Version2.0 2020-07-30T12:50:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc[nH+]c(c1)N[C@H](c2ccc3cccnc3c2O)c4c(cccc4Cl)Cl C15015633 RHF 6-31G(d) (6D,7F) Cc1cc[nH+]c(c1)N[C@H](c2ccc3cccnc3c2O)c4c(cccc4Cl)Cl C01[X(C22H18Cl2N3O1)] 132 C1 464 Cc1cc[nH+]c(c1)N[C@H](c1ccc2c(c1O)nccc2)c1c(Cl)cccc1Cl Cc1cc[nH+]c(c1)N[C@H](c1ccc2c(c1O)nccc2)c1c(Cl)cccc1Cl Cc1cc[nH+]c(N[C@H](c2ccc3cccnc3c2O)c4c(Cl)cccc4Cl)c1 InChIKey=LNQAUBSYKUMDRN-OAQYLSRUSA-O InChI=1S/C22H17Cl2N3O/c1-13-9-11-25-18(12-13)27-21(19-16(23)5-2-6-17(19)24)15-8-7-14-4-3-10-26-20(14)22(15)28/h2-12,21,28H,1H3,(H,25,27)/p+1/t21-/m1/s1 InChI=1/C22H17Cl2N3O/c1-13-9-11-25-18(12-13)27-21(19-16(23)5-2-6-17(19)24)15-8-7-14-4-3-10-26-20(14)22(15)28/h2-12,21,28H,1H3,(H,25,27)/p+1/t21-/m1/s1/fC22H18Cl2N3O/h25,27H/q+1 Cc1cc[nH+]c(c1)N[C@H](c2ccc3cccnc3c2O)c4c(cccc4Cl)Cl C01[X(C22H18Cl2N3O1)] 132 C01 464 Cc1cc[nH+]c(c1)N[C@H](c1ccc2c(c1O)nccc2)c1c(Cl)cccc1Cl C[C]1[CH]=CN[C]([CH]=1)[NH][C@H]([C]1[CH]=[CH][C]2[C]([C]1O)[N][CH][CH]=[CH]2)[C]1[C]([CH][CH][CH][C]1Cl)Cl CC1=C[C](NC=C1)N[C@H]([C]2C=C[C]3C=C[CH][N][C]3[C]2O)[C]4[C](Cl)[CH][CH][CH][C]4Cl InChIKey=DOKMYUOOTLIMOA-OAQYLSRUSA-N InChI=1S/C22H18Cl2N3O/c1-13-9-11-25-18(12-13)27-21(19-16(23)5-2-6-17(19)24)15-8-7-14-4-3-10-26-20(14)22(15)28/h2-12,21,25,27-28H,1H3/t21-/m1/s1 InChI=1/C22H18Cl2N3O/c1-13-9-11-25-18(12-13)27-21(19-16(23)5-2-6-17(19)24)15-8-7-14-4-3-10-26-20(14)22(15)28/h2-12,21,25,27-28H,1H3/t21-/m1/s1 2884.1416974170 -2000.5915718 1-A 11745.6320 106 358 464 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.93466 -104.93082 -20.68992 -15.79468 -15.73982 -15.66318 -11.50971 -11.44672 -11.42079 -11.41729 -11.41583 -11.41559 -11.40283 -11.38032 -11.37576 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601.2937 609.6426 629.8688 631.7354 646.4635 648.9297 657.2365 663.9383 729.4770 739.7405 756.3868 780.9065 796.6941 815.3834 828.3250 848.6870 873.8440 878.2581 892.9138 900.2432 902.3740 917.9893 940.5686 956.3874 969.5914 1033.2647 1047.1650 1048.4222 1062.9032 1096.1951 1100.0574 1102.6901 1113.3393 1130.2371 1132.5477 1136.2948 1144.6619 1170.0948 1189.5582 1194.1716 1201.8458 1205.5902 1212.6998 1245.7801 1283.9054 1293.1428 1295.9249 1313.6099 1320.3114 1351.1219 1353.0729 1362.1390 1383.9722 1404.8395 1414.2282 1455.1419 1482.3886 1507.9782 1517.0983 1518.4290 1545.7067 1557.2935 1565.1505 1596.9591 1600.5840 1612.9570 1617.2641 1619.8227 1633.4913 1638.2944 1676.7182 1699.3502 1741.6379 1759.9362 1784.0832 1793.0939 1811.8832 1818.3648 1845.7310 1852.8486 3219.6470 3281.7098 3321.1694 3353.9418 3374.6401 3380.1089 3383.2973 3393.8638 3406.9006 3412.8540 3415.5867 3415.9146 3418.5613 3440.7376 3446.5256 3836.4611 3862.1290 3977.8632 6.1237 6.7075 4.4842 6.3236 6.8551 5.7096 11.1643 1.1379 5.1762 5.6727 6.0296 5.5671 6.0993 2.9280 5.3121 5.9070 5.0544 11.4301 5.1842 5.1688 4.8471 5.2747 3.4344 6.6822 7.6972 2.7451 4.3039 5.4546 4.3275 1.3231 6.7209 4.8452 4.1506 4.1705 5.5539 5.2289 6.9948 1.1720 2.3730 3.5717 5.2162 5.4352 4.2355 1.4918 4.5630 5.7916 5.5582 3.7577 5.2785 4.8041 1.6273 2.6619 3.9218 1.3444 1.7353 4.1710 1.6277 1.4972 5.7800 3.4385 1.4203 3.7750 3.3039 1.3237 1.3797 1.3152 2.8647 1.3519 2.2812 1.3812 3.3253 1.6122 2.4037 5.5635 4.9538 2.8658 2.8939 1.8592 1.6041 1.6617 1.9164 2.0654 1.5962 1.7889 1.4217 2.0869 2.1527 2.7063 1.8035 1.5147 2.3085 1.8381 2.0975 1.6644 1.3480 2.0258 1.2462 2.9661 2.2063 1.9921 1.1876 1.0441 3.5131 2.1353 3.3137 4.4167 1.5851 5.6592 5.9072 7.4620 2.7851 5.2557 6.2785 5.3850 1.0380 1.1022 1.1035 1.0851 1.0907 1.0920 1.0922 1.0905 1.0984 1.0944 1.0923 1.0942 1.0984 1.1008 1.0934 1.0799 1.0788 1.0653 0.0008 0.0020 0.0038 0.0067 0.0098 0.0105 0.0584 0.0077 0.0405 0.0831 0.0954 0.0991 0.1233 0.0812 0.1534 0.1733 0.2029 0.5105 0.2696 0.3325 0.3347 0.4013 0.2946 0.7208 0.9076 0.3457 0.5787 0.7612 0.6711 0.2227 1.1579 0.8616 0.7665 0.7990 1.1831 1.1450 1.6350 0.2756 0.5843 0.8862 1.3275 1.4116 1.3279 0.4810 1.5381 2.0809 2.0786 1.4719 2.1338 2.0387 0.7321 1.2097 1.8423 0.6420 0.8325 2.0710 0.8484 0.8068 3.2015 2.1629 0.9176 2.4448 2.1992 0.9372 0.9837 0.9422 2.0921 1.0175 1.7240 1.0507 2.5671 1.3005 2.0041 4.6744 4.2159 2.4541 2.5075 1.7000 1.5580 1.6371 1.8963 2.0999 1.6394 1.9241 1.5335 2.2814 2.4294 3.1468 2.1252 1.8896 2.9888 2.4627 2.8443 2.2609 1.8976 2.8946 1.7987 4.4568 3.3302 3.0536 1.8301 1.6141 5.5230 3.3767 5.4889 7.5147 2.8328 10.3276 11.0781 14.1355 5.3871 10.2387 12.6022 10.8921 6.3394 6.9936 7.1715 7.1916 7.3181 7.3509 7.3659 7.4006 7.5112 7.5104 7.5077 7.5222 7.5632 7.6781 7.6524 9.3646 9.4805 9.9317 0.8205 0.2456 2.9884 1.7218 0.8179 0.3519 3.1536 0.4714 1.7407 2.1943 1.2926 0.4180 0.2288 7.6122 1.7937 2.2857 1.5979 1.7329 1.9181 0.6923 2.3199 0.2937 3.9201 4.6815 7.6683 8.8367 3.4627 4.0491 9.2639 56.4041 0.4152 2.0867 1.0173 3.1073 0.1135 8.4344 4.8968 102.9925 21.9046 0.4209 5.9516 4.0750 9.6754 124.0321 30.7334 4.4305 41.2953 48.4642 57.5649 16.8522 0.8991 7.3188 9.7760 27.2904 55.3146 3.3403 56.8029 13.9973 5.1591 14.1514 0.6095 7.2456 12.4965 0.4304 0.7714 0.4793 5.0249 0.8738 24.9114 0.2543 36.5434 7.3157 7.9170 13.0026 18.4622 4.1979 29.1273 19.7029 20.5910 17.2946 3.6624 17.9564 16.5539 18.9433 16.1130 53.5692 42.6107 220.9018 60.1776 95.1661 6.5925 107.4936 14.2145 29.7239 24.3144 107.9776 6.1820 7.5156 24.6532 57.9086 6.8113 8.4670 90.0049 12.6982 106.4526 204.6626 137.4940 29.3564 25.9986 21.2214 885.0062 61.7187 3.8177 419.6764 3.5873 4.4004 9.0987 0.1368 12.9016 2.8086 11.5291 2.3222 13.5237 0.0274 0.8878 8.4518 1.4303 0.0758 1.1638 76.1523 124.0805 208.5345 4.9576 6.4631 4.6413 6.9428 1.9611 4.0525 1.1951 0.4500 1.6551 1.6537 1.2797 1.1899 1.1729 1.5841 1.7026 1.3167 0.8365 3.9055 1.9727 0.5589 2.5825 1.9308 0.5214 4.4287 9.1552 1.6876 5.9890 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12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 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 9154.0032 15046.6890 18560.7224 0.99977 0.02035 0.00665 -0.02038 0.99978 0.00469 -0.00656 -0.00483 0.99997 1 0.00946 0.00576 0.00467 0.19715 0.11994 0.09723 21.60 32.68 54.29 61.01 70.88 80.32 135.54 154.45 165.86 226.91 235.72 250.14 266.55 312.06 318.55 321.02 375.58 396.15 427.43 475.41 492.58 517.01 549.01 615.63 643.65 665.18 687.31 700.23 738.17 769.08 778.01 790.42 805.52 820.41 865.13 877.14 906.24 908.93 930.12 933.67 945.62 955.26 1049.55 1064.32 1088.27 1123.55 1146.27 1173.15 1191.77 1221.07 1257.27 1263.62 1284.70 1295.25 1298.31 1320.78 1353.27 1376.03 1395.03 1486.64 1506.64 1508.45 1529.28 1577.18 1582.74 1586.53 1601.85 1626.16 1629.48 1634.87 1646.91 1683.51 1711.51 1718.15 1729.19 1734.58 1744.80 1792.40 1847.25 1860.54 1864.55 1889.99 1899.63 1943.96 1946.77 1959.81 1991.23 2021.25 2034.76 2093.62 2132.83 2169.64 2182.77 2184.68 2223.93 2240.60 2251.90 2297.67 2302.88 2320.69 2326.88 2330.56 2350.23 2357.14 2412.42 2444.99 2505.83 2532.16 2566.90 2579.86 2606.90 2616.22 2655.60 2665.84 4632.35 4721.65 4778.42 4825.57 4855.35 4863.22 4867.81 4883.01 4901.77 4910.34 4914.27 4914.74 4918.55 4950.45 4958.78 5519.81 5556.74 5723.26 0.385588 0.407871 0.408815 0.331188 -2000.205984 -2000.183701 -2000.182756 -2000.260384 2.603656D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE Cc1cc[nH+]c(c1)N[C@H](c2ccc3cccnc3c2O)c4c(cccc4Cl)Cl C15015633 RHF 6-31G(d) (6D,10F) C1 410.082693 |X|Y|Z| 81.604442 59.225779 39.731645 57.692635 24 6 7 21 3 |36.858105| |12.676688|36.858105| |7.540154|13.334692|36.858105| |5.083111|7.997069|14.211538|36.858105| |4.509200|6.998036|8.106052|13.961704|53.358707| |3.647439|5.120287|5.887877|9.369977|25.968928|0.500000| |5.008447|7.893714|6.829919|7.980572|19.256493|0.261307|36.858105| |7.620220|13.967452|7.890885|6.937456|11.001459|0.162012|13.458850|36.858105| |3.866285|5.221374|4.637524|5.345282|11.342556|0.214955|14.410998|7.845625|53.358707| |3.558764|4.366027|3.686928|3.912601|7.038489|0.134784|7.651878|6.342560|17.621951|36.858105| |4.008494|4.818747|3.859172|3.908258|6.698819|0.122773|7.366472|7.193596|12.713946|17.728955|0.500000| |2.845931|3.361206|3.002108|3.241526|5.630447|0.115297|5.242052|4.382449|10.605983|12.498723|0.253476|36.858105| |2.399780|2.747416|2.502429|2.689058|4.499314|0.094030|3.935145|3.410601|7.287059|7.326150|0.160782|13.410811|36.858105| |2.091328|2.354918|2.188076|2.349923|3.824432|0.080937|3.193442|2.815696|5.522819|4.957385|0.119911|7.849657|14.029344|36.858105| |2.054875|2.311771|2.170243|2.335259|3.762452|0.079878|3.080431|2.723247|5.154401|4.392738|0.112497|6.769041|7.923601|13.438856|36.858105| |1.799571|1.992605|1.896088|2.029548|3.183478|0.067735|2.532836|2.281671|4.053479|3.311277|0.087087|4.500980|5.106790|7.590811|13.412299|36.858105| |1.751035|1.929459|1.852172|1.977741|3.055958|0.064898|2.392697|2.174308|3.718510|2.950346|0.079737|3.816651|3.969706|5.117987|7.949033|14.044963|36.858105| |1.918484|2.128190|2.045060|2.186124|3.379721|0.071450|2.642500|2.397651|4.058224|3.169614|0.087633|4.059291|3.875767|4.586849|6.954207|7.966703|13.427774|36.858105| |2.202667|2.485741|2.363430|2.539361|4.013491|0.084422|3.203024|2.862822|5.012700|3.945650|0.109992|5.256530|4.613705|5.157078|7.853460|6.834839|7.982269|14.736901|53.358707| |2.307879|2.634139|2.464260|2.660977|4.335866|0.091394|3.584616|3.135986|5.985094|5.011170|0.133347|7.849545|6.857174|7.849357|13.637113|7.951469|7.033057|8.394375|19.166412|36.858105| |2.765708|3.252040|2.964066|3.210531|5.457656|0.112606|4.816053|4.082013|8.632492|7.710173|0.203327|13.932610|7.945275|6.828063|7.817462|5.135104|4.611496|5.371894|10.977703|13.389513|36.858105| |3.170428|3.802944|3.449853|3.714053|6.276355|0.125099|5.551234|4.768494|8.917113|6.912716|0.210938|8.098426|5.239151|4.611190|5.221329|3.991648|3.889994|4.806391|9.707947|8.014129|14.200780|73.516695| |3.359425|3.911089|3.288350|3.389065|5.732185|0.109948|5.728545|5.339501|10.401337|12.458836|0.250022|7.363077|6.344746|4.376555|3.651698|2.878793|2.536277|2.624820|4.213254|3.810597|4.994703|7.952501|36.858105| |3.368223|3.656555|2.995914|2.951746|4.698100|0.088684|4.503249|4.739016|7.096877|7.511519|0.204949|5.433489|4.966708|3.743840|3.202141|2.609287|2.327195|2.399534|3.780754|3.312488|4.127529|6.802220|13.635664|36.858105| |2.982867|3.123155|2.627679|2.571573|3.960397|0.075663|3.575782|3.778209|5.383634|4.975188|0.133763|4.020379|3.966390|3.172216|2.711650|2.286736|2.045793|2.075208|3.181737|2.725473|3.215034|5.329030|7.806455|13.768127|36.858105| |2.693968|2.869217|2.499695|2.495053|3.845242|0.074856|3.357090|3.397463|5.081995|4.382307|0.111250|3.654936|3.751744|3.034943|2.559298|2.180616|1.941190|1.947029|2.952105|2.525019|2.923260|4.802129|6.758216|7.979355|13.809798|36.858105| |2.680486|2.975417|2.651812|2.731784|4.334476|0.086020|3.764527|3.583481|5.937626|4.933822|0.116569|4.089870|4.249280|3.342002|2.766702|2.326875|2.053305|2.056080|3.134611|2.717675|3.175868|5.136978|7.814789|6.930994|7.974532|13.787394|36.858105| |2.950713|3.424125|3.028845|3.196029|5.348758|0.106499|4.887852|4.368433|8.506014|7.361810|0.155372|5.604590|5.553149|4.030121|3.293336|2.669197|2.338347|2.370335|3.702755|3.298387|4.045117|6.416194|13.629335|8.051811|6.922268|7.971651|13.785194|36.858105| |2.648497|3.160989|2.983120|3.337365|5.757703|0.123725|4.800278|3.886783|8.575302|5.974388|0.125491|5.261493|5.343173|4.087592|3.378904|2.760256|2.415282|2.435244|3.777602|3.352362|3.992584|6.283562|6.912570|4.748236|4.234493|4.809476|7.166436|10.883606|448.794386| |3.557263|3.667817|2.931254|2.800392|4.319379|0.080452|4.089235|4.619119|6.053331|6.202030|0.213160|4.953091|4.299002|3.470955|3.157766|2.608989|2.384481|2.510523|3.981556|3.387136|4.191861|7.266463|6.942432|10.898371|7.146511|4.807018|4.238543|4.756771|27.814470|448.794386| |17.560211|8.930342|6.792226|4.687010|5.518191|0.093227|4.308995|5.938241|4.653142|3.137320|0.094831|2.544633|2.197406|1.925637|1.877961|1.658438|1.609808|1.745034|2.692782|2.075424|2.445854|4.859293|3.071699|3.090287|2.837774|2.622476|2.603932|2.795220|20.299642|25.296337|0.500000| |17.623164|8.850191|5.540526|4.203085|5.462479|0.092332|4.725843|7.275867|5.235571|3.753754|0.121075|2.967520|2.505946|2.169551|2.116533|1.845539|1.785499|1.947727|3.046727|2.366704|2.847924|5.731944|3.625289|3.806974|3.352093|2.927398|2.833615|3.095486|21.462136|33.783965|0.300555|0.500000| |17.559502|8.935837|6.781243|4.680449|5.516135|0.093243|4.312976|5.943204|4.656176|3.166719|0.099406|2.631517|2.227343|1.975040|1.971760|1.745217|1.719174|1.899113|2.954377|2.229485|2.630069|5.446094|2.925412|2.929964|2.605791|2.360742|2.350276|2.580948|18.978752|25.499115|0.302250|0.300705|0.500000| |6.956904|8.725316|17.768635|9.082384|7.799830|0.128383|4.933671|5.622962|5.006473|3.060396|0.088994|2.572923|2.194298|1.950461|1.943386|1.723963|1.695920|1.865797|2.890724|2.185185|2.561515|5.236480|2.796477|2.608458|2.342828|2.240890|2.348497|2.614273|20.711774|20.734385|0.191912|0.139590|0.191333|0.500000| |4.092704|5.623206|8.929848|17.778898|12.559174|0.230851|5.755348|4.994924|5.960962|3.319705|0.090814|2.875855|2.447567|2.181413|2.182267|1.925812|1.889530|2.080875|3.240139|2.461667|2.881421|5.821165|2.924168|2.563735|2.277132|2.241074|2.460892|2.829819|24.462668|19.503778|0.108824|0.095937|0.108637|0.213219|0.500000| |7.026708|8.998951|5.616501|4.993145|7.801518|0.127419|8.865606|17.813586|9.615908|7.037152|0.247907|4.643540|3.613890|2.939683|2.805403|2.334545|2.205392|2.414115|3.921001|3.202258|4.194978|8.455112|6.225805|5.957450|4.501729|3.818868|3.871172|4.687835|30.838841|49.176007|0.152852|0.222459|0.152737|0.123494|0.108379|0.500000| |3.298115|4.321670|4.128387|5.006760|10.622997|0.241219|9.550201|5.763321|26.041272|9.068165|0.185469|7.520941|5.519145|4.284260|4.006851|3.145843|2.868155|3.106703|5.190991|4.589378|6.324486|10.916315|6.210201|4.360062|3.482608|3.411226|4.091263|5.755039|55.773787|29.869687|0.082920|0.089868|0.082956|0.093467|0.120553|0.143754|0.500000| |2.359834|2.677898|2.430091|2.592283|4.295096|0.089197|3.753411|3.308852|6.814612|6.766244|0.146511|8.829862|17.768729|9.074484|5.646531|4.138231|3.305908|3.191978|4.985600|4.947874|5.662910|7.521204|7.214717|5.567338|4.594940|4.506715|5.276737|6.915676|49.996321|35.037488|0.060785|0.068784|0.060177|0.059410|0.065582|0.098312|0.141127|0.500000| |1.898088|2.109842|1.973216|2.108686|3.372095|0.071436|2.767191|2.477645|4.642805|4.041519|0.099173|5.599935|9.005290|17.730817|8.818998|6.904854|4.644676|3.950762|5.666710|5.605776|4.929720|6.505809|3.830593|3.382342|2.994503|2.930301|3.209852|3.700361|30.315411|24.866427|0.049077|0.054691|0.049839|0.049356|0.054882|0.071805|0.099924|0.218454|0.500000| |1.666870|1.831546|1.746295|1.862964|2.898755|0.061680|2.294618|2.082306|3.646623|2.973443|0.077680|3.894676|4.637415|6.897767|8.802464|17.719208|8.980530|5.635601|6.713413|5.640831|4.149015|5.897902|2.687402|2.461489|2.203650|2.127389|2.266015|2.549015|21.203838|19.471026|0.043026|0.047543|0.044791|0.044351|0.049328|0.059319|0.078562|0.110090|0.205432|0.500000| |1.598761|1.745136|1.685644|1.792189|2.729739|0.057924|2.113085|1.939612|3.227694|2.530962|0.068704|3.147030|3.293376|4.119231|5.626161|8.966564|17.744589|8.819335|7.776285|5.038779|3.661859|5.714625|2.226537|2.068511|1.848389|1.764544|1.856117|2.079453|17.256868|17.014392|0.041086|0.045200|0.043781|0.043256|0.047930|0.054543|0.068963|0.078907|0.109346|0.214088|0.500000| |1.837903|2.021323|1.959832|2.084200|3.161253|0.066600|2.432737|2.235303|3.634131|2.780969|0.077955|3.388829|3.199807|3.643786|4.993499|5.665600|8.803191|17.709943|12.819132|5.884503|4.344860|7.450067|2.333105|2.158870|1.886624|1.772173|1.859626|2.118978|17.454017|18.295766|0.046516|0.051571|0.051077|0.050154|0.055558|0.062127|0.076781|0.075441|0.089870|0.123929|0.213307|0.500000| |2.884924|3.368411|3.134888|3.356277|5.422481|0.109701|4.493289|3.994758|6.807722|5.146428|0.155232|6.093337|4.465226|4.228150|5.109113|4.118618|4.245978|5.663812|12.240476|8.143106|10.189381|35.433389|3.668635|3.248769|2.630891|2.389473|2.531983|3.068351|24.469634|28.305873|0.069621|0.080957|0.079230|0.076105|0.084311|0.109877|0.135454|0.101382|0.095142|0.093438|0.097060|0.139852|0.500000| 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