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2249.53 2262.16 2264.64 2272.41 2298.98 2321.05 2335.36 2351.07 2351.80 2360.27 2397.20 2409.19 2409.70 2446.21 2496.99 2543.77 2544.68 2595.67 2607.53 2610.83 2660.68 2794.07 2821.52 2867.05 4596.31 4613.58 4615.91 4621.90 4664.89 4696.57 4701.18 4716.11 4726.45 4727.70 4769.21 4835.98 4849.78 4849.83 4864.87 4880.17 4881.61 4907.04 4908.71 4908.97 5371.53 5562.34 5636.60 0.470741 0.498425 0.499369 0.405621 -1455.465879 -1455.438194 -1455.437250 -1455.530998 3.144323D-04 MUNgauss RevisionA2.1 retrievium 02-Apr-2021 DUDE C[C@H]1C(=C(NO1)C)COc2ccc(cc2)C(=O)NNC(=O)C3=NN=C(C3)c4ccccc4 C39612449 RHF 6-31G(d) (6D,10F) C1 433.175004 |X|Y|Z| 38.524959 23.481412 183.928162 55.001121 28 6 7 8 21 5 2 |36.858105| |12.533952|36.858105| |8.898766|17.517147|0.500000| |7.397864|12.606067|0.246412|36.858105| |5.429998|8.312104|0.180682|14.439396|36.858105| |5.399849|8.289447|0.184624|8.450969|13.486845|53.358707| |7.965587|13.424772|0.258485|8.315292|8.472265|18.419123|73.516695| 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|17.570929|8.872505|0.213065|5.462632|4.459037|6.539002|12.936443|3.318192|4.479260|7.519909|3.457859|3.118347|2.610641|2.407791|2.555198|3.026869|2.050478|3.375434|2.644843|2.324032|1.586586|2.873414|1.418738|1.870445|1.700064|1.216624|1.305555|1.114276|1.056360|0.983429|0.960833|1.003095|1.081219|0.301420|0.500000| |17.561448|8.831332|0.173677|6.817388|5.368663|7.133689|12.633383|3.939430|5.592477|8.148889|3.707940|3.129114|2.632461|2.513806|2.785887|3.402571|2.120600|3.433703|2.771452|2.422804|1.663981|3.048360|1.475268|1.927147|1.747074|1.257038|1.360420|1.149284|1.083332|1.007733|0.988012|1.036511|1.119734|0.299314|0.300709|0.500000| |4.779930|6.303184|0.141723|6.412696|9.457917|25.846698|17.628442|7.028784|4.349237|6.432678|2.899368|2.538879|2.157363|2.039090|2.213819|2.638876|1.758740|2.936060|2.258028|2.023935|1.436253|2.672802|1.293025|1.675239|1.544116|1.128465|1.222541|1.046711|0.984948|0.925881|0.918104|0.966834|1.035037|0.107684|0.121390|0.137441|0.500000| |3.581559|4.391043|0.104529|5.845830|8.906300|9.252199|8.496431|17.528310|4.776408|6.613447|3.086768|2.605134|2.248311|2.192572|2.458932|2.961512|1.885438|3.121869|2.429747|2.178051|1.572158|2.985992|1.404021|1.792159|1.650409|1.219310|1.338940|1.130167|1.053140|0.989525|0.988104|1.050086|1.127487|0.089394|0.086859|0.105483|0.200804|0.500000| |3.390929|4.434723|0.113409|5.845774|8.971420|9.587206|8.432986|17.564629|4.750550|7.157373|3.284457|2.840395|2.412655|2.291450|2.509621|3.013280|1.960389|3.288589|2.473293|2.215269|1.603040|3.044579|1.433060|1.828029|1.684227|1.245309|1.368069|1.154273|1.074867|1.009679|1.008493|1.072386|1.151925|0.086108|0.083571|0.093618|0.176684|0.301877|0.500000| 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|4.513486|5.388905|0.134470|8.922798|7.027873|6.362604|7.674172|6.572198|17.587552|16.499783|7.050876|4.765305|3.799156|3.734122|4.582490|6.750866|2.918949|4.618377|3.657339|3.103046|2.194265|4.216867|1.876373|2.363053|2.115307|1.550935|1.738767|1.401878|1.291005|1.192252|1.180539|1.262385|1.382103|0.128899|0.100515|0.123977|0.113560|0.146390|0.145036|0.234908|0.301528|0.500000| |3.603520|3.981831|0.128658|4.122136|3.386725|4.089909|5.618875|2.976290|4.863551|13.517376|8.946533|17.742487|8.910449|5.621135|4.966790|5.654061|4.129212|6.920821|4.532503|3.732482|2.505173|4.548728|2.146780|2.777600|2.443936|1.742746|1.919215|1.550859|1.442276|1.315319|1.278478|1.351100|1.490556|0.113993|0.090567|0.086787|0.072569|0.071552|0.079885|0.086968|0.120857|0.120113|0.500000| 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