Version2.0 2020-01-23T06:32:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 10-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N(CCC[NH+](C)C)c2nc3ccc(cc3s2)CC C36643360 RHF 6-31G(d) (6D,7F) CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N(CCC[NH+](C)C)c2nc3ccc(cc3s2)CC C01[X(C27H39N4O3S2)] 219 C1 626 CCCN(S(=O)(=O)c1ccc(cc1)C(=O)N(c1sc2c(n1)ccc(c2)CC)CCC[NH+](C)C)CCC CCCN(S(=O)(=O)c1ccc(cc1)C(=O)N(c1sc2c(n1)ccc(c2)CC)CCC[NH+](C)C)CCC CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(=O)N(CCC[NH+](C)C)c2sc3cc(CC)ccc3n2 InChIKey=MYEBRBFBLRYASW-UHFFFAOYSA-O InChI=1S/C27H38N4O3S2/c1-6-16-30(17-7-2)36(33,34)23-13-11-22(12-14-23)26(32)31(19-9-18-29(4)5)27-28-24-15-10-21(8-3)20-25(24)35-27/h10-15,20H,6-9,16-19H2,1-5H3/p+1 InChI=1/C27H38N4O3S2/c1-6-16-30(17-7-2)36(33,34)23-13-11-22(12-14-23)26(32)31(19-9-18-29(4)5)27-28-24-15-10-21(8-3)20-25(24)35-27/h10-15,20H,6-9,16-19H2,1-5H3/p+1/fC27H39N4O3S2/h29H/q+1 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N(CCC[NH+](C)C)c2nc3ccc(cc3s2)CC C01[X(C27H39N4O3S2)] 219 C01 626 CCCN(S(=O)(=O)c1ccc(cc1)C(=O)N(c1sc2c(n1)ccc(c2)CC)CCC[NH+](C)C)CCC CCCN(S(=O)(=O)c1ccc(cc1)C(=O)N([C@@H]1Sc2c(N1)ccc(c2)CC)CCC[NH](C)C)CCC CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(=O)N(CCC[NH](C)C)[C@H]2Nc3ccc(CC)cc3S2 InChIKey=ZKCKBYZKNOQYSS-HHHXNRCGSA-N InChI=1S/C27H41N4O3S2/c1-6-16-30(17-7-2)36(33,34)23-13-11-22(12-14-23)26(32)31(19-9-18-29(4)5)27-28-24-15-10-21(8-3)20-25(24)35-27/h10-15,20,27-29H,6-9,16-19H2,1-5H3/t27-/m1/s1 InChI=1/C27H41N4O3S2/c1-6-16-30(17-7-2)36(33,34)23-13-11-22(12-14-23)26(32)31(19-9-18-29(4)5)27-28-24-15-10-21(8-3)20-25(24)35-27/h10-15,20,27-29H,6-9,16-19H2,1-5H3/t27-/m1/s1 4321.8936723741 -2282.3073614 1-A 32016.6676 142 484 626 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0.2599 1.3302 4.0501 3.6933 13.8328 0.8296 2.2772 20.2585 3.3427 1.4270 2.3057 8.5874 3.0868 2.7792 0.2616 34.7922 0.3950 10.8881 69.9044 73.8419 10.3465 3.2272 2.7015 31.5004 16.0192 42.7782 1.7760 9.6359 4.2204 4.2742 0.5179 3.2255 20.7568 8.2401 16.7129 17.4501 1.5038 0.6622 0.2621 3.9869 0.6250 2.0521 2.9660 10.2505 15.8005 7.8403 5.1039 8.5640 8.0660 43.8876 15.3021 17.2961 38.2307 23.8317 1.0181 62.0397 15.1656 20.9906 91.4929 27.6902 8.2385 3.6077 8.3048 7.2226 13.3961 4.9347 6.9295 10.0358 156.9780 27.0320 2.5300 37.7908 189.1777 86.8885 118.1227 82.4396 14.5038 140.2564 103.6930 54.7876 116.9252 170.4983 47.3243 55.3592 99.7295 98.2104 49.0971 52.4363 49.6301 201.1965 31.6149 57.4746 100.1962 99.8673 52.0301 159.8354 71.9391 41.1763 6.5260 106.6121 59.4634 28.7660 94.6148 75.6002 26.0766 22.6958 39.5150 41.1328 45.0501 174.1358 63.9852 46.9200 21.3097 130.6706 0.7391 0.7497 0.5408 0.7344 0.7500 0.7248 0.7499 0.7215 0.7498 0.7499 0.6829 0.7433 0.4775 0.7030 0.6062 0.6834 0.4983 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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 64 65 66 67 68 69 70 71 72 73 74 75 6 6 6 7 6 6 6 16 8 8 6 6 6 6 6 6 6 8 7 6 6 6 7 1 6 6 6 7 6 6 6 6 6 6 16 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8949.6157 50616.0304 54601.5038 0.99997 0.00333 0.00705 -0.00321 0.99986 -0.01634 -0.00710 0.01631 0.99984 1 0.00968 0.00171 0.00159 0.20166 0.03566 0.03305 12.70 17.17 22.47 37.53 44.93 56.95 58.95 64.30 90.24 94.54 104.06 115.98 124.72 132.92 140.44 145.87 151.53 169.21 193.11 201.66 231.83 236.54 283.21 313.86 327.99 330.96 355.31 358.47 359.11 367.84 372.82 381.48 403.02 422.62 445.63 459.76 465.10 479.97 489.31 515.95 545.99 552.44 566.48 580.16 626.09 632.34 650.97 655.05 661.91 679.74 692.16 704.49 731.70 761.28 779.34 831.08 839.49 891.39 914.24 962.85 967.57 978.07 995.91 1028.18 1052.48 1095.17 1135.81 1144.70 1150.36 1162.83 1175.82 1190.84 1211.55 1222.85 1235.95 1254.19 1305.88 1326.00 1329.69 1360.90 1364.54 1373.50 1387.29 1391.96 1394.46 1399.88 1431.90 1459.34 1492.90 1511.34 1552.09 1558.83 1572.96 1582.91 1596.60 1598.27 1610.02 1618.41 1620.08 1642.14 1672.98 1674.45 1680.54 1685.41 1706.70 1714.04 1716.39 1734.98 1748.42 1756.88 1758.41 1783.24 1810.92 1826.87 1836.54 1872.84 1883.91 1894.01 1901.16 1910.62 1922.49 1923.12 1969.71 1981.65 1989.44 2023.04 2025.93 2028.84 2050.34 2065.11 2079.54 2090.97 2091.89 2093.41 2102.22 2112.86 2127.79 2151.82 2157.69 2183.68 2188.97 2222.22 2232.65 2238.21 2249.28 2252.73 2257.16 2258.83 2265.43 2272.19 2287.27 2327.68 2334.10 2338.28 2351.45 2351.76 2355.07 2356.60 2360.01 2361.95 2362.82 2364.90 2366.49 2368.48 2373.32 2375.28 2378.06 2381.76 2383.40 2384.26 2386.36 2411.73 2418.79 2436.98 2470.92 2534.18 2539.04 2604.20 2605.63 2859.83 4600.11 4608.31 4613.96 4614.80 4631.52 4632.71 4649.27 4657.93 4673.39 4677.25 4678.12 4678.61 4688.56 4697.90 4703.31 4705.26 4711.53 4711.75 4714.27 4715.77 4720.47 4721.41 4739.79 4747.31 4777.62 4790.12 4805.46 4822.13 4826.76 4828.82 4838.09 4842.06 4856.75 4857.44 4860.13 4865.19 4888.19 4919.68 4920.46 0.687079 0.722761 0.723705 0.613732 -2281.620282 -2281.584600 -2281.583656 -2281.693629 3.688512D-04 MUNgauss RevisionA2.0 retrievium 23-Jan-2020 DUDE CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N(CCC[NH+](C)C)c2nc3ccc(cc3s2)CC C36643360 RHF 6-31G(d) (6D,10F) C1 531.246360 |X|Y|Z| 61.611718 40.476809 163.040049 74.083466 17 6 7 16 14 2 1 |36.858105| |12.461306|36.858105| |7.534497|12.465942|36.858105| |4.944587|7.586510|12.972675|53.358707| |4.112821|5.750121|7.555561|17.662228|36.858105| |3.476728|4.326854|5.763030|10.325154|12.470487|36.858105| |2.916675|3.469776|4.113099|6.730000|7.535802|12.463522|36.858105| |3.834497|5.208033|7.059693|15.986706|7.126572|5.434649|3.933791|388.023441| |3.066236|3.914219|5.029112|10.504460|6.712489|5.845833|4.334313|94.774272|73.516695| |3.921335|4.934516|6.662071|10.492815|5.013044|4.293843|3.226760|94.886383|13.570386|73.516695| |3.545438|4.786013|5.174718|9.451819|5.327805|3.971594|3.229472|75.839417|13.199294|13.153654|36.858105| |2.957766|3.834344|4.023292|7.253792|4.860631|3.721957|3.209435|49.295263|11.715200|8.916923|13.747656|36.858105| |2.666095|3.320550|3.287050|5.421504|3.732405|2.981479|2.684370|33.550913|7.949349|6.877821|7.961819|13.759503|36.858105| |2.743785|3.343883|3.175763|4.919702|3.255584|2.633893|2.360599|29.780052|6.625183|6.609716|6.895247|7.928953|13.722158|36.858105| |3.177586|3.896374|3.646377|5.448449|3.375571|2.714014|2.364533|33.536997|6.872844|7.899880|7.956914|6.856897|7.918855|13.715065|36.858105| |3.722024|4.832880|4.757413|7.335637|4.148898|3.239706|2.702427|49.244324|8.886994|11.564827|13.736688|7.905845|6.863322|7.935799|13.773935|36.858105| |2.351460|2.738933|2.571553|3.845122|2.619274|2.196162|2.019908|22.412938|5.159839|5.167164|4.472787|5.027976|7.545114|12.699083|7.700866|5.075420|36.858105| |2.177216|2.476455|2.348448|3.450909|2.328142|1.994419|1.831651|20.335524|4.698303|4.859633|3.872834|4.140434|5.549193|8.141724|6.528904|4.500936|16.012992|73.516695| |2.204557|2.542916|2.359020|3.509837|2.475905|2.088599|1.966498|19.628582|4.611497|4.464058|3.706242|4.269618|6.098147|7.629415|5.297713|3.969269|13.607465|15.030019|53.358707| |2.369391|2.768321|2.515860|3.753573|2.717208|2.253000|2.147072|20.135409|4.718968|4.468401|3.744960|4.353298|5.896647|6.493099|4.818464|3.868375|7.607938|9.496380|17.721367|36.858105| |2.179519|2.553547|2.387064|3.645743|2.752318|2.310925|2.260636|19.428426|4.744110|4.216448|3.475365|4.262669|5.522128|5.082779|3.854795|3.346258|5.369003|7.318266|10.249033|12.321744|36.858105| |2.026551|2.320283|2.151265|3.214439|2.474635|2.122701|2.127741|16.611596|4.072123|3.654431|2.811585|3.279063|3.877774|3.674885|3.032552|2.722922|3.876580|5.691534|6.959082|7.420332|12.484650|36.858105| |1.791003|2.004561|1.865728|2.743226|2.079774|1.822375|1.823298|14.346026|3.520180|3.229328|2.395755|2.729920|3.222993|3.178418|2.669881|2.371349|3.553918|5.453447|6.479932|5.942551|7.590036|12.674809|53.358707| |1.811723|2.024805|1.877689|2.749781|2.049347|1.788327|1.765583|14.552985|3.538383|3.303187|2.469875|2.799988|3.390389|3.463303|2.876329|2.491441|4.080205|6.258109|7.922305|6.946429|7.655365|9.302395|25.238183|0.500000| |1.717633|1.888084|1.740954|2.513690|1.909241|1.689703|1.701887|12.927114|3.152113|2.942354|2.108108|2.332716|2.661444|2.666877|2.334508|2.105586|2.927339|4.618847|5.048051|4.505254|5.053809|7.686030|17.443707|0.256844|36.858105| |1.613716|1.800156|1.709719|2.532082|1.930130|1.721452|1.736102|13.406881|3.355255|3.023079|2.204768|2.535428|2.956274|2.840506|2.389120|2.151369|3.154139|4.976967|5.465869|4.505757|5.900803|7.681848|17.409880|0.260451|7.763048|36.858105| |1.922982|2.160942|2.016521|2.954397|2.100806|1.816666|1.730876|16.407595|3.910033|3.805526|2.937550|3.296887|4.320869|5.041710|3.960461|3.129906|7.866217|12.441475|18.660799|7.856200|5.884029|4.651161|6.751549|0.181995|3.891639|4.308023|36.858105| |1.805450|2.009561|1.868974|2.722830|1.971210|1.719624|1.663360|14.803880|3.559662|3.422648|2.568661|2.874224|3.602518|3.952511|3.239128|2.681192|5.297076|8.461112|11.155721|7.032057|5.969069|5.343556|8.937609|0.279772|4.993181|5.451032|14.815643|53.358707| |1.610401|1.764187|1.653482|2.387278|1.726191|1.530948|1.485863|13.003289|3.146035|3.050071|2.199468|2.418160|2.926173|3.182950|2.720039|2.298916|4.116133|7.141061|7.341708|4.649287|4.225553|4.031379|6.933033|0.189669|4.311925|4.745563|8.605564|18.596143|36.858105| |1.482678|1.607901|1.508317|2.164490|1.580104|1.416100|1.388242|11.648812|2.834147|2.737529|1.925009|2.100104|2.465935|2.618560|2.294399|1.992066|3.191998|5.525155|5.416941|3.737972|3.590270|3.703277|6.722405|0.170490|4.581732|4.805912|5.369781|10.439541|13.682233|36.858105| |1.353797|1.454680|1.373277|1.960475|1.426865|1.291886|1.266425|10.584059|2.582811|2.511751|1.724871|1.861640|2.148922|2.278227|2.036298|1.787556|2.730739|4.871194|4.381889|2.982113|2.874660|2.931541|5.008029|0.118427|3.534664|3.733260|4.155225|6.997409|7.985276|13.839493|36.858105| |1.323675|1.419360|1.347177|1.921139|1.385961|1.258164|1.225168|10.482143|2.556252|2.509087|1.708936|1.833122|2.114862|2.265638|2.040146|1.784061|2.742018|5.062844|4.243999|2.774926|2.628710|2.581709|4.190539|0.098476|2.891812|3.125047|4.035533|6.199587|6.817952|7.837641|13.577020|36.858105| |1.412493|1.523612|1.447536|2.071465|1.481183|1.336401|1.290507|11.431893|2.776625|2.742075|1.891450|2.032108|2.382445|2.600555|2.321140|1.993701|3.260953|6.209948|4.997667|3.092825|2.849178|2.686340|4.242180|0.101848|2.823109|3.108054|4.981455|7.119146|7.863867|6.812694|7.948124|13.777691|36.858105| |1.563073|1.705397|1.610970|2.320837|1.657748|1.477568|1.422212|12.833336|3.102001|3.048927|2.170687|2.361367|2.849591|3.159413|2.736600|2.296189|4.176678|7.826046|6.799184|3.989233|3.560685|3.257533|5.171362|0.130696|3.291947|3.669138|7.808526|11.089500|13.771693|7.954863|6.963281|7.966172|13.714473|36.858105| |1.741214|1.923335|1.820492|2.640582|1.853574|1.632597|1.547381|14.915852|3.568175|3.552648|2.607411|2.840284|3.556500|4.169946|3.516846|2.819767|6.182108|12.850833|9.348315|4.663218|3.889795|3.282215|4.800662|0.119315|2.976829|3.315873|10.877692|10.033519|7.415352|4.883863|4.264535|4.682863|6.738199|10.906590|388.023441| |1.203612|1.280175|1.221480|1.733668|1.250884|1.146315|1.118304|9.450687|2.312383|2.278267|1.517052|1.612816|1.826721|1.941158|1.778908|1.579696|2.284780|4.247624|3.421880|2.274579|2.179373|2.153928|3.410600|0.077418|2.406435|2.573228|3.077936|4.551786|4.421716|4.999953|7.524172|12.577609|7.554599|5.025303|25.327165|36.858105| |1.135435|1.210288|1.164766|1.661808|1.205579|1.112121|1.089913|9.082276|2.244296|2.183726|1.446805|1.547621|1.741021|1.817250|1.658863|1.488945|2.104712|3.886403|3.127683|2.095304|2.062036|2.040871|3.212026|0.071390|2.246924|2.509798|2.748698|4.033699|3.747356|4.189472|5.737032|7.503085|5.574658|4.133748|22.182092|12.421589|36.858105| |17.564085|8.784489|5.482589|5.555698|3.554049|3.010445|2.620402|23.592401|4.829519|5.954896|3.246890|2.778955|2.581548|2.705544|3.113564|3.491533|2.365352|3.892897|3.054558|2.430660|2.206303|2.073423|2.505803|0.051850|1.783237|1.642414|1.967316|2.528258|1.656492|1.528892|1.393523|1.358066|1.445638|1.600868|12.611129|1.232980|1.156941|0.500000| |17.547365|8.769451|6.836524|6.209139|3.670002|3.197197|2.661949|26.893642|5.334441|7.337502|3.451615|2.832557|2.557418|2.663984|3.146961|3.718962|2.292831|3.835193|2.883189|2.227863|2.038727|1.883262|2.292031|0.047609|1.610639|1.528072|1.859674|2.360340|1.558503|1.432040|1.315618|1.295588|1.387225|1.527905|12.169022|1.182691|1.115632|0.301904|0.500000| |17.544269|8.768143|6.819603|6.248382|4.053177|3.596622|3.054901|24.838781|5.156110|6.267740|3.128069|2.681098|2.409385|2.432201|2.740007|3.169856|2.108866|3.479961|2.723178|2.156988|2.023919|1.907054|2.298928|0.047095|1.629856|1.532668|1.763127|2.274506|1.499535|1.391832|1.275212|1.244120|1.319543|1.451987|11.379723|1.136407|1.076718|0.302018|0.301730|0.500000| |8.844871|17.539253|8.866576|9.343498|5.069807|3.793798|3.099435|38.811686|7.044548|9.327319|5.636178|4.313412|3.792785|3.971177|4.888789|6.232550|3.172468|5.066079|3.921692|3.109756|2.777346|2.469890|2.904560|0.060589|1.991230|1.901236|2.406487|2.999506|1.918373|1.728153|1.556855|1.524047|1.649944|1.861756|15.175679|1.366454|1.285155|0.212529|0.210306|0.172789|0.500000| |8.849839|17.526426|8.840919|9.481933|6.248271|4.515147|3.770950|33.330831|6.651914|7.388960|4.487899|3.829554|3.354917|3.306576|3.677987|4.351114|2.732769|4.323392|3.545045|2.924127|2.738602|2.522201|2.916826|0.059510|2.026459|1.909107|2.207522|2.828536|1.811308|1.658523|1.490937|1.442113|1.539481|1.729203|13.724128|1.296457|1.226670|0.212519|0.172836|0.210626|0.303795|0.500000| |6.945542|8.849730|17.577185|12.560722|7.313748|6.473765|4.559866|39.187898|7.889344|9.289701|4.110365|3.412051|2.843757|2.721690|3.030638|3.757838|2.264245|3.698820|2.876077|2.262964|2.184253|2.006106|2.379421|0.048508|1.646129|1.611977|1.833225|2.340020|1.532620|1.411278|1.290090|1.262596|1.347232|1.489233|11.810587|1.150612|1.101017|0.141301|0.171448|0.206246|0.173819|0.210386|0.500000| |6.850760|8.830454|17.667036|12.466470|5.654201|4.784266|3.513781|49.866532|8.667920|14.612020|4.997985|3.779921|3.122023|3.079823|3.633310|4.824443|2.510147|4.152439|3.082961|2.359003|2.216795|1.989663|2.383398|0.049305|1.633420|1.614379|1.951335|2.444504|1.601876|1.458460|1.336259|1.320472|1.423947|1.577067|12.748423|1.201965|1.145913|0.140267|0.203391|0.168097|0.212482|0.173487|0.304840|0.500000| |3.501518|4.753389|5.632166|12.406342|17.611200|8.864538|6.896719|49.410558|13.090814|8.278453|5.838985|5.894656|4.349310|3.588141|3.565235|4.286481|2.848590|4.432299|3.685307|2.994384|3.115592|2.749884|3.092813|0.061922|2.051680|2.118473|2.272018|2.896374|1.847116|1.682840|1.510849|1.464055|1.568039|1.766388|14.087502|1.314654|1.270643|0.087169|0.088090|0.094113|0.125235|0.144462|0.145342|0.127222|0.500000| |4.557140|6.453319|7.302481|12.576705|17.569183|8.826412|6.917452|38.742306|8.761843|7.475905|4.625702|4.286410|3.492303|3.127913|3.239131|3.851439|2.562566|4.029642|3.359544|2.771490|2.795345|2.567022|2.915050|0.058301|1.990133|1.961664|2.099349|2.709251|1.738108|1.599374|1.439259|1.389104|1.477083|1.654664|13.037515|1.252002|1.202126|0.110722|0.107423|0.126887|0.149755|0.222407|0.205536|0.145512|0.304532|0.500000| |3.788887|4.526829|6.270357|9.473704|8.861190|17.540294|8.856859|34.680946|8.648304|7.448710|3.568680|3.243560|2.665537|2.424836|2.548222|3.041672|2.045075|3.335196|2.642263|2.082970|2.103850|1.950475|2.305614|0.046340|1.587013|1.595211|1.701854|2.195837|1.445372|1.341443|1.229191|1.199349|1.271731|1.399223|10.964195|1.097059|1.062038|0.089013|0.097078|0.112929|0.106118|0.127821|0.223665|0.145412|0.173937|0.210700|0.500000| |3.113830|3.807876|5.106940|9.399365|8.910997|17.594646|8.832466|41.687750|12.711596|8.218625|4.054699|3.810136|3.003590|2.628434|2.703617|3.248011|2.187336|3.560130|2.800008|2.179825|2.238864|2.034385|2.398033|0.048238|1.622395|1.681239|1.794531|2.297913|1.509743|1.392689|1.275489|1.248940|1.330887|1.467892|11.590716|1.140414|1.110272|0.075350|0.082025|0.087904|0.096342|0.106250|0.150806|0.126752|0.213730|0.174066|0.303393|0.500000| |3.047989|3.580965|4.041731|6.237858|6.814361|8.750951|17.528532|25.165647|6.568562|5.263514|3.026773|3.000824|2.571096|2.294634|2.300737|2.596449|1.981475|3.184874|2.655255|2.159095|2.268822|2.172081|2.524485|0.049652|1.749980|1.750462|1.720846|2.268053|1.486638|1.395355|1.270163|1.222732|1.282688|1.414055|10.868143|1.115273|1.083804|0.076845|0.075640|0.090161|0.087363|0.112098|0.126540|0.094126|0.169094|0.205117|0.210395|0.172532|0.500000| |2.624631|3.009465|3.559698|5.559317|5.487145|8.799123|17.573104|24.316144|6.761161|5.196897|2.808786|2.781601|2.365808|2.104781|2.113992|2.396399|1.826515|2.977798|2.419120|1.918229|2.015631|1.910845|2.262752|0.044765|1.560553|1.596731|1.582905|2.075741|1.375219|1.291183|1.185587|1.149920|1.207873|1.321863|10.176113|1.055674|1.032219|0.065721|0.067645|0.077129|0.075137|0.088751|0.110971|0.087588|0.140933|0.141021|0.212950|0.212020|0.302053|0.500000| |2.657167|3.185260|3.666683|6.206750|6.821280|8.766591|17.532798|27.476594|7.911694|5.512447|3.303390|3.429615|2.867840|2.462358|2.410522|2.718252|2.108084|3.376339|2.812672|2.264684|2.438153|2.287107|2.644667|0.051957|1.795876|1.864713|1.815265|2.378964|1.555769|1.452236|1.320590|1.274662|1.342666|1.484045|11.469489|1.160313|1.134732|0.067408|0.067734|0.075668|0.081505|0.096448|0.107382|0.088342|0.204566|0.170266|0.172871|0.210454|0.301170|0.302252|0.500000| |2.745741|3.511161|3.820996|7.129149|5.210422|4.096003|3.584773|47.197209|13.577080|8.247562|8.928627|17.762319|8.903580|5.640337|4.949015|5.640860|4.089958|6.172840|4.998867|3.811646|3.992944|3.164401|3.576568|0.073481|2.250811|2.493644|2.951739|3.596531|2.252881|1.986380|1.769944|1.736446|1.904882|2.188727|18.240598|1.538172|1.490688|0.071165|0.072721|0.070780|0.104656|0.099110|0.093069|0.098612|0.189410|0.122922|0.095669|0.119263|0.090759|0.085728|0.110101|0.500000| |2.358827|2.868497|2.848694|4.645433|3.351161|2.762605|2.568272|27.783711|6.975621|5.780342|5.663953|8.952101|17.728630|8.886477|5.634034|4.949345|6.934053|9.224617|8.694332|6.178329|6.578250|4.357754|4.893638|0.104390|2.867216|3.379922|4.634757|5.334407|3.150408|2.645950|2.285821|2.234487|2.511811|3.028509|26.439171|1.916667|1.842956|0.063869|0.062682|0.060174|0.088453|0.081793|0.070284|0.074944|0.109690|0.087865|0.068314|0.077466|0.068410|0.063318|0.077553|0.215434|0.500000| |3.075857|3.594984|3.288079|4.673861|2.918675|2.408496|2.118924|27.731976|5.762849|6.910947|5.654165|4.946559|5.641464|8.913144|17.741504|8.924696|7.181285|12.254494|6.829711|4.419630|3.451950|2.805715|3.459323|0.076952|2.259341|2.266064|3.944383|4.370041|2.743911|2.309848|2.065604|2.088391|2.391988|2.805880|25.923352|1.824033|1.682498|0.085437|0.086045|0.073291|0.124965|0.093290|0.077038|0.092653|0.083791|0.079056|0.063902|0.066433|0.057726|0.053208|0.059507|0.107524|0.124024|0.500000| |4.155307|5.245838|5.181740|7.279552|3.936899|3.158455|2.599504|47.097888|8.180497|13.228457|8.919217|5.639013|4.951041|5.644510|8.919322|17.759432|4.134927|6.859140|4.555134|3.270629|2.850450|2.400533|2.891181|0.061817|1.921706|1.933663|2.747046|3.253803|2.089381|1.832201|1.661592|1.664528|1.849754|2.098982|18.048626|1.488328|1.401154|0.106414|0.120426|0.096006|0.192756|0.122895|0.111350|0.156502|0.107579|0.102285|0.084858|0.087863|0.069613|0.064743|0.071166|0.124296|0.107546|0.214801|0.500000| |2.287196|2.608018|2.333895|3.395160|2.462514|2.069696|1.987680|17.858706|4.168460|4.038457|3.190504|3.544736|4.460343|4.990758|4.087582|3.355336|5.931537|8.233012|12.599445|17.621200|8.732039|7.379516|8.929037|0.224853|5.267844|4.575766|7.520355|10.585530|5.061923|4.140170|3.221522|2.927288|3.206502|4.136165|32.213331|2.377306|2.153920|0.066238|0.059645|0.058010|0.080742|0.076784|0.058888|0.060910|0.073927|0.070774|0.053779|0.055290|0.056089|0.049656|0.057735|0.087924|0.127076|0.109554|0.081600|0.500000| |2.733981|3.280315|2.917051|4.365008|3.115600|2.507821|2.351273|23.129157|5.266046|5.065515|4.462614|5.085517|6.785115|7.725264|5.860160|4.673179|7.472273|9.208514|12.563287|17.695236|8.816064|6.000264|6.346077|0.141535|3.821889|3.692112|5.818503|6.961391|3.739896|3.114757|2.575640|2.433010|2.698590|3.356228|28.305777|2.041298|1.887153|0.077929|0.070714|0.068163|0.104709|0.096878|0.071679|0.075144|0.095185|0.088964|0.064341|0.066804|0.065849|0.057705|0.068397|0.118810|0.177106|0.143683|0.107270|0.305823|0.500000| |2.337659|2.803632|2.649310|4.157624|3.208382|2.640431|2.587329|21.997843|5.427413|4.630406|3.959376|5.086241|6.385415|5.279017|4.022908|3.634526|4.958695|6.785472|8.219516|8.805368|17.591350|9.018112|7.627198|0.149709|4.173230|4.755170|4.633518|6.126245|3.427313|2.984035|2.475014|2.299373|2.484153|3.013022|23.780510|1.949082|1.861561|0.064961|0.060260|0.060442|0.084125|0.084556|0.067171|0.067400|0.103935|0.090206|0.065684|0.070750|0.071880|0.063151|0.078582|0.135385|0.213920|0.096632|0.084777|0.179558|0.231857|0.500000| |1.990885|2.311734|2.205359|3.381850|2.539794|2.174733|2.129020|18.484138|4.602836|4.044562|3.282547|4.085633|5.382700|4.861167|3.631177|3.144986|5.390382|7.565324|10.179836|8.778666|17.591461|8.826599|9.681941|0.206764|4.617588|6.532768|6.348651|8.660587|4.576618|3.811879|3.056025|2.817108|3.085003|3.893232|30.244874|2.318249|2.220985|0.055585|0.052333|0.051565|0.069598|0.067794|0.056253|0.057602|0.079965|0.070352|0.054961|0.059401|0.058655|0.053271|0.064093|0.108197|0.193236|0.090778|0.074621|0.185352|0.180643|0.305430|0.500000| |2.163263|2.467166|2.238510|3.294286|2.536502|2.158618|2.162051|16.639577|4.011196|3.674186|2.792782|3.162001|3.643049|3.546037|3.027207|2.738708|3.665334|5.410308|6.383357|7.046080|8.830815|17.618475|12.361811|0.207260|7.679374|5.686698|4.207095|6.459477|3.663846|3.413669|2.740758|2.419830|2.505670|3.000782|21.593301|2.038560|1.911767|0.062213|0.055289|0.056477|0.072821|0.075523|0.058060|0.057083|0.077179|0.074582|0.055510|0.056756|0.062153|0.053727|0.063827|0.083867|0.108292|0.078537|0.067737|0.215837|0.172566|0.206767|0.173711|0.500000| |1.941876|2.222537|2.092295|3.152527|2.481985|2.156854|2.204824|16.190360|4.045174|3.535993|2.671459|3.136374|3.574955|3.264660|2.736829|2.527341|3.331973|4.996508|5.620744|5.450637|8.767821|17.619621|12.378950|0.183183|6.546459|7.525462|3.799477|5.781848|3.424207|3.239574|2.649038|2.347935|2.415725|2.849073|20.296954|1.996801|1.924533|0.054752|0.050044|0.051320|0.064683|0.067450|0.054779|0.053541|0.077273|0.071423|0.054684|0.057394|0.062581|0.055062|0.066668|0.086808|0.112844|0.069866|0.062259|0.145407|0.132651|0.223771|0.204087|0.302731|0.500000| |1.688348|1.854465|1.718028|2.484757|1.914318|1.705949|1.740901|12.650937|3.107714|2.865811|2.030719|2.247449|2.510873|2.464955|2.177623|2.001343|2.627541|4.153363|4.383029|3.911045|4.567108|7.080026|12.323791|0.179662|17.631210|6.925297|3.276253|5.409685|3.504135|3.703638|3.009415|2.519665|2.456092|2.801606|18.385790|2.151690|2.043234|0.048550|0.043781|0.044867|0.053710|0.055708|0.045482|0.044547|0.057187|0.055700|0.044441|0.045320|0.049999|0.044382|0.051208|0.061090|0.075134|0.058103|0.050920|0.121177|0.095862|0.110760|0.115731|0.201309|0.193435|0.500000| |1.581203|1.721689|1.596883|2.294635|1.731471|1.547931|1.556515|11.890043|2.906432|2.732991|1.925887|2.115839|2.406698|2.432881|2.147387|1.935045|2.709141|4.378620|4.602060|3.854306|4.174139|5.592279|12.315172|0.218587|17.654386|7.266921|3.712201|6.621821|4.570393|5.315078|4.077334|3.192993|3.011124|3.433758|21.032230|2.647342|2.465365|0.045567|0.041489|0.041745|0.050409|0.050841|0.042034|0.041940|0.051414|0.049821|0.040560|0.041516|0.044281|0.039939|0.045492|0.056769|0.071905|0.058326|0.049399|0.123490|0.091362|0.097159|0.111622|0.150005|0.138785|0.299665|0.500000| |1.827115|1.999771|1.815604|2.594129|1.955838|1.717670|1.717908|13.231620|3.182975|3.024278|2.165488|2.360975|2.688388|2.752253|2.442634|2.192370|3.017882|4.746373|5.196506|4.763026|4.897633|6.984564|12.328532|0.224564|17.647984|5.637645|3.938006|6.734934|4.191896|4.330369|3.372405|2.804189|2.769079|3.243992|21.266435|2.338151|2.145057|0.053226|0.047421|0.047934|0.058848|0.059793|0.047547|0.047244|0.057892|0.057114|0.045054|0.045562|0.049329|0.043632|0.049939|0.062497|0.078681|0.066270|0.055811|0.165700|0.114334|0.113505|0.118943|0.226877|0.156889|0.299040|0.299908|0.500000| |1.637789|1.843000|1.768082|2.649988|2.015658|1.794219|1.800693|14.244657|3.597038|3.193677|2.368093|2.781352|3.301435|3.106143|2.552196|2.288879|3.461842|5.423645|5.994498|4.756393|6.571464|7.163588|12.292603|0.222495|5.628366|17.671926|4.662984|7.605845|4.754577|4.492794|3.567501|3.107562|3.188299|3.819404|25.445468|2.557164|2.522114|0.045966|0.043228|0.043106|0.054275|0.054008|0.046100|0.046486|0.062082|0.056256|0.045891|0.049045|0.049958|0.045941|0.054073|0.076348|0.108536|0.066478|0.056577|0.125944|0.107319|0.146874|0.233334|0.143329|0.197294|0.142717|0.145955|0.126295|0.500000| |1.508299|1.664639|1.581112|2.319917|1.752520|1.575293|1.582968|12.329941|3.076269|2.814969|2.014242|2.280002|2.643885|2.596049|2.216162|1.989500|2.935534|4.760695|5.015946|3.924952|4.664501|5.601418|12.329152|0.227409|7.068848|17.658137|4.178227|7.444389|5.270985|5.850060|4.481763|3.582171|3.435960|3.970747|23.931235|2.913116|2.851966|0.042750|0.039899|0.039807|0.048863|0.048673|0.041475|0.041762|0.052909|0.049391|0.040830|0.042869|0.044295|0.040715|0.046903|0.061978|0.082599|0.059242|0.050124|0.113575|0.090334|0.106717|0.143141|0.127028|0.148062|0.168122|0.219475|0.145820|0.300976|0.500000| |1.570839|1.748322|1.667524|2.470685|1.909207|1.717606|1.755976|12.946319|3.264875|2.909471|2.090232|2.394764|2.717304|2.568844|2.196402|2.016585|2.761065|4.377470|4.601588|3.848249|5.054090|6.877712|12.319656|0.180943|7.136943|17.636530|3.499522|5.710622|3.754333|3.876853|3.176749|2.700124|2.657730|3.040434|19.894964|2.293978|2.265171|0.044326|0.041174|0.041753|0.050753|0.051817|0.044022|0.043553|0.058221|0.054109|0.044158|0.046452|0.049381|0.044960|0.052618|0.066450|0.085599|0.057655|0.050646|0.107951|0.091585|0.121770|0.148307|0.148894|0.219658|0.209792|0.182113|0.143658|0.299090|0.298891|0.500000| |1.492349|1.617904|1.511823|2.168049|1.597029|1.431198|1.413166|11.536715|2.810216|2.695590|1.894274|2.069678|2.408305|2.521682|2.215478|1.944678|2.991487|5.053217|5.114187|3.757368|3.720711|4.090823|7.979213|0.196560|5.831980|5.566639|4.749793|9.347690|8.848468|17.708346|8.944933|5.601856|4.920613|5.641122|28.717647|4.086812|3.581400|0.042861|0.039795|0.039055|0.048036|0.046737|0.039448|0.040359|0.047266|0.045201|0.037638|0.038897|0.039664|0.036464|0.041114|0.054710|0.071872|0.061473|0.049710|0.118338|0.087032|0.085507|0.107165|0.105368|0.099269|0.125499|0.205954|0.148027|0.133859|0.196940|0.124331|0.500000| |1.279997|1.367905|1.292531|1.839087|1.345035|1.225102|1.207385|9.864669|2.413641|2.343137|1.588590|1.707481|1.943463|2.039549|1.841853|1.637917|2.386210|4.230831|3.774832|2.641504|2.590040|2.706149|4.610854|0.104767|3.397406|3.485073|3.418510|5.645355|5.670979|8.987489|17.711424|8.896518|5.658341|4.998334|24.449456|7.020345|5.708727|0.036630|0.034518|0.033651|0.040408|0.039030|0.033907|0.034901|0.039446|0.037785|0.032449|0.033549|0.033721|0.031495|0.034939|0.045406|0.057262|0.051780|0.042528|0.079346|0.064332|0.062799|0.075664|0.070963|0.069085|0.081840|0.111690|0.089438|0.090537|0.117406|0.084857|0.216962|0.500000| |1.374424|1.477369|1.411085|2.014901|1.431868|1.297375|1.247545|11.200111|2.720427|2.709856|1.844181|1.964850|2.283950|2.503060|2.265908|1.953021|3.108146|6.107832|4.548467|2.791637|2.565652|2.390072|3.662587|0.086094|2.449018|2.690413|4.315970|5.784633|5.614979|4.920753|5.637772|8.912149|17.717332|8.884179|44.411845|6.978963|5.388804|0.038961|0.037723|0.035655|0.044459|0.041184|0.036469|0.038802|0.041967|0.039485|0.034377|0.036039|0.034331|0.032534|0.035966|0.051136|0.066281|0.065345|0.050652|0.079101|0.069125|0.063341|0.076955|0.062319|0.060345|0.060212|0.071603|0.067117|0.077451|0.081008|0.065124|0.106978|0.124100|0.500000| |1.197081|1.269268|1.212280|1.715096|1.229809|1.127912|1.095177|9.387964|2.289858|2.278622|1.505645|1.588886|1.794474|1.923279|1.779663|1.578540|2.264971|4.285696|3.322180|2.182002|2.062944|2.011282|3.118292|0.070774|2.192429|2.322392|2.958698|4.225914|3.974177|4.196461|5.637601|8.923957|7.222760|4.752575|25.320346|17.561936|8.850816|0.034049|0.032820|0.031341|0.037714|0.035520|0.031676|0.033288|0.035789|0.034118|0.030057|0.031230|0.030289|0.028751|0.031474|0.041940|0.051864|0.051099|0.041504|0.062995|0.054957|0.051652|0.060696|0.053202|0.051761|0.054740|0.065875|0.059868|0.064701|0.071473|0.057824|0.096767|0.143208|0.217449|0.500000| |1.173480|1.241745|1.180612|1.667643|1.205973|1.107023|1.082895|9.023621|2.203422|2.176942|1.439741|1.523192|1.712712|1.817483|1.678493|1.499198|2.114362|3.891830|3.173960|2.153938|2.064955|2.075550|3.297190|0.074112|2.388314|2.464115|2.807573|4.208224|3.987621|4.718475|7.082502|8.923378|5.727943|4.255267|22.209169|17.550115|8.846323|0.033503|0.031984|0.030842|0.036705|0.035006|0.030983|0.032224|0.035091|0.033669|0.029504|0.030498|0.030103|0.028423|0.031144|0.040411|0.049684|0.047867|0.039402|0.063256|0.054004|0.051446|0.060219|0.055139|0.053561|0.059487|0.073796|0.064815|0.066820|0.077658|0.061679|0.112010|0.211439|0.145218|0.304389|0.500000| |1.071305|1.136254|1.095606|1.557489|1.129365|1.046893|1.026599|8.499532|2.101278|2.052548|1.342670|1.427149|1.589850|1.656812|1.527925|1.381718|1.894617|3.505210|2.778497|1.876082|1.845626|1.831141|2.842474|0.062471|2.011511|2.207975|2.390978|3.464458|3.109714|3.430917|4.465990|5.482899|4.389122|3.399110|19.177793|8.792149|17.564368|0.030313|0.029301|0.028285|0.033416|0.031932|0.028847|0.030005|0.032945|0.031278|0.027849|0.029052|0.028359|0.027093|0.029620|0.038276|0.046468|0.043130|0.036326|0.053513|0.047464|0.046756|0.054776|0.048018|0.048272|0.051355|0.060977|0.053652|0.061466|0.068792|0.056185|0.084130|0.127902|0.122927|0.213303|0.213321|0.500000| |1.130755|1.207502|1.161950|1.661690|1.213171|1.119950|1.103340|9.040573|2.241643|2.161657|1.437445|1.545949|1.737376|1.795861|1.630490|1.469173|2.066184|3.755618|3.110840|2.118013|2.119738|2.131203|3.406131|0.074936|2.396733|2.717013|2.721357|4.090109|3.782272|4.435923|6.099514|6.786948|4.941970|3.934592|21.077767|8.754034|17.551600|0.032006|0.030749|0.029856|0.035508|0.034151|0.030577|0.031630|0.035601|0.033669|0.029654|0.031004|0.030526|0.029018|0.031990|0.041565|0.051421|0.045620|0.038304|0.060633|0.052734|0.053007|0.063570|0.055164|0.056172|0.060692|0.074105|0.062661|0.075069|0.087591|0.068325|0.108005|0.181318|0.125508|0.172885|0.210359|0.301519|0.500000| 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