Version2.0 2020-02-02T17:26:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+](CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc3cc4c(cc(cc4[nH]c3=O)C)C C06193194 RHF 6-31G(d) (6D,7F) CC[NH+](CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc3cc4c(cc(cc4[nH]c3=O)C)C C01[X(C28H37N4O3S1)] 213 C1 618 CC[NH+](CCCNC(=S)N(Cc1cc2c(C)cc(cc2[nH]c1=O)C)Cc1ccc2c(c1)OCO2)CC CC[NH+](CCCNC(=S)N(Cc1cc2c(C)cc(cc2[nH]c1=O)C)Cc1ccc2c(c1)OCO2)CC CC[NH+](CC)CCCNC(=S)N(Cc1ccc2OCOc2c1)CC3=Cc4c(C)cc(C)cc4NC3=O InChIKey=CGPDMKHPXAYCDT-UHFFFAOYSA-O InChI=1S/C28H36N4O3S/c1-5-31(6-2)11-7-10-29-28(36)32(16-21-8-9-25-26(14-21)35-18-34-25)17-22-15-23-20(4)12-19(3)13-24(23)30-27(22)33/h8-9,12-15H,5-7,10-11,16-18H2,1-4H3,(H,29,36)(H,30,33)/p+1 InChI=1/C28H36N4O3S/c1-5-31(6-2)11-7-10-29-28(36)32(16-21-8-9-25-26(14-21)35-18-34-25)17-22-15-23-20(4)12-19(3)13-24(23)30-27(22)33/h8-9,12-15H,5-7,10-11,16-18H2,1-4H3,(H,29,36)(H,30,33)/p+1/fC28H37N4O3S/h29-31H/q+1 CC[NH+](CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc3cc4c(cc(cc4[nH]c3=O)C)C C01[X(C28H37N4O3S1)] 213 C01 618 CC[NH+](CCCNC(=S)N(Cc1cc2c(C)cc(cc2[nH]c1=O)C)Cc1ccc2c(c1)OCO2)CC CC[NH](CCCN[C@@H](N(Cc1cc2c(C)cc(cc2[nH]c1=O)C)Cc1ccc2c(c1)OCO2)S)CC CC[NH](CC)CCCN[C@H](S)N(Cc1ccc2OCOc2c1)CC3=Cc4c(C)cc(C)cc4NC3=O InChIKey=CBFIXRWJKYYDHW-NDEPHWFRSA-N InChI=1S/C28H39N4O3S/c1-5-31(6-2)11-7-10-29-28(36)32(16-21-8-9-25-26(14-21)35-18-34-25)17-22-15-23-20(4)12-19(3)13-24(23)30-27(22)33/h8-9,12-15,28-29,31,36H,5-7,10-11,16-18H2,1-4H3,(H,30,33)/t28-/m0/s1 InChI=1/C28H39N4O3S/c1-5-31(6-2)11-7-10-29-28(36)32(16-21-8-9-25-26(14-21)35-18-34-25)17-22-15-23-20(4)12-19(3)13-24(23)30-27(22)33/h8-9,12-15,28-29,31,36H,5-7,10-11,16-18H2,1-4H3,(H,30,33)/t28-/m0/s1/f/h30H 3967.4331413955 -1921.5702137 1-A 28441.4645 136 482 618 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.93296 -20.66012 -20.66007 -20.58993 -15.84792 -15.67811 -15.67101 -15.66255 -11.44267 -11.44223 -11.43664 -11.43323 -11.42246 -11.40467 -11.37544 -11.37334 -11.37173 -11.36416 -11.35991 -11.35638 -11.35489 -11.33963 -11.32807 -11.32661 -11.31677 -11.31553 -11.30797 -11.30611 -11.30285 -11.29856 -11.29722 -11.29701 -11.29294 -11.28569 -11.28304 -11.28231 -8.94480 -6.62819 -6.62529 -6.62435 -1.54870 -1.48702 -1.46055 -1.43790 -1.39058 -1.34235 -1.30704 -1.22616 -1.22475 -1.21901 -1.21601 -1.17922 -1.15801 -1.12515 -1.12044 -1.09855 -1.08759 -1.07663 -1.04908 -1.03593 -1.03574 -1.03359 -1.00864 -0.99839 -0.98540 -0.96527 -0.94680 -0.93889 -0.91510 -0.91377 -0.88192 -0.86989 -0.86115 -0.84727 -0.84189 -0.82732 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1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 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 17328.3343 36243.9086 47756.0366 0.99998 -0.00071 0.00616 0.00064 0.99993 0.01215 -0.00616 -0.01215 0.99991 1 0.00500 0.00239 0.00181 0.10415 0.04979 0.03779 12.24 19.62 20.03 31.54 40.23 47.28 57.41 62.61 74.40 82.59 101.79 114.76 127.82 138.53 150.40 160.62 162.42 174.55 198.83 222.13 256.55 269.18 277.11 303.67 309.94 328.14 332.23 359.23 372.69 387.51 401.90 418.33 431.82 446.11 462.45 498.15 516.36 538.12 544.77 560.70 591.94 626.93 666.79 675.87 681.24 693.79 699.28 719.31 738.00 777.33 786.50 802.52 840.37 850.85 876.19 881.46 929.92 950.92 960.84 1002.23 1010.45 1040.95 1095.93 1131.79 1144.52 1155.48 1167.72 1175.35 1187.23 1208.00 1224.00 1238.06 1247.62 1263.04 1293.64 1298.16 1309.63 1340.51 1359.52 1363.85 1415.70 1418.88 1420.05 1441.37 1464.72 1489.49 1503.26 1512.18 1527.01 1555.00 1562.17 1575.65 1593.94 1603.06 1606.88 1627.54 1631.74 1654.28 1677.65 1683.65 1684.69 1698.01 1702.30 1708.48 1741.43 1761.70 1767.40 1806.02 1814.13 1838.81 1839.55 1858.72 1863.93 1875.83 1882.96 1898.72 1905.05 1929.59 1944.87 1969.20 1983.68 1992.07 2002.22 2018.72 2034.65 2042.12 2051.65 2079.96 2084.71 2102.20 2110.23 2116.33 2136.83 2162.40 2186.82 2191.69 2200.91 2218.24 2228.99 2247.81 2253.38 2254.84 2263.88 2272.30 2273.86 2275.38 2281.05 2282.69 2284.19 2315.56 2320.81 2342.75 2347.50 2351.72 2353.03 2355.24 2357.72 2358.41 2367.77 2368.93 2370.70 2379.23 2384.04 2387.80 2389.63 2394.24 2409.83 2410.39 2467.61 2474.27 2546.14 2614.78 2620.50 2635.50 2636.08 2730.87 4615.62 4617.26 4619.74 4631.84 4636.54 4637.06 4648.63 4673.95 4694.67 4696.37 4701.31 4709.82 4719.37 4722.91 4727.31 4736.25 4737.19 4743.76 4748.13 4761.10 4761.88 4763.48 4781.13 4802.38 4813.11 4821.04 4821.68 4824.55 4834.29 4840.79 4848.60 4873.72 4883.98 4897.76 5314.26 5465.99 5538.94 0.670524 0.704768 0.705712 0.597664 -1920.899690 -1920.865446 -1920.864502 -1920.972550 3.623948D-04 MUNgauss RevisionA2.0 retrievium 02-Feb-2020 DUDE CC[NH+](CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc3cc4c(cc(cc4[nH]c3=O)C)C C06193194 RHF 6-31G(d) (6D,10F) C1 509.258638 |X|Y|Z| 88.828348 137.024782 42.128616 80.040409 22 6 7 8 18 2 2 |36.858105| |12.523167|36.858105| |7.559657|12.621372|53.358707| |7.487410|9.306754|25.711020|0.500000| |5.958862|7.619065|17.173757|0.258538|36.858105| |4.430628|4.994312|10.290407|0.208005|12.522683|36.858105| |4.996118|7.621654|17.176171|0.258707|7.618949|5.965978|36.858105| |4.418071|5.921267|10.269940|0.208554|4.997836|4.453933|12.493927|36.858105| |3.301214|4.187849|6.717697|0.132473|3.845991|3.593499|7.629450|12.446256|36.858105| |2.904232|3.450989|5.233656|0.108457|3.086941|2.962762|5.053891|7.834346|13.185239|53.358707| |2.406996|2.790852|4.170376|0.085669|2.594638|2.537165|3.865907|5.114659|7.790266|18.945025|36.858105| |2.173195|2.536578|3.832975|0.076820|2.489946|2.459746|3.582661|4.233686|6.357287|9.730098|11.357647|388.023441| |2.194946|2.464606|3.591846|0.074919|2.259256|2.220942|3.150311|4.055703|5.244546|11.355285|14.102986|50.578757|53.358707| |2.269113|2.482734|3.583583|0.076644|2.232101|2.202834|3.025078|3.959395|4.575576|9.507601|7.730547|33.788065|17.726720|36.858105| |1.972103|2.109615|3.045183|0.065424|1.951542|1.960318|2.498466|3.096256|3.450394|6.301313|5.227791|27.442817|10.467743|12.564872|36.858105| 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|1.381711|1.457557|1.958327|0.040148|1.299494|1.251696|1.553194|1.739081|1.880493|2.898866|2.296928|14.929707|3.570095|2.624726|2.639225|2.910630|2.730119|2.387883|2.230430|2.313953|3.519585|1.935241|3.851871|3.062649|3.923038|5.077365|7.940471|13.877690|36.858105| |1.446223|1.526062|2.025650|0.041352|1.338423|1.276918|1.601982|1.789444|1.920406|2.933701|2.281814|14.750536|3.480962|2.560685|2.488907|2.701508|2.479300|2.171603|2.055683|2.165788|3.245499|1.771109|3.488915|2.910610|3.762542|4.491374|6.805073|7.840324|13.553613|36.858105| |1.604876|1.708498|2.256091|0.045913|1.474527|1.395783|1.798532|2.029962|2.191966|3.376702|2.614344|16.598380|3.987397|2.911965|2.725505|2.904775|2.571082|2.241872|2.155446|2.326054|3.366073|1.808006|3.540263|3.323823|4.515636|5.120897|7.840169|6.796779|7.947368|13.868452|36.858105| |1.705098|1.835003|2.452472|0.050024|1.589956|1.510402|1.986053|2.285309|2.525023|4.012647|3.190449|19.771558|5.043023|3.621448|3.328100|3.505772|2.991114|2.584409|2.509974|2.768571|3.847261|2.033107|3.988555|4.393714|6.750247|7.881087|13.702070|7.882912|6.925967|7.952692|13.635165|36.858105| |1.927246|2.106446|2.804355|0.056923|1.789462|1.682685|2.305469|2.701923|3.028912|4.890695|3.843814|22.986160|5.988377|4.196363|3.569346|3.582810|2.944762|2.569396|2.563716|2.923563|3.906398|2.025763|3.917607|5.027684|7.964623|7.051357|8.010956|5.192214|4.613366|5.209149|7.910169|13.814795|53.358707| |2.015960|2.206168|2.885183|0.058181|1.833196|1.703116|2.356853|2.737128|3.009561|4.712843|3.552879|21.487269|5.268561|3.737372|3.151046|3.148380|2.625931|2.312772|2.312998|2.623553|3.566610|1.857468|3.566770|4.169133|5.805177|5.150636|5.809764|4.265120|4.051907|4.819568|7.361007|9.267665|25.995028|0.500000| |2.062775|2.291897|3.113735|0.063336|1.965717|1.857455|2.627341|3.176469|3.729110|6.403654|5.290696|29.575603|8.628003|5.586982|4.372047|4.106317|3.236167|2.856231|2.941205|3.502478|4.409936|2.228180|4.263357|7.365406|12.966227|7.858763|6.663964|4.459148|3.768240|3.931004|5.146189|7.766936|19.001998|0.265265|36.858105| |2.346920|2.668519|3.616033|0.072952|2.233994|2.081347|3.125364|3.889517|4.688396|8.176673|6.302976|33.306116|9.096936|5.730889|4.150441|3.733969|2.954436|2.660870|2.799697|3.390802|4.240528|2.122986|3.994455|6.460236|7.989895|5.359796|4.682573|3.476050|3.065692|3.240350|4.110949|5.399897|11.625276|0.222160|15.701829|73.516695| |1.353260|1.416200|1.866590|0.038039|1.242502|1.183334|1.459781|1.607795|1.701160|2.548671|1.951995|12.784697|2.913156|2.152843|2.097704|2.264899|2.118222|1.880936|1.781087|1.857839|2.853707|1.571225|3.073454|2.371162|2.912278|3.312862|4.422047|5.017441|7.560793|12.625262|7.583423|5.024257|5.269796|0.105857|3.073245|4.740466|36.858105| |1.346050|1.424664|1.955316|0.040345|1.303611|1.275499|1.563980|1.762667|1.937424|3.039226|2.496636|16.373394|4.017420|2.927146|3.147001|3.514855|3.444363|3.052392|2.802602|2.825275|4.406086|2.436891|4.931690|3.619610|4.386773|6.347778|7.482038|12.605750|7.616960|4.999265|4.416019|4.998834|5.265816|0.091090|3.637447|5.261542|3.797780|36.858105| |17.555571|8.795394|9.278884|0.218534|5.190898|4.244754|4.761168|4.573689|3.357234|4.135760|2.494081|15.676640|3.130947|2.430443|2.113261|1.970822|1.758810|1.685651|1.771818|1.978848|2.905630|1.506052|2.713795|1.986264|1.945028|1.738506|1.654367|1.486056|1.420777|1.482192|1.643520|1.753148|2.693059|0.057168|2.125540|4.284079|1.382016|1.390866|0.500000| |17.590236|8.945215|7.537910|0.148561|4.619537|3.575635|4.155137|3.808103|2.981667|3.645372|2.253319|14.485160|2.830582|2.150943|1.876432|1.768836|1.585742|1.514188|1.579634|1.752010|2.599037|1.355831|2.451414|1.840173|1.831214|1.646592|1.589636|1.432419|1.384360|1.459809|1.621748|1.706172|2.620841|0.056503|2.030649|4.089842|1.374788|1.330795|0.302610|0.500000| |17.593697|8.719210|9.173626|0.185597|6.411519|4.801028|4.444864|3.803947|2.943746|3.526044|2.189976|14.327846|2.723695|2.058130|1.817286|1.695342|1.533990|1.486470|1.566384|1.731823|2.606626|1.355268|2.421575|1.761052|1.716299|1.545904|1.475899|1.336813|1.283665|1.337581|1.472358|1.558977|2.373438|0.050377|1.861346|3.719614|1.256862|1.257557|0.300281|0.302996|0.500000| |8.764186|17.622152|12.412993|0.183139|7.418342|4.689822|6.626118|4.912222|3.795969|4.231869|2.587797|17.224155|3.104647|2.257533|1.935738|1.779522|1.586470|1.533397|1.629813|1.831854|2.694625|1.385549|2.476544|2.007551|1.954361|1.727597|1.642659|1.466709|1.403769|1.473230|1.645783|1.756265|2.733574|0.058660|2.167286|4.461888|1.374337|1.365867|0.172161|0.211887|0.208032|0.500000| |8.869881|17.665495|12.360756|0.211358|5.632107|4.139741|7.579446|6.839414|4.739745|5.353264|3.101422|19.515934|3.719883|2.758108|2.292645|2.096889|1.832123|1.747976|1.856299|2.119763|3.015499|1.542163|2.782036|2.344373|2.298808|1.999093|1.891597|1.664647|1.583959|1.668501|1.889361|2.039898|3.239720|0.069875|2.601466|5.500430|1.539382|1.536092|0.212145|0.215402|0.172557|0.302566|0.500000| |6.907849|7.566442|12.352889|0.211397|17.663263|8.870962|5.629558|4.136746|3.251586|3.692780|2.309550|15.669264|2.792055|2.049452|1.809810|1.656889|1.503433|1.479703|1.585599|1.761308|2.667650|1.372289|2.417463|1.800474|1.713977|1.534310|1.445563|1.307775|1.245690|1.286998|1.413351|1.510758|2.300611|0.048323|1.833019|3.672950|1.202621|1.240352|0.156869|0.146478|0.238160|0.212682|0.148514|0.500000| |4.944673|6.630220|12.412741|0.183148|17.623186|8.764365|7.414355|4.686280|3.835969|4.109549|2.578356|18.069300|3.025971|2.154174|1.881233|1.699123|1.533872|1.516668|1.642146|1.841404|2.765481|1.408998|2.470139|1.950895|1.833504|1.624816|1.518219|1.365084|1.293281|1.334017|1.471095|1.584792|2.431315|0.050939|1.960702|3.969228|1.239382|1.294508|0.118084|0.114258|0.143426|0.206068|0.144844|0.302462|0.500000| |3.821760|4.153590|7.538199|0.148574|8.945992|17.590481|4.623330|3.589861|3.045810|3.488563|2.251067|15.800895|2.709843|1.966349|1.773748|1.605676|1.476043|1.482599|1.612181|1.779063|2.764047|1.413147|2.444819|1.750516|1.626575|1.463425|1.362079|1.240287|1.172314|1.194886|1.299114|1.397583|2.103005|0.043443|1.691601|3.337031|1.112853|1.194114|0.100205|0.088780|0.118529|0.113771|0.096847|0.215433|0.211918|0.500000| |3.810679|4.445997|9.178015|0.185635|8.720432|17.596136|6.424778|4.839941|4.041321|4.440161|2.801335|19.614573|3.279774|2.357184|2.091107|1.852369|1.682786|1.696589|1.874924|2.108787|3.194756|1.606103|2.766836|2.067355|1.883078|1.669303|1.531055|1.380307|1.291649|1.311532|1.434581|1.564342|2.376528|0.048757|1.949323|3.889774|1.208686|1.329319|0.103550|0.087791|0.109328|0.116009|0.108200|0.172581|0.208064|0.302991|0.500000| |4.578784|4.757313|9.278403|0.218545|8.795143|17.555588|5.196663|4.269744|3.387127|3.940900|2.471436|16.665468|2.994529|2.227722|1.997830|1.801598|1.645224|1.646603|1.792726|1.992335|3.045521|1.552012|2.694439|1.894696|1.758933|1.575366|1.460470|1.324264|1.247343|1.270381|1.385265|1.497671|2.261994|0.046630|1.829974|3.624024|1.177855|1.273316|0.128400|0.101187|0.139463|0.118390|0.110905|0.212201|0.172163|0.302600|0.300269|0.500000| |4.138368|5.637595|12.349861|0.210488|7.594161|6.919526|17.659072|8.868683|6.995238|6.407465|3.778538|26.179215|4.156079|2.888211|2.433614|2.117577|1.872350|1.860410|2.064520|2.392740|3.434764|1.706428|2.975855|2.553272|2.311726|1.990743|1.809553|1.598727|1.486990|1.520815|1.692781|1.871298|2.920255|0.060235|2.450461|5.082321|1.386294|1.518387|0.110773|0.096863|0.108135|0.145192|0.148711|0.148850|0.214253|0.146867|0.238538|0.156735|0.500000| |4.700098|7.445421|12.404112|0.183326|6.592538|4.925917|17.615461|8.747838|6.877816|6.305765|3.682314|25.038473|4.089685|2.826934|2.339051|2.072427|1.816460|1.771092|1.929179|2.229855|3.171687|1.593752|2.824093|2.563880|2.403155|2.057116|1.899536|1.664997|1.562404|1.623031|1.830477|2.010973|3.196146|0.067436|2.653231|5.656740|1.483306|1.554497|0.118742|0.114071|0.116010|0.206117|0.214774|0.144226|0.204173|0.113804|0.142925|0.117831|0.302606|0.500000| |4.855688|6.466026|9.317839|0.190058|4.487192|3.854871|8.802688|17.539192|8.827541|9.670162|4.734398|26.950654|5.393842|4.003841|3.090437|2.705966|2.281119|2.169178|2.352660|2.801368|3.733943|1.864781|3.366358|3.152535|2.994965|2.497470|2.282185|1.958782|1.819407|1.893740|2.170963|2.434160|3.974118|0.083634|3.392515|7.537192|1.702482|1.807609|0.141741|0.119363|0.110430|0.143633|0.238989|0.109046|0.116550|0.088570|0.110627|0.104987|0.173378|0.208852|0.500000| |4.258214|5.198731|9.372319|0.222222|4.811640|4.654931|8.851254|17.529362|8.875586|9.780892|4.869182|28.151544|5.472456|4.117481|3.279003|2.780381|2.374825|2.321491|2.589603|3.113434|4.156210|2.040149|3.608737|3.102562|2.798585|2.363652|2.117042|1.842797|1.694686|1.728139|1.940623|2.183723|3.452791|0.070477|2.970194|6.252991|1.553569|1.741962|0.128905|0.100281|0.104071|0.118181|0.156188|0.111880|0.119355|0.102524|0.142156|0.130720|0.213069|0.172614|0.301963|0.500000| |3.011589|3.743008|6.276532|0.124247|3.838787|3.769073|6.996588|8.846145|17.659233|12.609481|7.164842|49.724573|6.586492|4.142870|3.287373|2.701919|2.318191|2.312679|2.650613|3.240876|4.311918|2.071088|3.605597|3.754132|3.162176|2.598275|2.262505|1.949309|1.767326|1.785951|2.009413|2.302561|3.665737|0.073501|3.272642|6.956774|1.588592|1.853849|0.084655|0.075056|0.076753|0.096229|0.111497|0.088718|0.107565|0.089202|0.123379|0.097160|0.211367|0.171094|0.173570|0.213233|0.500000| |3.190839|4.127541|6.246769|0.117324|3.666948|3.306173|6.974527|8.800362|17.537949|12.352244|6.774488|44.304746|6.448206|4.016098|3.091626|2.627731|2.226953|2.159438|2.396311|2.890680|3.844592|1.887371|3.360745|3.845532|3.451335|2.777045|2.464734|2.086125|1.908065|1.967899|2.264883|2.597975|4.300407|0.088613|3.858939|8.853454|1.746537|1.932294|0.087637|0.081831|0.078987|0.108327|0.131836|0.087205|0.105617|0.079606|0.101196|0.085026|0.173119|0.206726|0.210116|0.173429|0.303789|0.500000| |3.009829|3.530668|5.100098|0.106230|2.959594|2.782417|4.687507|7.239535|9.240959|25.928460|9.711240|39.437749|10.745415|7.569715|4.742490|3.854074|3.025923|2.822975|3.122289|3.993510|4.722215|2.293542|4.199073|5.267705|4.779923|3.623684|3.108207|2.541738|2.272238|2.328039|2.724601|3.258418|5.574885|0.110908|5.425291|13.123085|2.011969|2.327068|0.088316|0.078245|0.073312|0.087449|0.115434|0.073669|0.079823|0.067124|0.082860|0.076377|0.115974|0.121908|0.215231|0.182128|0.181212|0.212258|0.500000| |2.313850|2.513909|3.525879|0.075063|2.178562|2.112417|2.930015|3.812102|4.241812|8.363973|6.248850|29.146510|12.297376|17.557893|8.897083|7.362927|4.773557|4.022883|4.227417|5.575432|5.842338|2.861882|5.562696|6.733659|6.882790|5.254554|4.258434|3.365027|2.877846|2.858133|3.329702|4.207496|6.851220|0.123921|6.702778|12.012224|2.376111|3.070450|0.068946|0.061742|0.057738|0.063439|0.078767|0.056139|0.058414|0.052492|0.061875|0.059388|0.076034|0.077190|0.112470|0.107384|0.103194|0.107276|0.208777|0.500000| |2.511491|2.750789|4.052131|0.088423|2.483204|2.470089|3.425523|4.679537|5.207826|11.078011|7.510430|32.925127|12.563267|17.652415|8.979588|6.018499|4.350549|4.055334|4.687808|6.778460|6.552120|3.061474|5.658888|5.641454|4.763224|3.825435|3.152402|2.639678|2.304063|2.274098|2.567447|3.081795|4.852880|0.091723|4.531179|8.796944|1.954027|2.514664|0.075767|0.065142|0.063034|0.068290|0.084732|0.062866|0.065655|0.060422|0.073752|0.070053|0.090632|0.086312|0.129324|0.142311|0.130184|0.119606|0.238006|0.303137|0.500000| |1.883319|1.973612|2.745466|0.058714|1.759175|1.733883|2.188312|2.652218|2.824123|4.867393|3.764330|20.843181|6.778920|7.043701|8.960829|17.718173|8.908496|5.722921|5.012958|5.621572|6.595455|3.444849|7.415735|4.812898|5.250170|5.215799|4.469079|3.836502|3.219925|3.030913|3.306177|4.016951|5.568892|0.099421|4.553717|7.209278|2.510876|3.680777|0.056167|0.050817|0.047950|0.050465|0.060072|0.046155|0.047098|0.043906|0.050269|0.049252|0.057977|0.057948|0.076942|0.076240|0.072701|0.073112|0.109311|0.227913|0.155862|0.500000| |1.558001|1.607618|2.253376|0.048230|1.486681|1.492062|1.764453|2.051631|2.158472|3.502464|2.734239|16.520652|4.562476|4.067941|5.589637|8.780101|17.746887|8.942807|5.637049|4.882646|7.766919|4.646471|12.176554|3.397686|3.468315|3.744418|3.376407|3.282721|2.818927|2.538356|2.579855|2.931578|3.828735|0.070183|2.981906|4.807749|2.186266|3.528853|0.046242|0.042028|0.040451|0.041555|0.047756|0.039292|0.039838|0.038336|0.043196|0.042570|0.047713|0.046718|0.058111|0.059610|0.057641|0.056182|0.074626|0.113424|0.100593|0.213172|0.500000| |1.914238|2.071829|3.104280|0.066632|2.034619|2.106187|2.591255|3.134936|3.607311|6.255785|5.475116|32.142642|9.069198|6.943917|8.768788|5.609486|4.881881|5.633230|8.955039|17.734895|12.230109|4.656610|7.771627|5.426685|4.033063|3.559624|2.838451|2.500983|2.139946|2.023847|2.185209|2.587541|3.782173|0.070025|3.370099|5.978757|1.748905|2.562673|0.056453|0.049800|0.049788|0.053184|0.061151|0.051649|0.054701|0.053071|0.064007|0.059276|0.072996|0.066472|0.081902|0.094122|0.103079|0.087596|0.116338|0.139648|0.188137|0.123475|0.106353|0.500000| |1.412957|1.458301|2.121849|0.045710|1.447210|1.513027|1.655933|1.863631|1.958490|3.024929|2.369173|15.459248|3.621014|2.923827|3.720683|3.730181|4.595470|6.598884|6.595539|4.596520|16.559847|17.612636|16.560905|2.575027|2.328047|2.337851|2.064452|1.997044|1.773147|1.640056|1.675742|1.865209|2.543824|0.048085|2.043750|3.503760|1.469419|2.167010|0.041730|0.037370|0.037581|0.037908|0.042037|0.037984|0.038703|0.039331|0.044492|0.043389|0.046497|0.043145|0.050354|0.055597|0.055243|0.050059|0.060311|0.073389|0.079942|0.086771|0.114562|0.114741|0.500000| |1.329148|1.384786|2.006262|0.042717|1.371234|1.422465|1.582918|1.773191|1.902524|2.941783|2.372224|15.864036|3.661222|2.837064|3.599518|3.608680|4.440610|6.353271|6.352884|4.442693|16.580175|17.665834|16.581473|2.728605|2.453838|2.522134|2.205186|2.162165|1.894323|1.721808|1.742682|1.948729|2.619811|0.049027|2.101147|3.542046|1.533046|2.421232|0.038886|0.035315|0.035309|0.036287|0.040056|0.035921|0.037040|0.037110|0.041946|0.040327|0.044495|0.041707|0.047912|0.051994|0.053783|0.049291|0.058452|0.071353|0.075014|0.084292|0.111432|0.111735|0.297264|0.500000| |1.771052|1.943090|2.791168|0.057930|1.820547|1.807268|2.359596|2.814305|3.396821|5.971107|6.002731|36.318160|12.413794|6.818506|7.059192|5.590975|4.539558|4.414201|5.050784|6.461169|7.223211|3.364180|6.270650|17.617061|8.948225|7.396540|4.738918|3.841613|3.037633|2.795797|3.080264|3.964952|5.737128|0.098203|5.504533|8.529814|2.289019|3.886917|0.051175|0.047212|0.045592|0.050900|0.058655|0.046640|0.050127|0.046010|0.054003|0.049790|0.064639|0.063645|0.076886|0.077962|0.091826|0.090121|0.118789|0.160900|0.142631|0.138379|0.105427|0.171780|0.080748|0.088277|0.500000| |1.874944|2.107858|3.027032|0.061575|1.967113|1.924158|2.637491|3.127695|4.021746|6.934520|7.733096|53.146543|12.614653|5.645493|4.813345|3.950989|3.277369|3.182059|3.588170|4.459852|5.501179|2.623914|4.769830|17.698387|8.910554|6.205794|4.386734|3.470035|2.857472|2.739517|3.114499|4.003478|6.240553|0.108809|6.412818|10.624822|2.263136|3.314525|0.053391|0.050004|0.048086|0.055817|0.064117|0.049955|0.055016|0.048916|0.057824|0.052124|0.072152|0.072733|0.084794|0.083187|0.108081|0.111940|0.133800|0.141010|0.128532|0.105147|0.079870|0.130066|0.065268|0.069810|0.304251|0.500000| |1.579992|1.703386|2.375945|0.049106|1.561059|1.530837|1.950905|2.265126|2.591969|4.287131|3.770255|23.779576|6.672613|4.573041|4.898078|5.065534|4.421117|3.925966|3.849699|4.201441|5.704187|2.937118|5.835936|7.175830|9.163501|17.729546|8.786164|6.928729|4.636633|3.903820|4.152465|5.631387|6.866737|0.110866|5.604570|7.615054|2.991563|7.225095|0.045514|0.042870|0.040702|0.044983|0.051484|0.040680|0.043041|0.039367|0.044891|0.042313|0.052689|0.053482|0.063903|0.062121|0.068642|0.071040|0.090523|0.129155|0.100996|0.140879|0.112789|0.104812|0.070952|0.078972|0.230961|0.163977|0.500000| |1.285158|1.348394|1.813982|0.037225|1.212166|1.171953|1.430031|1.587904|1.705966|2.603764|2.054637|13.519005|3.161531|2.332957|2.382896|2.634689|2.542699|2.251499|2.087696|2.129100|3.339429|1.860627|3.702343|2.675682|3.273262|4.110157|5.641959|8.992637|17.711290|8.897762|5.664828|4.979048|4.981721|0.091858|3.117261|4.652433|7.074437|7.094747|0.036688|0.035779|0.033329|0.036150|0.040440|0.032366|0.033502|0.030608|0.033546|0.032481|0.038191|0.039903|0.045935|0.043174|0.044870|0.047946|0.056221|0.070011|0.057608|0.079682|0.073903|0.054771|0.047491|0.050991|0.074889|0.069970|0.109817|0.500000| |1.659629|1.765670|2.302423|0.046641|1.501774|1.409305|1.826146|2.047387|2.186179|3.314173|2.511920|15.983947|3.736433|2.731673|2.509353|2.637599|2.332155|2.051263|1.988285|2.154463|3.124870|1.675979|3.253927|3.017440|3.948435|4.176394|5.607693|4.911509|5.633651|8.928836|17.705835|8.884036|9.826145|0.221346|4.758654|7.183195|6.982106|3.534497|0.047002|0.046962|0.042155|0.047418|0.054482|0.040141|0.041688|0.036448|0.040034|0.038792|0.047403|0.052009|0.061436|0.053940|0.055284|0.063327|0.074783|0.086955|0.068209|0.083085|0.064825|0.056773|0.043509|0.044788|0.076759|0.079577|0.096096|0.124174|0.500000| |1.275004|1.336761|1.768089|0.035939|1.184616|1.130708|1.384338|1.513132|1.607416|2.390086|1.842029|12.265027|2.728326|1.990388|1.948904|2.083269|1.968379|1.772832|1.687202|1.751272|2.729307|1.505004|2.923180|2.235362|2.694467|3.066168|3.976129|4.616135|6.744420|8.871314|5.913357|4.317174|4.651946|0.092982|2.795442|4.347652|17.553751|3.669143|0.036035|0.035927|0.033038|0.036200|0.040160|0.031840|0.032933|0.029640|0.032121|0.031187|0.036701|0.039159|0.044195|0.040591|0.041989|0.045971|0.051885|0.060126|0.050352|0.063093|0.056233|0.046065|0.039075|0.041082|0.060316|0.060071|0.078410|0.192924|0.152233|0.500000| |1.397366|1.461452|1.909517|0.038792|1.268882|1.200759|1.488581|1.633443|1.717247|2.551603|1.931146|12.632462|2.846250|2.102719|2.016170|2.154191|1.996030|1.778069|1.697278|1.783710|2.722006|1.491782|2.899566|2.281369|2.785629|3.057647|3.946443|4.155982|5.560519|8.833032|7.260133|4.742015|5.271573|0.110745|3.040483|4.786460|17.590678|3.219567|0.039518|0.039665|0.035965|0.039495|0.044257|0.034208|0.035198|0.031366|0.033951|0.033161|0.039069|0.042221|0.048364|0.043606|0.044311|0.049258|0.056241|0.064788|0.053484|0.066462|0.056853|0.046934|0.038958|0.040294|0.060406|0.060793|0.075908|0.141259|0.221571|0.301518|0.500000| |1.313941|1.364370|1.799479|0.036838|1.199948|1.146822|1.397863|1.539429|1.615322|2.421646|1.844814|12.028010|2.762759|2.074324|2.049757|2.245851|2.129683|1.881714|1.760997|1.818026|2.825594|1.570866|3.094165|2.223582|2.688547|3.061465|3.973020|4.618320|6.759070|8.867705|5.899891|4.310432|4.647261|0.092950|2.793252|4.352264|17.553154|3.672017|0.037421|0.037082|0.033966|0.036672|0.041054|0.032347|0.033119|0.029983|0.032477|0.031836|0.036917|0.039247|0.045261|0.041612|0.042005|0.045702|0.053071|0.063521|0.052541|0.069352|0.061952|0.047254|0.040933|0.042543|0.060298|0.058461|0.078285|0.193830|0.151741|0.302354|0.301431|0.500000| |1.328113|1.414309|1.952696|0.040158|1.306912|1.281838|1.572663|1.765384|1.964316|3.070045|2.568061|17.251201|4.105805|2.891112|3.093008|3.320703|3.244807|2.981483|2.814591|2.848862|4.484488|2.449848|4.846939|3.812420|4.459109|6.353134|6.630609|8.824118|5.926484|4.286943|3.950676|4.561460|5.029311|0.087082|3.592053|5.232289|3.355382|17.549650|0.037981|0.036360|0.034547|0.037791|0.042253|0.034422|0.036194|0.033384|0.037270|0.035405|0.042658|0.043509|0.049859|0.048334|0.052638|0.054614|0.064427|0.082356|0.069039|0.093747|0.089739|0.072875|0.060116|0.068456|0.115634|0.099578|0.215867|0.154332|0.090034|0.092383|0.080856|0.088349|0.500000| |1.259656|1.325429|1.813545|0.037410|1.216250|1.190905|1.439277|1.606536|1.747245|2.701007|2.186783|14.497341|3.443846|2.528425|2.714877|3.033655|3.051279|2.740002|2.498528|2.479226|4.006291|2.255948|4.551368|3.002887|3.523723|4.686623|5.543121|8.879401|7.362315|4.771524|3.976393|4.175861|4.481560|0.080063|3.058373|4.553866|3.855568|17.606381|0.036107|0.034691|0.032807|0.035397|0.039519|0.032279|0.033552|0.031093|0.034359|0.033057|0.038861|0.039782|0.045771|0.044164|0.046597|0.048464|0.057323|0.073497|0.061580|0.088063|0.088740|0.062894|0.056275|0.062794|0.088834|0.077690|0.142619|0.228622|0.090489|0.106106|0.089041|0.106400|0.302332|0.500000| 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