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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 7 7 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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

1165.62743 2189.86077 2874.49070 0.99997 0.00699 0.00353 -0.00696 0.99995 -0.00647 -0.00358 0.00644 0.99997 1 0.07431 0.03955 0.03013 1.54830 0.82414 0.62785 72.44 128.83 206.49 219.53 304.07 332.47 395.58 444.45 456.16 494.04 564.02 606.36 675.17 775.09 827.20 902.31 949.27 1054.88 1104.21 1118.40 1141.66 1156.49 1243.75 1338.47 1350.85 1440.28 1447.99 1459.14 1514.76 1524.15 1551.48 1599.96 1632.94 1671.26 1731.96 1771.87 1812.97 1822.68 1869.16 1985.34 2037.12 2044.80 2166.15 2183.91 2253.71 2269.25 2271.73 2299.50 2345.32 2350.19 2372.11 2380.65 2408.18 2578.30 2696.32 2739.42 4601.74 4614.70 4679.52 4689.90 4726.82 4761.58 4789.05 4840.05 4908.96 4943.22 4968.51 4979.67 5408.98 0.226439 0.237318 0.238262 0.189921 -511.383256 -511.372377 -511.371433 -511.419774 1.621365D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1(C)CN1N1C(=C)C=CC1=N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 24.343643 34.069080 14.373483

22.843852 8 6 7 6 2

|36.858105| |12.586212|36.858105| |7.481576|12.582879|36.858105| |7.371746|12.844399|7.348904|36.858105| |7.416904|13.092812|7.682407|13.152480|53.358707| |6.501904|7.684480|5.205090|7.644771|18.624829|53.358707| |4.797897|5.420716|4.379090|5.118172|10.918912|18.516313|36.858105| |4.187122|4.910664|4.471835|4.450766|9.121518|10.610151|14.403713|36.858105| |3.945935|4.073506|3.345229|4.016497|7.233739|11.360393|12.975440|7.626775|36.858105| |4.158617|4.124418|3.236000|4.260442|7.116453|11.394198|8.376017|5.370788|14.406390|36.858105| |5.579884|5.653595|3.999172|6.189376|10.282839|18.734631|8.303240|5.330312|8.312311|12.837723|36.858105| |5.553241|5.364271|3.770259|6.363735|8.525718|10.995678|5.428568|4.019325|5.423449|7.684130|15.105347|53.358707| |17.532873|8.873080|6.709667|5.574236|8.741043|8.433888|5.039614|4.505279|4.139879|4.180895|5.186292|6.531777|0.500000| |17.638054|8.793860|5.467654|7.059660|9.259768|9.320715|4.815443|3.959628|4.207233|4.754921|6.790587|10.057118|0.300520|0.500000| |17.544213|8.911630|6.928400|6.076804|7.512344|6.508140|3.778445|3.435121|3.223323|3.392946|4.324919|6.138095|0.301598|0.301488|0.500000| |6.721830|8.853439|17.535808|6.167926|7.684878|5.689614|3.548220|3.567989|2.859335|2.826838|3.450566|4.620057|0.162488|0.139615|0.203376|0.500000| |5.478599|8.851852|17.584241|6.995434|10.019501|6.655610|4.274381|4.547528|3.241224|3.088132|3.745491|4.765513|0.139298|0.123021|0.140758|0.300595|0.500000| |6.835947|8.848736|17.532587|5.512742|8.777798|6.686689|4.444484|4.757265|3.385171|3.178973|3.762952|4.687799|0.199892|0.139145|0.173589|0.301048|0.301062|0.500000| |5.413102|8.535527|6.786141|17.680985|12.213476|7.833214|4.349827|4.017920|3.477835|3.598948|4.808687|6.693679|0.121993|0.141523|0.135243|0.165496|0.206538|0.139566|0.500000| |6.941457|8.676260|5.438386|17.809446|11.956834|9.556439|4.668273|3.893497|3.952928|4.477368|6.848942|11.356251|0.143759|0.216207|0.163010|0.137081|0.140594|0.122353|0.291373|0.500000| |4.372336|5.512736|5.437718|4.811781|9.988089|9.424480|9.087956|17.786265|5.495648|4.365518|4.678486|5.084596|0.129015|0.109684|0.100905|0.115433|0.160597|0.163344|0.124001|0.111201|0.500000| |3.450803|3.861764|3.642126|3.563617|6.627789|7.643733|9.179729|17.744238|6.935740|4.765840|4.372960|4.645146|0.104042|0.091874|0.081210|0.083906|0.103232|0.108895|0.091567|0.089217|0.287203|0.500000| |3.300436|3.378445|2.911741|3.301826|5.704087|7.840643|8.497742|6.674662|17.770773|8.848693|5.703224|5.724019|0.097569|0.095983|0.077254|0.070162|0.079140|0.083178|0.081895|0.089916|0.135093|0.197429|0.500000| |3.558905|3.438486|2.772401|3.583687|5.592736|7.866440|5.730559|4.175908|8.832618|17.765042|8.469518|9.087367|0.098997|0.114163|0.083578|0.068956|0.073609|0.075661|0.086130|0.107184|0.097648|0.107939|0.200282|0.500000| |4.463208|4.201049|3.153486|4.798887|6.459354|8.150710|4.601826|3.505958|5.017835|7.461484|10.215289|25.864864|0.111693|0.159671|0.105588|0.080428|0.082134|0.081578|0.110117|0.166366|0.089456|0.085705|0.112459|0.209725|0.500000| 511.116806 -2627.346413 959.092663 -71.294817 -1228.431761 716.822065 -511.609696 2.000964 4047FFFFFFFFFFFA 41A0E30467FFFFFD 4138900668BA2E87 40AFA40000000000 C013FFFFFFFFFFFF 413BC0FFFFFFFFFF