Version2.0 2020-07-19T02:26:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Apr-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1n2c3c(c(n2)C(C)(C)C)[C@H](SCC(=O)N3CC(=O)NCC[NH+](C)C)c4ccsc4 C37264027 RHF 6-31G(d) (6D,7F) Cc1ccccc1n2c3c(c(n2)C(C)(C)C)[C@H](SCC(=O)N3CC(=O)NCC[NH+](C)C)c4ccsc4 C01[X(C27H36N5O2S2)] 210 C1 620 O=C(CN1C(=O)CS[C@@H](c2c1n(nc2C(C)(C)C)c1ccccc1C)c1ccsc1)NCC[NH+](C)C O=C(CN1C(=O)CS[C@@H](c2c1n(nc2C(C)(C)C)c1ccccc1C)c1ccsc1)NCC[NH+](C)C C[NH+](C)CCNC(=O)CN1C(=O)CS[C@H](c2cscc2)c3c1n(nc3C(C)(C)C)c4ccccc4C InChIKey=YUEOCVQDWLFPNS-XMMPIXPASA-O InChI=1S/C27H35N5O2S2/c1-18-9-7-8-10-20(18)32-26-23(25(29-32)27(2,3)4)24(19-11-14-35-16-19)36-17-22(34)31(26)15-21(33)28-12-13-30(5)6/h7-11,14,16,24H,12-13,15,17H2,1-6H3,(H,28,33)/p+1/t24-/m1/s1 InChI=1/C27H35N5O2S2/c1-18-9-7-8-10-20(18)32-26-23(25(29-32)27(2,3)4)24(19-11-14-35-16-19)36-17-22(34)31(26)15-21(33)28-12-13-30(5)6/h7-11,14,16,24H,12-13,15,17H2,1-6H3,(H,28,33)/p+1/t24-/m1/s1/fC27H36N5O2S2/h28,30H/q+1 Cc1ccccc1n2c3c(c(n2)C(C)(C)C)[C@H](SCC(=O)N3CC(=O)NCC[NH+](C)C)c4ccsc4 C01[X(C27H36N5O2S2)] 210 C01 620 O=C(CN1C(=O)CS[C@@H](c2c1n(nc2C(C)(C)C)c1ccccc1C)c1ccsc1)NCC[NH+](C)C C[NH](CC[NH][C](=O)CN1C(=O)CS[C@@H]([C]2[C]1[N@]([N][C]2C(C)(C)C)[C]1[CH][CH][CH][CH][C]1C)[C]1=[CH][S][CH]=[CH]1)C C[C]1[CH][CH][CH][CH][C]1N2[N][C]([C]3[C]2N(CC(=O)NCC[NH](C)C)C(=O)CS[C@@H]3c4cscc4)C(C)(C)C InChIKey=JYZDYDOUSQTGSQ-XMMPIXPASA-N InChI=1S/C27H36N5O2S2/c1-18-9-7-8-10-20(18)32-26-23(25(29-32)27(2,3)4)24(19-11-14-35-16-19)36-17-22(34)31(26)15-21(33)28-12-13-30(5)6/h7-11,14,16,24,30H,12-13,15,17H2,1-6H3,(H,28,33)/t24-/m1/s1 InChI=1/C27H36N5O2S2/c1-18-9-7-8-10-20(18)32-26-23(25(29-32)27(2,3)4)24(19-11-14-35-16-19)36-17-22(34)31(26)15-21(33)28-12-13-30(5)6/h7-11,14,16,24,30H,12-13,15,17H2,1-6H3,(H,28,33)/t24-/m1/s1/f/h28H 4614.3693021743 -2260.1883255 1-A 18619.1535 140 480 620 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.04531 -92.03179 -20.67726 -20.65079 -15.83184 -15.72929 -15.72487 -15.72168 -15.66065 -11.49098 -11.47304 -11.44041 -11.43086 -11.43047 -11.42392 -11.40029 -11.39466 -11.37362 -11.35912 -11.35780 -11.34002 -11.33861 -11.33759 -11.33048 -11.32765 -11.32078 -11.32054 -11.31702 -11.31295 -11.31054 -11.30902 -11.30517 -11.29532 -11.26774 -11.26658 -11.25875 -9.05566 -9.04122 -6.73818 -6.73718 -6.73555 -6.72393 -6.72254 -6.72033 -1.54180 -1.52158 -1.48576 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0.06238 0.06537 0.08586 0.09800 0.10837 0.11115 0.11501 0.11698 0.12424 0.13402 0.13794 0.14541 0.14673 0.15017 0.16013 0.16087 0.16816 0.17055 0.17331 0.17808 0.18480 0.18565 0.19273 0.19522 0.19824 0.20490 0.21122 0.21655 0.21942 0.22337 0.22768 0.22992 0.23288 0.23959 0.24683 0.24864 0.25252 0.25638 0.25984 0.26401 0.26692 0.27148 0.27385 0.27788 0.28283 0.28496 0.29605 0.29823 0.30309 0.30682 0.31018 0.31697 0.32046 0.32980 0.33432 0.34134 0.34511 0.35262 0.36021 0.36598 0.36962 0.37734 0.38267 0.39222 0.40547 0.41055 0.42277 0.42943 0.42986 0.44716 0.45501 0.46520 0.47225 0.47778 0.48363 0.48802 0.49911 0.50163 0.51222 0.52402 0.52745 0.53484 0.54702 0.54963 0.55316 0.56203 0.56829 0.57940 0.58145 0.59429 0.59973 0.60743 0.61616 0.61923 0.63362 0.63908 0.63945 0.64689 0.65258 0.65656 0.66808 0.67159 0.67348 0.68355 0.68558 0.68857 0.69295 0.70472 0.70645 0.70900 0.71122 0.71535 0.72220 0.73110 0.73670 0.74256 0.74602 0.75315 0.75827 0.75966 0.76509 0.77094 0.77680 0.78332 0.78479 0.79163 0.79844 0.80354 0.80570 0.81457 0.81856 0.82844 0.83813 0.84489 0.84873 0.85687 0.86056 0.86391 0.86594 0.87140 0.88147 0.88429 0.88943 0.89901 0.90811 0.91079 0.91397 0.91642 0.91938 0.93189 0.93585 0.93927 0.94764 0.95284 0.95925 0.96983 0.97416 0.97878 0.98455 0.98724 0.99319 0.99870 1.00540 1.01205 1.01402 1.02002 1.02512 1.02570 1.03097 1.03247 1.03666 1.03869 1.03985 1.04403 1.04634 1.04949 1.05442 1.05676 1.06264 1.06621 1.07023 1.07260 1.07516 1.07813 1.08498 1.08796 1.08936 1.09253 1.09972 1.10431 1.10876 1.10996 1.11203 1.11690 1.12178 1.12417 1.13094 1.13765 1.14061 1.14693 1.14914 1.15479 1.15876 1.16621 1.17268 1.17574 1.18378 1.18641 1.19250 1.19547 1.19943 1.20753 1.21047 1.21870 1.22927 1.23006 1.23643 1.23858 1.24644 1.25056 1.25599 1.26215 1.26945 1.28013 1.28153 1.28733 1.29466 1.30882 1.31494 1.33636 1.34566 1.35161 1.35635 1.37886 1.38518 1.39324 1.40635 1.41527 1.42224 1.43106 1.43898 1.44364 1.45541 1.47418 1.47585 1.49117 1.49623 1.50080 1.51418 1.51889 1.53649 1.53914 1.55449 1.55792 1.57604 1.57922 1.58676 1.60069 1.60298 1.61394 1.62176 1.63266 1.64067 1.64859 1.65051 1.65417 1.66074 1.67412 1.67817 1.68595 1.69097 1.70037 1.71453 1.71684 1.73581 1.75469 1.78264 1.79721 1.80651 1.82199 1.83821 1.85319 1.87182 1.88500 1.89111 1.89320 1.91904 1.93254 1.94479 1.94747 1.95969 1.96492 1.97083 1.97501 1.98045 1.98515 1.98727 1.99934 2.01121 2.01453 2.02556 2.03007 2.03937 2.04154 2.04448 2.05036 2.06408 2.07054 2.07441 2.08754 2.09058 2.09907 2.10319 2.10572 2.11851 2.12368 2.13013 2.14237 2.14632 2.15344 2.15643 2.17002 2.17322 2.17554 2.18013 2.18423 2.19404 2.20645 2.21616 2.22818 2.23626 2.24155 2.24523 2.25934 2.26775 2.28049 2.28921 2.29190 2.29347 2.31153 2.32396 2.33557 2.34216 2.34788 2.35238 2.36457 2.37696 2.39139 2.39752 2.40781 2.40972 2.41628 2.42045 2.42368 2.43775 2.44571 2.45000 2.45677 2.46851 2.47762 2.48387 2.48783 2.50128 2.50498 2.51532 2.52803 2.53904 2.54558 2.55416 2.55844 2.56263 2.56850 2.57019 2.57380 2.57979 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4727.23 4738.60 4747.61 4751.40 4766.80 4775.76 4801.69 4804.70 4814.38 4827.29 4831.92 4839.34 4844.11 4853.05 4857.53 4860.48 4866.38 4871.66 4890.18 4908.12 4953.31 4958.00 5437.66 0.652836 0.686753 0.687698 0.584201 -2259.535489 -2259.501572 -2259.500628 -2259.604124 3.471273D-04 MUNgauss RevisionA2.0 retrievium 19-Jul-2020 DUDE Cc1ccccc1n2c3c(c(n2)C(C)(C)C)[C@H](SCC(=O)N3CC(=O)NCC[NH+](C)C)c4ccsc4 C37264027 RHF 6-31G(d) (6D,10F) C1 526.231044 |X|Y|Z| 91.108092 87.823290 51.042106 74.193367 21 6 7 16 16 3 2 |36.858105| |12.610880|36.858105| |7.553773|13.705397|36.858105| |5.005765|7.862859|13.751448|36.858105| |4.410339|6.782052|7.938093|13.766884|36.858105| |4.989337|7.854914|6.911569|7.977439|13.767420|36.858105| |7.496880|13.661141|8.011484|6.911563|7.938743|13.753946|36.858105| |6.559109|7.801011|5.158296|4.553022|5.156804|7.871933|13.340179|53.358707| |4.956101|5.410298|4.024425|3.706398|4.221971|5.952175|7.600542|19.323706|36.858105| |4.201968|4.211252|3.265284|3.005300|3.330486|4.364713|5.286397|11.767654|13.948835|36.858105| |4.613699|4.474154|3.408017|3.073222|3.342916|4.340723|5.457880|12.122837|8.648438|13.220425|36.858105| |6.057797|6.161033|4.352395|3.810787|4.136973|5.617620|7.945360|19.449313|8.698864|8.507388|14.620188|53.358707| |3.716785|3.497237|2.823148|2.572163|2.740371|3.348259|3.955821|7.249748|5.125823|6.999510|12.456852|10.672865|36.858105| |3.467909|3.088763|2.534598|2.278302|2.362583|2.792151|3.303146|5.747490|4.241062|5.629783|7.525162|7.481566|12.387527|36.858105| |3.776153|3.554979|2.924360|2.652675|2.778574|3.307420|3.873484|6.477796|4.147822|4.852137|7.594015|9.685745|12.382301|7.662610|36.858105| |2.934991|2.887751|2.426120|2.290342|2.490730|3.004261|3.323496|5.803876|4.365043|5.866290|7.604925|7.394179|12.384872|7.538721|7.653151|36.858105| |3.255566|3.241889|2.662963|2.507167|2.761029|3.428492|3.856510|7.173948|7.743104|12.576305|6.874647|6.921533|5.248621|4.813095|3.766252|5.128507|36.858105| |3.290211|3.273571|2.705976|2.541923|2.777050|3.404888|3.828876|6.825809|7.580507|9.195467|5.506010|6.142900|4.232095|4.050928|3.242827|4.002235|17.600626|0.500000| |2.658742|2.778125|2.381533|2.338487|2.652204|3.245661|3.358265|5.757350|5.634678|6.827308|4.893842|5.459002|4.109616|3.595287|3.197471|4.585728|10.319245|0.224880|388.023441| |2.917604|3.244196|2.793066|2.829628|3.375913|4.304912|4.171364|6.938734|6.843592|6.450087|4.778004|5.951422|3.741322|3.139361|3.111858|3.928710|6.786060|0.175949|74.347787|36.858105| |3.230135|3.644781|3.125095|3.150297|3.740141|4.773132|4.681824|7.477930|7.899842|6.144878|4.425212|5.829538|3.363980|2.942108|2.855567|3.291814|6.231058|0.193086|48.704850|12.570962|36.858105| |2.834992|3.178040|2.840037|2.911688|3.403110|4.052756|3.864945|5.725497|5.426956|4.500735|3.472883|4.633339|2.782681|2.509213|2.420206|2.745608|4.784875|0.153147|38.339534|7.993938|15.829923|73.516695| |4.160234|4.716987|3.799255|3.660976|4.251097|5.709743|6.274357|10.692450|13.532419|7.674760|5.317203|7.333060|3.758256|3.295790|3.181977|3.432123|6.532469|0.209563|39.539016|7.717724|13.879461|15.126313|53.358707| |4.344939|4.878489|4.070383|3.853729|4.231247|5.176332|5.746083|8.204054|7.641839|5.256954|4.120617|5.918103|3.108212|2.862291|2.737303|2.795463|4.738910|0.158235|28.677650|4.991433|7.816854|12.548981|17.779792|36.858105| |3.699730|3.779411|3.245459|3.025253|3.182155|3.680837|4.103530|6.081114|5.636177|4.619602|3.612038|4.894418|2.857463|2.768263|2.480578|2.589334|4.656734|0.168564|27.125337|4.176316|5.934206|10.502402|10.437136|12.492922|36.858105| |3.915964|3.741498|3.201602|2.882770|2.919158|3.307900|3.821170|5.632707|4.901762|4.250189|3.484646|4.728647|2.818357|2.826183|2.464931|2.496833|4.204349|0.146616|23.532311|3.444957|4.447030|7.658366|7.726479|7.968424|15.654136|73.516695| |2.951440|3.044438|2.701817|2.600078|2.776458|3.153436|3.342062|4.947214|4.571063|4.011762|3.140965|4.143215|2.572670|2.499692|2.228010|2.419210|4.413936|0.161329|27.897548|4.187772|5.887789|11.859978|8.443451|7.798824|14.211891|15.121282|53.358707| |2.551353|2.549889|2.289355|2.190831|2.300007|2.563936|2.727166|4.054966|3.624388|3.425110|2.761180|3.566447|2.353623|2.358384|2.036856|2.236339|3.937121|0.140518|24.911878|3.437586|4.308705|8.413649|5.982279|5.001019|7.766335|12.106100|17.887774|36.858105| |2.378625|2.351496|2.161428|2.062196|2.115803|2.291568|2.431815|3.496536|2.970459|2.791254|2.357960|3.111424|2.050685|2.077230|1.818012|1.933767|3.054825|0.102635|19.485312|2.735473|3.325838|6.450444|4.723832|4.107074|5.948006|10.728003|10.341274|12.447104|36.858105| |2.578560|2.468349|2.259024|2.104632|2.111119|2.276410|2.477598|3.547075|2.944282|2.775179|2.395318|3.186669|2.091448|2.157162|1.866742|1.929734|2.941938|0.097358|17.982652|2.512581|3.008054|5.569983|4.490124|3.970796|5.715465|12.412255|8.025656|7.518074|12.671083|53.358707| |2.991389|2.838673|2.553927|2.345488|2.346589|2.558675|2.839080|4.084321|3.414757|3.158631|2.698626|3.613543|2.309469|2.373787|2.051396|2.097515|3.282270|0.110351|19.439471|2.748403|3.358958|6.094779|5.225771|4.814840|7.492698|19.331764|9.250060|7.552790|9.386292|25.349824|0.500000| |2.398254|2.244760|2.040824|1.890007|1.893162|2.050033|2.248037|3.278115|2.707555|2.659398|2.325862|3.035259|2.080427|2.204009|1.846547|1.922823|2.870986|0.093339|17.296884|2.322898|2.673989|4.834797|3.955259|3.290660|4.433387|9.549106|6.168534|5.905998|7.653608|17.426571|0.259586|36.858105| |2.411171|2.318268|2.181765|2.040888|2.012778|2.115935|2.276439|3.159548|2.535044|2.363312|2.099420|2.849163|1.853715|1.901556|1.691248|1.710924|2.436120|0.077985|15.274277|2.179763|2.578278|4.802438|3.828947|3.406847|4.438178|9.272694|6.030446|5.011784|7.685761|17.432810|0.257728|7.762703|36.858105| |2.857298|2.735727|2.294113|2.143495|2.300303|2.747316|3.084067|5.409612|5.028749|7.270397|5.533123|5.605457|5.070775|5.359930|3.601474|5.085742|12.604464|0.257112|48.874360|4.547173|4.218000|6.350564|5.964974|3.605951|3.771592|6.471929|4.981284|3.556590|2.852096|3.811185|0.084898|2.874570|2.317040|36.858105| |2.901365|2.669401|2.244749|2.060158|2.156363|2.523303|2.885170|4.905019|4.352104|5.674145|4.718748|5.075769|4.428244|5.258107|3.315974|4.086194|7.427723|0.199697|33.026958|3.559729|3.552115|5.556200|5.261950|3.440223|3.800679|6.965311|4.916783|3.670768|3.027542|4.213173|0.094136|3.320593|2.523320|13.199734|36.858105| |2.472992|2.274898|1.956576|1.807822|1.878799|2.154054|2.417912|3.963753|3.351840|4.160310|3.746802|4.166596|3.798435|4.684295|2.968529|3.653844|5.106863|0.135784|26.959917|2.941419|2.882547|4.639028|4.145342|2.776039|3.049792|5.625755|4.046839|3.117334|2.673225|3.727161|0.080811|3.028584|2.280884|8.197305|14.178539|36.858105| |2.166504|2.048845|1.785103|1.679431|1.767774|2.022604|2.213396|3.602659|3.019176|3.765812|3.460121|3.826931|3.676789|4.286034|2.883783|3.912287|4.712286|0.117653|28.312271|2.938320|2.732377|4.409286|3.758764|2.453910|2.605048|4.631380|3.544171|2.693991|2.308068|3.117494|0.066657|2.465960|1.950810|7.442001|7.478337|11.059793|388.023441| |2.421865|2.341107|2.009534|1.902870|2.043184|2.395938|2.616727|4.416250|3.872446|5.180943|4.443553|4.666507|4.520003|4.795681|3.327657|5.072868|7.418133|0.163815|43.666868|3.967386|3.510333|5.461263|4.732445|2.922283|3.021912|5.183036|4.107919|3.000777|2.473494|3.273254|0.071168|2.494692|2.032210|14.138510|8.251961|7.734028|78.630888|36.858105| |17.588619|8.863447|6.026671|4.349783|3.960581|4.520869|6.497432|8.522270|4.650255|4.212518|5.026296|9.236813|4.218640|3.908467|4.527130|3.206399|3.219115|0.087619|18.680558|2.820358|3.000675|4.645814|5.097803|3.699578|3.222911|6.013360|3.611393|2.338286|2.168087|3.176062|0.074039|2.218290|2.172658|2.884398|2.917147|2.513695|15.793405|2.472843|0.500000| |17.557091|8.817466|5.758592|4.237014|3.941079|4.604868|6.802728|9.422619|5.696354|4.821207|5.030877|8.405433|3.915059|3.768103|3.738607|3.061850|3.721181|0.106817|20.622696|3.119870|3.530932|5.468586|6.426963|5.037299|4.418786|8.641117|4.614591|2.917709|2.692450|4.034327|0.097834|2.756056|2.708049|3.250747|3.374820|2.804357|16.990403|2.678677|0.303150|0.500000| |17.592398|8.887305|7.284824|4.767351|3.968812|4.173732|5.574014|6.554837|3.932973|3.425270|3.675433|6.149311|3.116665|2.997147|3.202078|2.533577|2.792449|0.079262|16.566718|2.533601|2.809893|4.511072|4.763582|3.793741|3.358285|6.458789|3.700194|2.390147|2.287465|3.425730|0.080500|2.340792|2.412976|2.511213|2.590505|2.254367|14.045121|2.162500|0.301170|0.301396|0.500000| |7.037592|8.943896|17.718207|8.943525|5.653957|4.972129|5.678105|5.679173|3.402470|2.868732|3.007661|5.054485|2.571780|2.370091|2.688169|2.211237|2.393669|0.067788|15.171058|2.434827|2.703904|4.442056|4.395041|3.515057|2.950372|5.319052|3.371964|2.143112|2.062172|2.977123|0.068305|1.988385|2.147653|2.111842|2.101413|1.853857|11.972409|1.863126|0.158602|0.148282|0.224585|0.500000| |4.092498|5.620432|8.929748|17.723803|8.918040|5.660838|4.972562|4.930579|3.074035|2.570732|2.622582|4.286343|2.256222|2.027604|2.339128|2.036922|2.201516|0.062122|14.790952|2.478682|2.733701|4.598695|4.195320|3.275464|2.671478|4.561792|3.189033|2.005523|1.916233|2.661190|0.059825|1.758929|1.925369|1.914246|1.850763|1.644296|10.913758|1.719227|0.101180|0.098096|0.113659|0.216342|0.500000| |3.531913|4.905762|5.640965|8.897566|17.731778|8.922137|5.647473|5.694071|3.628391|2.955445|2.936606|4.751076|2.468561|2.137454|2.499738|2.305030|2.528650|0.070539|17.867722|3.220690|3.501551|5.826956|5.113920|3.707367|2.869981|4.643360|3.517229|2.160535|1.994218|2.673374|0.059858|1.763335|1.883262|2.124399|1.979942|1.742966|11.808755|1.914808|0.090265|0.089837|0.090383|0.124214|0.214179|0.500000| |4.078939|5.618564|4.973328|5.659131|8.909662|17.728328|8.941966|9.900348|6.156043|4.591124|4.426884|7.344538|3.417535|2.794200|3.299263|3.190123|3.666307|0.099494|26.069851|5.242705|5.535114|8.110102|8.267888|4.999876|3.596479|5.603057|4.342670|2.590914|2.274301|3.014923|0.068509|2.004107|2.038197|2.874195|2.565727|2.189681|14.888323|2.528394|0.106384|0.108997|0.096078|0.107872|0.124211|0.214672|0.500000| |3.004131|2.702308|2.278178|2.068231|2.134190|2.470963|2.849822|4.735912|3.447303|4.330713|5.494579|5.986657|8.818443|17.553409|7.134911|6.858521|3.894725|0.092979|22.258199|2.743640|2.551241|3.940852|3.797553|2.463033|2.393177|4.342695|2.988461|2.096783|1.871559|2.640512|0.058562|1.995092|1.730100|4.402058|4.348922|4.189784|28.846124|4.262919|0.094297|0.088390|0.073930|0.059820|0.051753|0.054228|0.068841|0.500000| |3.188383|2.874065|2.378230|2.157400|2.250047|2.655777|3.099444|5.403799|4.261526|5.897429|6.703257|6.528742|8.693013|17.646225|5.518011|6.856046|5.621023|0.129109|28.293069|3.277446|3.071590|4.672598|4.621840|2.937905|2.924655|5.307583|3.645518|2.567935|2.230375|3.136843|0.070215|2.386203|1.998404|7.152444|7.184757|6.325112|39.777427|6.273838|0.096011|0.098562|0.077351|0.061774|0.053531|0.056928|0.074583|0.302805|0.500000| |3.974771|3.354541|2.718541|2.385148|2.422986|2.840199|3.454361|5.908678|4.218008|5.250825|6.901947|7.644605|8.762907|17.543242|6.923791|5.479560|4.358492|0.107424|22.921580|2.925483|2.847297|4.352791|4.468990|2.944264|2.861944|5.329415|3.441924|2.381921|2.127595|3.067732|0.069526|2.305361|1.996388|4.680224|4.967042|4.374469|26.648928|4.038861|0.127366|0.121720|0.095266|0.071386|0.058850|0.060213|0.077019|0.301701|0.301434|0.500000| |3.690400|3.676964|3.063257|2.840319|3.035023|3.639351|4.133239|6.714208|4.155612|4.625100|6.902905|9.833676|8.715648|5.519196|17.593057|6.936040|3.573099|0.085972|22.702711|3.243194|2.929295|4.399667|4.383890|2.741384|2.426294|4.215442|2.979480|1.978570|1.765458|2.443867|0.054698|1.755264|1.636562|3.285374|2.962212|2.646004|18.558956|3.057623|0.120835|0.098761|0.086844|0.077007|0.069285|0.076164|0.102232|0.143689|0.122388|0.141094|0.500000| |3.169247|2.976004|2.530555|2.322723|2.415525|2.796865|3.176103|5.105131|3.402470|3.965724|5.529063|6.903292|8.855658|7.056850|17.554234|7.077460|3.300965|0.079563|20.494335|2.741024|2.503954|3.844427|3.710686|2.384125|2.203809|3.911676|2.736413|1.867469|1.679483|2.345897|0.052089|1.721980|1.568610|3.295413|3.070749|2.852520|20.195820|3.170118|0.103532|0.087337|0.077149|0.065708|0.057899|0.061361|0.077945|0.218029|0.143798|0.171124|0.301249|0.500000| |4.420159|3.947626|3.201947|2.814190|2.864833|3.365568|4.085728|6.619824|4.067623|4.532334|6.834942|9.897214|8.716889|6.976862|17.594016|5.515911|3.491886|0.086315|20.625170|2.877238|2.741079|4.167880|4.265070|2.777924|2.519711|4.530011|3.030425|2.033025|1.835851|2.602122|0.058698|1.889007|1.743352|3.334554|3.202835|2.859341|19.078873|3.015507|0.157038|0.118964|0.103404|0.082764|0.068736|0.070518|0.090074|0.176797|0.140895|0.207510|0.302423|0.301410|0.500000| |2.763766|2.724010|2.299192|2.181957|2.381643|2.868891|3.145199|5.514591|4.450993|6.285190|6.855527|6.537616|8.702646|6.782830|5.513336|17.622677|6.251605|0.128378|40.111509|4.317507|3.534053|5.232117|4.888888|2.889045|2.729955|4.640768|3.532326|2.421318|2.059809|2.768470|0.061189|2.037417|1.781070|6.549208|4.777718|4.237279|33.938255|6.935995|0.081758|0.081735|0.066731|0.058277|0.054071|0.061585|0.085429|0.166708|0.201396|0.139280|0.140971|0.143240|0.122382|0.500000| |2.624856|2.553361|2.189178|2.069596|2.220338|2.606864|2.852535|4.754202|3.514362|4.450535|5.519884|5.912035|8.803095|6.934688|7.023593|17.554065|4.087982|0.092708|26.708401|3.240427|2.777077|4.232977|3.912863|2.420615|2.277091|3.949728|2.919478|2.014908|1.767834|2.411393|0.053033|1.782085|1.583734|4.292953|3.638806|3.431268|26.902182|4.525780|0.080171|0.075315|0.064172|0.056208|0.051769|0.057554|0.076029|0.207147|0.172136|0.141011|0.172256|0.215120|0.142617|0.302488|0.500000| |2.884071|2.942651|2.496192|2.401859|2.665321|3.241233|3.474799|5.963167|4.379236|5.501012|6.924505|7.439406|8.757174|5.479482|6.991591|17.550101|4.701743|0.104134|32.839343|4.231522|3.417064|5.037390|4.744813|2.800170|2.528842|4.265191|3.229061|2.162824|1.872259|2.520337|0.055828|1.820939|1.654084|4.323780|3.484530|3.107428|23.590735|4.282504|0.086903|0.081950|0.069089|0.062511|0.059217|0.069088|0.098041|0.140858|0.139482|0.122572|0.208800|0.174507|0.141612|0.301721|0.301595|0.500000| |2.542590|2.834555|2.522121|2.609408|3.117872|3.796571|3.536651|5.509144|4.983950|4.734314|3.800153|4.846477|3.155258|2.701660|2.711142|3.387288|5.097119|0.136238|57.456927|17.642115|9.067782|13.612184|7.809582|4.210575|3.631058|5.368290|5.160832|3.187583|2.576638|3.171376|0.069575|2.152282|2.047201|3.799464|3.059213|2.615616|18.969849|3.490544|0.068317|0.074456|0.062532|0.061655|0.064650|0.085297|0.128695|0.067153|0.078143|0.070100|0.079024|0.067726|0.069788|0.102738|0.080165|0.102304|0.500000| |3.131798|3.559241|3.029086|3.084699|3.767846|5.017196|4.774105|8.117682|7.373081|6.838877|5.496866|7.043336|4.205215|3.339658|3.549256|4.422819|6.096622|0.149349|56.026324|17.645813|8.811382|10.670672|9.648352|4.651341|3.756977|5.691756|4.896680|2.988253|2.457925|3.150093|0.070632|2.152064|2.038822|4.235614|3.361351|2.801585|19.936581|3.734993|0.085377|0.091069|0.074454|0.072330|0.074103|0.099088|0.179483|0.080977|0.093912|0.086012|0.106051|0.085198|0.089830|0.129246|0.099123|0.139320|0.300457|0.500000| |3.764068|4.397133|3.939695|3.948570|4.434156|5.139043|5.126237|6.733867|5.777787|4.236698|3.473784|5.036342|2.719110|2.492379|2.450377|2.506751|3.936215|0.126893|25.922620|4.701989|7.357995|13.759313|12.482785|17.633469|8.876054|10.845744|9.692621|4.631887|3.945154|5.009957|0.119058|3.005999|3.282762|3.087020|2.922920|2.432097|15.648754|2.593312|0.089913|0.114880|0.094189|0.094533|0.094837|0.111406|0.140073|0.060729|0.070661|0.070640|0.069166|0.059984|0.068742|0.071701|0.061010|0.070824|0.116507|0.121142|0.500000| |5.590311|6.355445|5.048866|4.495130|4.698666|5.707716|7.008192|9.211041|7.382384|5.048188|4.244446|6.456509|3.186347|2.943896|2.873511|2.772810|4.250324|0.134987|25.005715|4.209891|5.777515|9.122345|12.485791|17.707518|9.031536|13.691190|7.857224|4.180069|3.664398|5.121038|0.128393|3.165833|3.335517|3.360216|3.292699|2.679929|16.668927|2.738223|0.124154|0.184651|0.133202|0.119396|0.103369|0.109162|0.140740|0.070194|0.082180|0.086242|0.079699|0.068887|0.083019|0.077853|0.067053|0.076847|0.099515|0.115326|0.301280|0.500000| |2.795737|2.968445|2.657941|2.620750|2.870953|3.278309|3.353307|4.943265|4.608252|4.000532|3.113286|4.109712|2.547229|2.422472|2.209823|2.444128|4.441778|0.157813|30.462204|4.826799|7.216430|16.980753|9.022001|7.544943|9.514579|10.901431|25.891406|9.009449|5.849479|6.214026|0.139465|3.702818|3.681152|3.572627|3.368415|2.800078|18.041763|3.003519|0.070449|0.087201|0.071097|0.066946|0.065613|0.075327|0.094699|0.059395|0.071761|0.067107|0.061054|0.055396|0.060669|0.073077|0.059953|0.067561|0.124208|0.110907|0.212121|0.149204|0.500000| |2.605489|2.544201|2.248696|2.123521|2.220791|2.502821|2.715863|4.151213|3.750931|3.706215|2.958535|3.728741|2.538874|2.598402|2.159416|2.401573|4.427517|0.162163|26.431885|3.438328|4.137895|7.593910|5.874852|4.649935|6.986830|12.046965|12.408068|17.575223|8.783383|9.599640|0.202945|6.551366|4.588693|4.170879|4.492431|3.746631|22.156350|3.437320|0.067116|0.083871|0.067360|0.058625|0.053779|0.057559|0.070208|0.063752|0.080160|0.072831|0.057532|0.055095|0.059774|0.073022|0.060078|0.063484|0.086909|0.083540|0.114162|0.111381|0.190383|0.500000| |2.280378|2.308815|2.096028|2.037855|2.162022|2.397965|2.495119|3.698526|3.286440|3.153727|2.559853|3.287439|2.214406|2.202189|1.920735|2.151957|3.706881|0.128227|25.102966|3.426512|4.172980|8.490663|5.410790|4.278654|5.791078|8.852695|12.690635|17.625582|9.004828|7.598427|0.148669|4.764450|4.160743|3.378018|3.375478|2.940071|18.752979|2.945644|0.058741|0.071083|0.059374|0.054433|0.052161|0.057212|0.068390|0.054940|0.066676|0.060931|0.052147|0.049260|0.052736|0.065176|0.054095|0.058201|0.090976|0.081384|0.114840|0.099329|0.236241|0.304406|0.500000| |2.111838|2.080764|1.926148|1.846893|1.894464|2.039629|2.149172|3.094717|2.602733|2.501701|2.141465|2.804600|1.898731|1.937705|1.687967|1.810757|2.772389|0.091076|18.042162|2.479500|2.913127|5.634147|4.041952|3.363972|4.510857|8.147386|7.616424|8.807508|17.612252|12.384571|0.183590|7.435897|6.598176|2.662990|2.837249|2.578131|16.012324|2.364351|0.054183|0.065656|0.056656|0.051329|0.048028|0.049996|0.056560|0.048991|0.058012|0.054815|0.045474|0.043710|0.047163|0.053748|0.046387|0.048609|0.065747|0.062015|0.090566|0.084564|0.131008|0.203206|0.225788|0.500000| |2.341133|2.358341|2.204894|2.129404|2.183673|2.331256|2.433483|3.416858|2.860785|2.625762|2.240107|3.006289|1.942054|1.939950|1.743275|1.834783|2.806953|0.092688|18.374322|2.671752|3.292464|6.566023|4.637504|4.153865|5.714073|9.792296|9.839132|8.869820|17.642317|12.348307|0.211233|5.655460|7.616817|2.570593|2.668501|2.364040|14.805901|2.250204|0.058817|0.072595|0.062956|0.058431|0.055318|0.057548|0.064099|0.048734|0.057144|0.055200|0.047447|0.044673|0.048971|0.053851|0.046609|0.049858|0.070749|0.066977|0.116472|0.102750|0.164100|0.173958|0.207089|0.301456|0.500000| |2.441052|2.282283|2.045032|1.894433|1.918090|2.107359|2.321741|3.465959|2.923420|2.940713|2.527584|3.230420|2.260805|2.416575|1.970628|2.097392|3.278559|0.108309|19.336401|2.521251|2.878375|5.142202|4.236422|3.415818|4.644238|9.772636|6.579117|6.582859|7.095366|12.286526|0.222583|17.669926|5.625414|3.356341|3.984536|3.602973|20.292280|2.876145|0.063330|0.078533|0.065103|0.054843|0.048632|0.049566|0.057735|0.060364|0.074025|0.069649|0.051738|0.051028|0.055587|0.062495|0.053791|0.054718|0.064389|0.064329|0.085061|0.089835|0.109537|0.234955|0.146583|0.192113|0.142478|0.500000| |2.114333|1.999503|1.842285|1.724522|1.729591|1.855592|2.005845|2.900781|2.374950|2.343083|2.070685|2.704518|1.877770|1.983516|1.679708|1.758477|2.541147|0.081150|15.789429|2.117445|2.403423|4.399768|3.472116|2.845097|3.676529|7.467638|5.298945|5.097955|6.873155|12.318449|0.180654|17.634325|7.094918|2.565433|2.912178|2.733423|16.257720|2.283834|0.054748|0.066269|0.057628|0.050025|0.044959|0.045162|0.050649|0.050473|0.059495|0.057168|0.044532|0.043846|0.047529|0.051764|0.045614|0.046442|0.055272|0.054483|0.073941|0.075731|0.091713|0.150248|0.123103|0.218559|0.147389|0.299120|0.500000| |2.496185|2.285370|2.077437|1.898943|1.877338|2.023704|2.245443|3.257156|2.636164|2.593964|2.317090|3.046471|2.087395|2.238363|1.869229|1.903231|2.729085|0.087004|16.221079|2.187482|2.493920|4.433934|3.756266|3.125024|4.057854|9.092762|5.315218|4.642399|5.590371|12.347400|0.225391|17.649395|7.118169|2.754825|3.236872|2.976384|17.014245|2.391460|0.064159|0.079996|0.068528|0.056839|0.049157|0.048296|0.054391|0.056399|0.066791|0.066042|0.049069|0.048482|0.053666|0.055484|0.049226|0.049860|0.056034|0.057144|0.078723|0.086201|0.090271|0.142270|0.106475|0.147198|0.126812|0.300726|0.299079|0.500000| |2.497373|2.448470|2.334058|2.200442|2.165010|2.252978|2.399842|3.267520|2.604854|2.373664|2.108379|2.901307|1.843574|1.863024|1.692871|1.701548|2.411205|0.077050|15.308838|2.241375|2.694602|5.084158|4.011699|3.686602|4.705783|9.457446|6.313824|4.851626|7.030809|12.333044|0.225247|5.638120|17.651385|2.243864|2.393091|2.144264|13.220265|1.966473|0.061753|0.077228|0.069645|0.063702|0.057834|0.056347|0.059975|0.047020|0.053931|0.054259|0.045867|0.043416|0.048508|0.048971|0.043594|0.046078|0.058665|0.058337|0.101519|0.100402|0.108286|0.118018|0.113123|0.159241|0.228478|0.126293|0.143340|0.146167|0.500000| |2.478620|2.332070|2.196894|2.026228|1.970316|2.063197|2.246493|3.107789|2.451622|2.299867|2.077935|2.833476|1.848404|1.915180|1.698603|1.689353|2.335069|0.073738|14.449824|2.052390|2.394212|4.370094|3.607239|3.175302|3.997546|8.682985|5.169643|4.150910|5.594800|12.331408|0.219862|7.249542|17.649306|2.246381|2.481763|2.259243|13.613216|1.971940|0.062060|0.077426|0.069933|0.060863|0.053212|0.050914|0.054706|0.048520|0.055615|0.056464|0.045425|0.043842|0.049043|0.048533|0.043629|0.045175|0.053272|0.053980|0.083776|0.089089|0.089014|0.111107|0.096958|0.139067|0.149621|0.146099|0.179753|0.221051|0.299929|0.500000| |2.122508|2.054841|1.949142|1.844180|1.827986|1.912238|2.031816|2.823307|2.261763|2.135087|1.906129|2.571863|1.704460|1.750128|1.558880|1.591610|2.227155|0.070568|14.248420|2.016954|2.348114|4.413488|3.403249|2.939524|3.706493|7.353606|5.268545|4.535321|7.033575|12.311027|0.179993|6.945103|17.632134|2.143631|2.321740|2.137075|13.176248|1.911334|0.053802|0.065337|0.058961|0.053342|0.048684|0.047988|0.051600|0.044605|0.051197|0.050652|0.041974|0.040444|0.044400|0.046141|0.041165|0.042801|0.053235|0.052282|0.079877|0.079081|0.092336|0.115332|0.110514|0.194685|0.196037|0.142530|0.209294|0.170192|0.298949|0.299175|0.500000| 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