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0.03701 1.25049 0.98458 0.77119 107.50 204.66 255.68 302.54 312.48 352.44 374.75 425.44 443.97 481.01 548.51 664.33 687.02 736.83 768.17 851.30 898.37 948.65 1048.69 1093.82 1124.01 1205.25 1249.59 1301.86 1364.85 1404.27 1417.15 1441.30 1456.21 1471.00 1491.68 1502.15 1528.61 1542.27 1602.63 1660.15 1690.16 1743.67 1784.99 1822.20 1860.89 1895.86 1930.35 1972.50 1985.27 2035.36 2119.70 2127.02 2162.94 2243.67 2253.87 2269.36 2281.38 2342.26 2353.98 2362.75 2366.42 2383.25 2397.30 2585.43 2666.04 2727.50 4591.26 4604.46 4613.85 4624.99 4682.39 4683.08 4696.80 4708.08 4746.13 4776.81 4784.63 4796.68 4877.06 4878.97 4905.38 4917.34 0.263671 0.274498 0.275442 0.228148 -463.367420 -463.356593 -463.355649 -463.402943 1.586249D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC(C)C12C=CC(C=C1C)C2=C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 29.332124 25.402014 18.422116 23.943285 7 6 7 |36.858105| |12.396477|36.858105| |7.664435|12.385409|36.858105| |7.393959|12.378331|7.475234|36.858105| |5.884441|7.283570|6.201367|12.317329|36.858105| |4.244646|5.148572|4.632720|8.173406|14.443046|36.858105| |3.961878|5.078975|4.333232|8.408464|8.287396|12.431930|36.858105| |4.231880|5.089704|3.931713|8.183024|6.809062|7.698557|12.447633|36.858105| |5.831044|7.080545|4.742322|12.131235|7.630673|6.728048|8.212832|14.402358|36.858105| |5.792289|5.818873|3.976567|6.918216|5.140869|4.517993|5.031884|7.581274|12.699587|36.858105| |4.762208|7.192491|6.005008|12.356661|8.235523|8.242207|12.520259|8.379922|8.299089|5.163687|36.858105| |4.026290|5.913088|5.611942|7.239230|5.455621|5.494478|7.395107|5.664631|5.600844|4.109642|14.490755|36.858105| |17.544873|8.816373|7.226275|5.438204|4.559706|3.494571|3.304166|3.451287|4.456270|4.544842|3.969147|3.572786|0.500000| |17.637121|8.662963|5.517007|6.558665|5.145486|3.937564|3.814593|4.379192|6.262104|7.351058|4.384281|3.700692|0.303422|0.500000| 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|3.545845|4.059867|3.841941|5.628127|8.852768|17.745463|8.211768|5.808705|5.016006|3.724722|5.777356|4.384939|0.083701|0.092223|0.106809|0.096715|0.114606|0.109127|0.087666|0.201517|0.500000| |3.246285|4.022881|3.626731|5.766882|5.838811|8.506004|17.625889|8.527437|5.815992|4.073253|8.510272|6.622107|0.077799|0.087401|0.089043|0.105500|0.096974|0.109534|0.084399|0.123787|0.199212|0.500000| |3.530994|4.013271|3.224945|5.630077|5.052508|5.802142|8.227110|17.732533|8.873275|6.649475|5.858261|4.528080|0.082443|0.103877|0.094935|0.108689|0.085221|0.089623|0.077751|0.112914|0.136192|0.200201|0.500000| |4.360785|4.426902|3.281308|5.267015|4.256352|4.021653|4.622959|7.211016|8.955282|17.568368|4.447160|3.671347|0.100737|0.146237|0.110833|0.125837|0.084934|0.085706|0.082424|0.103717|0.095375|0.109176|0.206538|0.500000| 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