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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1187.58534 3005.14711 3254.90657 0.99992 -0.00145 0.01216 0.00107 0.99951 0.03134 -0.01220 -0.03132 0.99943 1 0.07293 0.02882 0.02661 1.51967 0.60055 0.55447 57.20 119.87 143.53 236.46 252.98 303.11 356.06 390.32 407.78 417.92 453.95 509.83 541.35 576.41 644.85 692.62 768.42 845.15 887.92 941.03 985.29 1114.28 1145.19 1154.34 1160.01 1204.43 1338.30 1350.85 1414.79 1449.36 1486.26 1490.51 1497.91 1527.49 1569.72 1580.25 1624.15 1692.11 1704.94 1757.92 1857.54 1870.11 1900.17 1956.57 1972.56 2010.72 2032.95 2047.52 2104.58 2136.02 2148.88 2207.35 2234.37 2244.85 2266.56 2286.10 2342.36 2347.73 2359.23 2359.99 2363.35 2368.71 2379.79 2389.25 2715.59 3451.46 4585.06 4604.13 4613.85 4619.35 4621.21 4624.29 4645.43 4690.41 4694.13 4699.49 4705.41 4711.32 4716.54 4740.34 4744.25 4775.54 4878.09 5269.50 0.286735 0.299119 0.300063 0.248597 -464.530954 -464.518570 -464.517626 -464.569092 1.726178D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(CC1=C)C(C)(C)C#C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 22.341924 18.641003 38.899641 25.303376 5 6 5 |36.858105| |12.414375|36.858105| |7.447820|12.355866|36.858105| |5.801024|7.793474|12.376382|36.858105| |5.393985|7.675617|7.925977|12.379103|36.858105| |7.498953|12.480084|7.892123|7.869087|12.551766|36.858105| |5.964773|7.527591|5.157074|5.166533|7.556641|14.446920|36.858105| |4.008002|4.910430|7.265729|12.281991|7.277826|4.964129|3.765702|36.858105| |3.714017|4.191007|6.142368|7.514562|4.824407|3.868681|3.065646|12.361757|36.858105| |3.346134|3.846453|4.823093|7.521835|6.169081|4.207227|3.426152|12.359924|7.606777|36.858105| |3.447788|4.393596|6.168581|7.616733|6.173798|4.482620|3.530140|12.847575|7.762390|7.763035|36.858105| |3.003046|3.799537|4.927757|5.372182|4.930316|3.883542|3.205290|7.132519|5.478929|5.480466|16.032645|36.858105| |17.534764|8.778966|6.720204|4.949410|4.350206|5.471347|4.544742|3.686855|3.624066|3.044075|3.226847|2.848047|0.500000| |17.565753|8.765518|5.442892|4.594048|4.689137|6.795114|6.378735|3.359137|3.089588|2.927334|2.980733|2.662399|0.301240|0.500000| |17.543934|8.734564|6.798124|6.225523|5.521153|6.794177|5.422372|4.257044|3.976897|3.658427|3.467379|2.951902|0.301130|0.302250|0.500000| |8.921319|17.545743|8.767038|5.702900|5.854582|8.837285|6.738037|4.107652|3.613011|3.275959|3.956708|3.607491|0.214508|0.212992|0.173384|0.500000| |5.543441|8.787494|17.546067|8.832291|6.852010|6.599170|4.660125|6.848037|5.740994|4.515942|7.087062|5.998599|0.146138|0.123617|0.137821|0.225291|0.500000| |7.202077|8.689931|17.569819|8.648914|5.647325|5.696023|4.156334|6.329614|6.505093|4.349710|5.248639|4.288309|0.208883|0.143038|0.188397|0.193795|0.302394|0.500000| |6.172525|6.866290|8.884483|17.501447|8.891521|6.784837|4.809789|8.973155|7.042681|7.047423|5.600291|4.211445|0.144576|0.134021|0.210104|0.138769|0.174592|0.216765|0.500000| |4.365555|6.202262|6.716573|8.809684|17.524816|8.892857|6.445520|6.928889|4.531708|5.884275|7.146217|6.022283|0.103009|0.108610|0.119302|0.147955|0.189575|0.136587|0.174930|0.500000| |4.638893|5.704920|5.672456|8.635784|17.577950|8.777245|6.841464|6.241564|4.323821|6.401558|5.156414|4.219929|0.104928|0.117064|0.139219|0.126638|0.138085|0.125226|0.219223|0.302342|0.500000| |4.565553|5.422963|4.241359|4.555890|6.847285|9.087303|17.693292|3.529007|2.846185|3.381218|3.346505|3.074617|0.101628|0.134033|0.122228|0.137352|0.109444|0.097349|0.119065|0.172381|0.196158|0.500000| |6.009339|6.822649|4.532204|4.239698|5.437156|9.084658|17.691398|3.210065|2.731882|2.909184|3.044017|2.816616|0.130063|0.200038|0.143266|0.189033|0.115298|0.106371|0.112374|0.134743|0.138150|0.289233|0.500000| |3.863709|4.083220|5.617971|6.938441|4.533879|3.752249|3.010121|8.780742|17.539663|6.888392|5.599646|4.236555|0.105020|0.088824|0.120277|0.095996|0.135714|0.173310|0.214672|0.112722|0.117368|0.077589|0.075047|0.500000| |3.066258|3.412731|4.630033|5.469892|3.992889|3.241626|2.665365|8.768719|17.569488|7.037344|7.013670|5.365350|0.083645|0.073026|0.090346|0.084393|0.126667|0.133722|0.143827|0.108419|0.102910|0.070102|0.066533|0.300996|0.500000| |3.871744|4.408907|6.788787|6.754512|4.461048|3.814920|3.018078|8.713707|17.595016|5.498847|7.045765|5.387677|0.108897|0.088369|0.110995|0.108328|0.184376|0.220085|0.169463|0.118130|0.107305|0.076393|0.076097|0.300795|0.302175|0.500000| |3.234931|3.787324|4.468316|6.773517|6.842980|4.438272|3.701307|8.713378|5.498513|17.591759|7.038027|5.383098|0.080272|0.080459|0.096845|0.090482|0.118506|0.107874|0.169923|0.191475|0.214972|0.105034|0.085435|0.140170|0.142933|0.122364|0.500000| |2.852282|3.222135|3.989322|5.471753|4.646936|3.429933|2.888138|8.765626|7.026155|17.569502|7.021702|5.373307|0.073833|0.070228|0.085366|0.078700|0.107786|0.103610|0.143783|0.129341|0.132002|0.079650|0.069726|0.171928|0.214998|0.142887|0.302144|0.500000| |3.441279|3.750890|4.529829|6.936534|5.630913|4.064798|3.358040|8.780746|6.897536|17.539811|5.599974|4.237314|0.086628|0.083654|0.108719|0.087427|0.112268|0.117542|0.214579|0.138205|0.171841|0.091940|0.079891|0.205194|0.172566|0.140218|0.300807|0.300976|0.500000| |2.660612|3.308130|4.049062|4.200006|4.050375|3.378906|2.897407|5.110404|4.275249|4.276458|8.485244|18.024854|0.070763|0.066778|0.071860|0.090146|0.136588|0.100095|0.095433|0.136785|0.098698|0.077935|0.072018|0.096166|0.119454|0.119859|0.119776|0.119621|0.096185|0.500000| 464.592536 -2499.403246 929.774141 -68.783894 -1173.820462 709.002773 -464.817689 2.000485 4010000000000003 41789DB9EFFFFFFA 4111813A44444440 4080280000000000 BFF0000000000000 40BA480000000000