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31.5179 15.2360 31.7651 53.7013 0.6238 0.6739 0.4383 1.4589 5.8193 3.0480 3.0644 0.7259 2.0965 0.8374 0.6815 5.4768 1.4260 0.3926 2.8248 4.7230 3.5350 3.1687 5.5459 3.3646 3.8321 2.1499 3.7467 7.2235 6.1980 5.0964 13.8389 3.0869 1.2798 4.7612 0.8536 7.3872 6.3624 1.8279 7.3239 3.3625 4.3375 7.5159 6.9788 10.4275 5.8545 14.8715 8.3651 2.1225 1.1243 3.0168 0.2940 5.6289 4.0634 3.2359 2.6682 12.5783 22.4971 3.5875 1.2243 2.1025 1.2459 4.2178 18.6352 23.3539 17.1598 14.4626 7.4370 7.1678 45.2914 100.1832 62.0037 103.5685 99.1647 103.7296 40.8233 25.9905 121.2233 57.6966 88.7770 47.1430 117.5769 30.9322 48.5233 48.4872 89.0028 95.3523 122.3474 31.8647 0.7470 0.7448 0.7183 0.6651 0.7425 0.7465 0.7486 0.7383 0.6885 0.5267 0.6063 0.2506 0.4757 0.7464 0.5330 0.1988 0.2944 0.3694 0.6437 0.7462 0.7172 0.6578 0.4444 0.5173 0.2633 0.4930 0.1524 0.7265 0.6742 0.6700 0.5856 0.7435 0.7123 0.2915 0.6696 0.4693 0.7468 0.3322 0.5407 0.6212 0.3753 0.6278 0.4162 0.5653 0.6980 0.7499 0.1827 0.4987 0.5679 0.7236 0.7088 0.6356 0.7337 0.7500 0.6846 0.7154 0.7496 0.7465 0.7490 0.7466 0.7092 0.7367 0.7497 0.7456 0.2086 0.2536 0.3047 0.4099 0.3129 0.0168 0.1407 0.0279 0.0080 0.0532 0.7495 0.7052 0.3500 0.6812 0.7391 0.6581 0.7283 0.4996 0.1695 0.2621 0.8552 0.8538 0.8361 0.7989 0.8522 0.8549 0.8563 0.8495 0.8155 0.6900 0.7549 0.4008 0.6447 0.8548 0.6954 0.3317 0.4549 0.5396 0.7833 0.8547 0.8353 0.7936 0.6153 0.6819 0.4169 0.6604 0.2645 0.8416 0.8054 0.8024 0.7386 0.8529 0.8320 0.4514 0.8021 0.6388 0.8550 0.4987 0.7019 0.7663 0.5458 0.7714 0.5878 0.7223 0.8221 0.8571 0.3090 0.6655 0.7244 0.8397 0.8296 0.7772 0.8464 0.8571 0.8127 0.8341 0.8569 0.8549 0.8565 0.8549 0.8299 0.8484 0.8570 0.8542 0.3452 0.4046 0.4670 0.5814 0.4766 0.0330 0.2467 0.0544 0.0159 0.1010 0.8568 0.8271 0.5185 0.8103 0.8500 0.7938 0.8428 0.6663 0.2898 0.4154 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 29 30 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 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 1.00783 1.00783 1270.09595 2935.19460 3992.88251 0.99921 -0.03956 0.00248 0.03956 0.99922 0.00148 -0.00254 -0.00138 1.00000 1 0.06819 0.02951 0.02169 1.42095 0.61486 0.45199 47.72 88.92 132.63 202.04 265.41 338.51 359.68 369.03 382.85 439.13 475.96 484.19 560.90 595.03 640.18 704.98 795.42 876.01 896.18 926.43 1136.73 1149.71 1150.43 1194.90 1246.17 1322.50 1331.36 1392.68 1448.40 1461.37 1507.67 1549.87 1573.42 1589.86 1626.02 1644.92 1684.88 1733.93 1759.05 1774.38 1807.69 1824.05 1844.02 1927.95 1964.13 2042.32 2073.63 2092.87 2102.38 2117.55 2141.73 2175.37 2185.18 2231.41 2246.65 2248.12 2260.53 2351.28 2359.80 2362.45 2362.99 2366.25 2379.15 2405.61 2659.41 3457.53 4509.88 4539.51 4591.86 4596.01 4608.69 4620.31 4631.22 4657.13 4682.28 4689.15 4721.56 4723.52 4727.48 4741.56 4752.28 4833.47 4889.89 5270.18 0.287603 0.299898 0.300842 0.248927 -464.523496 -464.511201 -464.510257 -464.562172 1.741238D-04 MUNgauss RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC(C#C)C(C)C1CC(C)C=C1 RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 27.189513 41.201406 11.754350 23.614062 5 6 5 |36.858105| |12.360446|36.858105| |7.841056|12.878862|36.858105| |5.575636|7.146539|16.038524|36.858105| |7.289922|12.198844|7.537172|5.312974|36.858105| |6.578750|7.463274|4.960032|3.841212|12.400556|36.858105| |4.836641|7.404888|5.908807|4.627649|12.307074|7.549630|36.858105| |4.074491|6.046109|6.162475|5.309746|7.229295|4.818542|12.309566|36.858105| |3.103953|4.113573|4.124309|3.803646|4.946959|3.870534|7.721703|12.353714|36.858105| |2.665642|3.369067|3.601823|3.556120|3.832808|3.088101|5.015892|7.402407|12.465156|36.858105| |3.060893|3.918570|3.676432|3.302803|5.201985|4.381290|8.069619|8.056322|12.612052|7.445827|36.858105| |3.673945|4.806889|4.158031|3.543676|7.334572|6.232718|12.521090|8.053349|8.101818|5.286662|14.448263|36.858105| |17.598067|8.717065|5.629747|4.288943|6.521911|7.179604|4.554505|3.677262|2.909380|2.472413|2.942906|3.578437|0.500000| |17.558830|8.735936|6.915151|5.337121|6.676844|6.210909|4.384863|3.762237|2.935049|2.581216|2.947020|3.517798|0.300598|0.500000| |17.582600|8.813208|7.376388|5.710776|5.390706|4.826765|4.040968|3.642341|2.824001|2.480075|2.713732|3.138663|0.302110|0.301991|0.500000| |8.926582|17.510468|9.150368|5.999847|8.835219|6.453290|7.241833|5.988681|4.150720|3.319240|3.852854|4.632747|0.215951|0.173663|0.212783|0.500000| |4.344786|5.117923|8.487500|18.026757|4.161055|3.187598|3.803794|4.476531|3.440175|3.390630|2.967002|3.081635|0.097404|0.119068|0.126401|0.126286|0.500000| |6.330934|8.825020|7.278595|5.524955|17.516073|8.906927|8.835869|6.645383|4.761993|3.923179|5.071163|6.735578|0.150827|0.184479|0.135273|0.175459|0.122294|0.500000| |6.186601|6.800370|4.494854|3.517987|8.735129|17.519689|6.773724|4.446782|3.651317|2.887898|4.039130|5.516101|0.207665|0.149283|0.131951|0.188450|0.081856|0.173247|0.500000| |4.831883|5.439676|4.085508|3.332444|8.759269|17.606091|6.967601|4.540387|3.915902|3.129023|4.784794|7.115865|0.142974|0.132903|0.105694|0.135965|0.079101|0.211631|0.302316|0.500000| |7.328195|6.742736|4.701371|3.716541|8.720102|17.598567|5.473026|3.974163|3.250901|2.716419|3.591504|4.729315|0.232047|0.212455|0.144435|0.154995|0.086492|0.214098|0.301548|0.304663|0.500000| |4.691842|6.854713|5.214722|4.118852|8.933995|7.018035|17.434053|8.791621|6.504674|4.333678|6.552069|8.954549|0.128915|0.112944|0.111281|0.219264|0.095265|0.174711|0.206996|0.174709|0.141859|0.500000| |4.096548|6.094760|6.569986|5.769659|6.095095|4.265994|8.612495|17.584796|8.657357|6.201360|5.780764|5.769800|0.101978|0.101738|0.105768|0.182932|0.134787|0.150142|0.114576|0.108084|0.100472|0.218979|0.500000| |4.132772|5.988410|6.904107|6.297911|7.014333|4.572368|8.823122|17.574163|8.867432|7.276504|6.681829|6.682207|0.100181|0.110327|0.102863|0.150162|0.147817|0.208033|0.112230|0.119750|0.109473|0.175032|0.303225|0.500000| |2.884711|3.744009|3.686553|3.406364|4.279245|3.518029|6.451858|8.778114|17.462089|8.926022|8.952767|6.507842|0.076414|0.074533|0.074034|0.109935|0.086327|0.110090|0.096148|0.098071|0.082442|0.175101|0.219776|0.175538|0.500000| |2.709320|3.385990|3.690222|3.701155|3.910670|3.128288|4.815046|6.726811|8.786893|17.538589|6.786898|5.149341|0.069085|0.074465|0.069609|0.089489|0.098963|0.117034|0.079212|0.088603|0.077560|0.111112|0.151206|0.214265|0.173658|0.500000| |2.343023|2.870748|2.998300|2.956574|3.259023|2.753198|4.162915|5.420052|8.769526|17.533463|6.662858|4.644626|0.061327|0.063240|0.060810|0.079278|0.079119|0.092053|0.072379|0.078818|0.067783|0.103982|0.131905|0.144486|0.214395|0.301175|0.500000| |2.610472|3.286179|3.645937|3.724426|3.531432|2.835875|4.442230|6.706325|8.783435|17.538345|5.457467|4.315271|0.066707|0.069689|0.068813|0.091146|0.101136|0.099340|0.074637|0.077980|0.070249|0.110478|0.178338|0.186071|0.212701|0.301156|0.301685|0.500000| |2.637685|3.227651|3.062923|2.816877|4.117649|3.697134|5.605376|5.609711|8.353955|6.579752|17.695184|8.957039|0.071185|0.071451|0.065710|0.088148|0.071856|0.114194|0.095680|0.114738|0.086989|0.136195|0.122994|0.139731|0.193891|0.170717|0.188581|0.134660|0.500000| |3.512182|4.300427|3.634166|3.114130|6.496320|6.673934|8.291622|5.604374|5.632580|4.179262|9.005246|17.737989|0.097922|0.095128|0.082653|0.113955|0.075943|0.169511|0.161608|0.248254|0.140906|0.192932|0.122659|0.139571|0.135730|0.116018|0.106904|0.097401|0.208703|0.500000| 464.578326 -2470.340802 915.323696 -68.781404 -1159.220183 694.409082 -464.811101 2.000501 4010000000000001 4179F29B7FFFFFFC 411273A1C71C71C4 4076C00000000000 C000000000000000 40BA480000000000