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1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1240.43190 2622.36934 2822.54688 0.99983 -0.01051 0.01515 0.01045 0.99994 0.00433 -0.01519 -0.00417 0.99988 1 0.06983 0.03303 0.03069 1.45493 0.68821 0.63940 101.73 123.10 208.69 234.89 289.11 317.46 343.25 348.99 375.91 420.20 432.59 484.92 521.80 596.28 621.19 678.87 815.72 834.70 874.99 1027.30 1044.80 1109.69 1192.86 1249.62 1322.46 1376.16 1421.23 1478.74 1508.39 1539.40 1587.81 1596.71 1644.82 1691.38 1702.09 1706.80 1710.38 1793.16 1808.20 1836.55 1885.16 1939.73 1977.80 2017.86 2099.23 2120.05 2143.75 2147.46 2195.00 2226.39 2234.57 2249.26 2252.33 2256.50 2262.76 2290.25 2332.79 2345.04 2363.14 2365.97 2368.90 2371.58 2372.43 2382.09 2696.38 2749.22 4564.68 4586.58 4593.30 4604.70 4607.60 4626.23 4630.75 4645.38 4685.47 4688.79 4696.70 4704.47 4708.96 4711.92 4750.24 4762.67 4807.23 5422.91 0.290424 0.302487 0.303431 0.253132 -497.736095 -497.724032 -497.723088 -497.773387 1.687037D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CCN(C=N)C(C)=CC1C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 22.176556 19.488604 35.829907 24.925287 7 6 7 6 1 |36.858105| |12.416050|36.858105| |7.591895|12.418353|36.858105| |4.881194|7.378088|12.473614|36.858105| |4.157237|6.044719|7.593008|13.121091|53.358707| |3.467777|4.520443|5.669487|7.811225|19.018040|36.858105| |3.027798|3.776078|4.308133|5.267509|11.177790|15.128560|53.358707| |4.054029|5.925021|5.866708|7.697239|18.153188|7.829207|9.188962|36.858105| |3.101914|4.103453|4.107208|5.316229|10.452151|6.127281|8.217211|12.641332|36.858105| |4.875613|7.406630|5.926922|6.274531|10.808468|5.539514|6.879022|14.413132|7.653867|36.858105| |7.468644|12.294561|7.321550|5.996487|8.620421|4.819395|5.858460|7.450468|4.831537|12.533770|36.858105| |6.048654|7.323157|5.998924|4.952587|7.585315|4.933463|6.367626|5.877695|4.147786|7.579516|12.379977|36.858105| |17.541485|8.783657|6.896260|4.592993|5.081946|3.152385|3.718441|3.552591|2.816810|4.052689|5.459603|4.561915|0.500000| |17.542809|8.745554|5.495352|4.021249|4.922921|3.054212|3.745824|3.725694|2.937828|4.646969|6.961700|5.599124|0.301928|0.500000| |17.554272|8.714675|6.902146|4.492978|5.392017|3.472781|4.175386|3.751517|2.897951|4.374360|6.564093|6.484423|0.302488|0.301607|0.500000| |8.968002|17.489611|8.958353|6.898625|7.513255|4.055014|4.654978|5.745382|4.184679|7.084153|8.967032|5.455986|0.218354|0.211450|0.173701|0.500000| |7.195971|8.898824|17.500601|8.964146|7.614650|4.522581|4.840910|4.532187|3.456729|4.559027|5.421447|4.600472|0.216012|0.144273|0.178992|0.215287|0.500000| |6.838212|8.796685|17.519725|8.876180|9.416638|5.973514|6.251376|5.228428|3.759661|5.233116|6.625823|6.616304|0.167062|0.140206|0.203799|0.174237|0.303921|0.500000| |4.577443|6.797096|8.851646|17.560768|12.548687|5.881631|5.972018|7.267011|5.467159|6.081078|5.469085|4.246772|0.123537|0.108472|0.111803|0.208315|0.213436|0.173854|0.500000| |4.106460|5.451032|8.889680|17.559377|12.565693|7.540814|6.851754|5.706118|4.484014|4.685149|4.551571|4.089744|0.111692|0.094960|0.109045|0.142659|0.221686|0.213223|0.303928|0.500000| |3.332305|4.173985|5.609262|7.558385|12.723654|17.576915|12.558141|5.675412|4.703450|4.416322|4.129033|4.250002|0.086449|0.080341|0.093959|0.104192|0.130978|0.170207|0.155221|0.245972|0.500000| |2.719810|3.261291|3.757570|4.435022|8.232284|10.221687|25.882283|4.998998|4.683521|4.010249|3.595225|3.985192|0.069150|0.068802|0.077646|0.082328|0.089212|0.113691|0.104000|0.124521|0.239723|0.500000| |2.793117|3.561561|3.675197|4.659176|9.333884|6.560375|10.070003|8.897741|17.610188|5.957170|4.179546|3.895254|0.070659|0.073345|0.074365|0.097694|0.086738|0.097554|0.126118|0.115389|0.136900|0.157001|0.500000| 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|5.207857|6.475533|6.429733|5.551380|9.004728|6.326569|8.045243|6.193874|4.323594|6.797153|8.703757|17.599725|0.115966|0.127224|0.158680|0.136427|0.133360|0.217778|0.124204|0.130091|0.148975|0.138139|0.116765|0.108093|0.102697|0.144829|0.173960|0.500000| |6.769800|6.721268|5.492910|4.263436|6.040889|4.057241|5.216451|4.476121|3.371506|5.495722|8.715909|17.553746|0.137784|0.176116|0.228741|0.138739|0.124308|0.174429|0.103110|0.101638|0.102617|0.094839|0.088696|0.089377|0.082744|0.129526|0.213614|0.300690|0.500000| |4.679778|5.409936|4.550379|4.084705|6.530341|4.428474|6.162668|5.440523|4.119226|7.004684|8.813819|17.563564|0.103096|0.128494|0.136109|0.123778|0.102079|0.135054|0.100965|0.096256|0.104421|0.107704|0.109826|0.111882|0.095309|0.171444|0.218064|0.303680|0.302210|0.500000| 497.626348 -2681.460880 997.164363 -71.704490 -1258.374659 760.348140 -498.026519 2.000804 4010000000000000 4182143ADFFFFFFC 41192746C8590B1C 40ABA80000000001 BCD0000000000000 4110693C00000000