Version2.0 2020-07-29T17:56:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c2c(=O)[nH]c(nc2s1)SCC(=O)N3CCC(CC3)C)c4ccccc4 C05237583 RHF 6-31G(d) (6D,7F) Cc1c(c2c(=O)[nH]c(nc2s1)SCC(=O)N3CCC(CC3)C)c4ccccc4 C01[X(C21H23N3O2S2)] 147 C1 474 CC1CCN(CC1)C(=O)CSc1nc2sc(c(c2c(=O)[nH]1)c1ccccc1)C CC1CCN(CC1)C(=O)CSc1nc2sc(c(c2c(=O)[nH]1)c1ccccc1)C CC1CCN(CC1)C(=O)CSC2=Nc3sc(C)c(c4ccccc4)c3C(=O)N2 InChIKey=AJADJZCEQXAQJB-UHFFFAOYSA-N InChI=1S/C21H23N3O2S2/c1-13-8-10-24(11-9-13)16(25)12-27-21-22-19(26)18-17(14(2)28-20(18)23-21)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23,26) InChI=1/C21H23N3O2S2/c1-13-8-10-24(11-9-13)16(25)12-27-21-22-19(26)18-17(14(2)28-20(18)23-21)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23,26)/f/h22H Cc1c(c2c(=O)[nH]c(nc2s1)SCC(=O)N3CCC(CC3)C)c4ccccc4 C01[X(C21H23N3O2S2)] 147 C01 474 CC1CCN(CC1)C(=O)CSc1nc2sc(c(c2c(=O)[nH]1)c1ccccc1)C C[C@@H]1CC[N]([C](=O)CS[C]2[N][C]3[C]([C](=C(S3)C)[C]3[CH][CH][CH][CH][CH]3)C(=O)N2)CC1 CC1CCN(CC1)C(=O)CS[C]2[N][C]3SC(=C([C]4[CH][CH][CH][CH][CH]4)[C]3C(=O)N2)C InChIKey=AJADJZCEQXAQJB-UHFFFAOYSA-N InChI=1S/C21H23N3O2S2/c1-13-8-10-24(11-9-13)16(25)12-27-21-22-19(26)18-17(14(2)28-20(18)23-21)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23,26) InChI=1/C21H23N3O2S2/c1-13-8-10-24(11-9-13)16(25)12-27-21-22-19(26)18-17(14(2)28-20(18)23-21)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23,26)/f/h22H 2771.4809915774 -1916.7753234 1-A 20668.6343 109 365 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97511 -91.97377 -20.53492 -20.53334 -15.63263 -15.59814 -15.57717 -11.37762 -11.36859 -11.36563 -11.31859 -11.28366 -11.27973 -11.27043 -11.26213 -11.25160 -11.24383 -11.23979 -11.23859 -11.23596 -11.23329 -11.22923 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1.6501 1.7366 1.7394 1.6641 1.6853 1.7471 1.8473 3.7924 8.0291 11.4958 13.0442 11.0998 10.6942 24.5418 21.7864 6.3933 6.4231 6.4505 6.2843 6.3803 6.3874 6.3039 6.8191 6.8385 6.8893 6.9052 6.9180 6.7261 7.1261 7.1278 7.2696 7.1997 7.2628 7.2615 7.3284 7.3863 7.4399 9.3560 0.1181 0.1502 0.7880 0.1013 1.9113 0.1379 0.6046 1.0104 1.9446 0.3114 0.2672 3.8167 0.5335 2.2360 4.8313 1.9103 6.3969 1.2186 1.8015 0.9426 0.3478 2.4769 3.7694 3.5297 0.3348 14.4778 4.0581 4.4042 1.7852 1.4610 0.2268 1.0847 1.4966 1.4184 0.2012 6.6009 10.0892 10.5156 17.9129 2.1993 2.0508 11.7370 26.4053 50.2431 19.0128 9.3101 11.2304 25.6889 17.5775 23.1912 10.9540 5.7069 29.9275 28.8226 0.8173 13.6148 22.8270 0.2021 0.7938 60.4338 4.5493 12.1398 2.6644 5.5071 7.4814 17.1704 0.6454 0.0904 2.5288 2.3373 0.1861 2.9853 4.5739 4.6271 0.8254 1.6253 21.9902 2.5989 15.1103 4.2766 87.9693 19.3682 102.6370 0.8800 0.2443 2.6788 0.5647 111.9873 97.6752 149.1828 3.6667 53.4117 84.8233 6.0982 3.6803 1.4043 24.2761 6.9452 5.3680 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 4328.9107 33146.5387 36387.5368 0.99998 0.00585 0.00248 -0.00585 0.99998 0.00198 -0.00247 -0.00200 0.99999 1 0.02001 0.00261 0.00238 0.41690 0.05445 0.04960 16.24 31.32 37.23 45.26 53.01 69.03 97.68 110.97 149.22 172.17 186.77 208.39 220.39 239.20 250.27 272.37 306.83 319.05 351.61 368.54 395.92 435.17 451.65 498.77 512.88 529.45 535.29 572.82 587.91 622.81 653.21 685.09 706.08 714.65 727.49 819.51 835.21 861.66 903.81 913.26 930.55 969.38 976.72 992.47 1002.53 1025.10 1093.23 1115.08 1126.10 1170.94 1175.49 1231.72 1250.40 1264.88 1274.38 1298.22 1335.32 1375.00 1404.29 1440.11 1477.77 1488.39 1504.27 1511.07 1530.53 1541.05 1567.91 1579.71 1583.03 1583.92 1615.22 1626.55 1630.45 1641.74 1677.76 1700.58 1711.11 1746.86 1790.20 1803.95 1824.16 1830.63 1861.06 1867.61 1874.09 1885.80 1912.95 1932.06 1941.07 1956.24 2029.06 2042.84 2081.06 2087.46 2115.14 2116.85 2121.79 2186.07 2187.45 2205.46 2235.46 2242.68 2255.30 2257.63 2309.13 2314.20 2334.97 2337.69 2342.21 2346.33 2350.09 2356.04 2364.80 2365.70 2375.32 2394.29 2401.04 2431.53 2528.30 2549.83 2563.69 2610.53 2758.87 2844.05 4551.96 4579.86 4589.14 4596.66 4599.16 4610.66 4614.40 4659.22 4664.94 4685.69 4690.73 4694.35 4720.48 4773.29 4793.88 4802.91 4825.48 4834.89 4838.67 4853.30 4865.77 4877.67 5518.66 0.442407 0.467148 0.468092 0.383517 -1916.332916 -1916.308176 -1916.307232 -1916.391806 2.836626D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-2020 DUDE Cc1c(c2c(=O)[nH]c(nc2s1)SCC(=O)N3CCC(CC3)C)c4ccccc4 C05237583 RHF 6-31G(d) (6D,10F) C1 413.123171 |X|Y|Z| 46.839005 134.176474 21.711478 51.482284 24 6 7 16 19 3 2 |36.858105| |12.676218|36.858105| |7.392646|14.129810|36.858105| |5.025235|8.211537|13.101174|36.858105| |3.696375|5.107768|7.247494|13.107069|36.858105| |3.340058|4.312819|6.079722|7.962129|15.938270|73.516695| |3.107522|4.108506|5.048284|8.072650|13.615406|15.100060|53.358707| |2.701927|3.419685|4.132381|5.843880|9.390880|14.084000|25.955225|0.500000| |3.096110|4.083015|4.575182|6.970985|7.776691|9.656935|19.110262|0.258322|36.858105| |3.630936|4.977390|5.183684|7.788400|6.639826|8.347212|11.184525|0.165041|14.901225|53.358707| |4.825682|7.654015|8.099528|13.975136|7.912745|9.540405|9.978049|0.147092|8.545108|18.989036|36.858105| |6.801217|10.874905|7.377362|7.438189|4.841229|6.836999|6.000806|0.099470|4.958380|9.615841|11.044885|388.023441| |2.425000|2.982884|3.214937|4.243738|4.776965|6.983669|9.866114|0.197141|10.809998|9.684872|4.874544|25.212064|388.023441| |2.400965|2.890272|2.931582|3.663855|3.686081|5.450821|6.491989|0.121974|7.002739|9.168491|4.550019|26.106652|74.692482|36.858105| |2.017724|2.348488|2.378456|2.849545|2.919181|4.519497|4.938252|0.098136|4.655234|5.965186|3.337281|20.289561|50.020875|12.506237|36.858105| |1.864269|2.159021|2.226000|2.660089|2.817901|4.458072|4.805079|0.099603|4.284717|5.188736|2.998281|18.020407|48.856178|8.056537|15.836871|73.516695| |1.910810|2.178070|2.158283|2.508331|2.500036|3.914252|4.039138|0.079486|3.683883|5.019261|2.940707|18.896757|34.001655|7.768069|14.090980|15.061565|53.358707| |1.667130|1.866966|1.856599|2.116339|2.131571|3.414057|3.377521|0.067834|2.934233|3.934455|2.406107|15.704714|26.442280|4.999622|7.847785|12.360940|17.767776|36.858105| |1.581741|1.748154|1.723750|1.933693|1.927635|3.108767|2.990959|0.059838|2.555840|3.487325|2.186310|14.615129|21.888223|3.979191|5.353657|8.595721|10.556444|12.479721|36.858105| |1.641556|1.797955|1.742154|1.930660|1.882327|3.020663|2.871411|0.056521|2.464956|3.479302|2.209316|15.233913|20.090876|3.736702|4.532472|6.884974|8.917657|7.517777|12.430314|36.858105| |1.887906|2.090664|2.003501|2.239317|2.145129|3.383568|3.285927|0.063473|2.904030|4.228491|2.635353|18.303573|23.230095|4.658552|5.273746|7.367835|10.559724|6.548300|7.612623|12.429555|36.858105| |2.028264|2.291516|2.211786|2.527163|2.430638|3.780502|3.811312|0.073173|3.486128|5.075782|3.031713|20.446411|28.872482|6.559406|7.614731|9.400427|17.806957|7.775207|6.547704|7.513078|12.465639|36.858105| |1.532292|1.655632|1.599278|1.746586|1.698460|2.751692|2.549093|0.050290|2.144099|3.030796|1.972533|13.808595|17.003342|2.995259|3.442279|5.463528|6.005582|4.891526|7.510628|12.468038|7.520250|4.892060|36.858105| |6.089539|7.601919|12.758583|7.299804|5.904464|10.692651|5.651479|0.101119|3.598620|5.159037|5.052246|33.599327|19.301320|2.439836|2.049619|3.477237|2.544421|1.641439|1.532709|1.539513|1.737605|1.894778|1.426904|36.858105| |5.533629|5.941062|7.616161|5.254147|4.556546|8.467871|4.697836|0.086554|3.055164|4.353603|4.047201|28.252786|17.070839|2.186569|1.869033|3.183716|2.341332|1.525961|1.423246|1.432275|1.602050|1.747530|1.328750|13.712639|36.858105| |4.199677|4.226635|5.040568|3.926833|3.676958|7.166073|3.956442|0.075369|2.570081|3.580226|3.164826|22.032973|14.929914|1.910153|1.665998|2.867182|2.096812|1.384242|1.298009|1.301707|1.439550|1.555891|1.216111|7.898084|13.739660|36.858105| |3.646680|3.706843|4.450054|3.622613|3.526148|7.103686|3.818573|0.073884|2.453837|3.365563|2.922962|19.974166|14.430372|1.830699|1.607999|2.785552|2.020612|1.340049|1.263584|1.261612|1.389534|1.489728|1.185344|6.832945|7.939231|13.769103|36.858105| |3.791761|4.023090|5.039801|4.126480|4.052981|8.283586|4.281104|0.082362|2.709559|3.697432|3.240457|21.607747|15.700930|1.971088|1.718159|2.975063|2.146068|1.415754|1.337852|1.332537|1.474583|1.577153|1.252962|7.907817|6.891564|7.953479|13.736874|36.858105| |4.681849|5.403680|7.594963|5.754900|5.333612|10.504852|5.267590|0.097607|3.295599|4.565921|4.204495|27.343872|18.243765|2.278318|1.942883|3.332344|2.409663|1.568023|1.475817|1.473178|1.650136|1.777144|1.376810|13.695234|7.959457|6.883797|7.934324|13.777232|36.858105| |17.551825|8.881028|5.756782|4.352554|3.301401|5.297052|3.901904|0.069725|2.914908|4.682254|4.399394|45.502796|16.564662|2.353030|1.990089|3.252201|2.592726|1.663913|1.596226|1.670354|1.929165|2.041545|1.572254|4.824976|4.304969|3.498435|3.184172|3.376645|4.079346|0.500000| |17.541827|8.857193|5.885953|4.367151|3.328009|5.374925|3.904204|0.069914|2.891917|4.605935|4.331175|43.348630|16.426642|2.317413|1.962952|3.218801|2.550069|1.640648|1.552279|1.618536|1.855592|2.002204|1.506975|5.036719|5.063310|3.930252|3.313757|3.304907|3.894659|0.301926|0.500000| |17.625794|8.923205|6.961761|4.602560|3.558952|5.955865|3.993933|0.072062|2.835297|4.357087|4.141187|36.398635|16.004490|2.184592|1.860403|3.093542|2.390273|1.547911|1.471396|1.515912|1.722812|1.841463|1.422318|6.979513|6.604833|5.076476|4.370670|4.474647|5.411184|0.301520|0.301469|0.500000| |2.528060|3.048625|3.039408|3.765289|3.663930|5.385364|6.232030|0.114389|6.645567|9.622692|4.808038|28.297175|56.571858|17.641460|8.804830|11.027490|9.337844|4.591161|3.658558|3.583869|4.499840|6.651139|2.863721|2.500054|2.268879|1.964209|1.855532|1.974954|2.284475|0.068286|0.068817|0.063199|0.500000| |2.531698|3.052100|3.042837|3.773656|3.667529|5.387504|6.236929|0.114328|6.661651|9.675215|4.824456|28.355956|56.570857|17.646357|8.800451|10.984590|9.407997|4.585030|3.951400|3.852285|5.070343|6.607612|3.156834|2.501513|2.210391|1.925858|1.856149|2.017939|2.351656|0.070022|0.067079|0.063528|0.303314|0.500000| |1.607295|1.804852|1.818215|2.082820|2.138080|3.452740|3.419985|0.069926|2.925721|3.805788|2.331037|14.944345|27.314553|4.779033|7.716554|14.908724|12.544486|17.700654|8.802866|5.485214|4.917449|5.676676|4.061708|1.620746|1.506220|1.372640|1.334593|1.411899|1.558122|0.044358|0.043788|0.041739|0.118258|0.118895|0.500000| |1.617201|1.798700|1.781617|2.012961|2.018227|3.246827|3.161583|0.063428|2.718099|3.674876|2.279416|15.064388|23.809231|4.380182|6.223612|10.019141|12.457186|17.495887|8.837281|6.753568|5.736324|6.986658|4.497675|1.580986|1.483999|1.348120|1.298285|1.361271|1.501188|0.044693|0.044587|0.041706|0.119038|0.109917|0.302256|0.500000| |1.595585|1.768708|1.752476|1.972616|1.976792|3.190829|3.077453|0.061768|2.622353|3.548397|2.222062|14.729275|22.583398|4.018006|5.315746|8.748528|9.434841|8.891026|17.513878|8.834963|6.816246|5.722779|6.929783|1.559914|1.437981|1.313090|1.286111|1.370674|1.514138|0.044863|0.043157|0.041340|0.098848|0.114240|0.216097|0.173889|0.500000| |1.452538|1.592429|1.574447|1.751060|1.754393|2.859531|2.697932|0.054410|2.261115|3.063678|1.952311|13.107582|19.155134|3.309163|4.303765|7.334782|7.659028|8.889279|17.528869|8.806080|5.519663|4.901569|6.826871|1.414536|1.321954|1.213650|1.183342|1.247953|1.366266|0.040663|0.039707|0.037743|0.085913|0.090220|0.211053|0.215817|0.302501|0.500000| |1.594817|1.736839|1.678409|1.848573|1.798617|2.895640|2.726723|0.053697|2.325783|3.290870|2.108070|14.656869|18.773348|3.443698|4.118744|6.338324|7.917485|6.864285|8.922866|17.470270|8.927434|6.861682|8.923320|1.487790|1.395915|1.270087|1.225148|1.285346|1.415824|0.044911|0.044043|0.040906|0.095072|0.095917|0.140279|0.201883|0.174245|0.215832|0.500000| |1.936154|2.154058|2.071180|2.324827|2.230029|3.510286|3.423886|0.066052|3.030334|4.402541|2.736675|18.850392|24.163303|4.774716|5.233963|7.406192|9.439721|5.724338|6.819290|8.837416|17.511323|8.888037|6.939056|1.793144|1.636212|1.470329|1.428746|1.529035|1.717591|0.055289|0.052264|0.049159|0.121616|0.154067|0.128669|0.132257|0.199906|0.139410|0.174313|0.500000| |1.925603|2.105639|1.986297|2.185012|2.058477|3.250936|3.093749|0.059297|2.707973|4.034824|2.577730|18.534799|20.749510|4.016048|4.234215|6.091445|7.663779|4.902291|5.518111|8.798865|17.528607|8.887533|6.832659|1.720739|1.593628|1.430696|1.375951|1.454618|1.626267|0.055071|0.052897|0.048551|0.112394|0.122223|0.108070|0.128547|0.139329|0.123368|0.215853|0.302315|0.500000| |1.957977|2.189078|2.104182|2.374259|2.278377|3.571345|3.524954|0.067909|3.160072|4.601992|2.817955|19.331721|25.608390|5.368555|6.097275|8.180459|12.462412|6.983176|5.734916|6.752413|8.840684|17.498466|4.499582|1.814595|1.695309|1.512702|1.439351|1.509568|1.690326|0.054473|0.054366|0.049405|0.164183|0.142117|0.143519|0.207348|0.132218|0.128503|0.201873|0.173945|0.216072|0.500000| |2.290709|2.627729|2.509580|2.899517|2.729411|4.164953|4.287334|0.080377|4.060397|6.211106|3.606470|24.394398|32.086980|7.872605|7.231800|8.832681|12.380897|5.640262|4.906278|5.497216|8.865706|17.669851|4.075538|2.105736|1.925115|1.693917|1.614569|1.715954|1.956800|0.064099|0.062617|0.057077|0.236336|0.239210|0.127425|0.142951|0.128261|0.107887|0.140722|0.216861|0.213856|0.303664|0.500000| |1.412657|1.519650|1.475767|1.605611|1.573162|2.569396|2.354534|0.046817|1.955665|2.733507|1.792100|12.498332|15.567479|2.665025|3.091024|5.064536|5.248143|4.518777|6.845074|8.780489|5.472788|4.055194|17.545102|1.328333|1.243341|1.144344|1.117084|1.177073|1.285278|0.040127|0.038674|0.036631|0.070974|0.076501|0.108017|0.119061|0.171997|0.203763|0.213413|0.140989|0.140158|0.107537|0.094900|0.500000| |1.547573|1.657551|1.585471|1.714570|1.649139|2.671188|2.447654|0.047980|2.053111|2.944022|1.940353|13.852162|15.887970|2.786309|3.080224|4.855948|5.248489|4.054655|5.467148|8.772924|6.851223|4.518821|17.541920|1.413580|1.320073|1.207582|1.174210|1.238052|1.359735|0.044345|0.042434|0.039789|0.075489|0.082199|0.094678|0.107502|0.140835|0.140058|0.213325|0.172135|0.203928|0.119117|0.108562|0.301598|0.500000| |1.550618|1.678947|1.626776|1.779621|1.734720|2.811893|2.605161|0.051448|2.186343|3.079125|2.004884|13.962547|17.323743|3.014370|3.425735|5.482618|5.761217|4.528535|6.788576|8.781219|6.794440|4.528907|17.532039|1.452351|1.343850|1.231062|1.206244|1.282378|1.410947|0.044357|0.042051|0.040066|0.078325|0.090135|0.108688|0.110744|0.205359|0.166921|0.173558|0.205633|0.166984|0.110781|0.108961|0.301550|0.301443|0.500000| |5.789399|6.109868|7.064012|5.074501|4.282957|7.610564|4.574142|0.083740|3.055284|4.429740|4.111875|29.697820|17.122216|2.226564|1.899578|3.216817|2.390239|1.554692|1.443787|1.459515|1.635747|1.796527|1.347900|8.923449|17.714618|8.918900|5.648868|4.961454|5.655265|0.121333|0.160118|0.179537|0.065217|0.062093|0.042442|0.042259|0.040260|0.037240|0.039732|0.046047|0.045387|0.048803|0.055107|0.035019|0.037292|0.037659|0.500000| |3.718002|3.634272|4.109713|3.341603|3.158090|6.077140|3.519527|0.067711|2.321361|3.232426|2.796702|19.753908|13.761018|1.776840|1.564948|2.697941|1.981021|1.315880|1.234051|1.239058|1.362935|1.471977|1.158690|5.631755|8.921966|17.713100|8.913371|5.648762|4.957303|0.087206|0.101035|0.121824|0.051016|0.049477|0.036231|0.035788|0.034540|0.032174|0.033740|0.038462|0.037716|0.040021|0.044284|0.030380|0.032011|0.032467|0.215536|0.500000| |3.082008|3.076779|3.556586|3.017967|2.990623|6.008424|3.349780|0.065808|2.173031|2.961525|2.511624|17.256266|13.080213|1.666458|1.481656|2.579464|1.869957|1.250077|1.182536|1.179096|1.289528|1.375696|1.112333|4.930900|5.643908|8.913836|17.713840|8.904261|5.643952|0.076577|0.079373|0.100696|0.046807|0.046820|0.034653|0.033705|0.033425|0.030898|0.031855|0.036783|0.035476|0.037015|0.041134|0.029227|0.030611|0.031434|0.124162|0.214638|0.500000| |3.240064|3.407929|4.107240|3.563922|3.602593|7.376921|3.946864|0.077312|2.510450|3.388200|2.889762|19.208961|14.875882|1.865911|1.643589|2.862601|2.056012|1.364775|1.296489|1.287175|1.416720|1.504048|1.216840|5.635951|4.961530|5.651306|8.907399|17.715877|8.938244|0.082936|0.079088|0.103641|0.051437|0.053206|0.037933|0.036353|0.037050|0.033681|0.034400|0.040964|0.038734|0.039878|0.045191|0.031826|0.033346|0.034718|0.107666|0.124118|0.214628|0.500000| |4.347824|5.176115|7.031632|5.961895|5.643578|10.793344|5.650132|0.104296|3.527081|4.852880|4.419119|27.895979|19.416105|2.408260|2.044465|3.505836|2.524250|1.636492|1.546005|1.539252|1.730257|1.854791|1.441270|8.914342|5.655623|4.958365|5.647617|8.936029|17.726528|0.110384|0.099466|0.132566|0.066065|0.069933|0.045235|0.043182|0.044379|0.039620|0.040805|0.050503|0.047167|0.048523|0.056849|0.037271|0.039432|0.041284|0.124280|0.107610|0.124200|0.215968|0.500000| 1915.174342 -10055.346473 3655.949453 -204.033876 -4688.256554 2771.481191 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