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12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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 1070.28844 2383.72888 2674.45243 0.99987 0.01608 -0.00308 -0.01603 0.99973 0.01705 0.00336 -0.01699 0.99985 1 0.08093 0.03634 0.03239 1.68622 0.75711 0.67481 101.60 228.49 291.50 355.53 382.73 421.62 454.37 484.99 571.83 621.52 641.23 678.56 746.81 810.91 889.30 926.05 992.32 1121.94 1217.95 1303.62 1317.97 1359.31 1366.71 1401.88 1420.98 1466.10 1494.37 1499.44 1528.53 1565.53 1584.20 1606.21 1638.53 1672.61 1684.31 1706.56 1724.77 1766.64 1786.21 1794.42 1839.45 1867.28 1882.10 1945.48 1973.77 2002.88 2026.32 2033.23 2050.40 2076.07 2099.41 2113.10 2147.57 2158.74 2183.09 2208.81 2232.75 2240.66 2252.90 2352.62 2363.02 2366.07 2371.47 2372.94 2395.47 2647.83 4571.46 4579.45 4587.06 4594.16 4608.63 4613.27 4633.88 4650.17 4677.88 4685.46 4688.03 4698.50 4715.93 4734.89 4797.43 5333.20 5352.91 5481.78 0.295837 0.305615 0.306559 0.261120 -497.700462 -497.690684 -497.689740 -497.735179 1.524032D-04 MUNgauss RevisionA2.1 retrievium 03-Jul-2022 GDB_13 Smiles: CC1CCC2(N)C3CC(N3)C2C1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 21.598307 34.863830 17.438539 23.592192 10 6 7 9 1 |36.858105| |12.462576|36.858105| |7.525461|12.461104|36.858105| |4.886642|7.487181|12.407594|36.858105| |4.267036|6.449026|7.240288|12.278575|36.858105| |3.624817|5.086696|5.257555|7.890642|13.012768|53.358707| |3.405089|4.554794|5.216308|7.360099|12.271966|10.247367|36.858105| |3.685161|4.749677|5.353255|6.138546|7.861468|6.910177|12.383333|36.858105| |3.779518|4.961790|4.814033|5.368504|8.096961|7.659726|9.659832|12.362491|36.858105| |3.076661|3.950712|4.051277|4.997840|7.903905|8.595121|12.882062|9.277902|12.893264|53.358707| |4.867136|7.423850|6.410251|7.133750|12.103587|10.457105|8.147592|7.879289|12.335535|10.833133|36.858105| |7.540293|12.448540|7.687531|6.315174|7.134559|7.130401|5.338303|6.032731|7.339982|6.812194|12.393691|36.858105| |17.540392|8.770296|6.818341|4.564379|3.801099|4.570485|3.059268|3.210773|3.212691|3.718477|4.029651|5.479315|0.500000| |17.538562|8.768989|5.473836|4.048743|3.795025|4.567016|3.081757|3.310001|3.555260|3.950342|4.527113|6.866051|0.301584|0.500000| |17.519743|8.774636|6.830890|4.478827|3.934122|4.429999|3.322653|3.783510|3.744492|4.086775|4.494346|6.816081|0.301518|0.301531|0.500000| |8.907085|17.488985|8.906494|7.040931|6.327131|7.724035|4.269437|4.117884|4.464131|5.144443|6.837864|8.890421|0.213279|0.212356|0.173361|0.500000| |7.024684|8.806337|17.528385|8.893430|5.431374|6.063294|4.175584|4.178609|3.783292|4.545439|4.761478|5.548161|0.208987|0.141910|0.174977|0.208990|0.500000| |6.818067|8.902032|17.509921|8.749668|6.148248|5.973941|5.134993|5.946910|4.912674|5.450152|5.830992|7.137487|0.166149|0.140123|0.202518|0.174642|0.304673|0.500000| |4.498786|6.478998|8.961863|17.579550|8.927190|11.231090|5.701148|4.634188|4.335416|5.772627|5.722951|5.172914|0.123044|0.106074|0.110561|0.194846|0.229462|0.175775|0.500000| |4.073365|5.511923|8.837495|17.509141|8.767103|8.448027|7.393202|6.222828|4.857777|6.470255|5.566034|4.955207|0.108038|0.094934|0.109084|0.141072|0.206011|0.221205|0.304299|0.500000| |3.221171|4.309360|4.754200|7.347698|9.317412|25.840959|6.812558|4.550478|4.645747|7.397124|5.660602|4.245555|0.085212|0.082215|0.081487|0.131228|0.117520|0.112126|0.233015|0.178124|0.500000| |3.228831|4.322572|4.265734|5.737242|9.239652|25.899832|7.004759|4.801627|5.752258|9.590876|7.176980|4.756613|0.082458|0.085398|0.081604|0.131712|0.101739|0.103700|0.159939|0.135066|0.328573|0.500000| |2.977020|3.823154|4.529159|6.481134|8.432316|8.936751|17.578167|8.242218|6.322431|11.762247|5.652850|4.173449|0.076457|0.074857|0.080971|0.101629|0.106588|0.124043|0.149728|0.204826|0.190231|0.169334|0.500000| 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