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0.7107 0.7302 0.8569 0.6563 0.7963 0.7177 0.8333 0.8552 0.6207 0.6089 0.6737 0.5969 0.3793 0.0117 0.7957 0.8489 0.5798 0.7907 0.5708 0.7861 0.8517 0.8359 0.8086 0.7456 0.8072 0.8534 0.8226 0.8531 0.8176 0.7914 0.5043 0.3821 0.8374 0.8566 0.1802 0.8491 0.6631 0.4988 0.7974 0.8410 0.8542 0.6546 0.6463 0.7636 0.8120 0.8559 0.8571 0.8570 0.7265 0.8040 0.8490 0.8571 0.7596 0.3500 0.4697 0.3357 0.2035 0.0191 0.8554 0.0620 0.5956 0.8051 0.8144 0.1271 0.8476 0.8569 0.8564 0.8497 0.8539 0.8571 0.4500 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 1188.13339 2677.28547 3004.77901 0.99998 -0.00559 0.00138 0.00559 0.99998 -0.00158 -0.00137 0.00159 1.00000 1 0.07290 0.03235 0.02883 1.51897 0.67409 0.60062 10.45 115.61 132.61 198.57 299.81 318.50 347.06 384.79 432.67 471.65 519.16 544.02 594.83 634.10 783.30 802.72 834.80 891.67 961.27 998.81 1134.53 1268.43 1295.85 1302.07 1378.20 1448.11 1462.43 1508.32 1567.80 1592.01 1640.11 1656.02 1675.20 1676.04 1693.05 1704.71 1725.19 1776.03 1795.83 1844.06 1918.70 1935.29 1975.00 2018.22 2041.52 2095.56 2162.55 2174.55 2211.77 2250.88 2256.51 2258.58 2335.13 2340.15 2340.43 2349.78 2352.70 2355.76 2374.96 2378.01 2718.26 3672.49 4578.32 4602.24 4608.38 4610.86 4618.55 4636.64 4656.60 4676.09 4679.22 4685.29 4713.03 4713.22 4717.42 4737.31 4741.73 4807.52 0.263985 0.275674 0.276618 0.224748 -463.374577 -463.362887 -463.361943 -463.413814 1.739762D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC#CC12CC(CC=C1C)C2C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 36.845316 22.684732 18.116656 24.739903 7 6 7 |36.858105| |12.965891|36.858105| |7.166069|16.020202|36.858105| |4.618718|7.174053|12.988993|36.858105| |3.781055|5.218161|7.342833|12.243223|36.858105| |3.152290|4.132538|5.486338|8.972146|12.338181|36.858105| |2.758559|3.504059|4.485055|6.847002|7.580409|12.438783|36.858105| |3.033577|3.925022|5.116888|7.825173|6.798798|7.648088|12.614196|36.858105| |3.813416|5.290830|7.521551|12.401118|7.646789|6.989359|7.730436|14.398867|36.858105| |4.003185|5.269156|6.544784|7.230896|5.058069|4.516595|4.908845|7.650666|12.665422|36.858105| |3.793991|5.236946|7.356226|12.176998|8.986608|12.294173|7.479019|6.658645|7.519935|5.008411|36.858105| |3.353732|4.316006|5.429967|7.063777|5.331246|7.068230|6.108834|5.824327|6.143708|4.626728|12.540579|36.858105| |17.567330|9.015022|5.939581|4.114635|3.319464|2.860694|2.589220|2.906517|3.636627|4.040801|3.429083|3.175904|0.500000| |17.567191|9.015237|5.940181|4.121523|3.597490|2.934176|2.587783|2.826095|3.480001|3.656002|3.360518|2.928205|0.301331|0.500000| 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|2.697322|3.348599|4.123849|5.532924|4.988469|5.459711|8.531353|17.679331|9.104866|6.993046|4.904046|4.691731|0.073255|0.070477|0.068277|0.108018|0.143550|0.121366|0.204680|0.204871|0.500000| |3.293118|4.060844|4.780353|5.377685|4.217926|3.969506|4.622055|7.286288|8.896016|17.573738|4.172627|4.042729|0.093587|0.085253|0.079667|0.097108|0.120124|0.090304|0.114304|0.113969|0.221069|0.500000| |4.391806|5.701216|6.685199|6.525908|4.929758|4.077110|4.230120|5.943705|8.859418|17.546982|4.387667|3.879347|0.122644|0.115285|0.100013|0.115702|0.142065|0.092253|0.100309|0.105904|0.151988|0.300569|0.500000| |4.369315|5.665971|6.643765|6.514655|4.409571|4.078778|4.238608|5.946634|8.864098|17.543838|4.887102|4.841294|0.127619|0.106240|0.103179|0.104988|0.115952|0.092235|0.106521|0.100211|0.151994|0.300603|0.303515|0.500000| |3.998437|5.406082|7.065787|8.861515|7.806799|8.867147|5.499770|4.886500|5.520095|4.125534|17.549507|8.944220|0.097385|0.097984|0.111051|0.223691|0.150236|0.212486|0.138570|0.123562|0.107036|0.096540|0.105634|0.114550|0.500000| |3.072752|3.889280|4.843449|6.400415|4.876922|6.399123|6.717517|6.962636|6.782387|5.121691|8.742149|17.600700|0.082757|0.075518|0.081757|0.114839|0.114532|0.144791|0.207618|0.135373|0.159953|0.129296|0.113529|0.147212|0.173327|0.500000| |3.707610|4.709152|5.637991|6.303926|4.571037|5.313207|4.652801|4.775895|5.423478|4.523038|8.855501|17.534520|0.098916|0.087197|0.102103|0.116938|0.103899|0.126559|0.131300|0.102362|0.111648|0.108186|0.106737|0.140761|0.215590|0.301689|0.500000| |2.919573|3.590434|4.296862|5.301754|4.564950|6.284793|5.419075|4.734817|4.679284|3.683506|8.856431|17.525861|0.076706|0.071958|0.081068|0.116732|0.103658|0.163273|0.168966|0.117563|0.110889|0.092643|0.088644|0.105584|0.214954|0.301343|0.301777|0.500000| 463.413221 -2468.616020 914.953702 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