7.981157|6.871236|7.927816|13.760083|36.858105| |1.152559|1.186792|1.117618|1.129272|1.219480|1.312360|1.290111|1.419734|1.360476|1.693530|0.033078|1.585297|1.695501|2.617772|2.066658|3.475009|2.399910|0.063153|2.704357|4.512669|3.220993|2.658847|2.335936|2.389302|3.263322|0.065264|0.060080|2.789362|2.715275|3.872676|6.246080|5.105935|0.127897|4.886954|48.115777|13.782521|7.889601|6.840732|7.915533|13.726813|36.858105| |17.538436|8.826074|6.712930|4.597988|3.987111|4.293262|5.887026|3.294206|2.881107|4.231190|0.077764|2.953823|2.949296|3.487979|2.431429|4.527360|2.107877|0.060514|1.876278|2.289543|1.704115|1.917584|2.017508|1.816049|2.399736|0.045847|0.052731|1.673939|1.824186|1.526362|2.682093|1.391721|0.039397|1.299530|8.339459|1.195396|1.303269|1.322370|1.226095|1.135915|1.122759|0.500000| |17.570887|8.833708|5.553135|4.150067|3.965066|4.730983|7.250183|3.675999|3.046578|4.259639|0.076529|3.448026|3.393579|4.070164|2.795992|5.082351|2.424030|0.071239|2.133878|2.575069|1.911252|2.151323|2.265672|1.987729|2.573826|0.048639|0.056187|1.798714|1.992329|1.705575|2.996072|1.541726|0.043780|1.439207|9.123268|1.298576|1.422846|1.431658|1.312950|1.214485|1.207989|0.301824|0.500000| |17.542997|8.828559|6.724011|4.605224|3.991420|4.294336|5.884923|3.296798|2.885256|4.236690|0.077997|2.953128|2.791656|3.349136|2.283939|4.115331|2.018938|0.058624|1.831680|2.233764|1.641604|1.812833|1.880303|1.682830|2.203661|0.042089|0.047751|1.556379|1.705524|1.505677|2.669631|1.371220|0.038690|1.294846|8.273629|1.173989|1.274779|1.281645|1.185413|1.103888|1.098635|0.302414|0.301991|0.500000| |7.062324|8.869243|17.700828|9.009441|5.693638|4.958975|5.653185|3.623952|3.425771|5.631791|0.106452|2.957565|2.765988|3.178756|2.144018|3.908585|1.862649|0.052421|1.720125|2.089021|1.518749|1.683792|1.709924|1.550550|2.089118|0.040073|0.045560|1.496713|1.636725|1.415954|2.531457|1.286014|0.035890|1.211522|7.784925|1.118052|1.213964|1.236026|1.153589|1.070915|1.055750|0.192158|0.141065|0.192615|0.500000| |4.089029|5.581327|8.924957|17.711523|8.819029|5.577984|4.898363|4.290633|4.607052|9.100593|0.186981|3.227619|2.905957|3.254332|2.145431|3.867357|1.851429|0.051073|1.750857|2.107867|1.505507|1.663224|1.644379|1.492519|2.044120|0.039167|0.044480|1.495783|1.648127|1.439512|2.606138|1.297274|0.035780|1.223013|7.843348|1.134052|1.233374|1.264344|1.183630|1.095349|1.074422|0.108329|0.095613|0.108527|0.216254|0.500000| |7.001404|8.961634|5.631242|4.896744|5.615131|8.836972|17.690279|6.455156|4.560449|5.906330|0.099009|6.049988|5.611324|6.051522|3.802358|6.667644|3.087758|0.089530|2.709810|3.118662|2.252579|2.584888|2.610214|2.208736|2.890068|0.053577|0.063290|2.073977|2.391161|2.037647|3.622525|1.786565|0.050133|1.650487|10.251362|1.470584|1.636320|1.655046|1.498858|1.369413|1.357533|0.152236|0.222670|0.152221|0.124178|0.106561|0.500000| |2.685663|3.371410|3.411005|4.176554|5.887612|5.785488|4.084976|8.687895|17.779739|12.224064|0.212921|6.454190|4.915668|5.203359|3.096859|5.214600|2.599358|0.068713|2.606133|2.966582|2.003272|2.213435|2.036187|1.794604|2.493584|0.046773|0.053715|1.924029|2.234291|2.029700|3.806643|1.747691|0.046898|1.630276|10.144868|1.487865|1.654572|1.713348|1.575754|1.429660|1.394359|0.068943|0.072652|0.069067|0.080405|0.106479|0.103106|0.500000| |2.802846|3.357515|3.051066|3.322664|4.348546|5.467766|4.390413|8.960174|7.082436|6.471560|0.110653|17.519147|8.866769|9.619766|4.752158|7.185583|3.849855|0.101862|3.902708|4.096502|2.674285|2.988329|2.652184|2.224526|3.015526|0.055237|0.064438|2.351952|2.879660|2.723713|5.152955|2.239689|0.060015|2.057131|12.337118|1.799750|2.048484|2.094854|1.863548|1.670712|1.645871|0.070499|0.080459|0.071151|0.072304|0.081180|0.125860|0.197255|0.500000| |3.496779|4.181517|3.516033|3.612478|4.619257|6.615175|5.938704|8.934982|5.761978|6.029783|0.101154|17.509718|8.873203|9.761732|4.904142|7.450876|3.956503|0.112153|3.722753|3.977594|2.687242|3.027580|2.806682|2.309110|3.037581|0.055529|0.065105|2.293187|2.776852|2.604087|4.796466|2.175984|0.059614|2.006487|12.046574|1.729428|1.956734|1.970055|1.748306|1.581269|1.573139|0.084690|0.104103|0.087577|0.082001|0.085033|0.189623|0.139537|0.303047|0.500000| |3.716717|4.361594|3.607791|3.606337|4.427698|6.141756|6.021563|6.900095|4.898458|5.562958|0.094563|8.801080|17.628480|12.479956|7.123097|12.758715|4.633437|0.123690|3.826255|4.123154|2.953138|3.650291|3.507913|2.840363|3.832167|0.068743|0.085932|2.818748|3.463820|2.571414|4.525874|2.178639|0.060689|1.940536|11.887014|1.753039|2.005411|2.078016|1.853963|1.650407|1.611592|0.095569|0.111575|0.087398|0.084656|0.084768|0.194575|0.118230|0.173419|0.210264|0.500000| |2.901575|3.430479|3.091979|3.294957|4.153447|5.150087|4.398968|6.859349|5.589956|5.855574|0.101450|8.833319|17.589054|12.395199|6.746079|11.578274|4.504979|0.111180|4.062276|4.288084|2.953989|3.603424|3.232160|2.694294|3.794685|0.068274|0.084471|2.937976|3.686198|2.705006|4.856787|2.255301|0.061442|1.996903|12.220249|1.834345|2.114828|2.236197|2.000469|1.758948|1.696407|0.076078|0.083538|0.070854|0.073715|0.080428|0.126870|0.146792|0.213132|0.173762|0.303424|0.500000| |2.589624|2.871451|2.514213|2.566166|3.068021|3.811502|3.605914|4.752833|3.853746|4.207154|0.075276|7.546563|8.989467|26.066149|9.436506|10.875510|7.489387|0.192119|7.272983|6.399289|4.038087|4.703125|3.881337|3.005607|3.943161|0.069796|0.083155|3.117989|4.136300|3.880795|7.085064|2.997726|0.081230|2.631415|15.180137|2.225593|2.627133|2.663731|2.271191|1.997786|1.980162|0.066242|0.077841|0.065325|0.061473|0.063358|0.113501|0.104854|0.213618|0.209790|0.184918|0.190526|0.500000| |1.933534|2.081419|1.896457|1.944223|2.231545|2.558455|2.435401|3.008826|2.727143|3.133598|0.058638|3.850296|4.520871|8.756834|6.896577|9.174213|8.693261|0.174622|17.569784|12.335587|6.102053|6.463645|4.325719|3.480421|4.753579|0.083087|0.095125|4.256493|6.248130|6.728002|11.896532|4.482794|0.114408|3.564007|19.815564|3.093873|3.960104|4.195677|3.323091|2.761220|2.687210|0.051041|0.057147|0.049600|0.047779|0.049647|0.073287|0.077920|0.115503|0.102283|0.106777|0.123346|0.196558|0.500000| |2.017028|2.146133|1.925724|1.948364|2.226334|2.593775|2.523305|3.011779|2.660980|3.072158|0.057138|3.944220|4.313825|8.545387|6.175627|7.978031|8.671226|0.223399|17.618728|12.385939|5.981556|5.689783|4.178280|3.260306|4.149161|0.073540|0.082551|3.444190|4.598408|7.207733|13.265819|4.661595|0.121926|3.908645|20.574819|2.994465|3.709557|3.579203|2.860407|2.493427|2.533246|0.052490|0.060460|0.052156|0.048511|0.049426|0.077627|0.074676|0.116881|0.113005|0.104267|0.108397|0.223261|0.303308|0.500000| |1.623256|1.665015|1.518490|1.512011|1.655417|1.852149|1.856182|2.012100|1.842641|2.251607|0.042868|2.355048|2.706702|4.563754|4.081040|6.712835|5.713448|0.142543|5.814164|12.348185|17.604888|8.639601|6.229096|5.900652|7.174249|0.125651|0.121169|6.628389|7.134275|6.797830|8.563182|6.889753|0.230544|4.488306|26.978330|4.491907|6.210801|6.316178|4.588941|3.761426|3.725106|0.043783|0.048408|0.042043|0.039285|0.039070|0.056033|0.051269|0.065946|0.065376|0.072146|0.073292|0.093182|0.140394|0.129248|0.500000| |1.775900|1.803298|1.619011|1.594404|1.745277|1.983499|2.022517|2.139328|1.919590|2.342607|0.044240|2.543555|2.896608|5.016083|4.472172|7.046278|6.831360|0.201432|6.337958|12.282769|17.510923|8.770395|7.180899|5.660349|6.024691|0.105208|0.108256|4.734820|5.510097|6.434193|8.424612|6.007342|0.213638|4.391717|24.898999|3.661282|4.606607|4.247738|3.320068|2.916317|3.016743|0.047465|0.053755|0.046027|0.041784|0.040866|0.062234|0.052746|0.070216|0.072749|0.078116|0.075443|0.104425|0.135514|0.151104|0.302227|0.500000| |2.075330|2.066653|1.819899|1.757826|1.906287|2.194776|2.309386|2.298265|2.019805|2.497311|0.046758|2.694776|3.205310|5.389509|5.177202|9.083924|6.717378|0.212682|4.727122|6.707722|7.007271|8.781809|17.565350|8.988477|7.644790|0.127055|0.145214|4.883731|5.481170|3.763192|5.650760|3.472408|0.110491|2.847791|17.492821|2.578383|3.036233|3.020977|2.565841|2.276697|2.277957|0.056045|0.063964|0.052897|0.046986|0.044633|0.072416|0.054221|0.071087|0.077249|0.091787|0.082273|0.103864|0.109462|0.115220|0.159187|0.224788|0.500000| |2.288643|2.308569|2.025912|1.960721|2.139722|2.480827|2.603909|2.595172|2.263175|2.792863|0.051953|3.031123|3.851017|6.350304|6.753055|14.346610|7.056876|0.189142|4.586298|5.883852|5.485860|8.866814|17.604906|8.921603|9.466265|0.145604|0.211018|5.636815|6.664228|3.311357|5.165577|2.962437|0.089261|2.450800|15.250168|2.306021|2.715310|2.832443|2.458799|2.146853|2.090158|0.062458|0.070232|0.057175|0.051923|0.049505|0.081505|0.060293|0.078324|0.084286|0.113774|0.100546|0.113144|0.113773|0.108725|0.131127|0.146653|0.303659|0.500000| |1.683389|1.686487|1.529103|1.495603|1.606279|1.791695|1.843932|1.879383|1.710405|2.139301|0.040728|2.132277|2.490415|3.974337|3.634820|6.700090|4.392700|0.118004|3.700938|5.821083|6.297926|6.602684|8.701766|17.615175|12.442549|0.222129|0.181069|7.067610|5.747184|3.501936|5.155264|3.554416|0.115209|2.836801|18.697829|2.917509|3.414053|3.551910|3.105484|2.726467|2.654449|0.046195|0.050533|0.043331|0.039938|0.038622|0.055844|0.046675|0.057626|0.059362|0.069968|0.067377|0.077157|0.092967|0.088339|0.193389|0.173809|0.212444|0.172962|0.500000| |1.854301|1.833204|1.648836|1.593199|1.696258|1.898100|1.988215|1.951646|1.761044|2.226161|0.042227|2.183239|2.585741|4.001338|3.677996|7.249139|4.048239|0.111410|3.230012|4.644279|4.506416|5.436208|8.779729|17.627347|12.352794|0.224124|0.221834|5.591501|4.864007|2.821225|4.343759|2.757834|0.085899|2.306483|15.173161|2.308903|2.633431|2.743605|2.469428|2.201627|2.138214|0.051455|0.056022|0.047295|0.043182|0.040976|0.060495|0.047416|0.057718|0.060802|0.075156|0.069680|0.075534|0.082339|0.078981|0.124569|0.126601|0.212045|0.216671|0.301118|0.500000| |1.574276|1.616943|1.490513|1.487930|1.617062|1.783849|1.781421|1.917330|1.779750|2.202268|0.042187|2.178651|2.561185|4.085654|3.699825|6.755385|4.376427|0.105561|4.077481|6.556363|6.323235|6.568424|5.734219|7.053603|12.443194|0.222584|0.181079|17.627048|8.687070|3.990380|5.862118|3.977670|0.118641|3.025442|20.061241|3.444480|4.270208|5.153207|4.494158|3.569303|3.221942|0.043143|0.046460|0.040519|0.038745|0.038680|0.052991|0.049495|0.060349|0.058961|0.069496|0.072026|0.079437|0.110921|0.092774|0.227202|0.140801|0.129143|0.131722|0.216024|0.144888|0.500000| |1.630332|1.692149|1.571393|1.579844|1.721123|1.885925|1.864068|2.030640|1.901070|2.356357|0.045211|2.276421|2.734395|4.216583|3.811511|7.401160|4.044197|0.095162|3.694198|5.313054|4.538627|5.431299|4.874135|5.593332|12.358409|0.224068|0.222165|17.626666|8.793653|3.277427|5.114657|3.103463|0.088482|2.485859|16.450494|2.766626|3.314135|4.029903|3.743337|3.007272|2.665515|0.045007|0.047687|0.041661|0.040767|0.041151|0.054839|0.052962|0.062810|0.060219|0.074372|0.079561|0.079562|0.106652|0.084840|0.139275|0.104528|0.107585|0.126738|0.144970|0.126500|0.301468|0.500000| |2.006100|2.118416|1.926946|1.940427|2.168142|2.456756|2.415474|2.712462|2.456847|2.957754|0.055535|3.189970|4.171090|6.917293|7.272899|14.954640|7.004645|0.144280|5.528441|6.797013|5.523010|8.803601|6.635280|5.612974|9.436081|0.145386|0.209821|8.948049|17.632579|3.791848|6.012176|3.237411|0.091254|2.591790|16.092736|2.582702|3.160201|3.599466|3.105081|2.555777|2.378659|0.054674|0.059324|0.050457|0.049043|0.049620|0.072398|0.067807|0.086797|0.083048|0.111455|0.121434|0.122058|0.162302|0.118994|0.142076|0.123268|0.136604|0.190649|0.131658|0.126055|0.173194|0.218420|0.500000| |1.763705|1.860770|1.710179|1.734599|1.936770|2.168255|2.109778|2.425405|2.238844|2.682721|0.050891|2.870053|3.493185|5.936882|5.542422|9.325092|6.668366|0.137339|6.797067|9.579049|7.172669|8.748023|5.486124|4.888621|7.644749|0.127133|0.144929|9.006599|17.586416|5.209664|7.892230|4.306392|0.116968|3.232954|19.684470|3.315220|4.336635|5.286707|4.224076|3.267980|2.994281|0.047691|0.051944|0.045076|0.043737|0.044746|0.062851|0.063096|0.081357|0.075771|0.089885|0.100185|0.115001|0.211055|0.136713|0.197001|0.142332|0.123170|0.137030|0.129778|0.107577|0.213144|0.212199|0.303878|0.500000| |1.343236|1.392644|1.296183|1.311151|1.436720|1.573469|1.541781|1.734024|1.637992|1.998344|0.038635|2.001187|2.076210|3.322010|2.519445|3.980402|3.055543|0.083148|3.830894|6.474598|3.877691|3.038870|2.555181|2.369692|3.068113|0.058471|0.058111|2.566847|2.814911|7.152585|13.556726|8.815828|0.175146|17.654016|56.116075|6.410083|6.714405|4.776823|3.841445|3.779111|4.548390|0.035677|0.039436|0.035692|0.033669|0.034318|0.045616|0.046745|0.058888|0.056485|0.053621|0.055969|0.073803|0.100501|0.109458|0.108178|0.105101|0.071977|0.063785|0.070565|0.058788|0.077176|0.065608|0.069399|0.086543|0.500000| 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