Version2.0 2020-02-28T07:35:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)c1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CCSC)C(=O)OC)c4ccc(cc4)N(C)C C12498336 RHF 6-31G(d) (6D,7F) CC(=O)c1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CCSC)C(=O)OC)c4ccc(cc4)N(C)C C01[X(C27H32N3O5S1)] 198 C1 608 CSCC[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C(=O)C)c1ccc(cc1)N(C)C)C(=O)OC CSCC[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C(=O)C)c1ccc(cc1)N(C)C)C(=O)OC COC(=O)[C@@]1(CCSC)[NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c3cccc(c3)C(C)=O)c4ccc(cc4)N(C)C InChIKey=KEARZKQZRIIMQC-MTPWMDRRSA-O InChI=1S/C27H31N3O5S/c1-16(31)18-7-6-8-20(15-18)30-24(32)21-22(25(30)33)27(13-14-36-5,26(34)35-4)28-23(21)17-9-11-19(12-10-17)29(2)3/h6-12,15,21-23,28H,13-14H2,1-5H3/p+1/t21-,22+,23+,27-/m0/s1 InChI=1/C27H31N3O5S/c1-16(31)18-7-6-8-20(15-18)30-24(32)21-22(25(30)33)27(13-14-36-5,26(34)35-4)28-23(21)17-9-11-19(12-10-17)29(2)3/h6-12,15,21-23,28H,13-14H2,1-5H3/p+1/t21-,22+,23+,27-/m0/s1/fC27H32N3O5S/h28H/q+1 CC(=O)c1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CCSC)C(=O)OC)c4ccc(cc4)N(C)C C01[X(C27H32N3O5S1)] 198 C01 608 CSCC[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C(=O)C)c1ccc(cc1)N(C)C)C(=O)OC CSCC[C@@]1([NH2][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C(=O)C)c1ccc(cc1)N(C)C)C(=O)OC COC(=O)[C@@]1(CCSC)[NH2][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c3cccc(c3)C(C)=O)c4ccc(cc4)N(C)C InChIKey=RGVWVBFLTOMYDF-MTPWMDRRSA-N InChI=1S/C27H32N3O5S/c1-16(31)18-7-6-8-20(15-18)30-24(32)21-22(25(30)33)27(13-14-36-5,26(34)35-4)28-23(21)17-9-11-19(12-10-17)29(2)3/h6-12,15,21-23H,13-14,28H2,1-5H3/t21-,22+,23+,27-/m0/s1 InChI=1/C27H32N3O5S/c1-16(31)18-7-6-8-20(15-18)30-24(32)21-22(25(30)33)27(13-14-36-5,26(34)35-4)28-23(21)17-9-11-19(12-10-17)29(2)3/h6-12,15,21-23H,13-14,28H2,1-5H3/t21-,22+,23+,27-/m0/s1 4051.4285413766 -1976.0625384 1-A 23811.3557 135 473 608 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.03562 -20.76213 -20.69569 -20.67307 -20.67271 -20.61966 -15.83440 -15.73000 -15.67591 -11.52901 -11.49195 -11.49117 -11.47199 -11.45767 -11.41040 -11.40567 -11.40079 -11.40057 -11.39266 -11.38286 -11.38154 -11.36931 -11.35889 -11.35642 -11.35182 -11.34317 -11.34314 -11.34166 -11.33304 -11.33085 -11.32845 -11.32827 -11.32770 -11.32232 -11.32021 -11.29028 -9.04596 -6.72892 -6.72743 -6.72526 -1.62525 -1.54948 -1.53066 -1.51978 -1.47613 -1.46671 -1.40114 -1.36446 -1.28013 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0.84445 0.84697 0.86487 0.86501 0.87118 0.87476 0.87893 0.88410 0.88952 0.89273 0.89536 0.90915 0.91902 0.92315 0.92535 0.92777 0.93637 0.94102 0.94683 0.95472 0.96234 0.96810 0.97015 0.97266 0.97493 0.98318 0.99371 0.99571 1.00192 1.00406 1.00924 1.01280 1.01437 1.02023 1.02027 1.02431 1.02735 1.03274 1.03448 1.03950 1.04429 1.04788 1.05251 1.05783 1.06145 1.06342 1.06768 1.06945 1.07120 1.07609 1.08236 1.08876 1.08960 1.09587 1.09730 1.10172 1.10365 1.10486 1.10870 1.11570 1.12028 1.13134 1.13684 1.13883 1.14377 1.14618 1.15226 1.15471 1.15763 1.16033 1.17140 1.17569 1.17963 1.18542 1.18676 1.20561 1.21226 1.21915 1.23204 1.23488 1.24159 1.25072 1.25404 1.26292 1.26646 1.27152 1.27977 1.29043 1.29331 1.30792 1.32027 1.32613 1.33328 1.33795 1.34232 1.35908 1.36162 1.36650 1.38120 1.38900 1.40715 1.41425 1.41602 1.42728 1.45586 1.47889 1.48295 1.49212 1.50040 1.51185 1.51255 1.51595 1.52261 1.52837 1.53402 1.55549 1.56506 1.57058 1.57724 1.59342 1.60386 1.61350 1.62821 1.62925 1.64384 1.65084 1.65311 1.66225 1.66976 1.67437 1.67889 1.68556 1.69132 1.70297 1.71447 1.72254 1.74373 1.76868 1.77528 1.78273 1.78859 1.79416 1.81308 1.83028 1.84146 1.85413 1.87428 1.88019 1.89439 1.89816 1.90257 1.91458 1.92159 1.93635 1.94219 1.94454 1.95714 1.96365 1.97128 1.97305 1.98258 1.98843 1.99468 1.99974 2.01080 2.01655 2.02639 2.04097 2.04687 2.05567 2.06108 2.06414 2.07567 2.07940 2.08615 2.09153 2.09768 2.11031 2.11079 2.11698 2.13233 2.13267 2.14687 2.15268 2.16270 2.16982 2.17135 2.18196 2.18990 2.19854 2.21442 2.21670 2.21898 2.23147 2.23647 2.24566 2.25344 2.25982 2.26588 2.27713 2.28098 2.28182 2.28502 2.29093 2.31736 2.31887 2.33048 2.33160 2.33677 2.33770 2.35425 2.37229 2.37913 2.38118 2.38701 2.39254 2.39381 2.39900 2.41233 2.42318 2.43685 2.44907 2.45355 2.46112 2.47210 2.47523 2.48064 2.48180 2.49139 2.50260 2.50698 2.51588 2.52031 2.53241 2.53761 2.54558 2.55227 2.56009 2.57241 2.57776 2.58152 2.58566 2.58853 2.61032 2.62485 2.63982 2.65336 2.65683 2.67523 2.68707 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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| 2.4358 12.0427 18.3522 20.9712 22.2115 30.0607 40.2970 46.4725 50.3202 57.3145 65.5939 68.6202 73.4953 81.7882 95.1208 117.9805 121.3344 125.4937 139.3746 149.2300 159.7246 172.0458 183.4365 187.5539 195.4477 197.2035 215.2174 218.4064 223.4149 237.3297 248.3596 257.6758 280.9294 290.6815 300.1727 326.8520 335.1286 352.4056 371.6967 387.5175 391.1956 445.9145 458.5084 466.9890 467.8888 468.2819 504.1368 518.3741 531.0696 554.8104 560.9739 573.5595 600.9977 613.8134 639.2176 655.3840 675.0003 688.9182 697.8280 722.9540 742.5332 758.9225 766.0698 776.5566 781.4719 793.8093 802.9639 815.1866 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117.67 136.86 169.75 174.57 180.56 200.53 214.71 229.81 247.54 263.92 269.85 281.21 283.73 309.65 314.24 321.44 341.46 357.33 370.74 404.19 418.23 431.88 470.27 482.18 507.03 534.79 557.55 562.84 641.57 659.69 671.89 673.19 673.75 725.34 745.82 764.09 798.25 807.12 825.22 864.70 883.14 919.69 942.95 971.17 991.20 1004.02 1040.17 1068.34 1091.92 1102.20 1117.29 1124.36 1142.11 1155.29 1172.87 1209.11 1217.35 1262.76 1279.59 1295.94 1305.71 1313.91 1316.98 1333.54 1346.51 1417.72 1456.85 1484.28 1494.11 1516.47 1524.34 1526.30 1550.23 1552.71 1555.99 1566.68 1571.61 1573.74 1578.58 1601.32 1617.71 1635.05 1660.44 1669.03 1691.45 1700.40 1702.03 1739.15 1745.34 1776.04 1794.01 1797.27 1798.17 1812.42 1814.21 1840.73 1858.04 1859.88 1877.36 1885.40 1892.01 1903.13 1918.22 1923.59 1946.88 1957.14 1970.60 2005.11 2023.02 2040.32 2072.04 2080.72 2087.68 2113.66 2126.52 2141.50 2154.08 2166.23 2186.11 2193.85 2196.50 2221.33 2228.49 2275.84 2282.51 2304.91 2307.31 2323.92 2324.17 2331.72 2335.49 2338.38 2344.16 2352.36 2353.18 2357.90 2359.21 2361.19 2370.64 2371.25 2389.83 2394.15 2418.44 2458.81 2511.11 2576.17 2587.60 2608.17 2616.18 2869.81 2929.96 2953.82 3011.40 4600.72 4605.95 4605.99 4615.93 4627.70 4635.45 4648.24 4655.09 4688.85 4692.28 4702.34 4711.37 4715.22 4750.32 4769.77 4772.40 4789.34 4790.38 4797.55 4817.10 4820.93 4822.31 4853.37 4862.64 4873.61 4882.77 4902.33 4915.04 4934.14 4934.44 5293.77 5388.66 0.602698 0.637282 0.638226 0.527536 -1975.459841 -1975.425257 -1975.424313 -1975.535002 3.712527D-04 MUNgauss RevisionA2.0 retrievium 28-Feb-2020 DUDE CC(=O)c1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CCSC)C(=O)OC)c4ccc(cc4)N(C)C C12498336 RHF 6-31G(d) (6D,10F) C1 510.206268 |X|Y|Z| 89.774163 113.354385 53.876139 81.845609 20 6 7 18 2 |36.858105| |12.608010|36.858105| |8.064697|15.951225|73.516695| |7.323014|12.653734|14.481338|36.858105| |6.331524|7.478454|9.392954|13.724743|36.858105| |4.333271|4.994990|7.131322|7.903164|13.729984|36.858105| |3.642714|4.441567|6.828006|6.840992|7.943324|13.792002|36.858105| |3.811586|5.074389|8.215140|7.946068|6.913201|7.973687|13.740650|36.858105| |4.945131|7.689166|12.334066|13.696878|7.951233|6.875950|7.925067|13.833952|36.858105| |3.040844|3.886379|6.769212|5.140561|4.545423|5.143945|7.800509|13.271109|7.849932|53.358707| |2.735624|3.421686|6.136790|4.219404|3.741959|4.092332|5.543985|7.643677|5.897865|18.522547|36.858105| |2.771621|3.426530|6.104135|4.162768|3.731983|4.020745|5.157572|6.544864|5.483100|11.234107|16.165392|73.516695| |2.343285|2.857265|5.254706|3.331532|2.982311|3.205424|4.094696|5.188999|4.381647|11.314485|12.567334|13.871691|36.858105| |2.422673|2.994717|5.678798|3.391942|2.937349|3.045404|3.764281|4.913565|4.500702|9.842425|9.195428|11.557029|17.530395|0.500000| |1.994866|2.354460|4.327675|2.660907|2.446028|2.622472|3.203153|3.742065|3.280697|6.971659|6.977666|10.346604|12.586192|0.248556|36.858105| |1.911858|2.226410|4.021800|2.541610|2.395559|2.621536|3.211577|3.595438|3.073822|6.526090|6.348372|9.944088|8.876888|0.174518|17.631343|0.500000| |1.849160|2.159578|3.979126|2.410437|2.228601|2.380829|2.863462|3.286783|2.921318|5.942329|5.026331|7.350322|8.234920|0.203693|12.077523|0.248952|53.358707| |1.696648|1.951953|3.569658|2.168414|2.037136|2.187404|2.596058|2.887607|2.569018|5.021649|4.169505|6.375920|6.004257|0.147648|8.843446|0.230597|25.688956|0.500000| |1.814360|2.117577|3.957948|2.317274|2.117417|2.219864|2.619499|3.032170|2.788902|5.308051|4.443009|6.680892|6.857263|0.197860|9.029644|0.182563|25.716195|0.328853|0.500000| |1.968745|2.313398|4.221956|2.628481|2.438961|2.637967|3.233355|3.724369|3.224127|6.923359|5.155366|7.117864|7.888849|0.198192|7.385555|0.177460|16.826568|0.249807|0.250058|36.858105| |2.258017|2.711682|4.876241|3.215556|2.974176|3.301596|4.310030|5.177487|4.138008|11.327168|8.131121|9.803528|12.583844|0.248359|8.004722|0.200098|11.041522|0.173530|0.173495|12.428723|36.858105| |2.150398|2.535549|4.472549|3.034893|2.908617|3.333816|4.393797|4.880910|3.780637|9.898018|7.309757|9.562351|8.993014|0.175420|7.287656|0.219473|9.394825|0.166863|0.144663|8.914358|17.504020|0.500000| |2.668525|3.295331|5.822686|4.105226|3.741835|4.204973|5.831981|7.646114|5.604419|18.538495|8.124009|9.759817|8.112521|0.201315|5.192192|0.133421|6.854689|0.116414|0.122382|6.918408|12.543114|0.255116|36.858105| |2.690735|3.277638|5.736977|4.037204|3.740025|4.163089|5.455815|6.561890|5.207021|11.242059|5.491371|7.436435|5.508254|0.148549|4.024956|0.104981|5.657391|0.099784|0.104676|5.786180|7.783266|0.179617|16.164031|73.516695| |1.991256|2.344761|4.359889|2.595507|2.362306|2.480021|2.948532|3.448927|3.156062|6.025465|4.264192|6.074666|5.875174|0.178942|5.212533|0.122455|10.223822|0.165743|0.212350|12.387721|7.379668|0.152913|5.948157|10.054086|36.858105| |1.734830|1.996276|3.716896|2.157922|1.989576|2.071662|2.388506|2.699672|2.528093|4.449447|3.231416|4.867939|4.189067|0.124937|4.160386|0.101438|8.229209|0.152569|0.187118|7.369965|4.810762|0.112698|4.042504|7.078951|12.423172|36.858105| |1.723657|1.972095|3.731264|2.071389|1.887600|1.917454|2.153665|2.441242|2.382709|3.843405|2.754966|4.258775|3.351355|0.104346|3.221991|0.078834|5.561233|0.103499|0.129041|4.591279|3.602109|0.085613|3.340011|6.058069|6.991693|10.501060|388.023441| |1.482645|1.661587|3.113233|1.734338|1.608792|1.639732|1.815435|2.002822|1.948834|3.087841|2.240239|3.552919|2.656458|0.079485|2.669487|0.067478|4.534049|0.089779|0.103091|3.549836|2.839291|0.070798|2.613256|4.730958|4.575802|6.846721|74.869964|36.858105| |1.776856|2.039374|3.661312|2.313453|2.214126|2.432338|2.928647|3.174229|2.733641|5.496596|3.957316|5.794955|5.136651|0.127355|5.221794|0.144681|10.280011|0.213315|0.165209|12.450985|7.552986|0.208736|5.299282|8.734366|7.574500|6.346217|28.576801|3.408774|36.858105| |1.796601|2.048412|3.636627|2.339300|2.271603|2.521440|3.023290|3.192316|2.729327|5.340943|3.624281|5.350439|4.341402|0.109602|4.132115|0.115857|7.155312|0.144829|0.123538|8.061014|6.413351|0.183079|5.287137|9.508685|6.316811|5.368722|26.514535|3.202390|16.154352|73.516695| |1.606520|1.822010|3.277839|2.038449|1.961173|2.140345|2.524996|2.698549|2.366452|4.535359|3.426499|5.239633|4.377335|0.108928|4.995435|0.144589|9.925250|0.257681|0.162477|7.997155|5.501217|0.159969|4.015658|6.571484|5.606911|5.514995|25.732722|3.289021|14.466137|15.240921|73.516695| |1.469739|1.641415|2.929581|1.826902|1.785836|1.954636|2.261502|2.347967|2.073179|3.786064|2.805529|4.415678|3.344923|0.084548|3.695509|0.109436|6.420545|0.156735|0.113627|5.114774|4.066818|0.121799|3.267848|5.558429|4.126404|4.261374|21.815343|2.955807|8.095944|12.628152|23.526464|36.858105| |1.888555|2.207838|4.119712|2.418381|2.206657|2.306997|2.714258|3.142984|2.905116|5.400792|5.280515|8.928832|7.256633|0.188225|12.749402|0.248704|10.254276|0.180223|0.209362|4.964432|5.019061|0.129173|3.845885|5.623947|4.122361|3.583902|21.083599|2.520778|3.851311|5.655588|6.899231|3.057847|36.858105| |1.708224|1.957126|3.613434|2.129375|1.981901|2.080209|2.402849|2.681654|2.482279|4.405978|4.130730|7.412072|4.998052|0.127086|7.632163|0.205086|7.501678|0.151511|0.149485|3.906511|3.913257|0.107413|3.121207|4.701699|3.277315|2.995453|17.915244|2.237499|3.323969|4.972923|6.249552|2.896745|13.688031|36.858105| |1.605084|1.818866|3.379893|1.939223|1.803027|1.864558|2.105236|2.332115|2.216290|3.691789|3.340205|6.144581|3.820513|0.102516|5.045411|0.133904|5.589914|0.113510|0.117309|3.121127|3.097746|0.084305|2.601032|4.021921|2.768896|2.609116|16.269025|2.072907|2.720142|4.175765|5.107367|2.455020|7.872180|13.850649|36.858105| |1.636806|1.859126|3.508809|1.946404|1.783925|1.813075|2.025976|2.274558|2.218842|3.553146|3.167889|5.813994|3.591744|0.101904|4.398270|0.110254|5.077100|0.099505|0.111746|2.924355|2.889718|0.076402|2.496576|3.901651|2.717600|2.577633|16.663051|2.109716|2.504630|3.889193|4.598784|2.216591|6.713554|7.862665|13.524016|36.858105| |1.798144|2.076792|3.981624|2.167150|1.948076|1.962790|2.209529|2.546914|2.516235|4.037865|3.630953|6.507849|4.245734|0.127775|5.010413|0.116541|5.768256|0.107108|0.132457|3.316130|3.277958|0.083558|2.837899|4.400415|3.162369|2.938627|19.204883|2.349690|2.718810|4.204123|4.856316|2.291665|7.877791|6.912747|7.928187|13.498576|36.858105| |1.944451|2.286543|4.370744|2.439659|2.177772|2.218122|2.560018|3.020177|2.922699|5.025074|4.715607|8.071614|6.066916|0.187620|7.501096|0.155170|7.931461|0.137129|0.184504|4.301866|4.289793|0.105841|3.551292|5.331451|3.981269|3.517498|22.017945|2.591737|3.318967|5.017564|5.804575|2.638752|13.657073|8.005750|6.901111|7.852063|13.866405|36.858105| |1.518873|1.701631|3.212908|1.756218|1.617698|1.631505|1.792973|1.987645|1.963517|3.025914|2.617722|4.837607|2.871677|0.081856|3.347739|0.086283|4.039220|0.080329|0.088447|2.431129|2.398638|0.063882|2.129060|3.390773|2.308003|2.230847|14.812736|1.915718|2.136089|3.375460|3.927305|1.940779|4.539229|5.191412|7.882414|14.015509|7.881689|5.190367|53.358707| |1.396602|1.545898|2.885584|1.599859|1.494387|1.515990|1.655187|1.802192|1.766819|2.714260|2.320993|4.319753|2.501396|0.069642|2.915190|0.078095|3.550171|0.072324|0.075862|2.169181|2.145822|0.058297|1.912415|3.066609|2.036575|1.983165|13.097518|1.725085|1.958729|3.119134|3.645964|1.837851|3.746246|4.530976|6.733138|7.818335|5.087467|3.918360|17.865592|36.858105| |1.524617|1.702935|3.252236|1.727085|1.578024|1.570123|1.707085|1.900764|1.915258|2.849718|2.417029|4.447771|2.615282|0.076509|2.908132|0.074012|3.595670|0.070491|0.079671|2.233961|2.205623|0.058040|2.005047|3.232155|2.184889|2.122265|14.553201|1.881312|1.957857|3.130955|3.546565|1.762981|3.746932|3.919969|5.087890|7.813602|6.732733|4.532692|17.862840|7.610239|36.858105| |17.637025|8.989652|13.686707|5.460314|4.684647|3.493985|3.065945|3.259440|4.145041|3.693181|2.491861|4.491069|2.180749|0.063300|1.879703|0.049792|2.385478|0.044751|0.048196|1.850595|2.087064|0.054943|2.421359|4.337916|1.891270|1.666402|11.930437|1.449374|1.669220|2.986928|2.699913|1.391104|1.803128|1.635418|1.551446|1.596598|1.756057|1.878157|2.032227|1.370975|1.513188|0.500000| |17.553672|8.854486|11.021044|6.595020|6.392613|4.425903|3.622224|3.663385|4.548624|3.978166|2.677701|4.932523|2.267484|0.064218|1.950353|0.052418|2.435226|0.045848|0.048530|1.886798|2.172431|0.058234|2.531231|4.471829|1.879629|1.643422|11.492320|1.401631|1.713446|3.072294|2.773828|1.432662|1.853794|1.693913|1.595329|1.618382|1.760428|1.893791|2.049513|1.393608|1.505221|0.299612|0.500000| |17.553941|8.854619|11.021080|6.595308|6.392166|4.426226|3.622039|3.664032|4.551004|3.979044|2.578107|4.565134|2.235501|0.063830|1.907559|0.051031|2.438631|0.045849|0.048676|1.931047|2.204019|0.058559|2.627442|4.818496|1.959694|1.712543|12.111749|1.470318|1.763337|3.204714|2.823915|1.462915|1.788570|1.621214|1.517965|1.539231|1.684401|1.826824|1.943976|1.318580|1.428692|0.299619|0.301574|0.500000| |7.172058|6.851503|8.551342|8.889100|17.746165|8.963077|5.664882|4.975248|5.644240|4.925377|3.102034|5.565575|2.555356|0.070239|2.152733|0.058789|2.695025|0.050765|0.052588|2.147555|2.549557|0.069645|3.102609|5.577695|2.095727|1.798814|12.263359|1.488423|1.976544|3.612466|3.147936|1.630660|1.971095|1.793175|1.650021|1.637422|1.773930|1.954131|2.042464|1.394888|1.471134|0.141851|0.216129|0.216036|0.500000| |3.796531|4.068719|5.941465|5.633304|8.911597|17.738983|8.939191|5.662267|4.955221|5.673403|3.468243|6.120602|2.813932|0.073740|2.375558|0.066911|2.964336|0.056380|0.056327|2.400446|2.935001|0.084073|3.591123|6.399956|2.246691|1.910069|12.560070|1.533128|2.269719|4.217808|3.590589|1.874890|2.102351|1.927224|1.736297|1.678684|1.794851|2.007635|2.070269|1.426959|1.460730|0.086795|0.110285|0.110289|0.216538|0.500000| |3.032660|3.551928|5.635837|4.936271|5.643263|8.911211|17.728626|8.909644|5.645417|9.751778|5.370828|8.771171|4.113954|0.101132|3.302154|0.094843|4.036134|0.075696|0.073926|3.373088|4.539863|0.136943|5.857250|9.610576|2.970874|2.417005|15.162381|1.815913|3.151571|5.849752|4.826768|2.450565|2.739904|2.454661|2.126878|2.013177|2.168283|2.518330|2.417931|1.653040|1.673478|0.072707|0.084425|0.084410|0.124434|0.214859|0.500000| |4.601701|7.226748|14.069630|8.952198|5.664158|4.956959|5.635735|8.911275|17.760471|9.774286|5.940802|9.674232|4.652461|0.141901|3.443931|0.086870|4.181004|0.073957|0.083186|3.342900|4.184061|0.102191|5.439229|8.854691|3.372385|2.687139|18.323504|2.072167|2.753251|4.802795|4.249603|2.070432|3.110349|2.603888|2.338255|2.385131|2.770142|3.237726|2.862014|1.863977|2.072215|0.113316|0.114933|0.115041|0.124292|0.107620|0.124050|0.500000| |2.120285|2.535414|4.813148|2.772236|2.459247|2.531161|2.995645|3.627036|3.428843|6.349441|4.608577|6.549441|6.442105|0.226774|5.416466|0.120812|9.542139|0.148276|0.218041|8.876420|6.848563|0.138790|5.879206|9.580457|17.545094|8.816423|48.644779|4.298240|5.525523|8.453283|7.951124|3.420318|4.478345|3.427573|2.924853|2.950450|3.569945|4.604208|3.385198|2.151584|2.383347|0.056224|0.055284|0.057351|0.060377|0.062900|0.081776|0.105647|0.500000| |2.083249|2.453512|4.519713|2.738533|2.504430|2.637757|3.135113|3.641163|3.317239|6.200553|4.071115|5.796617|5.125859|0.152492|4.317326|0.106117|7.533787|0.129951|0.149561|8.986304|6.867955|0.146726|6.529167|12.504331|17.614930|8.844039|45.183647|4.261124|6.904660|12.024082|8.724187|3.868888|3.459874|2.834579|2.431398|2.388843|2.741480|3.355055|2.808895|1.841336|1.971008|0.054669|0.054223|0.057595|0.061567|0.066285|0.087506|0.097018|0.303979|0.500000| |1.650262|1.878227|3.455040|2.039500|1.910547|2.007828|2.304149|2.543332|2.356520|4.123739|2.941768|4.470937|3.677655|0.105224|3.669172|0.093475|7.010811|0.138828|0.147358|6.518511|4.405099|0.108211|3.773943|6.808324|8.827090|17.581276|56.367015|6.612696|6.878458|10.992124|10.664729|4.890518|3.137666|2.711202|2.370325|2.308305|2.564341|3.007320|2.752391|1.829232|1.917265|0.043919|0.043546|0.045606|0.048221|0.051957|0.065581|0.068293|0.173820|0.218743|0.500000| |1.644095|1.883502|3.511858|2.027270|1.873525|1.950675|2.242287|2.522662|2.364730|4.159431|3.143309|4.818447|4.142183|0.122062|4.446362|0.107691|9.276409|0.180582|0.230306|6.836716|4.490186|0.108042|3.628843|6.133861|8.710398|17.528065|56.417561|6.406417|5.927782|8.417676|10.345213|4.394939|3.961204|3.333531|2.900596|2.852592|3.233630|3.858667|3.332057|2.168118|2.301973|0.043995|0.043565|0.044815|0.047215|0.050151|0.063259|0.069875|0.202252|0.172791|0.302219|0.500000| |1.448620|1.613778|3.036326|1.664602|1.541371|1.557122|1.705365|1.877719|1.851629|2.847607|2.059840|3.300105|2.391626|0.071965|2.379641|0.060332|3.897119|0.076799|0.088108|3.024015|2.516726|0.063053|2.371349|4.319405|3.814678|5.102390|57.382580|17.616573|2.883897|4.894780|4.935374|2.534072|2.282056|2.040485|1.917628|1.973902|2.196562|2.381208|2.472039|1.637364|1.808051|0.039582|0.037942|0.039933|0.039841|0.040490|0.047067|0.054845|0.103335|0.101348|0.136011|0.133619|0.500000| |1.441984|1.607305|2.982795|1.688648|1.582362|1.624511|1.797228|1.958606|1.887636|3.007137|2.157464|3.418307|2.533919|0.074311|2.540641|0.065358|4.317101|0.086942|0.094938|3.476363|2.780283|0.070374|2.570356|4.717852|4.354637|6.393934|56.010292|17.609006|3.516825|6.030850|6.037912|3.149350|2.358375|2.115557|1.948153|1.954661|2.147289|2.373372|2.419195|1.619170|1.732504|0.039009|0.037935|0.039957|0.040738|0.042438|0.050313|0.055088|0.108719|0.116941|0.198373|0.160151|0.300955|0.500000| |1.423213|1.592841|2.984141|1.663273|1.545499|1.578661|1.750155|1.927742|1.869820|2.987369|2.210636|3.533184|2.645192|0.078641|2.742744|0.069349|4.697873|0.094927|0.108880|3.496463|2.774472|0.069794|2.494118|4.421944|4.292316|6.402896|55.914984|17.603141|3.359794|5.458516|5.998682|3.023667|2.640278|2.367952|2.208102|2.247314|2.484127|2.712212|2.780030|1.839130|1.995698|0.038667|0.037582|0.039025|0.039741|0.041074|0.048803|0.055213|0.113086|0.106657|0.167450|0.191882|0.300904|0.298372|0.500000| |1.382197|1.536114|2.749640|1.695268|1.655698|1.799758|2.061364|2.140171|1.911141|3.416262|2.586221|4.150922|3.065859|0.078019|3.507589|0.104621|5.952553|0.150684|0.108078|4.336586|3.530677|0.104976|2.859135|4.818195|3.591903|3.806367|20.151666|2.807166|5.936813|9.109380|16.816556|17.696230|3.017548|2.950505|2.526974|2.257813|2.292103|2.595236|2.704833|1.901584|1.790639|0.036493|0.037556|0.038082|0.042221|0.048082|0.061653|0.053241|0.085590|0.091916|0.117468|0.113841|0.067322|0.082223|0.081706|0.500000| |1.438684|1.600929|2.861824|1.770040|1.728553|1.878810|2.151851|2.234709|1.995763|3.551278|2.577702|4.053982|3.039774|0.078892|3.245050|0.093070|5.639231|0.130827|0.103996|4.691945|3.700185|0.106893|3.099177|5.442466|4.115306|4.470440|23.105093|3.217567|7.206657|12.600330|16.387705|17.670894|2.739288|2.569107|2.221685|2.046683|2.134350|2.436341|2.464922|1.709943|1.667068|0.037929|0.038773|0.039965|0.044025|0.050113|0.064185|0.055507|0.093506|0.110113|0.152368|0.124025|0.075973|0.098403|0.090169|0.298006|0.500000| |1.490536|1.659134|2.933100|1.864269|1.845629|2.048018|2.377319|2.419005|2.105770|3.869466|2.835144|4.482242|3.273041|0.081231|3.532282|0.107748|5.746515|0.134864|0.100289|4.678003|4.039802|0.127152|3.317594|5.654844|3.717050|3.640917|19.405650|2.590823|7.197131|12.620369|16.379546|17.669511|2.893727|2.763087|2.339375|2.101624|2.162003|2.484048|2.512972|1.759963|1.677209|0.038981|0.040526|0.041340|0.046799|0.055021|0.072849|0.057622|0.087153|0.099935|0.113487|0.101614|0.062879|0.076366|0.072645|0.297874|0.299378|0.500000| |1.649490|1.875532|3.418019|2.061372|1.950220|2.076997|2.406394|2.626148|2.384905|4.300431|3.966837|7.119265|4.674372|0.113606|7.072152|0.227143|7.182052|0.154432|0.134371|3.844125|3.880300|0.111786|3.067517|4.632768|3.121592|2.862170|16.855651|2.133952|3.425914|5.128055|6.611395|3.107293|8.890753|17.686683|9.032105|5.627991|4.970506|5.662642|5.731962|3.966559|3.279972|0.043646|0.045650|0.043739|0.049092|0.053961|0.069538|0.068175|0.087909|0.076047|0.073658|0.087840|0.053889|0.056857|0.062554|0.088940|0.074959|0.083457|0.500000| |1.496841|1.676759|3.092759|1.784431|1.678393|1.740615|1.946992|2.118555|2.010277|3.296399|2.918353|5.414079|3.241094|0.086040|4.138307|0.115461|4.762298|0.099464|0.098167|2.751009|2.731863|0.075824|2.326860|3.642076|2.444364|2.334287|14.639302|1.901189|2.478570|3.851265|4.713386|2.325713|5.647347|9.039907|17.795447|8.821362|5.625401|4.973416|9.687678|7.635026|4.623348|0.040219|0.041536|0.039437|0.042968|0.045447|0.054970|0.058252|0.070579|0.060477|0.059909|0.071715|0.049059|0.050047|0.056298|0.067339|0.058410|0.061986|0.221109|0.500000| 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|2.096769|2.505769|4.871300|2.659127|2.325482|2.341371|2.709159|3.285769|3.244553|5.511604|5.038108|8.249302|6.596280|0.238091|6.844517|0.139097|7.858176|0.129487|0.188673|4.589631|4.603685|0.108248|3.927503|5.901042|4.511387|3.850023|24.728207|2.788731|3.405072|5.202297|5.738712|2.598501|8.832474|5.652367|4.965420|5.633681|9.077927|17.691392|5.744352|3.283743|3.980190|0.056350|0.056064|0.054619|0.057608|0.058208|0.072867|0.102969|0.155228|0.105031|0.089208|0.114035|0.071390|0.070175|0.079749|0.069777|0.067677|0.067912|0.123710|0.107848|0.222694|0.500000| 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|1.332151|1.463963|2.736853|1.501456|1.403790|1.415778|1.531870|1.661443|1.642610|2.472482|2.081965|3.867868|2.220457|0.062317|2.524405|0.067574|3.131205|0.063670|0.067076|1.953525|1.930599|0.052353|1.745215|2.825982|1.860191|1.824343|12.243499|1.626107|1.776311|2.855195|3.291482|1.676003|3.134988|3.619303|4.897865|5.743607|4.244076|3.332712|12.513703|17.665929|7.535416|0.036513|0.036929|0.034944|0.036608|0.037116|0.042349|0.048145|0.054585|0.047087|0.046922|0.055057|0.043225|0.042389|0.048082|0.048107|0.043675|0.044633|0.089986|0.148584|0.113780|0.080366|0.302130|0.500000| 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