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1.37796 0.95878 0.82481 11.08 180.03 233.98 283.85 311.79 338.07 397.00 453.72 470.20 556.73 627.77 653.17 708.39 743.64 794.35 850.12 870.22 920.78 978.93 1074.27 1117.31 1163.19 1199.28 1214.12 1349.48 1422.06 1432.86 1466.03 1472.61 1485.30 1513.27 1520.06 1542.56 1565.64 1567.36 1632.54 1656.80 1669.71 1701.60 1731.29 1817.71 1864.73 1881.02 1893.72 1997.42 2023.25 2059.13 2067.31 2124.03 2244.87 2255.67 2269.30 2297.75 2345.81 2353.89 2363.36 2364.15 2379.19 2400.93 2570.60 2638.74 2704.50 4607.45 4616.41 4621.29 4685.64 4697.62 4707.78 4711.40 4726.95 4792.78 4794.15 4814.95 4872.69 4875.11 4912.89 4916.71 4958.65 0.263021 0.273973 0.274917 0.225517 -463.360881 -463.349929 -463.348985 -463.398386 1.656918D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(=C)C12C=CC(C=C1)C2(C)C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 29.420951 23.332042 19.048998 23.559200 7 6 7 |36.858105| |12.577624|36.858105| |7.750767|14.415255|36.858105| |7.439419|12.568327|7.576136|36.858105| |6.043781|7.382893|5.264542|12.293013|36.858105| |4.339040|5.176736|4.129697|8.202196|14.478020|36.858105| |4.025341|5.096052|4.233918|8.490389|8.306000|12.430549|36.858105| |4.351818|5.174423|4.116697|8.202444|6.844082|7.772181|12.433831|36.858105| |6.078174|7.376361|5.238005|12.293603|7.759774|6.843115|8.306864|14.477918|36.858105| |4.684833|6.962885|6.050181|11.936464|8.006903|8.019080|12.114717|8.017596|8.006288|36.858105| |3.972894|5.575301|5.503168|7.135520|4.970079|5.006594|7.335086|6.555058|6.478216|12.382448|36.858105| |3.960416|5.571869|5.526193|7.129871|6.477948|6.561091|7.340371|5.007160|4.968669|12.378290|7.732718|36.858105| |17.545888|8.806101|6.005551|6.677724|5.361868|4.098888|3.942208|4.609170|6.693707|4.355934|3.853117|3.536719|0.500000| |17.545931|8.803448|5.970581|6.737356|6.710936|4.628012|3.968743|4.160620|5.479475|4.365049|3.551549|3.828623|0.303505|0.500000| 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|3.631749|4.075078|3.389868|5.639018|5.081732|5.859606|8.208246|17.742884|8.860126|5.686712|5.263620|4.012021|0.109317|0.097226|0.084544|0.092997|0.080573|0.113422|0.137726|0.200280|0.500000| |6.406485|6.699405|4.885784|8.175653|5.842248|5.077952|5.689330|8.876017|17.753824|5.679488|5.188778|3.971937|0.226358|0.153478|0.136385|0.120706|0.115037|0.137014|0.113419|0.123961|0.201088|0.500000| |3.998401|5.312504|5.018806|6.638586|4.575486|4.571442|6.627426|7.339538|7.366582|8.642092|17.658155|5.533511|0.113159|0.097597|0.096881|0.153230|0.112360|0.103145|0.103060|0.161597|0.169865|0.171014|0.500000| |3.980166|5.690089|6.390366|6.198602|4.380861|4.184952|5.381212|4.943141|5.277937|8.742039|17.581663|7.154762|0.104719|0.096763|0.100432|0.238124|0.137629|0.102082|0.095818|0.134326|0.114651|0.126035|0.302703|0.500000| 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