Version2.0 2020-03-01T04:44:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) 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 C37264026 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-DEOSSOPVSA-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-/m0/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-/m0/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](CCNC(=O)CN1C(=O)CS[C@H]([C@@H]2[C@H]1N(N[C@@H]2C(C)(C)C)c1ccccc1C)c1ccsc1)C C[NH](C)CCNC(=O)CN1[C@H]2[C@H]([C@H](NN2c3ccccc3C)C(C)(C)C)[C@@H](SCC1=O)c4cscc4 InChIKey=LAGLKJMFYHPWEL-ASDGIDEWSA-N InChI=1S/C27H40N5O2S2/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/h7-11,14,16,23-26,29-30H,12-13,15,17H2,1-6H3,(H,28,33)/t23-,24-,25-,26+/m0/s1 InChI=1/C27H40N5O2S2/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/h7-11,14,16,23-26,29-30H,12-13,15,17H2,1-6H3,(H,28,33)/t23-,24-,25-,26+/m0/s1/f/h28H 4666.7833952908 -2260.1971929 1-A 18245.6244 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| -92.04051 -92.03942 -20.66797 -20.66142 -15.82508 -15.73467 -15.73339 -15.72560 -15.66362 -11.48886 -11.48666 -11.43274 -11.41709 -11.41571 -11.40972 -11.40412 -11.40407 -11.37046 -11.36992 -11.36269 -11.34121 -11.33393 -11.33258 -11.33202 -11.32663 -11.32605 -11.32475 -11.31787 -11.31603 -11.31323 -11.30902 -11.30606 -11.29817 -11.26942 -11.26546 -11.25967 -9.05087 -9.04877 -6.73340 -6.73240 -6.73151 -6.73077 -6.73004 -6.72791 -1.54322 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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.02544 0.04679 0.05496 0.05859 0.05986 0.07967 0.09168 0.09577 0.10245 0.11662 0.11803 0.12671 0.12872 0.13389 0.14354 0.14693 0.14945 0.15878 0.16305 0.16489 0.16891 0.17346 0.17580 0.18171 0.18352 0.19061 0.19296 0.19776 0.20579 0.21245 0.21335 0.21783 0.21910 0.22319 0.22441 0.23070 0.23328 0.24100 0.24272 0.25132 0.25181 0.25287 0.25701 0.25865 0.26636 0.26977 0.27225 0.27477 0.28201 0.28555 0.29449 0.29651 0.30178 0.30600 0.31124 0.31622 0.32461 0.32944 0.33636 0.34255 0.34351 0.34875 0.35461 0.36215 0.37147 0.37968 0.38522 0.40004 0.40345 0.41414 0.41920 0.42582 0.43301 0.44563 0.44879 0.46064 0.47017 0.47221 0.48043 0.48879 0.49725 0.49816 0.51195 0.52410 0.53190 0.54093 0.54714 0.55436 0.56094 0.57539 0.57915 0.58520 0.59027 0.59533 0.59975 0.60953 0.61451 0.62122 0.62903 0.63374 0.63634 0.63730 0.65199 0.65747 0.66014 0.66916 0.67426 0.67741 0.68472 0.69032 0.69123 0.69700 0.70678 0.71178 0.71632 0.71923 0.72365 0.73283 0.73542 0.73839 0.74607 0.74971 0.75334 0.75737 0.76375 0.77242 0.77528 0.77710 0.78961 0.79244 0.80102 0.80292 0.81292 0.81553 0.82354 0.83396 0.83774 0.84188 0.84294 0.85577 0.86165 0.86424 0.87002 0.87693 0.88241 0.88483 0.89553 0.89921 0.90710 0.91108 0.91661 0.91993 0.92105 0.93129 0.93988 0.94933 0.95410 0.95805 0.97467 0.97737 0.98022 0.98282 0.99049 0.99172 0.99677 1.00056 1.00998 1.01409 1.01910 1.02340 1.02506 1.03059 1.03353 1.03773 1.03943 1.04034 1.04501 1.04967 1.05211 1.05533 1.06122 1.06394 1.06757 1.07048 1.07537 1.07729 1.07844 1.08081 1.08147 1.08713 1.09475 1.09668 1.10038 1.10208 1.10537 1.10963 1.11218 1.11744 1.12155 1.12621 1.12720 1.13234 1.13875 1.14600 1.14871 1.15157 1.15916 1.16417 1.17042 1.17995 1.18149 1.18369 1.18815 1.19330 1.19482 1.20688 1.21055 1.21525 1.22780 1.23198 1.23975 1.24109 1.24882 1.25618 1.25746 1.26546 1.27137 1.27723 1.28378 1.29391 1.30394 1.31057 1.33064 1.33495 1.35268 1.35836 1.37149 1.38119 1.38729 1.40703 1.41630 1.42124 1.43464 1.44316 1.44752 1.45393 1.46830 1.48044 1.48761 1.49124 1.49752 1.50005 1.52249 1.52854 1.53677 1.54538 1.55717 1.56728 1.57001 1.57468 1.58283 1.60255 1.60958 1.61341 1.62573 1.62821 1.63841 1.65004 1.65379 1.65912 1.67341 1.68322 1.68434 1.69588 1.69920 1.71348 1.72222 1.73384 1.76268 1.77195 1.78990 1.80027 1.80859 1.83063 1.83890 1.85132 1.85810 1.88441 1.88659 1.89290 1.91583 1.92667 1.95116 1.95366 1.96215 1.97068 1.97307 1.97331 1.98761 1.99448 1.99976 2.00525 2.01101 2.02225 2.02549 2.02865 2.03506 2.03977 2.05170 2.06079 2.06743 2.06982 2.07528 2.09363 2.10297 2.10498 2.10978 2.11589 2.12247 2.13316 2.13905 2.14418 2.14790 2.15408 2.16254 2.16317 2.16795 2.17967 2.18391 2.19309 2.21053 2.21785 2.22879 2.23428 2.24418 2.24953 2.25617 2.26327 2.27103 2.28534 2.29339 2.29601 2.29641 2.31265 2.31967 2.33894 2.34646 2.35113 2.36185 2.37140 2.37619 2.38961 2.39898 2.41119 2.41614 2.42261 2.43365 2.43809 2.44261 2.44502 2.45036 2.45706 2.47046 2.48492 2.48603 2.49398 2.50104 2.50890 2.51476 2.52675 2.53165 2.53559 2.54796 2.55736 2.55913 2.56085 2.56695 2.57240 2.58336 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1.6726 2.2289 1.7008 1.7543 1.6974 1.9377 3.0011 1.8609 1.9170 1.7959 7.4719 3.3954 18.2288 10.7426 10.9489 11.1194 19.7545 18.6877 6.3356 6.3307 6.3411 6.3732 6.5532 6.5606 6.9353 6.9431 6.5750 6.7039 6.7229 6.9776 6.7322 7.0028 6.9187 7.0877 7.0913 7.2163 7.1278 7.2332 7.3114 7.2091 7.2681 7.3705 7.3925 7.2666 7.4389 7.3220 7.3934 7.4163 7.4745 7.5722 7.6582 7.6940 8.2504 9.5603 3.2468 0.1985 0.3956 1.7304 0.9846 0.6007 5.0859 0.3670 2.9861 1.2572 1.6149 3.5703 8.4521 3.9538 5.4327 0.2221 2.7624 7.3408 2.2924 3.2463 1.1953 3.6061 1.1369 4.2750 3.5343 2.3179 4.9384 1.2362 0.7009 2.0410 1.1952 1.5586 10.2907 3.0148 0.5685 5.3206 1.2792 2.3419 9.5271 1.7050 10.2589 2.6722 5.7341 1.8005 9.2263 4.2523 10.5940 1.4691 10.0856 85.3227 27.7835 1.9536 4.2261 5.0189 13.8391 5.0600 1.5395 1.2352 0.5409 4.0461 8.3197 0.3227 1.9975 13.6711 6.5494 19.4930 8.0710 17.5234 41.1627 8.7273 4.1806 43.5240 7.8018 14.9629 18.9368 13.1216 26.9178 27.4695 30.8242 11.5878 10.1540 10.3107 4.0922 0.4332 5.0665 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4733.41 4748.65 4751.00 4778.80 4780.84 4793.89 4811.69 4811.77 4814.88 4830.81 4839.27 4844.26 4853.69 4855.62 4870.72 4884.07 4888.49 4905.20 4956.62 4958.54 5181.27 5578.10 0.653206 0.686964 0.687908 0.586796 -2259.543987 -2259.510229 -2259.509285 -2259.610397 3.391313D-04 MUNgauss RevisionA2.0 retrievium 01-Mar-2020 DUDE Cc1ccccc1n2c3c(c(n2)C(C)(C)C)[C@@H](SCC(=O)N3CC(=O)NCC[NH+](C)C)c4ccsc4 C37264026 RHF 6-31G(d) (6D,10F) C1 526.231044 |X|Y|Z| 88.544911 92.819494 42.305680 70.318106 21 6 7 16 16 3 2 |36.858105| |12.611091|36.858105| |7.557931|13.700457|36.858105| |5.007183|7.861542|13.755734|36.858105| |4.410058|6.781092|7.938410|13.761671|36.858105| |4.987803|7.855222|6.912712|7.977332|13.770086|36.858105| |7.492663|13.664466|8.011161|6.909918|7.936430|13.747726|36.858105| |6.549172|7.799715|5.157580|4.552652|5.157113|7.872920|13.342871|53.358707| |4.955323|5.419723|4.030482|3.711196|4.226670|5.957238|7.613203|19.337690|36.858105| |4.207473|4.216022|3.267560|3.005149|3.327530|4.357124|5.284426|11.750918|13.944722|36.858105| |4.632151|4.480820|3.409022|3.070135|3.335793|4.328269|5.454713|12.126057|8.660272|13.208133|36.858105| |6.077865|6.164339|4.349414|3.804375|4.126762|5.599884|7.933935|19.461725|8.708198|8.494657|14.613205|53.358707| |3.737479|3.502955|2.823814|2.568303|2.732488|3.337184|3.953318|7.252521|5.129362|6.996742|12.457848|10.677529|36.858105| |2.947531|2.892330|2.427015|2.287505|2.484441|2.996184|3.323330|5.811533|4.364364|5.853777|7.610409|7.414282|12.385072|36.858105| |3.808563|3.562083|2.924123|2.645503|2.765793|3.291299|3.868832|6.480119|4.149404|4.848594|7.592024|9.692993|12.381807|7.655968|36.858105| |3.483628|3.093496|2.536183|2.276865|2.358795|2.786878|3.302528|5.746695|4.248156|5.642720|7.526716|7.469802|12.386672|7.528990|7.664733|36.858105| |3.266292|3.248716|2.667256|2.507680|2.756881|3.418841|3.854694|7.162381|7.729921|12.550728|6.857705|6.908341|5.235483|5.078437|3.757487|4.837466|36.858105| |3.311195|3.288904|2.716568|2.546648|2.775559|3.397673|3.833431|6.824279|7.555333|9.193721|5.516939|6.150754|4.240760|3.980550|3.248449|4.088774|17.650133|0.500000| |2.658381|2.774725|2.378348|2.332433|2.640343|3.225978|3.345822|5.732852|5.630442|6.806524|4.849626|5.419264|4.063791|4.494683|3.160936|3.584834|10.283390|0.224275|388.023441| |2.913235|3.235676|2.785099|2.817664|3.353986|4.267897|4.149702|6.910438|6.850674|6.452814|4.751799|5.915419|3.716830|3.890697|3.084365|3.136385|6.773967|0.174815|74.430477|36.858105| |3.236243|3.651237|3.129058|3.149774|3.731715|4.755085|4.680766|7.483956|7.942047|6.171210|4.427650|5.828320|3.361530|3.279264|2.848735|2.951538|6.246699|0.192386|49.001525|12.601915|36.858105| |2.838413|3.179430|2.840617|2.906799|3.387044|4.026194|3.855506|5.715626|5.432479|4.510095|3.470347|4.624779|2.778647|2.732616|2.412589|2.516854|4.801565|0.153228|38.635421|7.983051|15.677459|73.516695| |4.167068|4.742040|3.819799|3.681738|4.276896|5.746298|6.313455|10.724595|13.523554|7.656404|5.315913|7.341775|3.755800|3.423302|3.180785|3.299430|6.500309|0.207009|39.577618|7.750173|14.048555|15.175541|53.358707| |4.335866|4.883179|4.080305|3.864851|4.241051|5.179235|5.744113|8.181162|7.624702|5.262044|4.123557|5.914445|3.111140|2.793438|2.739085|2.871258|4.759620|0.158966|28.890401|5.020351|7.912190|12.733911|17.820707|36.858105| |3.407102|3.582210|3.136548|2.994518|3.199919|3.679528|3.957765|5.778528|5.369660|4.403856|3.438326|4.651241|2.739930|2.521766|2.386669|2.631520|4.551255|0.163545|28.118994|4.439998|6.629147|12.745868|10.614798|12.512747|36.858105| |3.174178|3.202514|2.770314|2.615031|2.779167|3.216238|3.521667|5.421368|5.202276|4.691841|3.550241|4.574627|2.869079|2.656708|2.434151|2.826031|5.335659|0.210741|31.205719|4.439640|6.100371|11.134181|9.202340|7.986811|15.822711|73.516695| |2.943746|3.129144|2.885412|2.824238|2.980203|3.252524|3.351691|4.629144|3.992882|3.376884|2.786065|3.828270|2.302010|2.149468|2.057599|2.220417|3.478679|0.117235|22.935554|3.639737|5.063034|10.740691|7.312234|7.802729|14.129078|15.165162|53.358707| |2.446482|2.540084|2.372631|2.330121|2.439295|2.622450|2.686490|3.758525|3.204629|2.872233|2.405082|3.238333|2.051330|1.947118|1.834350|2.012564|3.081800|0.102664|20.860414|3.137502|4.039182|8.633491|5.478111|5.016450|7.827423|12.334916|17.941354|36.858105| |2.162857|2.275032|2.135577|2.140704|2.289273|2.464955|2.459074|3.469000|2.972309|2.716248|2.271221|3.023709|1.959713|1.906971|1.748798|1.903420|2.989576|0.097418|21.666540|3.262812|4.076450|9.295779|5.071026|4.213388|5.844023|9.885675|10.439588|12.437739|36.858105| |2.193457|2.305574|2.121354|2.122299|2.310474|2.556744|2.556186|3.729459|3.309561|3.095831|2.513927|3.266896|2.160842|2.138253|1.890753|2.085617|3.582828|0.118197|27.294024|3.997376|4.938580|11.664833|5.694460|4.339295|5.892950|11.035139|8.473522|7.459372|12.702167|53.358707| |2.445541|2.600231|2.358562|2.358196|2.602841|2.943087|2.944883|4.351755|3.991405|3.639863|2.868233|3.727208|2.404820|2.366518|2.084643|2.288984|4.215663|0.142774|32.155242|4.943265|6.673812|17.386293|7.295888|5.436845|7.526874|13.702488|9.756056|7.142313|9.267903|25.554766|0.500000| |2.104391|2.151003|1.959213|1.925705|2.066207|2.295705|2.353803|3.510808|3.121827|3.068841|2.492454|3.161554|2.183492|2.167652|1.886389|2.160434|3.726284|0.124305|27.450982|3.616380|4.182823|8.703474|5.058719|3.768046|5.060971|10.887971|6.715400|6.003471|7.623292|17.377431|0.258405|36.858105| |1.958327|2.081977|1.941136|1.977021|2.177632|2.385490|2.323741|3.358952|2.911717|2.756048|2.290894|2.983709|2.003636|2.028166|1.770953|1.911042|3.152038|0.098254|25.893637|3.857592|4.392104|10.282361|4.856462|3.523652|4.241842|7.659894|6.055312|4.965092|7.738935|17.399030|0.262831|7.760208|36.858105| |2.859595|2.736159|2.294456|2.142078|2.296244|2.739884|3.079099|5.394129|5.008372|7.240989|5.522880|5.593755|5.071826|5.060544|3.602756|5.397214|12.601762|0.256541|49.112049|4.555251|4.223582|6.368047|5.926735|3.604201|3.626867|7.707250|3.973997|2.707524|2.629519|4.218917|0.096085|3.409916|2.759600|36.858105| |2.874943|2.648692|2.231424|2.048847|2.142967|2.502984|2.858187|4.839489|4.292469|5.576504|4.639629|5.001884|4.367730|4.032903|3.283746|5.199071|7.430067|0.201479|33.295305|3.563612|3.556944|5.587731|5.207380|3.426015|3.561936|7.744597|3.939809|2.724996|2.567499|3.988823|0.088799|3.307079|2.548469|13.202049|36.858105| |2.456774|2.262480|1.948000|1.800461|1.870353|2.142023|2.402708|3.930580|3.323412|4.123941|3.714999|4.131546|3.775709|3.632715|2.956767|4.663098|5.108131|0.136054|27.148013|2.947065|2.884785|4.656213|4.111994|2.764035|2.887897|6.098314|3.333201|2.365711|2.260984|3.473540|0.075278|2.912899|2.272779|8.201280|14.181173|36.858105| |2.169660|2.051198|1.786771|1.680115|1.767579|2.021969|2.214395|3.604081|3.015969|3.769434|3.474992|3.837138|3.710921|3.948146|2.908520|4.344008|4.712061|0.117156|28.433990|2.947464|2.733375|4.411933|3.741427|2.448088|2.517529|5.170711|2.958659|2.109518|2.081157|3.246122|0.070024|2.692181|2.203988|7.443399|7.476190|11.056442|388.023441| |2.434582|2.351361|2.016563|1.907518|2.046668|2.400353|2.626169|4.436938|3.883947|5.218756|4.493493|4.702866|4.591547|5.146358|3.367174|4.892337|7.414222|0.162383|43.722252|3.981950|3.512307|5.458611|4.717689|2.921362|2.945574|6.066940|3.367596|2.346731|2.335557|3.743863|0.083142|3.040426|2.543834|14.129834|8.247785|7.734067|78.660665|36.858105| |17.562621|8.808707|5.734346|4.224698|3.935528|4.607205|6.823508|9.504149|5.732773|4.878347|5.129387|8.577284|3.991009|3.103919|3.820010|3.838206|3.763511|0.108221|20.746723|3.129958|3.546582|5.482035|6.438376|5.000957|3.939794|6.630251|4.468045|2.705159|2.355452|3.270528|0.074889|2.329762|2.106032|3.275723|3.361024|2.798324|17.094241|2.708192|0.500000| |17.586774|8.867986|6.064697|4.366406|3.964236|4.510995|6.460717|8.411256|4.600610|4.168817|4.980859|9.133727|4.201985|3.199579|4.542915|3.882541|3.198345|0.087347|18.530419|2.797851|2.987064|4.626091|5.066440|3.670925|2.979341|5.065533|3.516529|2.196560|1.977314|2.762104|0.062499|1.967806|1.833837|2.861648|2.861663|2.477017|15.725469|2.470527|0.303536|0.500000| |17.594446|8.885487|7.275737|4.765200|3.968446|4.174897|5.577376|6.558821|3.946575|3.438285|3.689273|6.158209|3.130031|2.542218|3.218546|3.010616|2.810538|0.080102|16.611926|2.536596|2.825301|4.535529|4.793132|3.813535|3.124224|5.158112|3.794869|2.347017|2.058261|2.792739|0.062719|1.971674|1.833616|2.520705|2.579689|2.247303|14.088899|2.176716|0.301383|0.301203|0.500000| |7.045275|8.943386|17.719000|8.945419|5.654007|4.972784|5.678418|5.678602|3.407219|2.871753|3.010337|5.053975|2.574531|2.213496|2.691436|2.373223|2.399283|0.068116|15.163741|2.430059|2.708677|4.447190|4.415327|3.523463|2.837754|4.512968|3.614706|2.225006|1.990578|2.664251|0.059689|1.825765|1.789975|2.113539|2.090784|1.846710|11.987379|1.870120|0.147511|0.160112|0.224053|0.500000| |4.094033|5.619805|8.931353|17.723727|8.915449|5.660652|4.971711|4.930254|3.077494|2.570715|2.620140|4.280052|2.252884|2.034240|2.332845|2.026329|2.202144|0.062236|14.756972|2.469223|2.733220|4.591985|4.216133|3.284902|2.657711|4.152793|3.502079|2.164131|1.998107|2.666408|0.059685|1.778766|1.840643|1.913326|1.842156|1.638476|10.918139|1.722974|0.097792|0.101636|0.113596|0.216385|0.500000| |3.531693|4.905131|5.641222|8.896023|17.729656|8.921278|5.645824|5.694151|3.630756|2.951672|2.929277|4.739594|2.460023|2.297443|2.486352|2.133053|2.522652|0.070406|17.772615|3.196827|3.488521|5.788121|5.138902|3.713909|2.923892|4.538385|3.797778|2.324961|2.225924|3.052258|0.069604|1.988127|2.156048|2.119689|1.968614|1.735630|11.803113|1.916509|0.089717|0.090349|0.090373|0.124217|0.214136|0.500000| |4.077952|5.619339|4.973824|5.658328|8.908624|17.725841|8.942188|9.906278|6.155056|4.576850|4.409175|7.321562|3.401908|3.177065|3.278649|2.786588|3.645472|0.098894|25.819808|5.169484|5.484938|8.010772|8.302081|4.993315|3.653602|5.757219|4.376925|2.624510|2.534454|3.661708|0.086801|2.395672|2.556240|2.862152|2.543660|2.176780|14.874805|2.530354|0.109146|0.106074|0.096114|0.107882|0.124190|0.214588|0.500000| |2.897141|2.947152|2.496654|2.397474|2.655648|3.228267|3.472844|5.968912|4.367849|5.468635|6.919171|7.468311|8.760150|17.547040|7.011653|5.476675|4.628714|0.102983|31.860991|4.153026|3.384579|4.985118|4.719189|2.790890|2.479378|4.554819|2.900578|1.919601|1.895575|2.890912|0.065539|2.114431|2.041780|4.285856|3.437886|3.086659|23.707795|4.311694|0.082977|0.086908|0.069316|0.062573|0.059106|0.068766|0.097431|0.500000| |2.635417|2.555825|2.188626|2.065531|2.213056|2.598234|2.850477|4.756841|3.514481|4.447268|5.521367|5.918659|8.800532|17.554901|7.009848|6.935533|4.065382|0.092477|26.300792|3.214479|2.768777|4.216778|3.905531|2.420141|2.220718|4.160048|2.619664|1.765666|1.732556|2.622871|0.058445|1.967344|1.839773|4.289810|3.608798|3.425424|27.288213|4.603223|0.076301|0.080050|0.064367|0.056236|0.051663|0.057319|0.075681|0.301581|0.500000| |2.773446|2.730409|2.302457|2.182917|2.381189|2.868824|3.150585|5.531409|4.459740|6.289083|6.875933|6.562712|8.705147|17.627196|5.515181|6.761048|6.182312|0.127473|39.388692|4.302267|3.531764|5.221817|4.882988|2.890477|2.669862|5.107460|3.073334|2.062244|2.037429|3.166159|0.071619|2.390743|2.204700|6.489840|4.703094|4.200920|34.153828|7.044199|0.082695|0.081470|0.066958|0.058375|0.054085|0.061536|0.085363|0.301683|0.302484|0.500000| |4.469095|3.956600|3.201906|2.806484|2.851885|3.349578|4.080161|6.618673|4.071657|4.533456|6.832815|9.881192|8.717017|5.517053|17.593791|6.980744|3.493236|0.086723|20.463219|2.858024|2.739343|4.162742|4.269278|2.783053|2.407677|4.331244|2.831920|1.845213|1.735978|2.521777|0.056640|1.845119|1.720040|3.340536|3.174991|2.848641|19.228151|3.048955|0.122133|0.158002|0.104066|0.082888|0.068552|0.070159|0.089558|0.141876|0.142437|0.122406|0.500000| |3.193167|2.981099|2.530255|2.316632|2.404983|2.784664|3.172864|5.106733|3.403670|3.964024|5.528887|6.907028|8.857542|7.077808|17.554885|7.060771|3.294320|0.079696|20.270632|2.718923|2.498306|3.833106|3.708959|2.385855|2.128100|3.885047|2.529985|1.681166|1.612541|2.370636|0.052792|1.751719|1.643170|3.298640|3.046927|2.845865|20.405865|3.209321|0.088981|0.103913|0.077515|0.065782|0.057742|0.061040|0.077504|0.175001|0.214543|0.143153|0.301468|0.500000| |3.722106|3.683871|3.061602|2.829637|3.016059|3.615347|4.125838|6.717676|4.152764|4.614916|6.897848|9.860004|8.712739|6.940691|17.592761|5.519328|3.554853|0.085836|22.364190|3.201912|2.913544|4.371613|4.376621|2.738692|2.351141|4.196047|2.779426|1.811334|1.739284|2.557762|0.057719|1.849060|1.777923|3.279942|2.933194|2.634576|18.684241|3.086027|0.100674|0.121625|0.087242|0.077080|0.069028|0.075615|0.101367|0.209601|0.171915|0.141147|0.302378|0.301258|0.500000| |3.994125|3.359399|2.720506|2.384043|2.419534|2.834972|3.452706|5.901687|4.223267|5.259706|6.896040|7.619293|8.766065|5.476671|6.939365|17.545502|4.386417|0.108691|22.899186|2.924438|2.858691|4.370900|4.476251|2.955143|2.690974|5.097658|3.091548|2.045710|1.902904|2.794728|0.062513|2.119549|1.861704|4.709448|4.910679|4.347617|26.898931|4.099038|0.124367|0.126222|0.095755|0.071495|0.058827|0.060106|0.076822|0.122588|0.141078|0.138962|0.208155|0.171594|0.141278|0.500000| |3.200484|2.880232|2.381729|2.158496|2.249445|2.654427|3.102145|5.407903|4.273157|5.921849|6.711286|6.525655|8.688027|6.831986|5.517491|17.651640|5.673674|0.130767|28.329955|3.285297|3.088559|4.698543|4.630517|2.950794|2.781818|5.462815|3.166450|2.129877|2.020743|3.052065|0.068268|2.367560|2.040034|7.242979|7.099020|6.288558|40.380402|6.434678|0.100124|0.095318|0.077724|0.061895|0.053555|0.056886|0.074485|0.139095|0.171885|0.200041|0.141007|0.143743|0.122346|0.301597|0.500000| |3.016541|2.704943|2.278281|2.065614|2.129458|2.465172|2.848079|4.734741|3.451607|4.338059|5.495293|5.978713|8.819689|6.858358|7.128997|17.554219|3.908933|0.093664|22.178415|2.739147|2.556890|3.949284|3.800356|2.469374|2.290860|4.348766|2.684870|1.810602|1.725712|2.561629|0.056735|1.953684|1.745211|4.432350|4.322142|4.188997|29.358743|4.349677|0.089820|0.093864|0.074202|0.059867|0.051686|0.054082|0.068629|0.140967|0.207424|0.166345|0.176595|0.217918|0.143624|0.301753|0.302789|0.500000| |3.121915|3.540224|3.011310|3.061171|3.728410|4.950564|4.733889|8.078627|7.404789|6.870959|5.471214|6.991782|4.179742|4.394170|3.512676|3.337231|6.107923|0.149048|56.034562|17.650024|8.829402|10.629043|9.711816|4.665858|3.896330|6.787961|4.409522|2.773996|2.819392|4.490605|0.109621|3.024486|3.192250|4.254395|3.360277|2.806909|20.067409|3.772471|0.091344|0.084576|0.074358|0.071994|0.073590|0.097991|0.175881|0.137061|0.098534|0.129646|0.089050|0.084435|0.104434|0.085927|0.094203|0.080855|0.500000| |2.539802|2.829051|2.516316|2.599904|3.100272|3.770755|3.523547|5.496383|4.990776|4.734707|3.783080|4.824040|3.135305|3.354525|2.687393|2.697644|5.081835|0.135265|57.348280|17.638630|9.055624|13.553031|7.841435|4.234891|3.915877|6.886027|4.620448|3.012178|3.261683|5.497299|0.135305|3.562333|4.178500|3.801696|3.064815|2.621619|19.010523|3.494555|0.074646|0.067873|0.062608|0.061556|0.064428|0.084706|0.127245|0.100469|0.079468|0.102307|0.069324|0.067153|0.078039|0.070047|0.078253|0.067003|0.300727|0.500000| |5.462047|5.856941|4.639745|4.098362|4.247821|5.126822|6.342353|8.889987|7.504854|5.277938|4.345697|6.430061|3.259126|2.818140|2.899727|3.058511|4.521070|0.147465|25.809655|4.212363|5.791540|9.134256|12.538644|17.640271|8.961407|12.142968|8.528845|4.362244|3.580519|4.919191|0.119397|3.302970|2.981311|3.558056|3.509879|2.823932|17.388744|2.862153|0.186609|0.121875|0.131669|0.112160|0.095605|0.100018|0.128984|0.077150|0.068134|0.079726|0.083887|0.069628|0.079436|0.090000|0.086238|0.072447|0.113651|0.098970|0.500000| |4.078833|4.905136|4.379898|4.374836|4.905627|5.707020|5.729986|7.231035|5.985809|4.288605|3.575396|5.294887|2.778645|2.531746|2.523385|2.539388|3.869416|0.122593|25.207777|4.561773|6.871294|12.124851|12.411554|17.617176|8.795433|10.420289|10.216337|4.805987|4.126272|5.535553|0.137862|3.401471|3.435186|3.034083|2.874918|2.393070|15.395090|2.549109|0.123006|0.095637|0.102126|0.103503|0.103364|0.120376|0.150249|0.071482|0.061594|0.071892|0.071307|0.061465|0.071304|0.072426|0.071483|0.061750|0.120560|0.112274|0.302127|0.500000| |2.955400|3.238687|3.071362|3.074847|3.249744|3.453291|3.454067|4.571101|3.799884|3.147714|2.661087|3.742654|2.202600|2.057620|2.002188|2.098860|3.137602|0.101988|21.134252|3.479133|4.791778|10.182715|6.920168|7.442111|9.392099|10.893548|26.054521|9.033232|6.461906|7.082114|0.163738|4.072665|4.082810|2.632143|2.582749|2.211002|14.156654|2.263152|0.089349|0.071536|0.078365|0.078166|0.078301|0.085197|0.093937|0.057276|0.051294|0.059378|0.056400|0.050193|0.055755|0.059719|0.060271|0.052082|0.087850|0.091436|0.166681|0.237902|0.500000| |2.440926|2.467828|2.275650|2.195578|2.275813|2.467066|2.584945|3.689781|3.165657|2.916648|2.436120|3.231864|2.093795|1.978272|1.856620|2.091912|3.195119|0.108154|20.941437|3.009754|3.770883|7.654547|5.223625|4.660830|7.339168|13.688185|12.570789|17.667249|8.747397|9.103468|0.175777|6.506870|4.459612|2.880270|2.983025|2.588801|16.064675|2.476775|0.076065|0.061210|0.065128|0.059743|0.056528|0.059761|0.068317|0.053527|0.049979|0.058520|0.051968|0.047420|0.050389|0.059266|0.062154|0.052199|0.074114|0.079153|0.117813|0.117759|0.180927|0.500000| |2.302467|2.389463|2.280896|2.250551|2.321038|2.435422|2.477068|3.388251|2.800090|2.514284|2.161373|2.945421|1.866449|1.768932|1.694297|1.835851|2.641270|0.085589|17.938091|2.707617|3.380416|7.048216|4.642494|4.237121|5.813979|9.093976|12.554083|17.600473|9.006801|7.528159|0.144727|4.657861|4.175159|2.360702|2.394059|2.115284|13.480256|2.076484|0.069761|0.057376|0.062377|0.060158|0.058899|0.061860|0.066996|0.048565|0.044917|0.051574|0.047594|0.043334|0.046570|0.052105|0.053506|0.046257|0.067922|0.072907|0.106434|0.117913|0.224884|0.304029|0.500000| |1.949215|2.026453|1.915283|1.915641|2.028374|2.162430|2.163481|3.050558|2.573353|2.404338|2.044440|2.710037|1.796362|1.757201|1.610823|1.762595|2.658462|0.085160|19.297206|2.816794|3.355186|7.282046|4.221270|3.432712|4.524644|8.027754|7.606407|8.809073|17.600848|12.395998|0.181251|7.210394|6.857482|2.411747|2.384388|2.143506|14.097247|2.179456|0.058696|0.049908|0.051945|0.050104|0.050123|0.055022|0.061575|0.048350|0.044771|0.052156|0.044416|0.041601|0.044369|0.048920|0.052070|0.044772|0.068522|0.078805|0.084066|0.093279|0.136281|0.209737|0.217858|0.500000| |2.124381|2.278067|2.170632|2.216791|2.392467|2.541190|2.474375|3.420423|2.882568|2.590756|2.193206|2.960938|1.890787|1.846087|1.705870|1.813367|2.781064|0.088511|20.606789|3.238289|4.046641|9.503526|4.954207|4.105314|5.237422|8.303384|9.541077|8.867950|17.623750|12.453838|0.217478|5.626626|7.576084|2.420382|2.331457|2.061835|13.679651|2.169733|0.063352|0.053888|0.056239|0.055967|0.057814|0.065517|0.072952|0.051527|0.046602|0.054363|0.047013|0.043652|0.047563|0.050308|0.052924|0.045826|0.078433|0.091837|0.095819|0.117814|0.188005|0.173147|0.216430|0.301630|0.500000| |2.259274|2.272762|2.052205|1.987152|2.107062|2.347748|2.458196|3.687698|3.295792|3.242581|2.618687|3.316490|2.279769|2.219530|1.960590|2.290141|3.933176|0.136381|26.749625|3.492931|4.134742|8.251452|5.298325|4.082187|5.810397|13.822241|7.440009|6.715578|6.993878|12.292736|0.221469|17.720318|5.630513|3.639565|3.682133|3.187150|20.070468|3.145412|0.070529|0.058319|0.058908|0.053342|0.050799|0.055646|0.067055|0.059478|0.055886|0.067779|0.053713|0.050409|0.052902|0.063109|0.070109|0.057098|0.082541|0.092288|0.101432|0.099317|0.119801|0.232162|0.140227|0.180111|0.141886|0.500000| |1.892493|1.928398|1.779144|1.755080|1.869351|2.045150|2.084191|3.064814|2.652721|2.619085|2.187948|2.794139|1.952519|1.947250|1.708548|1.943997|3.104927|0.099871|23.008949|3.043836|3.414568|7.013713|4.193139|3.152953|4.063043|8.299574|5.666203|5.278756|6.918325|12.337945|0.180731|17.634235|7.085344|2.930978|2.885212|2.625052|17.463295|2.689680|0.057642|0.049379|0.049749|0.046437|0.045475|0.050325|0.059038|0.052830|0.049686|0.059273|0.046498|0.044443|0.046555|0.053061|0.058874|0.049414|0.072410|0.084762|0.078440|0.081106|0.098864|0.158429|0.122007|0.215779|0.145597|0.297254|0.500000| |2.091286|2.136179|1.929150|1.896447|2.051677|2.307367|2.367085|3.601359|3.243913|3.291316|2.641046|3.283449|2.327810|2.353632|1.983140|2.295515|4.189892|0.137475|32.535489|4.003225|4.387053|8.780903|5.142094|3.612525|4.561602|9.939377|5.707693|4.650054|5.583730|12.359997|0.225423|17.652819|7.182005|3.867533|3.614727|3.184408|21.499654|3.499522|0.064251|0.054917|0.053931|0.049722|0.048465|0.054860|0.067726|0.063622|0.059138|0.073370|0.053289|0.051261|0.053946|0.061625|0.070648|0.057644|0.091163|0.110003|0.088268|0.089767|0.099078|0.137230|0.104271|0.145280|0.127040|0.301597|0.298906|0.500000| |1.987091|2.150417|2.025976|2.096129|2.335719|2.537150|2.416203|3.428016|2.932741|2.708026|2.272807|3.009611|1.974971|1.994625|1.764747|1.859441|2.993566|0.092017|24.684264|3.941685|4.562746|11.183272|4.970233|3.623828|4.181929|7.124221|6.125158|4.751496|7.085413|12.330000|0.229216|5.636920|17.665668|2.575216|2.366036|2.104745|14.542045|2.370682|0.058770|0.051499|0.051691|0.051606|0.054337|0.065021|0.076098|0.056424|0.050161|0.059568|0.047676|0.045324|0.049670|0.050442|0.054501|0.047194|0.091572|0.121597|0.084012|0.101886|0.120591|0.113366|0.114320|0.166156|0.230475|0.126411|0.143370|0.146946|0.500000| |1.940944|2.057177|1.900693|1.931148|2.140889|2.375869|2.319772|3.416150|2.990398|2.902091|2.395778|3.070597|2.108321|2.172013|1.844873|2.001913|3.412508|0.104343|29.830873|4.269782|4.555417|10.157659|4.883428|3.370489|3.918888|7.313651|5.262199|4.116553|5.621766|12.345656|0.225186|7.257846|17.660223|2.992854|2.693242|2.407978|16.971879|2.802959|0.057998|0.050981|0.050108|0.048545|0.049729|0.058822|0.071626|0.060813|0.054610|0.066429|0.049285|0.047660|0.051460|0.053536|0.059745|0.050833|0.095941|0.132116|0.079845|0.089692|0.098547|0.107343|0.096881|0.142141|0.149893|0.146884|0.178876|0.223938|0.300440|0.500000| |1.784090|1.879993|1.768952|1.798729|1.956615|2.112203|2.065017|2.960235|2.515954|2.407903|2.041961|2.665010|1.814672|1.837145|1.617455|1.749356|2.732238|0.084250|21.921232|3.175787|3.523860|7.782547|4.074039|3.009417|3.602707|6.551919|5.275525|4.551991|7.084631|12.305275|0.181961|6.963514|17.636200|2.468706|2.323222|2.112143|14.594982|2.309535|0.053086|0.046561|0.046836|0.045754|0.046955|0.053982|0.062210|0.051183|0.046795|0.055246|0.043766|0.041999|0.044983|0.047472|0.051827|0.044746|0.075215|0.094640|0.072674|0.081994|0.099735|0.115894|0.111322|0.205796|0.190436|0.142459|0.209799|0.172371|0.298196|0.298913|0.500000| 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