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0.8166 0.2075 0.8437 0.5182 0.8329 0.8542 0.6551 0.5609 0.7268 0.7993 0.6264 0.2393 0.8210 0.1588 0.8523 0.6718 0.4618 0.8544 0.3079 0.7831 0.8542 0.8053 0.6275 0.5461 0.4635 0.6875 0.7795 0.8299 0.6369 0.7634 0.7333 0.8417 0.5935 0.7412 0.8559 0.8483 0.8153 0.1721 0.5431 0.8516 0.2162 0.6063 0.7925 0.6277 0.8479 0.8191 0.6235 0.4452 0.7831 0.8489 0.8571 0.1159 0.4457 0.2942 0.8404 0.2386 0.5576 0.7931 0.4017 0.5315 0.3784 0.8358 0.4068 0.2164 0.3158 0.8343 0.4792 0.2958 0.7161 0.7152 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 1317.74174 2473.66865 3022.84077 0.99994 0.00881 -0.00597 -0.00873 0.99986 0.01407 0.00609 -0.01401 0.99988 1 0.06573 0.03501 0.02865 1.36957 0.72958 0.59703 85.30 93.38 122.15 217.60 282.64 349.55 394.85 486.85 525.08 571.11 619.85 691.66 738.37 768.40 836.82 913.79 1037.51 1116.07 1142.91 1187.02 1305.60 1332.35 1350.57 1423.52 1439.68 1464.35 1481.08 1528.61 1543.52 1544.21 1559.12 1583.34 1611.12 1634.84 1663.87 1674.86 1704.24 1738.72 1801.14 1819.86 1873.67 1880.27 1919.29 1951.03 1974.42 2010.17 2053.08 2074.90 2077.44 2113.74 2134.16 2148.00 2190.11 2212.59 2293.74 2316.25 2346.27 2348.98 2376.16 2687.44 2689.35 2696.46 4575.83 4584.03 4625.95 4628.31 4641.69 4652.54 4702.73 4723.78 4778.37 4780.41 4800.59 4810.00 4831.73 4848.31 4893.85 4895.79 0.265263 0.275944 0.276889 0.228382 -463.373739 -463.363058 -463.362114 -463.410621 1.626933D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: C=CCC12CC(C=CC1)C2C=C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 35.350715 24.542766 17.263106 24.649808 7 6 7 |36.858105| |14.440151|36.858105| |7.602458|12.641424|36.858105| |5.356823|7.453523|12.448337|36.858105| |4.954110|5.827827|7.182034|12.299098|36.858105| |3.619544|4.219829|5.391686|8.975673|12.305314|36.858105| |3.188081|3.769428|4.480889|6.995082|7.690733|12.580845|36.858105| |3.408395|4.219896|4.890022|7.563469|6.759542|7.842901|14.434408|36.858105| |4.411744|6.084273|7.421856|12.348003|7.572831|6.898529|7.797852|12.598222|36.858105| |3.923741|4.804744|7.244203|12.186450|8.973650|12.237006|7.577086|6.639950|7.476474|36.858105| |3.189011|3.864023|5.411652|7.119319|5.365250|7.121167|6.212287|5.872989|6.181113|12.720524|36.858105| |2.877001|3.370505|4.572908|5.144592|4.133673|5.024437|4.382538|4.182392|4.460876|7.651527|14.425263|36.858105| |17.687270|9.080216|6.885855|4.996193|4.877667|3.601959|3.054600|3.143400|3.909042|3.917944|3.145889|2.894420|0.500000| |17.709276|9.093611|5.461978|4.277131|4.091073|3.108180|2.836671|3.053475|3.812369|3.263146|2.740909|2.492421|0.289185|0.500000| |9.228125|17.666540|8.610865|6.434776|5.036836|3.857200|3.686608|4.349522|6.397490|4.266003|3.615200|3.132511|0.174071|0.220543|0.500000| |5.908565|8.932480|17.487327|8.894850|5.374394|4.614385|4.067079|4.562290|6.840608|6.473133|5.663173|4.989701|0.148876|0.128380|0.209755|0.500000| |7.281606|8.972782|17.537646|8.902010|6.650536|5.123468|4.011151|4.092767|5.464388|6.906386|5.089073|4.581711|0.217633|0.143487|0.172379|0.303232|0.500000| |5.249253|5.641668|6.825955|8.700348|17.553897|8.656843|5.546595|4.899029|5.501740|7.501609|4.719547|3.905337|0.155815|0.117841|0.128096|0.140034|0.203895|0.500000| |4.871904|5.529893|5.822758|8.383452|17.585731|8.419988|7.100282|6.643438|6.988299|6.116444|4.281073|3.406695|0.128418|0.117208|0.140456|0.126096|0.145674|0.298805|0.500000| |3.169555|3.524333|4.321161|6.111900|8.363442|17.595993|8.745234|5.692406|4.959797|8.378308|5.882382|4.586511|0.089921|0.076857|0.089387|0.105135|0.120522|0.206698|0.182021|0.500000| |2.727125|3.120632|3.580893|5.026477|5.659563|8.450351|17.698855|9.068801|5.524804|5.599833|5.057832|3.836662|0.073288|0.068762|0.085432|0.092130|0.091676|0.124855|0.153561|0.213696|0.500000| |2.995722|3.625248|3.981985|5.418422|4.967958|5.539472|9.064414|17.689538|8.510486|4.894104|4.719787|3.591424|0.076319|0.076647|0.107330|0.106739|0.094052|0.107630|0.142546|0.124044|0.214517|0.500000| |4.858977|6.796752|6.784459|8.784535|6.621704|5.407960|6.030055|8.919630|17.517622|5.464515|4.589840|3.592495|0.113697|0.120244|0.223281|0.169038|0.138945|0.140277|0.194105|0.115602|0.129291|0.205658|0.500000| |4.000280|5.495070|6.808837|8.770430|5.505622|5.410993|6.027975|8.874043|17.485962|6.550292|6.463618|4.792968|0.098755|0.097218|0.165649|0.205617|0.140763|0.122600|0.139513|0.115659|0.129232|0.204130|0.303923|0.500000| |3.988786|4.640416|6.982343|8.835176|7.759013|8.815574|5.536380|4.869778|5.495046|17.540635|9.018755|7.361676|0.116310|0.090929|0.109818|0.169930|0.219204|0.222012|0.149587|0.210596|0.124454|0.106777|0.123239|0.138777|0.500000| |2.935951|3.568254|4.678964|6.217958|4.824675|6.412018|6.806893|6.866062|6.530111|8.631356|17.698364|9.213118|0.078790|0.071606|0.096610|0.137351|0.117216|0.113888|0.113286|0.146717|0.156650|0.158289|0.132633|0.199875|0.172722|0.500000| |2.946731|3.366766|4.581781|4.821865|4.016460|4.645084|3.841151|3.618689|3.941081|6.929292|9.067754|17.685105|0.084490|0.070347|0.084689|0.136338|0.136565|0.110938|0.091277|0.121927|0.094193|0.086520|0.091187|0.114081|0.220845|0.173892|0.500000| |2.528336|2.929255|3.770134|4.129381|3.408486|4.064936|3.796930|3.708126|3.852400|5.484050|9.089444|17.707226|0.070097|0.062014|0.077435|0.116216|0.103337|0.089285|0.081049|0.105196|0.095723|0.092303|0.088486|0.118262|0.144545|0.220019|0.289334|0.500000| 463.418502 -2475.162920 918.171057 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