Version2.4 2021-06-06T17:03:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 10-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@H]2CC(=NN2C3=NC(=O)[C@H](S3)CC(=O)Nc4cccc(c4)C(=O)[O-])c5cccs5 C28160262 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@H]2CC(=NN2C3=NC(=O)[C@H](S3)CC(=O)Nc4cccc(c4)C(=O)[O-])c5cccs5 C01[X(C26H21N4O4S2)] 165 C1 590 O=C(C[C@H]1SC(=NC1=O)N1N=C(C[C@@H]1c1ccc(cc1)C)c1cccs1)Nc1cccc(c1)C(=O)[O-] O=C(C[C@H]1SC(=NC1=O)N1N=C(C[C@@H]1c1ccc(cc1)C)c1cccs1)Nc1cccc(c1)C(=O)[O-] Cc1ccc(cc1)[C@H]2CC(=NN2C3=NC(=O)[C@@H](CC(=O)Nc4cccc(c4)C([O-])=O)S3)c5sccc5 InChIKey=SJNHMESGRZNWGF-IFMALSPDSA-M InChI=1S/C26H22N4O4S2/c1-15-7-9-16(10-8-15)20-13-19(21-6-3-11-35-21)29-30(20)26-28-24(32)22(36-26)14-23(31)27-18-5-2-4-17(12-18)25(33)34/h2-12,20,22H,13-14H2,1H3,(H,27,31)(H,33,34)/p-1/t20-,22-/m1/s1 InChI=1/C26H22N4O4S2/c1-15-7-9-16(10-8-15)20-13-19(21-6-3-11-35-21)29-30(20)26-28-24(32)22(36-26)14-23(31)27-18-5-2-4-17(12-18)25(33)34/h2-12,20,22H,13-14H2,1H3,(H,27,31)(H,33,34)/p-1/t20-,22-/m1/s1/fC26H21N4O4S2/h27H/q-1 Cc1ccc(cc1)[C@H]2CC(=NN2C3=NC(=O)[C@H](S3)CC(=O)Nc4cccc(c4)C(=O)[O-])c5cccs5 C01[X(C26H21N4O4S2)] 165 C01 590 O=C(C[C@H]1SC(=NC1=O)N1N=C(C[C@@H]1c1ccc(cc1)C)c1cccs1)Nc1cccc(c1)C(=O)[O-] O=C(C[C@H]1S[C]([N]C1=O)N1N=C(C[C@@H]1[C]1[CH][CH][C]([CH][CH]1)C)C1=[CH][CH]=[CH]S1)N[C]1[CH][CH][CH][C]([CH]1)[C]([O])=O C[C]1[CH][CH][C]([CH][CH]1)[C@H]2CC(=NN2[C]3[N]C(=O)[C@@H](CC(=O)N[C]4[CH][CH][CH][C]([CH]4)C([O])=O)S3)c5sccc5 InChIKey=DEJBFCVUUMQFIW-IFMALSPDSA-N InChI=1S/C26H21N4O4S2/c1-15-7-9-16(10-8-15)20-13-19(21-6-3-11-35-21)29-30(20)26-28-24(32)22(36-26)14-23(31)27-18-5-2-4-17(12-18)25(33)34/h2-12,20,22H,13-14H2,1H3,(H,27,31)/t20-,22-/m1/s1 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1522.0583 1522.6119 1536.7249 1566.4723 1574.5392 1584.3478 1588.9713 1612.7485 1628.6966 1632.8344 1634.1838 1641.6444 1649.4779 1695.6567 1703.2927 1736.7935 1759.0177 1777.5095 1787.3970 1809.4578 1827.1990 1894.0802 1920.5359 1927.7308 2002.7184 3201.6642 3222.4385 3234.0870 3253.7964 3269.7350 3277.6940 3285.7035 3302.4819 3304.8470 3335.0632 3347.4108 3353.7779 3369.8722 3374.4600 3374.7172 3402.9370 3410.1164 3423.9923 3442.9497 3444.8845 3864.4657 9.7124 6.2421 3.4400 5.7767 5.0854 3.0550 6.3310 1.3484 7.8871 9.9066 9.0848 8.3310 8.4406 5.7365 4.5029 6.0406 4.9442 5.9510 7.2010 5.7179 6.8380 4.7824 6.2480 5.1004 7.3654 4.5349 6.6679 7.3990 5.6822 5.8114 6.9473 3.0375 4.7148 7.7469 4.7886 2.9878 5.0266 3.3762 5.8518 4.2546 7.0521 5.7354 2.9199 3.1265 6.8338 4.4769 2.5658 3.4198 3.3693 2.6161 2.8841 8.3550 7.1626 10.9042 7.3631 3.5823 4.1762 6.3115 3.9593 3.1865 4.8766 1.2327 4.4429 2.4265 6.6348 6.5223 5.7114 6.0208 2.0202 2.0456 2.8748 4.8414 1.2567 5.8128 1.3184 5.9719 1.3783 1.5552 3.0618 2.3376 1.6041 4.2517 1.3928 2.2374 6.2172 1.4801 1.4433 4.0556 1.3118 2.8723 1.8893 2.2269 1.5321 3.3918 1.6713 1.9868 1.1389 2.0280 2.0917 1.4817 4.3237 1.9388 1.4008 1.6774 1.4266 1.4955 2.7910 3.0683 1.9837 1.8309 2.5340 1.5784 1.9299 1.4185 1.4382 1.4507 2.1518 1.9596 1.6098 2.5566 5.9715 1.7218 1.2549 2.8729 2.1678 6.1986 1.0975 2.4502 1.0774 1.4806 1.1128 2.4916 2.5028 10.4533 2.3562 5.7020 5.4911 5.1111 4.6482 5.5332 11.4550 12.2425 8.5506 12.9140 1.0378 1.0636 1.0664 1.1021 1.1005 1.1023 1.1003 1.0864 1.0893 1.0901 1.0889 1.0891 1.0952 1.0909 1.0956 1.0908 1.0928 1.0964 1.0930 1.0997 1.0779 0.0002 0.0006 0.0005 0.0013 0.0015 0.0012 0.0028 0.0009 0.0080 0.0158 0.0218 0.0247 0.0254 0.0338 0.0366 0.0665 0.0611 0.0761 0.1275 0.1056 0.1385 0.1218 0.1759 0.1698 0.2828 0.2160 0.3190 0.4228 0.3756 0.4291 0.5539 0.2582 0.4783 0.8108 0.5281 0.3636 0.6455 0.4684 0.8793 0.6547 1.2817 1.0757 0.5709 0.6130 1.4041 0.9658 0.5789 0.7838 0.8028 0.6657 0.7561 2.3727 2.0801 3.1889 2.2907 1.2344 1.4478 2.2784 1.4552 1.2087 1.8898 0.4788 1.7416 1.0504 2.9099 2.9670 2.6362 2.8417 1.0054 1.0187 1.4595 2.5407 0.6676 3.2358 0.7636 3.6353 0.8811 0.9970 1.9690 1.5401 1.0667 2.8485 0.9501 1.5313 4.3503 1.0462 1.0261 2.9372 0.9546 2.1200 1.4204 1.7030 1.2423 2.7926 1.3837 1.6816 0.9888 1.7659 1.8808 1.4326 4.2872 1.9442 1.4147 1.6989 1.4479 1.5194 2.8747 3.2403 2.1134 1.9666 2.8804 1.8099 2.2343 1.7108 1.7906 1.8080 2.7123 2.5234 2.1791 3.4895 8.1567 2.3957 1.8143 4.1964 3.2061 9.2210 1.6819 3.8294 1.6924 2.3297 1.7669 3.9941 4.2399 17.8682 4.1876 10.3948 10.2220 9.6207 8.9667 10.8843 24.2126 26.6051 18.7215 30.5177 6.2675 6.5076 6.5718 6.8746 6.9320 6.9771 6.9990 6.9812 7.0096 7.1437 7.1889 7.2175 7.3280 7.3187 7.3514 7.4421 7.4872 7.5732 7.6335 7.6888 9.4843 5.5444 1.4760 0.3330 0.6961 0.9081 0.5617 0.4989 0.1688 7.1426 1.2695 3.3814 2.3810 1.9150 5.5315 1.6665 3.1351 7.5387 12.0125 12.4505 8.2884 2.3652 4.4996 1.6133 6.5470 2.7990 1.4549 1.8738 5.1447 4.7544 1.4874 0.2487 4.4172 8.6770 24.6017 16.0158 0.0589 1.2049 0.6281 7.4020 9.9092 36.2347 3.6848 40.6695 12.0395 10.3406 23.5717 15.7604 5.3423 2.8177 16.7010 3.6845 4.4237 2.9418 14.5007 14.5366 5.9265 4.6474 6.8602 5.5184 1.4772 3.1104 75.3931 3.1094 89.7301 53.5561 35.3497 48.6489 67.1423 24.9735 19.9201 22.8238 27.8592 0.3013 14.2120 7.4227 42.1002 11.8410 6.5287 1.6033 1.1390 1.2872 29.3823 0.6835 5.9111 7.1798 3.2215 2.7738 6.0225 1.3996 0.8250 8.0491 0.6014 3.8971 11.4970 7.4611 4.1105 0.7154 11.5445 13.0876 1.2884 224.2512 9.4752 46.0279 23.5841 20.1058 7.8793 15.1529 82.8536 8.4302 2.9303 173.6182 33.3823 323.4513 86.4754 12.6987 44.8584 246.8686 97.8520 6.3787 270.6234 445.7204 4.8605 1.3155 54.4648 4.8113 193.0185 7.8850 52.6318 12.2886 29.0664 12.6872 107.2407 32.0167 2004.4293 540.0244 48.6037 3.7005 40.0371 134.9994 2.6583 15.5681 513.9279 302.1007 384.1709 47.9392 12.4937 18.5279 31.1183 5.6171 26.6494 6.6988 5.5527 8.5602 48.3892 19.4098 19.2281 25.1421 9.7443 13.4078 10.5604 8.5033 0.3661 1.6142 2.3594 36.3470 3.1364 2.1341 3.2520 5.3262 3.6308 5.1705 2.4337 1.3884 2.7561 0.9659 0.8509 0.7940 0.5143 1.5845 1.1604 2.9914 0.6585 1.1191 1.3014 2.4503 1.1229 1.3103 1.8794 2.0139 0.5495 2.2896 3.8824 1.6501 5.1108 1.0527 4.7870 0.8596 0.7883 1.1860 1.3578 0.0232 1.3091 0.1379 4.2761 3.1601 1.3428 2.8394 0.9621 0.8393 6.2999 3.4354 2.9890 4.1969 4.6130 1.9870 1.7755 12.2059 3.0407 2.3165 3.8356 7.4190 5.8535 3.4086 1.6489 3.3747 13.7683 2.5986 5.8098 2.8776 0.9459 14.6191 11.1237 50.4407 1.6776 1.7635 1.2912 3.9039 2.5194 2.3458 1.9379 13.2099 2.5819 1.4101 2.6046 4.3995 10.9922 8.3823 1.0012 2.6779 48.3537 2.5857 2.5370 6.1549 0.3646 5.1897 42.1544 3.7987 0.5767 4.7207 0.8006 0.6154 26.7630 4.2429 11.7251 6.1613 48.8712 16.9474 3.4408 2.6103 13.7232 4.2704 16.0936 6.9926 6.2481 56.5048 25.7133 61.6182 50.6887 4.0824 15.8835 6.3735 69.5178 39.7172 9.7717 5.3794 16.6291 15.4598 20.6371 1.8447 31.4826 226.7059 13.2285 567.1802 17.4033 208.1157 22.2777 3.2744 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14.00307 12.00000 15.99491 12.00000 1.00783 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 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 12723.5799 49724.8716 58741.1472 0.99997 0.00774 0.00063 -0.00774 0.99997 0.00050 -0.00062 -0.00050 1.00000 1 0.00681 0.00174 0.00147 0.14184 0.03629 0.03072 8.10 18.48 22.23 28.63 32.38 36.83 39.34 47.41 59.59 74.88 91.83 101.99 102.85 143.90 168.92 196.66 208.33 211.98 249.45 254.69 266.75 299.08 314.50 342.00 367.29 409.09 409.99 448.08 481.91 509.35 529.27 546.49 597.03 606.40 622.47 653.85 671.69 698.15 726.58 735.28 799.11 811.76 828.81 829.98 849.66 870.59 890.38 897.39 914.98 945.56 959.75 998.89 1010.12 1013.66 1045.50 1100.31 1103.65 1126.20 1136.39 1154.43 1166.87 1168.20 1173.56 1233.26 1241.35 1264.24 1273.47 1287.75 1322.30 1322.73 1335.56 1357.88 1366.20 1398.51 1426.53 1462.45 1498.65 1500.81 1503.14 1521.42 1528.49 1534.25 1548.11 1550.72 1567.93 1575.94 1580.47 1595.18 1598.99 1610.35 1625.23 1639.15 1687.91 1700.80 1705.55 1724.43 1746.50 1749.10 1777.39 1843.12 1866.50 1877.03 1883.72 1886.35 1888.34 1889.38 1902.32 1926.25 1934.72 1942.63 1998.43 2007.19 2016.85 2058.52 2091.48 2092.60 2104.44 2127.06 2180.82 2189.90 2190.70 2211.00 2253.80 2265.41 2279.52 2286.18 2320.39 2343.33 2349.28 2351.23 2361.96 2373.23 2439.67 2450.66 2498.86 2530.83 2557.44 2571.67 2603.41 2628.93 2725.16 2763.22 2773.57 2881.47 4606.48 4636.37 4653.13 4681.49 4704.42 4715.87 4727.39 4751.53 4754.94 4798.41 4816.18 4825.34 4848.49 4855.10 4855.47 4896.07 4906.40 4926.36 4953.64 4956.42 5560.10 0.461785 0.492113 0.493057 0.390196 -2308.663230 -2308.632903 -2308.631958 -2308.734819 3.449975D-04 MUNgauss RevisionA2.1 retrievium 06-Jun-2021 DUDE Cc1ccc(cc1)[C@H]2CC(=NN2C3=NC(=O)[C@H](S3)CC(=O)Nc4cccc(c4)C(=O)[O-])c5cccs5 C28160262 RHF 6-31G(d) (6D,10F) C1 517.100424 |X|Y|Z| 77.270558 34.804574 159.547186 75.424627 30 6 7 16 24 4 2 |36.858105| |12.608042|36.858105| |7.538490|13.755689|36.858105| |5.004479|7.891236|13.721844|36.858105| |4.408715|6.778886|7.907257|13.779584|36.858105| |5.015255|7.886689|6.911156|7.991350|13.681971|36.858105| |7.550292|13.670046|8.000663|6.916569|7.908485|13.804261|36.858105| |3.263677|4.403546|5.015629|7.574576|12.562725|7.512955|5.006909|36.858105| |3.036900|3.979183|4.800326|7.374394|8.944964|5.601907|4.199994|17.651205|0.500000| |2.887510|3.712176|4.010493|5.317961|7.418340|5.964394|4.272081|12.315518|0.241864|36.858105| |2.578565|3.202090|3.284030|4.058545|5.536164|5.205987|3.813744|8.004654|0.167897|12.596169|36.858105| |2.584510|3.210102|3.277410|4.046070|5.572336|5.300858|3.851472|8.017147|0.169852|8.192065|15.120298|53.358707| |2.899489|3.733531|3.971332|5.242148|7.658059|6.339944|4.397769|12.970615|0.254356|8.212838|8.885488|18.927017|53.358707| |2.749914|3.440119|3.669773|4.633658|5.919735|5.111972|3.900944|7.654557|0.195497|5.277426|5.622727|11.019644|19.411977|36.858105| |2.871091|3.587215|4.002659|5.094329|5.826105|4.751385|3.836489|6.711309|0.197217|4.486541|4.328311|7.351394|11.381391|14.834704|53.358707| |2.550989|3.034267|3.294513|3.871345|4.175849|3.692306|3.186660|4.526175|0.131969|3.416223|3.420475|5.700155|7.473850|8.640674|18.824877|36.858105| |2.469799|2.865690|3.151204|3.582887|3.631779|3.220023|2.899491|3.772612|0.112764|2.934674|2.867130|4.561134|5.726147|5.709933|11.386803|15.988050|73.516695| |2.263588|2.633174|2.743546|3.133061|3.498421|3.287662|2.849219|3.853154|0.106868|3.126416|3.346071|5.757139|6.807230|7.624499|10.573645|12.382516|14.221970|36.858105| |2.289371|2.619751|2.668241|2.952270|3.264159|3.186065|2.840446|3.420605|0.092998|2.820631|3.016264|5.085641|5.841453|5.993141|8.344810|8.903580|12.400675|17.633231|0.500000| |2.314591|2.747708|2.809724|3.282198|3.950986|3.800253|3.118802|4.649724|0.120460|3.881057|4.554614|8.832365|9.649191|10.803350|9.804336|7.111860|8.847585|10.489467|0.221964|388.023441| |1.933285|2.200606|2.309110|2.606582|2.828119|2.640576|2.335186|3.152309|0.089978|2.684809|2.863398|4.715316|5.263646|5.187376|7.258507|7.533783|11.509986|12.501189|0.247410|48.285015|36.858105| |1.749338|1.960014|2.014211|2.230658|2.436555|2.346485|2.100252|2.684993|0.074789|2.385053|2.613223|4.256676|4.461315|4.091834|5.351510|4.895889|7.754408|7.538979|0.194051|41.265309|12.485582|36.858105| |1.785463|1.996593|2.016093|2.215060|2.456933|2.426826|2.173825|2.676724|0.072706|2.401260|2.688729|4.430348|4.519845|4.078394|5.111299|4.474544|6.913052|6.974786|0.200709|44.341725|8.017624|15.802611|73.516695| |1.568906|1.738140|1.793785|1.972158|2.119252|2.031822|1.839898|2.329942|0.065702|2.111611|2.286361|3.609195|3.737625|3.280231|4.375754|3.865500|6.481036|5.105702|0.133024|30.038043|7.927355|14.186298|14.916163|53.358707| |1.422055|1.558171|1.594230|1.733277|1.858361|1.803996|1.649980|2.025129|0.056656|1.877419|2.042474|3.164853|3.198171|2.703844|3.563999|3.018060|5.109251|3.787953|0.102553|24.197896|5.013348|7.587073|11.393205|18.201600|36.858105| |1.397455|1.523172|1.538998|1.659867|1.791914|1.769226|1.626086|1.934081|0.053305|1.811141|1.993914|3.086382|3.063337|2.551540|3.304104|2.743369|4.591643|3.456269|0.096936|23.181029|4.176729|6.211085|11.412581|10.461323|13.737145|36.858105| |1.272187|1.374793|1.385357|1.483266|1.591480|1.577161|1.461833|1.707343|0.047055|1.620726|1.775993|2.698733|2.656759|2.162980|2.811107|2.286757|3.873404|2.760805|0.077476|18.917755|3.215499|4.283987|7.835969|6.968539|7.991093|13.709335|36.858105| |1.191167|1.283624|1.301492|1.392854|1.481373|1.456451|1.353738|1.591363|0.044250|1.516300|1.643533|2.467691|2.441390|1.973417|2.594764|2.101476|3.609181|2.465254|0.068190|16.740506|2.901862|3.660653|6.340325|6.185791|6.877076|7.876624|13.777682|36.858105| |1.206156|1.304176|1.334213|1.435151|1.517920|1.475318|1.367172|1.640479|0.046099|1.554123|1.669793|2.506134|2.507047|2.040473|2.714085|2.216585|3.843527|2.575688|0.070015|17.099436|3.139972|3.883272|6.326453|7.045954|7.879744|6.787169|7.925754|13.698095|36.858105| |1.311233|1.428755|1.469791|1.593377|1.689032|1.629064|1.498717|1.838922|0.051942|1.719990|1.847613|2.808529|2.841100|2.358124|3.151145|2.626466|4.545036|3.115899|0.083474|20.073264|4.024772|5.170234|7.839158|10.858433|13.713818|7.916917|6.940374|7.991152|13.769693|36.858105| |1.117053|1.202234|1.234670|1.324035|1.387942|1.343215|1.250925|1.496340|0.042312|1.425972|1.515326|2.242969|2.249322|1.808588|2.427923|1.960229|3.441023|2.205069|0.059634|14.686072|2.637524|3.059836|4.979386|5.265592|4.968896|4.372800|4.966120|7.422457|12.291474|7.493391|36.858105| |1.051424|1.126025|1.151368|1.228298|1.286843|1.252513|1.171890|1.379980|0.038851|1.324346|1.408083|2.070408|2.063554|1.642753|2.197566|1.756335|3.078967|1.962474|0.053498|13.259605|2.286443|2.631153|4.401006|4.335507|3.997042|3.801657|4.561276|6.816018|8.108634|5.289835|15.492797|73.516695| |1.127275|1.215353|1.256780|1.351720|1.408952|1.352118|1.257872|1.523527|0.043450|1.446499|1.523983|2.250256|2.276179|1.834105|2.487206|2.012841|3.566586|2.230438|0.059659|14.668073|2.700257|3.030196|4.805510|5.239587|4.591354|3.818526|4.007957|5.261683|8.108101|6.902156|15.464555|15.162456|73.516695| |2.260604|2.697762|2.706388|3.168477|3.999323|3.990014|3.168868|5.002113|0.116499|7.219911|13.011566|10.905456|7.309876|4.051319|4.470893|2.763510|4.230604|2.790566|0.071316|26.259206|2.477939|2.345717|4.332791|2.849114|1.915582|1.895059|1.713933|1.589476|1.600913|1.746086|1.459181|2.430528|2.593126|36.858105| |2.020286|2.352451|2.331877|2.660003|3.254908|3.323478|2.742741|3.896897|0.094274|4.877481|7.546097|8.811478|6.044278|3.643985|4.025328|2.587816|3.972785|2.717332|0.070082|25.897979|2.456612|2.401243|4.507497|2.928539|1.998875|2.005942|1.822674|1.679337|1.674409|1.813896|1.517287|2.536908|2.673412|14.089052|36.858105| |1.830998|2.086105|2.058346|2.295839|2.713041|2.784899|2.389853|3.116209|0.077536|3.858447|5.095073|5.972521|4.576960|2.865039|3.303506|2.167776|3.404521|2.261846|0.059119|20.419408|2.089255|2.066379|3.862154|2.572892|1.788068|1.804952|1.670051|1.551948|1.540522|1.645077|1.410598|2.379628|2.480003|8.213675|13.321195|36.858105| |1.863564|2.120485|2.099919|2.335234|2.728830|2.781201|2.407250|3.097881|0.077428|3.994841|4.871473|5.375476|4.305917|2.659535|3.134495|2.038102|3.235640|2.075049|0.054285|18.199571|1.915729|1.867333|3.448774|2.339152|1.621115|1.623472|1.507903|1.413522|1.411477|1.505306|1.304702|2.203671|2.307004|7.696025|8.241995|14.145704|36.858105| |2.158178|2.523085|2.531959|2.887494|3.452848|3.441607|2.882225|4.023830|0.098145|5.857246|6.806737|6.542084|5.268359|3.079705|3.623380|2.279492|3.598999|2.254669|0.058421|19.798272|2.044102|1.939735|3.546443|2.406758|1.639179|1.620990|1.489702|1.398175|1.409370|1.519325|1.303055|2.186194|2.321729|10.958238|7.449174|7.464451|11.067349|388.023441| |17.536288|8.844946|6.008700|4.349982|3.962332|4.547123|6.547467|3.021855|0.078384|2.647110|2.427502|3.380763|3.790570|2.713092|3.878358|2.592540|4.496692|2.316277|0.066173|16.568854|1.969648|1.788637|3.259929|2.177072|1.450124|1.429648|1.299926|1.213411|1.225712|1.332564|1.132051|1.894711|2.026756|2.136236|1.938898|1.754633|1.765128|14.298778|0.500000| |17.547847|8.832673|5.762216|4.243574|3.947536|4.639116|6.865266|3.017824|0.077150|2.777586|2.508856|3.372686|3.678130|2.525924|3.505317|2.297626|3.924763|2.083100|0.058522|15.410459|1.794809|1.645030|3.001958|2.016287|1.353397|1.337696|1.224207|1.146148|1.155845|1.249832|1.071805|1.800037|1.917490|2.245547|2.012669|1.844845|1.890999|15.506418|0.302191|0.500000| |17.575368|8.836334|7.207972|4.730974|3.945647|4.171481|5.576163|3.016169|0.080192|2.681804|2.367619|3.210742|3.608420|2.533346|3.657675|2.408785|4.217980|2.118946|0.059177|15.179242|1.836863|1.656842|2.978970|2.040200|1.360125|1.329979|1.214648|1.143904|1.162814|1.262697|1.082835|1.812308|1.949444|2.087045|1.867428|1.704735|1.743681|14.337537|0.301953|0.301613|0.500000| |6.975458|8.925699|17.703330|8.937679|5.643648|4.970850|5.665990|4.100550|0.114428|3.397284|2.820946|3.824939|4.549694|3.173992|4.799877|3.011150|5.285391|2.504799|0.067838|17.779128|2.154691|1.881825|3.321584|2.307377|1.511941|1.454432|1.315514|1.243251|1.278475|1.404824|1.190440|1.975487|2.161240|2.380310|2.078332|1.860000|1.903029|16.094524|0.157193|0.147531|0.220075|0.500000| |4.089014|5.635378|8.931161|17.710065|8.933751|5.664037|4.974336|7.032024|0.227134|5.027079|3.795840|5.133849|6.647476|4.452454|6.959794|3.911594|6.591024|3.091821|0.079501|22.460580|2.634588|2.225228|3.862658|2.705223|1.739711|1.648406|1.473939|1.393943|1.447646|1.612032|1.342812|2.208025|2.453185|2.992727|2.526273|2.194099|2.236123|19.571737|0.101178|0.098109|0.112783|0.216782|0.500000| |4.098763|5.631182|4.970839|5.663586|8.886013|17.702708|8.963568|6.946012|0.140588|6.137268|6.108520|8.655403|9.308217|5.294184|6.170875|3.595314|5.458163|3.369632|0.090938|29.472806|2.696305|2.442620|4.570971|2.857924|1.873283|1.855015|1.651186|1.513943|1.523396|1.679271|1.378779|2.288877|2.453741|4.672353|3.897311|3.178609|3.113626|27.191803|0.106975|0.109839|0.096111|0.107811|0.124215|0.500000| |7.009771|8.899475|5.669438|4.972769|5.638734|8.961963|17.693011|4.087895|0.096511|3.687106|3.472079|4.786050|5.191329|3.446398|4.524867|2.864598|4.652719|2.650326|0.074669|20.740128|2.191158|2.010524|3.745480|2.402729|1.598829|1.592104|1.438232|1.327277|1.330905|1.450030|1.216249|2.034270|2.163335|3.007127|2.667365|2.355336|2.361418|19.598798|0.181916|0.199438|0.140834|0.124274|0.107856|0.217405|0.500000| |2.578516|3.213078|3.552502|4.619728|5.663558|4.546314|3.522346|8.658019|0.224525|17.555480|8.888262|8.635418|8.631352|4.566137|5.509121|3.171931|4.938797|2.898285|0.072030|24.816936|2.573562|2.285717|4.031091|2.800583|1.835388|1.756312|1.579952|1.491649|1.538777|1.700703|1.422898|2.347872|2.579794|6.396072|4.508654|3.716155|3.934397|40.921183|0.065791|0.068945|0.067966|0.086810|0.130136|0.126524|0.085742|0.500000| |3.126488|4.041663|4.258468|5.407382|7.319523|6.416018|4.705581|8.672559|0.182195|17.600090|8.782295|8.359751|8.263775|4.296784|5.178884|2.994472|4.679573|2.749431|0.070594|23.568814|2.372838|2.137019|3.852600|2.593918|1.713223|1.665800|1.503306|1.408185|1.436140|1.576017|1.323368|2.197475|2.380724|6.463268|4.460081|3.723448|4.023883|43.683223|0.077920|0.085120|0.080182|0.099158|0.135919|0.179421|0.112753|0.302066|0.500000| |1.897576|2.134990|2.253092|2.507356|2.645429|2.463630|2.223491|2.870966|0.083053|2.438874|2.535274|4.061754|4.584287|4.374849|6.560084|7.070973|12.833987|8.960681|0.213991|36.243848|17.558406|8.853972|10.985385|9.689239|4.692788|3.856049|3.043010|2.804245|3.078683|3.938262|2.630274|4.040352|4.852579|2.208100|2.172283|1.877308|1.742588|13.248600|0.054001|0.048677|0.050489|0.059204|0.071000|0.068700|0.057930|0.065317|0.060692|0.500000| |1.879597|2.152200|2.289158|2.626366|2.848187|2.601123|2.274873|3.285163|0.095937|2.824219|3.000012|4.896705|5.447034|5.243892|7.259031|6.824759|10.438489|8.826345|0.173932|45.299502|17.540120|8.875391|11.006789|9.705228|4.722807|3.848875|3.047426|2.822439|3.114903|3.997565|2.666918|4.086520|4.936984|2.589579|2.553841|2.166960|1.991137|15.173715|0.052583|0.048595|0.049883|0.059466|0.074975|0.073586|0.058842|0.076657|0.068337|0.302902|0.500000| |1.549671|1.717158|1.791215|1.975614|2.098072|1.984018|1.799014|2.314312|0.066321|2.088783|2.224802|3.473885|3.650535|3.197590|4.381568|3.894527|6.729826|4.830149|0.122156|27.685162|7.785356|9.555946|10.878845|26.051419|9.350694|5.750384|4.309773|4.109680|4.961751|7.752465|3.937991|5.652921|7.337734|2.026559|2.058571|1.815612|1.666740|12.288203|0.043748|0.040516|0.041385|0.047324|0.055940|0.056354|0.047627|0.057097|0.052271|0.214204|0.214808|0.500000| |1.479519|1.616287|1.620934|1.746578|1.902588|1.897792|1.740854|2.044989|0.055756|1.907781|2.121538|3.324090|3.283556|2.751241|3.513723|2.917600|4.802077|3.788482|0.109014|25.873669|4.384602|6.741546|14.574644|9.476627|8.898344|17.806818|8.877841|5.622139|4.914129|5.636639|3.510689|5.589059|5.611386|2.010790|2.138217|1.907804|1.704670|12.103323|0.042183|0.039358|0.038876|0.042295|0.047779|0.055707|0.047552|0.050860|0.048767|0.109635|0.108575|0.142926|0.500000| |1.246957|1.341670|1.342386|1.429401|1.536985|1.537535|1.431565|1.637875|0.044817|1.564449|1.720936|2.604123|2.542613|2.048796|2.647035|2.129161|3.595445|2.552527|0.072512|17.850207|2.866542|3.714896|7.097130|5.639230|5.675605|8.955425|17.677583|8.920756|5.636474|4.983729|4.052774|7.008918|5.930658|1.674959|1.793068|1.654304|1.490142|10.388464|0.035448|0.033467|0.032997|0.035369|0.039243|0.044905|0.039379|0.042200|0.040550|0.075233|0.075147|0.098367|0.215505|0.500000| |1.119337|1.200151|1.214203|1.293410|1.371419|1.352337|1.263258|1.466564|0.040733|1.407043|1.520723|2.261956|2.229670|1.782270|2.345591|1.879547|3.239911|2.167831|0.060133|14.876793|2.494329|3.039379|5.330707|4.925877|4.957133|5.607476|8.861229|17.753834|8.985904|5.689201|6.971547|13.752656|8.602436|1.482016|1.567935|1.463820|1.337768|9.359487|0.031656|0.030012|0.029907|0.032297|0.035937|0.039020|0.034507|0.038520|0.036495|0.067338|0.067752|0.093134|0.123494|0.213017|0.500000| |1.311731|1.431418|1.484839|1.615093|1.699300|1.621874|1.491176|1.856697|0.053031|1.729716|1.837180|2.778897|2.842207|2.362549|3.203968|2.678874|4.702575|3.096445|0.081506|19.594317|4.078074|4.841749|7.059283|9.967921|8.842533|5.621391|4.986765|5.693597|9.046005|17.710772|7.107684|8.713306|14.168712|1.725472|1.774215|1.608670|1.483010|10.728895|0.036933|0.034629|0.035243|0.039587|0.045765|0.046105|0.039844|0.047843|0.043916|0.113860|0.116390|0.236811|0.123592|0.108043|0.125528|0.500000| |1.982831|2.302694|2.278707|2.594838|3.173255|3.250661|2.687089|3.794429|0.092443|4.398518|6.724828|9.360336|6.284867|3.943657|4.253576|2.778409|4.212760|3.016285|0.077653|30.035922|2.722796|2.706760|5.164757|3.261512|2.223797|2.248558|2.023859|1.843367|1.828634|1.990397|1.637260|2.729023|2.869616|8.932186|17.760882|8.584256|5.730463|37.699687|0.053475|0.054477|0.050809|0.056476|0.068509|0.106464|0.072845|0.112026|0.109238|0.065811|0.078246|0.062900|0.067251|0.055326|0.047518|0.053643|0.500000| |1.684532|1.893402|1.861605|2.051477|2.386155|2.459698|2.151386|2.693989|0.068026|3.194622|4.059791|5.046479|3.991696|2.583724|3.011364|2.015357|3.186727|2.131061|0.056132|18.983896|1.994733|2.007940|3.774554|2.521679|1.776518|1.810997|1.691375|1.570671|1.547307|1.637952|1.416889|2.403057|2.476562|5.722620|8.609529|17.751807|8.911123|37.736226|0.045179|0.047194|0.043677|0.047096|0.054647|0.077337|0.059434|0.086016|0.085742|0.049882|0.057230|0.049202|0.053134|0.046844|0.041340|0.044235|0.201296|0.500000| 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