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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1046.46055 2739.77358 3225.76821 0.99988 -0.01144 0.01026 0.01126 0.99978 0.01773 -0.01046 -0.01762 0.99979 1 0.08277 0.03161 0.02685 1.72461 0.65872 0.55948 105.72 141.49 246.43 346.28 355.79 371.74 443.65 483.03 505.50 542.68 595.19 636.24 709.88 763.45 801.51 864.89 953.31 1068.55 1130.42 1190.63 1233.93 1280.18 1304.78 1335.32 1374.11 1481.59 1502.86 1527.89 1533.81 1577.89 1587.80 1615.01 1686.24 1702.71 1727.44 1757.41 1779.77 1837.10 1856.61 1926.43 1937.08 1951.73 1963.88 2032.65 2045.77 2076.90 2132.34 2164.73 2179.68 2184.90 2187.91 2196.64 2212.09 2219.62 2231.36 2250.58 2337.17 2345.99 2351.78 2353.30 2355.93 2364.95 2371.55 2376.47 2403.10 2770.46 4561.16 4574.12 4575.95 4583.12 4591.64 4593.74 4604.28 4614.61 4632.57 4637.15 4639.97 4646.02 4652.79 4676.24 4685.69 4710.48 4722.20 5488.85 0.294631 0.304952 0.305896 0.259066 -497.730141 -497.719820 -497.718876 -497.765706 1.570686D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2CCCCCC2=NN1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 38.493637 22.692836 15.610750 23.890972 11 6 7 9 2 |36.858105| |12.420678|36.858105| |7.439488|12.489752|36.858105| |6.107259|7.554947|12.437380|36.858105| |4.152594|4.909399|7.512628|12.358155|36.858105| |3.477631|3.740653|4.922834|7.355296|12.428014|36.858105| |3.144420|3.325938|4.003892|5.813388|7.326704|12.452236|36.858105| |3.570452|3.685751|4.155428|6.189796|6.058567|7.342623|12.432296|36.858105| |4.010549|4.439785|4.865222|7.225395|6.218255|5.848941|7.390923|12.406150|36.858105| |5.598779|6.847044|7.621618|12.513690|7.405398|5.667859|5.658861|7.320539|12.553859|36.858105| |6.050636|7.841007|6.804081|7.732183|5.184098|4.134213|4.158754|5.211731|8.108436|15.129537|53.358707| |7.619698|13.117742|7.993596|6.704397|4.581915|3.567191|3.384112|3.919252|5.212045|8.283600|18.835122|53.358707| |17.534276|8.766697|6.806312|5.452708|3.975647|3.386883|2.970491|3.241966|3.471695|4.589649|6.323561|7.557680|0.500000| |17.535767|8.796892|5.455292|4.642890|3.399107|2.929532|2.731264|3.118298|3.516052|4.618838|7.239966|9.296875|0.301664|0.500000| |17.572815|8.721507|6.624907|6.655921|4.385311|3.823831|3.540260|4.208866|4.631853|6.393165|8.866042|9.348894|0.300815|0.302243|0.500000| |8.917551|17.547114|8.922624|5.525642|4.101478|3.194870|2.843891|3.064040|3.606728|5.051359|7.881579|12.699150|0.211174|0.216912|0.173315|0.500000| |5.486347|8.945024|17.541077|8.851183|7.109556|4.550905|3.760401|3.780188|4.530077|6.601179|8.407369|9.942126|0.141177|0.123782|0.136757|0.221698|0.500000| |6.846016|8.810229|17.542204|8.823775|6.691295|4.718367|3.684502|3.679109|4.001195|5.557428|6.773652|7.757161|0.205033|0.140656|0.166042|0.210901|0.302271|0.500000| |6.591570|6.661610|8.923692|17.489198|8.947258|7.266852|5.751909|6.324854|6.354646|9.031152|8.590137|7.623242|0.170318|0.135223|0.221455|0.137893|0.175016|0.221647|0.500000| |3.665808|4.494367|6.416813|8.773416|17.509177|8.783703|6.734925|5.602370|6.311220|7.038740|7.040525|6.134922|0.095681|0.086214|0.105437|0.107567|0.193508|0.151872|0.175349|0.500000| |3.988973|4.705446|7.484792|8.916058|17.526707|8.950517|5.458359|4.567558|4.615152|5.529330|5.871291|5.620923|0.111093|0.090842|0.112255|0.114254|0.203871|0.213822|0.203733|0.304732|0.500000| |2.973180|3.207879|4.151522|5.453007|8.894257|17.520001|8.923892|5.443609|4.555164|4.395412|4.663296|4.159684|0.081839|0.070971|0.088406|0.078729|0.111446|0.114234|0.147041|0.209110|0.224630|0.500000| |3.665496|3.734139|4.798172|6.897922|8.893033|17.494404|8.861377|6.565971|5.070278|5.137284|5.271585|4.665622|0.101799|0.084886|0.114093|0.088357|0.117134|0.134462|0.224281|0.173437|0.213223|0.304439|0.500000| 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