Version2.0 2020-07-31T16:19:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1n2c(nnc2SCC(=O)C3=[NH+]C=CC3)c4ccc(cc4)Cl C39502269 RHF 6-31G(d) (6D,7F) Cc1ccccc1n2c(nnc2SCC(=O)C3=[NH+]C=CC3)c4ccc(cc4)Cl C01[X(C21H18Cl1N4O1S1)] 132 C1 464 Clc1ccc(cc1)c1nnc(n1c1ccccc1C)SCC(=O)C1=[NH+]C=CC1 Clc1ccc(cc1)c1nnc(n1c1ccccc1C)SCC(=O)C1=[NH+]C=CC1 Cc1ccccc1n2c(SCC(=O)C3=[NH+]C=CC3)nnc2c4ccc(Cl)cc4 InChIKey=VMNLKDFVYGEHKS-UHFFFAOYSA-O InChI=1S/C21H17ClN4OS/c1-14-5-2-3-7-18(14)26-20(15-8-10-16(22)11-9-15)24-25-21(26)28-13-19(27)17-6-4-12-23-17/h2-5,7-12H,6,13H2,1H3/p+1 InChI=1/C21H17ClN4OS/c1-14-5-2-3-7-18(14)26-20(15-8-10-16(22)11-9-15)24-25-21(26)28-13-19(27)17-6-4-12-23-17/h2-5,7-12H,6,13H2,1H3/p+1/fC21H18ClN4OS/h23H/q+1 Cc1ccccc1n2c(nnc2SCC(=O)C3=[NH+]C=CC3)c4ccc(cc4)Cl C01[X(C21H18Cl1N4O1S1)] 132 C01 464 Clc1ccc(cc1)c1nnc(n1c1ccccc1C)SCC(=O)C1=[NH+]C=CC1 Cl[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N][C]([N@]1[C]1[CH][CH][CH][CH][C]1C)SCC(=O)[C]1[NH]C=CC1 C[C]1[CH][CH][CH][CH][C]1N2[C]([N][N][C]2[C]3[CH][CH][C](Cl)[CH][CH]3)SCC(=O)[C]4CC=CN4 InChIKey=YAWDLFMZTNHBLL-UHFFFAOYSA-N InChI=1S/C21H18ClN4OS/c1-14-5-2-3-7-18(14)26-20(15-8-10-16(22)11-9-15)24-25-21(26)28-13-19(27)17-6-4-12-23-17/h2-5,7-12,23H,6,13H2,1H3 InChI=1/C21H18ClN4OS/c1-14-5-2-3-7-18(14)26-20(15-8-10-16(22)11-9-15)24-25-21(26)28-13-19(27)17-6-4-12-23-17/h2-5,7-12,23H,6,13H2,1H3 2697.9083624241 -1955.1012395 1-A 17515.3807 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| -104.88355 -92.08595 -20.76043 -15.87248 -15.72861 -15.67027 -15.65961 -11.54076 -11.53372 -11.46521 -11.43828 -11.43380 -11.42602 -11.41959 -11.39501 -11.36930 -11.36917 -11.33745 -11.33101 -11.32901 -11.32069 -11.32057 -11.31757 -11.31662 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596.2366 607.2967 613.7146 676.9655 697.8466 739.1230 775.2064 779.4353 788.2064 806.1311 810.6385 820.2786 834.8239 863.3213 872.3113 893.7301 916.0040 922.6794 946.2741 953.5926 954.8199 991.9570 994.1751 1020.6050 1039.3639 1071.0037 1072.0139 1076.7209 1086.0956 1087.1646 1093.7080 1094.8764 1106.9872 1110.5477 1115.1028 1134.9399 1149.9914 1172.8664 1179.1274 1200.5159 1213.3253 1221.2291 1239.0757 1243.3585 1251.5624 1256.1058 1284.6204 1305.9878 1310.4338 1312.3676 1315.6422 1336.2998 1406.9905 1430.7372 1437.2453 1450.9076 1468.7305 1473.3293 1483.6495 1519.4780 1541.4474 1567.0511 1572.8159 1584.9478 1590.6238 1615.5046 1632.8050 1640.6849 1667.0815 1673.7426 1682.5859 1733.2557 1764.3230 1771.9623 1778.1709 1808.2140 1811.8486 1854.4164 2047.6509 3218.6583 3221.4993 3235.1959 3260.1361 3276.9344 3282.0909 3301.6456 3370.7528 3376.7901 3388.1296 3399.4886 3401.0335 3401.2903 3414.8695 3418.7226 3455.0129 3485.1033 3784.1901 6.7303 5.3794 6.8988 4.4967 4.9348 4.1758 4.7440 5.2144 6.8082 4.0751 6.4681 1.1103 6.4732 6.9884 4.3701 3.5515 4.9303 7.3390 5.2829 11.8531 5.3516 5.8946 6.0912 4.6252 1.6412 7.2969 6.4723 3.0375 4.8394 3.5968 6.5076 6.5167 4.8080 2.6070 4.5568 4.8987 5.6586 2.1573 5.3801 6.5347 6.1514 11.7725 7.6749 4.3415 3.6694 1.3266 3.6255 6.1006 4.5335 1.5816 5.8121 6.3127 1.5560 1.2922 3.9255 1.6149 1.3017 1.4107 1.7190 1.9856 1.6434 5.9584 3.2752 2.5539 1.5050 1.6225 1.4128 6.5499 1.3623 3.5802 1.3425 2.3301 1.6542 5.3225 2.1519 3.0827 2.6620 1.8049 1.1910 1.1503 3.2246 3.6634 1.1348 1.1874 2.0226 2.3446 1.5774 4.0081 1.6618 1.3813 1.3958 2.0703 4.0168 1.9102 1.1053 3.5339 2.4601 1.4312 2.0675 1.1066 1.8498 1.0477 1.2794 2.4261 2.6748 10.0372 7.6554 6.4410 7.1682 5.7646 5.6691 5.6274 5.0096 12.7120 1.0375 1.0629 1.0593 1.1000 1.1026 1.1052 1.1026 1.0884 1.0918 1.0949 1.0906 1.0943 1.0955 1.0964 1.0956 1.0944 1.1099 1.0838 0.0011 0.0024 0.0035 0.0035 0.0047 0.0052 0.0087 0.0135 0.0246 0.0165 0.0456 0.0094 0.0707 0.1117 0.0770 0.0749 0.1176 0.2316 0.2264 0.5652 0.2913 0.3812 0.4226 0.3523 0.1306 0.7419 0.7641 0.3737 0.6941 0.5465 1.0124 1.0654 0.8496 0.4737 0.8931 1.0260 1.2296 0.4787 1.4527 1.8750 1.9800 4.1682 2.7472 1.5892 1.4049 0.5136 1.4373 2.5050 1.9908 0.7091 2.7352 3.1208 0.7805 0.6817 2.1032 0.8674 0.7546 0.8215 1.0550 1.2638 1.1107 4.0344 2.2371 1.7750 1.0480 1.1435 0.9979 4.7290 0.9899 2.6230 1.0189 1.8155 1.3407 4.3600 1.8273 2.6738 2.3391 1.6327 1.0848 1.0616 2.9977 3.5619 1.1403 1.2013 2.0524 2.3910 1.6596 4.6749 2.0043 1.6811 1.7312 2.6313 5.1372 2.4774 1.5035 4.9473 3.5594 2.0860 3.0601 1.6497 2.8443 1.6458 2.0292 3.9726 4.4149 16.7425 13.5501 11.8130 13.2609 10.7391 10.9210 10.8843 10.1501 31.4033 6.3329 6.4991 6.5324 6.8886 6.9757 7.0142 7.0819 7.2862 7.3353 7.4053 7.4261 7.4580 7.4671 7.5332 7.5447 7.6968 7.9429 9.1444 2.7901 3.2497 2.7650 2.2499 1.0018 0.0477 0.0950 3.1817 5.3856 2.1436 6.8860 0.5399 0.8153 2.5623 2.0546 2.1606 1.0121 6.2570 1.4604 0.4686 7.5187 2.4532 1.1839 1.1613 4.6041 2.4729 4.4055 0.3412 1.3953 1.9726 8.9144 9.2914 3.7006 7.5384 10.9153 27.5873 4.8560 5.9736 7.5183 3.2458 6.0819 1.5538 68.0314 3.6071 5.1360 78.8587 33.4117 21.3600 0.7662 25.3754 5.7288 2.1629 37.3686 9.0760 6.5958 33.1484 0.4709 53.7022 0.0159 28.9451 3.4620 24.4186 4.3275 9.0960 1.4844 1.8147 0.0554 12.7540 0.8196 27.3809 0.0291 1.7784 3.2590 3.8416 3.1198 79.9363 11.5334 0.5127 12.2031 0.2187 6.2833 5.4866 3.4766 9.3562 178.8047 1.4003 3.4711 10.5606 2.4174 4.2599 2.5528 10.1183 57.8216 57.2742 37.6050 48.9393 36.9359 17.1302 3.0982 33.4910 14.4899 6.4848 14.6283 131.0865 61.7502 135.4873 22.8847 6.8792 12.9219 0.6359 0.5483 66.6030 83.9649 107.1779 17.5692 22.8624 26.5547 9.2743 16.9792 0.1983 18.7674 2.1779 3.5736 16.2137 2.9399 6.0795 6.8722 2.0357 2.8795 13.0197 6.5517 151.0775 0.2622 2.7483 2.2837 4.5600 6.3250 1.7768 4.7036 1.0053 0.4492 0.7516 0.7761 0.3180 0.3274 2.6780 3.2047 1.4048 2.1516 0.9169 1.3092 2.1385 2.5575 1.0851 7.2429 1.7942 0.4603 2.8306 2.8485 0.7858 1.9501 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15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 5877.6635 27705.8919 32091.8976 0.99992 0.01272 0.00124 -0.01272 0.99992 -0.00278 -0.00128 0.00276 1.00000 1 0.01474 0.00313 0.00270 0.30705 0.06514 0.05624 23.43 39.41 42.15 52.61 57.81 66.03 80.27 95.23 112.68 119.15 157.35 172.04 195.86 237.03 248.77 272.16 289.44 332.95 388.03 409.30 437.33 476.64 493.70 517.29 528.68 597.69 644.02 657.47 709.89 730.64 739.31 757.92 787.94 798.97 829.81 857.85 873.76 883.00 974.00 1004.05 1063.43 1115.35 1121.43 1134.05 1159.84 1166.33 1180.20 1201.13 1242.13 1255.06 1285.88 1317.93 1327.53 1361.48 1372.01 1373.77 1427.20 1430.40 1468.42 1495.41 1540.94 1542.39 1549.16 1562.65 1564.19 1573.60 1575.28 1592.71 1597.83 1604.38 1632.93 1654.58 1687.49 1696.50 1727.27 1745.70 1757.08 1782.75 1788.92 1800.72 1807.26 1848.28 1879.03 1885.42 1888.20 1892.92 1922.64 2024.35 2058.51 2067.88 2087.53 2113.18 2119.79 2134.64 2186.19 2217.80 2254.64 2262.93 2280.39 2288.55 2324.35 2349.24 2360.58 2398.56 2408.14 2420.87 2493.77 2538.47 2549.46 2558.39 2601.62 2606.85 2668.09 2946.11 4630.93 4635.02 4654.73 4690.61 4714.78 4722.20 4750.33 4849.76 4858.45 4874.76 4891.11 4893.33 4893.70 4913.24 4918.78 4970.99 5014.29 5444.61 0.379913 0.403596 0.404540 0.321521 -1954.721327 -1954.697644 -1954.696700 -1954.779719 2.784471D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE Cc1ccccc1n2c(nnc2SCC(=O)C3=[NH+]C=CC3)c4ccc(cc4)Cl C39502269 RHF 6-31G(d) (6D,10F) C1 409.088986 |X|Y|Z| 53.596435 24.008213 118.599896 53.439209 25 6 7 16 20 4 1 |36.858105| |12.612928|36.858105| |7.552500|13.701779|36.858105| |5.006604|7.865253|13.757553|36.858105| |4.407803|6.775543|7.930243|13.757008|36.858105| |4.984492|7.842817|6.905724|7.980069|13.776511|36.858105| |7.495247|13.672382|8.020871|6.924057|7.944282|13.739154|36.858105| |6.534666|7.772652|5.147753|4.549781|5.153965|7.866441|13.264109|53.358707| |5.573367|5.705608|4.119206|3.662732|4.016018|5.462379|7.451526|18.832663|36.858105| |4.479673|4.351489|3.330368|3.015728|3.287376|4.265143|5.318114|11.899980|14.818964|53.358707| |4.341743|4.312744|3.325194|3.040888|3.347861|4.371038|5.355124|11.895957|8.876860|19.045189|53.358707| |5.191629|5.587226|4.110999|3.741004|4.205333|5.856794|7.658223|19.122365|8.892470|12.197259|20.254543|36.858105| |4.345265|4.831910|3.922537|3.712306|4.160173|5.318670|5.976608|9.414026|4.936000|6.741521|9.568907|10.800122|388.023441| |3.355396|3.437614|2.895932|2.748321|3.004047|3.627226|3.978244|6.553616|4.097898|6.313436|9.442387|7.260267|74.847343|36.858105| |2.808657|2.888089|2.551342|2.467060|2.662826|3.055453|3.213681|4.890474|3.117113|4.624313|6.106675|4.733566|49.361600|12.697572|36.858105| |2.727937|2.859010|2.595134|2.545493|2.734662|3.051996|3.133077|4.530910|2.835783|4.051401|5.121985|4.162581|45.453663|7.910211|16.124145|73.516695| |2.366054|2.382673|2.132668|2.064235|2.205292|2.486165|2.604177|3.967834|2.662853|4.029810|5.078976|3.666003|32.449364|7.387102|12.490102|14.734422|36.858105| |2.273267|2.254646|2.002083|1.925817|2.054263|2.330419|2.465481|3.842565|2.671946|4.167314|5.193998|3.531829|28.453386|6.408939|7.616270|9.701691|14.894766|53.358707| |2.419502|2.381545|2.082053|1.988303|2.127841|2.451310|2.629282|4.218670|2.987041|4.814875|6.126180|3.955628|30.095126|7.046175|6.857508|8.650588|9.399112|25.814744|0.500000| |1.952667|1.930596|1.743978|1.686425|1.784843|1.986554|2.079745|3.172844|2.240069|3.439892|4.077598|2.793214|21.958928|4.333318|5.103604|7.470648|8.461529|18.089448|0.245650|36.858105| |1.856557|1.850812|1.695692|1.651448|1.741967|1.911581|1.978671|2.950121|2.050567|3.074723|3.615309|2.561483|20.848716|3.922321|4.995058|7.883863|8.200630|11.634003|0.166402|14.426168|36.858105| |2.044752|2.062836|1.891579|1.848219|1.956290|2.148087|2.214000|3.270328|2.211411|3.272988|3.935887|2.881665|24.992465|4.775362|7.117174|11.682240|12.783291|11.496362|0.163786|8.281626|12.702934|36.858105| |5.110346|5.147549|3.963138|3.533303|3.759716|4.739309|5.964165|10.171282|12.896275|10.639559|7.255928|5.309912|25.816834|3.110015|2.511841|4.150925|2.208243|3.027454|0.068044|1.920501|1.773259|1.887983|36.858105| |4.390202|4.044431|3.267265|2.897145|2.981887|3.540749|4.291027|7.012671|7.744540|8.871898|6.148309|4.202814|21.674848|2.762836|2.272843|3.737888|2.051416|2.857943|0.064438|1.838912|1.688174|1.769225|13.678829|36.858105| |3.661233|3.427672|2.935342|2.647490|2.684096|3.047376|3.513332|5.288679|5.091946|6.061519|4.640973|3.254234|17.944293|2.304739|1.953821|3.255074|1.786096|2.483753|0.055316|1.626437|1.505281|1.568226|7.902952|13.791741|36.858105| |3.457996|3.419379|3.039980|2.807565|2.850007|3.160638|3.506422|4.973321|4.486878|5.141980|4.119372|3.001036|17.015672|2.141963|1.840029|3.105634|1.673788|2.302895|0.050755|1.514381|1.415313|1.482378|6.877858|7.981147|13.760126|36.858105| |3.763263|3.994109|3.563434|3.364183|3.494237|3.911299|4.238531|5.769121|5.038047|5.407861|4.393204|3.322944|18.753506|2.286061|1.955599|3.323090|1.752223|2.384290|0.052358|1.556371|1.461920|1.547349|7.908920|6.875418|7.914732|13.781042|36.858105| |4.569596|5.079364|4.207876|3.922614|4.236113|5.159856|5.870503|8.267592|7.563434|7.135054|5.608220|4.355555|23.150815|2.731821|2.276272|3.842595|2.001210|2.710363|0.059918|1.740070|1.628195|1.739887|13.706149|7.941171|6.867867|7.974185|13.765289|36.858105| |2.737007|2.702324|2.519396|2.372845|2.374099|2.528121|2.709645|3.743886|3.184481|3.844677|3.233886|2.357254|13.996879|1.792134|1.575780|2.681154|1.452868|1.999811|0.043677|1.335015|1.255453|1.306235|4.227399|4.780243|7.048943|10.969919|7.053530|4.777909|448.794386| |17.566155|8.823710|5.780644|4.249136|3.944538|4.599115|6.773432|9.316517|5.723153|6.709361|6.884656|6.070415|36.054287|3.934154|3.213670|5.462251|2.673314|3.492290|0.076334|2.170854|2.051036|2.271107|4.773930|4.200169|3.411449|3.126147|3.329590|4.051609|20.043238|0.500000| |17.564595|8.839130|5.995067|4.333916|3.947514|4.509207|6.500432|8.520887|6.162008|6.541141|5.858130|4.822236|27.001883|3.085608|2.571316|4.376888|2.215180|2.950309|0.064694|1.875559|1.767705|1.917483|6.255871|5.550066|4.541313|4.170768|4.427305|5.346692|25.518555|0.302149|0.500000| |17.603669|8.890210|7.293232|4.771098|3.967958|4.170614|5.571908|6.532771|4.241874|4.888562|4.802244|4.087595|26.275932|2.949704|2.561256|4.495139|2.187068|2.848590|0.061136|1.823479|1.750557|1.924805|4.064103|3.675555|3.229345|3.098015|3.308946|3.794194|20.526459|0.301991|0.302183|0.500000| |7.034971|8.942768|17.724350|8.946203|5.651122|4.969581|5.682374|5.668293|3.526097|4.004579|3.980736|3.483406|23.968456|2.602449|2.335833|4.237951|1.983834|2.542387|0.053715|1.644243|1.604730|1.780290|3.476837|3.004482|2.762711|2.851534|3.235962|3.642556|19.493227|0.149056|0.157584|0.225036|0.500000| |4.093580|5.622543|8.936658|17.726306|8.918231|5.663088|4.979229|4.927920|3.044053|3.509663|3.536657|3.099860|22.332960|2.419225|2.224191|4.118474|1.888939|2.397968|0.050157|1.561415|1.539962|1.717606|2.992626|2.534764|2.370988|2.533374|2.983229|3.327378|17.735194|0.098414|0.100818|0.113778|0.216521|0.500000| |3.530409|4.902618|5.638249|8.893598|17.735780|8.924151|5.648719|5.692416|3.421382|3.942963|4.027696|3.595462|25.979845|2.750136|2.496183|4.598644|2.093175|2.650595|0.055640|1.708327|1.677801|1.880853|3.247004|2.639116|2.419396|2.590528|3.150038|3.682990|17.754181|0.089935|0.089977|0.090383|0.124193|0.214185|0.500000| |4.077808|5.615030|4.969360|5.655056|8.896714|17.719323|8.940896|9.926305|5.382812|5.965983|6.189909|5.926908|38.035695|3.775157|3.161082|5.551372|2.580878|3.306121|0.071217|2.063845|1.977766|2.217898|4.567502|3.429017|2.947743|3.046501|3.749795|4.927082|19.656661|0.108942|0.106176|0.096053|0.107811|0.124132|0.214200|0.500000| |3.067141|3.178939|2.692445|2.596593|2.893390|3.531937|3.775081|6.393075|4.187693|6.712607|10.097907|6.938344|56.486499|17.569893|8.959597|10.922179|6.758003|8.917973|0.215263|4.434646|3.874165|4.481554|3.173587|2.816828|2.346479|2.179551|2.326943|2.784242|14.611862|0.097105|0.080496|0.074621|0.066971|0.063672|0.074593|0.106039|0.500000| |3.493696|3.396455|2.822750|2.609371|2.778287|3.320423|3.789086|6.370547|4.170902|6.672728|10.002594|6.895597|56.415693|17.566133|8.963700|10.949430|6.736559|8.850075|0.212375|4.414645|3.865622|4.478465|3.168566|2.889950|2.389844|2.179982|2.286378|2.713597|14.621058|0.117446|0.090075|0.085351|0.071557|0.063997|0.070031|0.093625|0.303662|0.500000| |1.853551|1.820114|1.643458|1.586051|1.674876|1.863001|1.955530|2.997174|2.158358|3.341336|3.874028|2.601796|19.669747|3.749838|4.107487|6.128522|5.902097|11.972348|0.211153|17.822196|8.689599|5.669815|1.870189|1.812797|1.610315|1.492523|1.521698|1.689745|10.607267|0.056955|0.049991|0.048111|0.043170|0.040860|0.044556|0.053783|0.109007|0.108468|0.500000| |1.687489|1.681607|1.555790|1.520281|1.596147|1.732918|1.784063|2.630610|1.839036|2.732388|3.147749|2.239717|17.985818|3.218964|3.953143|6.536731|5.664394|7.927048|0.126398|8.919524|17.795470|8.339040|1.613108|1.544291|1.390070|1.311851|1.351192|1.491942|9.421187|0.051337|0.044775|0.044532|0.041133|0.039661|0.042930|0.049680|0.088573|0.088431|0.197333|0.500000| |2.057940|2.061319|1.903500|1.849709|1.932335|2.098010|2.174853|3.165711|2.127309|3.109716|3.706294|2.756285|24.162039|4.381496|6.414592|11.586631|8.948669|8.645745|0.134977|6.221891|8.738295|17.514029|1.827554|1.716947|1.527202|1.445275|1.506648|1.688345|10.255677|0.063656|0.053201|0.054383|0.050168|0.047966|0.051444|0.059327|0.109380|0.117285|0.129694|0.194372|0.500000| |1.960013|2.010928|1.863764|1.847269|1.972088|2.150243|2.173414|3.168553|2.128595|3.110823|3.707403|2.758447|24.187501|4.378496|6.416849|11.608975|8.950192|8.647108|0.135004|6.222655|8.738625|17.513847|1.827827|1.700222|1.514915|1.444683|1.517861|1.704748|10.249480|0.059740|0.051010|0.051295|0.048554|0.047889|0.053240|0.062186|0.117061|0.109257|0.129711|0.194366|0.303696|0.500000| |4.221076|3.727170|3.002291|2.648979|2.714882|3.216144|3.917441|6.638178|7.217502|9.769475|6.633941|4.272778|21.950672|2.900064|2.366658|3.840832|2.158017|3.046269|0.069449|1.955462|1.776873|1.848542|8.919674|17.753505|8.945984|5.668357|4.956115|5.652306|31.650110|0.118252|0.144866|0.098913|0.077568|0.064779|0.067077|0.087094|0.082080|0.086420|0.053856|0.045019|0.049791|0.048878|0.500000| 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