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0.8561 0.8405 0.4259 0.8558 0.4005 0.8560 0.8321 0.7698 0.0723 0.8162 0.5036 0.5725 0.8528 0.2256 0.0750 0.7453 0.3248 0.8571 0.7943 0.8514 0.8330 0.4250 0.8558 0.5402 0.7762 0.7487 0.8298 0.8558 0.8038 0.7207 0.8556 0.8155 0.7851 0.8567 0.8200 0.8546 0.7344 0.8500 0.7283 0.8385 0.8340 0.4470 0.8212 0.5828 0.8564 0.8387 0.8512 0.8398 0.8567 0.3376 0.3706 0.4374 0.1723 0.6074 0.5163 0.7107 0.2357 0.2027 0.8126 0.8497 0.8566 0.8496 0.2291 0.8364 0.7792 0.2038 0.8457 0.4012 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 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 1016.49285 2777.16331 3207.20228 0.99997 0.00815 0.00016 -0.00815 0.99996 0.00376 -0.00013 -0.00376 0.99999 1 0.08521 0.03119 0.02701 1.77546 0.64985 0.56272 47.69 125.33 181.30 227.77 277.50 400.07 447.13 488.38 572.38 614.71 638.49 710.05 818.58 848.71 921.29 1103.18 1132.04 1156.09 1176.31 1190.04 1204.19 1230.10 1253.12 1280.08 1344.05 1387.62 1446.32 1457.35 1507.07 1508.87 1513.16 1519.87 1553.61 1588.35 1618.22 1662.53 1723.25 1785.47 1829.24 1831.38 1886.43 1952.44 2001.40 2002.19 2018.04 2030.06 2068.55 2071.15 2111.11 2118.31 2134.16 2161.80 2179.72 2273.55 2347.60 2349.59 2366.59 2369.52 2381.70 2416.52 2659.34 3454.39 4606.43 4612.34 4616.37 4621.59 4636.93 4649.58 4662.54 4666.69 4673.29 4675.66 4694.18 4702.28 4720.23 4809.99 4930.04 5271.19 0.266367 0.276704 0.277648 0.229813 -463.381494 -463.371158 -463.370214 -463.418049 1.604394D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: C=C(CC12CCC(CC1)C2)C#C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 37.950622 22.182715 15.703800 23.645370 7 6 7 |36.858105| |14.377939|36.858105| |7.626544|12.546460|36.858105| |5.421318|7.362770|12.430056|36.858105| |5.273596|6.016337|7.343935|12.324556|36.858105| |3.688570|4.105302|4.975213|7.812663|12.251221|36.858105| |3.357058|3.933424|5.108589|8.389115|7.860337|12.379222|36.858105| |3.323882|4.050654|4.957687|7.811991|6.474235|7.624264|12.385134|36.858105| |4.345787|5.848539|7.284724|12.313994|7.630335|6.475376|7.858888|12.248769|36.858105| |3.942508|4.805563|7.362191|12.350277|8.005947|8.008826|12.420026|8.015301|8.005087|36.858105| |7.952018|13.164297|7.506249|5.753869|4.708571|3.535199|3.513037|3.919526|5.756398|4.032954|36.858105| |5.460329|7.227735|5.296589|4.541787|3.828141|3.074431|3.113842|3.600255|5.025978|3.431253|16.026014|36.858105| |17.733459|9.074377|5.464648|4.291163|4.289851|3.180399|2.896659|2.929368|3.727433|3.266189|7.254107|5.470683|0.500000| |17.717572|9.095737|6.985615|5.174456|5.341499|3.765466|3.350602|3.162939|3.938778|3.980579|5.622468|4.210863|0.288611|0.500000| 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|2.840626|3.234222|4.056673|5.763917|5.606413|8.613380|17.576200|8.615016|5.605042|8.518291|2.941110|2.666436|0.069355|0.079596|0.106374|0.107519|0.131955|0.126491|0.214230|0.196502|0.500000| |2.931951|3.551912|4.323612|6.008938|4.836765|5.522448|8.763734|17.549085|8.693179|6.785419|3.532165|3.343800|0.072661|0.077546|0.121696|0.103607|0.108366|0.121396|0.123327|0.144357|0.214255|0.500000| |3.062510|3.608116|4.105248|5.930983|5.755237|7.085159|8.691544|17.556799|8.604062|5.713247|3.577412|3.371244|0.076840|0.080776|0.106926|0.098940|0.121308|0.155325|0.144350|0.218575|0.196579|0.302998|0.500000| |4.529300|5.980173|6.241860|8.667884|7.099028|5.765460|5.968365|8.611837|17.589491|5.713065|6.403590|5.755776|0.111518|0.110202|0.155129|0.132085|0.144470|0.219190|0.121483|0.155676|0.126570|0.180185|0.221083|0.500000| |4.079575|5.609474|6.926558|8.744059|5.523603|4.833938|6.022043|8.691141|17.555531|6.760237|5.995695|5.497096|0.098585|0.101294|0.208550|0.141768|0.123232|0.144592|0.108330|0.121394|0.131833|0.227011|0.180253|0.303777|0.500000| |3.552890|4.383357|6.553170|8.632185|5.638104|5.637910|8.643036|7.203012|7.194220|17.529484|3.866822|3.381243|0.083267|0.097890|0.194199|0.166529|0.138141|0.124490|0.138269|0.124449|0.199730|0.199395|0.142459|0.142415|0.198452|0.500000| |3.857295|4.431943|6.583200|8.633732|7.194277|7.195116|8.642919|5.640475|5.637383|17.526958|3.593674|3.046826|0.088363|0.113654|0.163347|0.199760|0.198674|0.142397|0.198953|0.142361|0.199761|0.138415|0.124452|0.124488|0.138079|0.299841|0.500000| |4.232868|5.159159|4.147695|3.745115|3.238521|2.718889|2.780095|3.253664|4.282334|2.982860|8.483693|18.026159|0.120984|0.095318|0.119078|0.095355|0.082023|0.097440|0.066508|0.073509|0.067465|0.086007|0.086418|0.135713|0.131860|0.082854|0.073909|0.500000| 463.421765 -2473.736895 917.500958 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