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1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 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 1460.26183 2154.83966 2843.21487 0.99999 0.00430 -0.00021 -0.00430 0.99997 0.00682 0.00024 -0.00682 0.99998 1 0.05931 0.04020 0.03046 1.23590 0.83753 0.63475 54.67 138.25 179.89 226.15 287.12 329.57 381.51 397.79 434.59 463.01 494.77 525.37 570.64 644.29 673.81 690.17 754.33 828.80 899.14 987.35 1085.76 1139.42 1219.78 1278.56 1339.24 1414.48 1441.68 1442.39 1449.09 1469.89 1505.24 1551.81 1557.47 1643.09 1655.96 1661.50 1683.81 1694.09 1761.53 1783.81 1810.68 1840.90 1894.94 1933.88 1961.11 1983.76 2059.88 2080.86 2096.59 2097.60 2118.98 2137.68 2180.72 2210.13 2252.54 2282.12 2313.75 2352.02 2360.43 2365.08 2368.00 2377.55 2386.27 2388.85 2611.20 2692.03 4550.48 4594.95 4607.48 4638.43 4641.38 4679.93 4682.52 4693.83 4713.43 4725.34 4738.96 4744.64 4788.67 4819.27 4858.83 4937.75 5371.36 5509.94 0.290071 0.301930 0.302875 0.252612 -497.689703 -497.677844 -497.676899 -497.727162 1.685829D-04 MUNgauss RevisionA2.1 retrievium 08-Feb-2023 GDB_13 Smiles: CC1CN(C)C2(CC2(N)C=C)C1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 32.853062 26.581519 17.360962 24.750073 7 6 7 6 1 |36.858105| |12.474307|36.858105| |7.434954|12.308441|36.858105| |5.130202|7.880327|13.046638|53.358707| |4.136417|6.095524|7.832990|17.832838|36.858105| |5.330970|7.856562|8.392505|17.917863|7.837655|36.858105| |3.827761|4.919444|5.163511|10.225477|6.108610|12.778257|36.858105| |4.408271|5.331615|5.855259|10.305038|5.178506|12.560354|12.561405|36.858105| |3.839679|4.427048|5.459283|9.253965|4.726859|7.577835|7.442688|13.280520|53.358707| |4.324053|4.656683|4.550874|6.816728|3.814428|7.325897|7.427996|12.758860|10.567319|36.858105| |3.920552|3.899896|3.899604|5.487970|3.152112|5.113946|5.029027|7.625355|9.088739|14.434549|36.858105| |7.376491|12.283292|7.844220|10.807816|6.137148|12.448058|7.112063|7.138005|6.805661|6.189644|4.596570|36.858105| |17.528281|8.777159|6.773475|6.196988|3.815482|4.366322|3.270544|3.713520|4.665097|3.577750|3.360817|5.408162|0.500000| |17.543096|8.774352|5.430564|5.737754|3.611350|4.571568|3.488125|3.857157|4.494516|3.960463|3.600865|6.613748|0.301797|0.500000| |17.539317|8.795532|6.734348|6.727083|3.811433|5.382877|3.939770|4.890177|5.846433|5.069443|4.785444|6.773782|0.301148|0.301273|0.500000| |8.930012|17.542596|8.808840|8.846015|6.057819|6.080574|4.245823|4.263318|4.963200|3.767798|3.214194|8.798729|0.212099|0.214578|0.173853|0.500000| |6.139135|8.613757|17.580912|12.311517|7.434613|5.899881|4.163395|4.473016|5.993211|3.622365|3.218460|5.701663|0.176487|0.131300|0.149015|0.221793|0.500000| |7.299222|8.775988|17.553180|12.513103|5.742295|7.197940|4.787515|6.089931|8.438633|4.880735|4.399935|6.454903|0.189895|0.144391|0.213043|0.175767|0.301992|0.500000| |3.775771|5.197038|7.058673|12.482502|17.576512|5.683596|4.658268|4.246249|5.682506|3.259500|2.806998|4.765822|0.101460|0.091222|0.096518|0.147803|0.220706|0.150188|0.500000| |3.465744|4.749732|5.665722|12.431553|17.603218|7.045611|6.728543|5.113604|6.376437|3.735957|3.067495|5.243425|0.088492|0.086456|0.091311|0.129581|0.147229|0.128263|0.302289|0.500000| |4.320155|6.577349|6.968588|12.093055|17.463331|6.929497|5.418597|4.538882|5.384342|3.573874|2.951983|6.601951|0.109672|0.108105|0.106037|0.203969|0.187241|0.140431|0.300663|0.301150|0.500000| |3.557839|4.406772|4.260856|7.546770|4.947256|8.609177|17.677468|8.489911|7.483773|6.956689|4.738909|6.592286|0.083976|0.093777|0.100997|0.109003|0.098335|0.109930|0.108162|0.150722|0.132212|0.500000| |3.295017|4.175542|4.652637|9.531433|6.353880|8.622829|17.696790|8.571557|9.452680|5.525943|4.183346|5.365658|0.080995|0.083345|0.093133|0.104105|0.109714|0.119729|0.137557|0.220959|0.147394|0.292363|0.500000| |3.211544|3.627255|4.282514|7.188052|4.078192|5.850907|6.678776|9.428963|25.883973|6.724439|6.119978|4.128171|0.080748|0.078976|0.098488|0.086078|0.100830|0.130314|0.101740|0.117609|0.096208|0.144828|0.188066|0.500000| |3.829122|4.591850|6.245666|11.472769|5.628820|7.601552|6.916023|9.490995|25.918837|5.792862|5.031082|4.901465|0.097218|0.090148|0.114734|0.106676|0.142512|0.192775|0.141025|0.152953|0.123208|0.139418|0.196509|0.324941|0.500000| |4.169773|4.486883|4.081471|6.072689|3.607467|6.604663|7.037250|8.696413|7.607223|17.676225|9.211755|6.376439|0.094671|0.111570|0.130684|0.103875|0.092092|0.115795|0.084882|0.099017|0.097542|0.215425|0.142983|0.141599|0.127045|0.500000| |3.727517|3.689945|3.910143|5.438884|3.094925|4.707177|4.535377|6.904010|10.177671|9.104187|17.746235|4.084040|0.091775|0.092723|0.126666|0.084833|0.090891|0.127789|0.078250|0.083323|0.078925|0.113765|0.110239|0.191002|0.153742|0.174230|0.500000| |3.572934|3.428337|3.307899|4.557149|2.727778|4.139021|4.116232|5.485870|6.607332|9.127155|17.709266|3.982622|0.085852|0.094638|0.119901|0.080499|0.077825|0.101596|0.068157|0.073920|0.072464|0.113383|0.097060|0.128583|0.108836|0.221191|0.287965|0.500000| |7.312068|8.674379|5.951027|7.869562|4.589728|8.704847|6.229904|6.859463|6.451964|7.281777|5.332352|17.609197|0.143985|0.198174|0.206477|0.181989|0.126710|0.153758|0.104887|0.114886|0.133668|0.173584|0.129825|0.110913|0.121984|0.227532|0.124291|0.131621|0.500000| |5.757852|8.701581|6.034451|8.835046|6.050556|8.806461|6.466687|5.574334|5.597130|4.951851|3.797166|17.545053|0.126143|0.157237|0.141560|0.230436|0.136107|0.136394|0.128972|0.148753|0.202243|0.182902|0.142114|0.098969|0.113794|0.149956|0.094116|0.094651|0.303373|0.500000| 497.629312 -2702.031784 1007.653256 -71.730490 -1268.479706 770.499929 -497.979777 2.000704 403FFFFFFFFFFFED 41836DB3E7FFFFFE 411B07EF2C8590AF 40BAB50000000000 C026000000000001 41100FF400000001