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0.08700 0.02214 0.02131 1.81276 0.46128 0.44397 58.34 99.14 127.98 166.08 215.59 303.66 330.59 359.62 418.26 441.49 496.65 569.47 671.83 721.53 761.18 871.48 914.26 1064.19 1163.13 1254.09 1287.17 1306.27 1363.80 1372.83 1377.50 1473.04 1519.92 1545.52 1554.38 1561.81 1582.01 1640.78 1685.47 1701.27 1704.67 1740.07 1765.05 1794.92 1827.56 1862.15 1889.71 1992.86 1995.00 2010.77 2041.15 2076.57 2100.47 2112.93 2146.70 2174.30 2196.09 2219.39 2251.19 2288.34 2327.76 2339.63 2354.53 2372.38 2375.49 2387.92 2648.02 2711.39 4521.82 4579.89 4611.85 4633.97 4646.21 4695.13 4705.58 4722.21 4730.57 4731.70 4748.63 4864.57 5362.76 5433.26 5484.36 5485.82 0.268618 0.280140 0.281084 0.230197 -529.720303 -529.708781 -529.707837 -529.758724 1.706758D-04 MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1N=CNC1CC1NC1CN RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 44.814412 20.013970 17.591526 25.081383 9 6 7 6 3 |36.858105| |12.513533|36.858105| |7.713261|13.001290|53.358707| |5.539784|8.737380|20.653240|36.858105| |5.188310|8.230366|11.494279|13.811409|53.358707| |7.234223|12.223542|10.815082|8.413364|17.702641|36.858105| |6.343463|7.259497|7.739768|5.941571|10.456726|12.414595|36.858105| |4.252245|4.815996|5.624032|4.596354|8.435168|7.526218|12.571990|36.858105| |3.492097|4.082237|5.246757|4.606053|8.467953|5.930420|7.462171|13.072580|53.358707| |3.393817|3.663712|4.606367|3.771603|6.299188|4.940355|7.179130|12.910277|17.904532|36.858105| |3.270500|3.384779|4.452111|3.574556|5.474067|4.180999|5.929705|7.191975|10.227376|12.615390|36.858105| |2.629407|2.734266|3.689570|2.980975|4.468514|3.260871|4.144295|4.982450|7.899549|7.845846|13.080656|53.358707| |17.578817|8.908315|9.579658|4.904422|5.908649|5.381334|4.694926|3.436344|4.016729|2.860307|2.804445|3.164976|0.500000| |17.531812|8.776670|7.587838|4.466391|6.161160|6.534246|6.062445|4.257657|4.588963|3.356203|3.155631|3.462311|0.301145|0.500000| 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|7.000651|6.668145|6.719267|4.747804|7.613551|8.828053|17.537250|9.000481|7.566180|6.004984|5.216323|5.093020|0.139383|0.207867|0.211649|0.146186|0.107010|0.145085|0.210029|0.303075|0.500000| |3.942951|4.412266|4.987592|3.970271|7.206694|6.620191|8.745526|17.635322|12.011166|8.793427|5.410070|5.646662|0.089732|0.114859|0.109818|0.110341|0.094964|0.156786|0.201725|0.172667|0.216571|0.500000| |3.078514|3.597697|4.608946|4.011994|7.316062|5.052660|5.722419|9.247108|25.910830|9.296337|5.758783|6.825831|0.073610|0.083933|0.087142|0.090804|0.103400|0.191755|0.139426|0.142324|0.127883|0.228901|0.500000| |2.945403|3.128703|3.912764|3.151832|5.175818|4.063269|5.406204|8.796804|12.047345|17.636652|8.765734|9.826793|0.070211|0.082704|0.086848|0.077834|0.080876|0.120493|0.110265|0.139437|0.136692|0.221530|0.229966|0.500000| |3.570589|3.751208|5.134442|4.192293|6.214442|4.567687|6.375020|6.701379|9.924677|8.959482|17.620767|12.565101|0.084981|0.092348|0.114360|0.087106|0.110215|0.145741|0.107457|0.230988|0.147396|0.136585|0.149919|0.174071|0.500000| |3.356419|3.305271|4.250886|3.275166|4.895765|3.932506|5.676440|6.287936|7.702215|8.927880|17.442720|12.135118|0.079830|0.091515|0.107581|0.078632|0.084288|0.108555|0.097936|0.178337|0.152525|0.139900|0.127767|0.203006|0.301880|0.500000| |2.517050|2.583574|3.555346|2.843373|4.116618|2.979038|3.695051|4.138120|6.357817|5.771086|9.349742|25.894195|0.062642|0.066993|0.077986|0.063293|0.078079|0.094668|0.075129|0.115967|0.093961|0.097064|0.113256|0.146495|0.230438|0.211947|0.500000| |2.434254|2.498460|3.315101|2.636949|3.964904|2.955370|3.716996|4.530303|6.797865|6.939293|9.337671|25.871541|0.060081|0.066545|0.074018|0.062052|0.070871|0.091001|0.076980|0.109184|0.096538|0.110284|0.126461|0.206123|0.182360|0.222097|0.329041|0.500000| 529.495548 -2704.115936 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