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21.1450 24.3275 31.7461 28.1816 1.5054 3.0044 0.5669 0.6715 2.9279 0.0749 0.2836 0.1916 3.5298 0.6065 5.5701 2.1851 1.9712 2.0535 2.5065 2.6875 7.7539 6.8740 3.4665 7.9620 7.6695 9.9951 6.1976 8.3794 5.2738 5.7819 2.7343 11.8406 6.5571 7.0900 4.8795 2.6777 1.8924 4.9335 0.8766 4.2866 7.1478 8.3690 6.7429 16.4261 5.9766 5.8673 2.9631 6.7136 1.3328 4.3140 1.9709 9.1923 7.5086 13.8546 16.5570 11.0338 5.3528 4.0138 2.7895 20.8171 1.2557 6.4855 15.4804 14.2263 24.6747 17.7949 17.5070 4.0295 7.6284 125.8675 59.6400 76.0581 167.5254 63.5961 5.8201 124.0981 122.7261 108.6519 83.6335 77.3180 56.0508 53.0117 93.3085 75.8331 47.5511 78.6287 135.9508 43.6078 0.7454 0.7450 0.7479 0.6865 0.7346 0.5795 0.7136 0.6837 0.1448 0.6668 0.2986 0.4805 0.3527 0.1813 0.4922 0.6143 0.2577 0.4580 0.0810 0.3633 0.5687 0.1642 0.5795 0.3013 0.3306 0.7385 0.5562 0.6898 0.6581 0.4718 0.6396 0.6411 0.7406 0.3805 0.7243 0.6710 0.7363 0.5236 0.7447 0.0764 0.7494 0.3737 0.5761 0.6355 0.6757 0.6861 0.6715 0.6324 0.2765 0.3232 0.3143 0.7421 0.6637 0.7163 0.6532 0.3304 0.7482 0.6950 0.7310 0.7350 0.7499 0.7121 0.6867 0.6245 0.6552 0.2906 0.6040 0.0349 0.0259 0.4396 0.6326 0.1340 0.3516 0.1473 0.7492 0.6898 0.7396 0.2213 0.7414 0.7468 0.2931 0.5635 0.1445 0.2798 0.8541 0.8539 0.8557 0.8141 0.8470 0.7338 0.8329 0.8122 0.2529 0.8001 0.4598 0.6491 0.5215 0.3069 0.6597 0.7611 0.4098 0.6282 0.1499 0.5330 0.7251 0.2820 0.7337 0.4631 0.4969 0.8496 0.7148 0.8164 0.7938 0.6411 0.7802 0.7813 0.8509 0.5512 0.8401 0.8031 0.8481 0.6873 0.8537 0.1419 0.8567 0.5440 0.7310 0.7772 0.8065 0.8138 0.8035 0.7748 0.4332 0.4885 0.4783 0.8520 0.7979 0.8347 0.7903 0.4967 0.8560 0.8201 0.8446 0.8472 0.8571 0.8319 0.8143 0.7688 0.7917 0.4504 0.7531 0.0674 0.0505 0.6107 0.7750 0.2363 0.5202 0.2568 0.8566 0.8164 0.8503 0.3624 0.8515 0.8551 0.4533 0.7208 0.2525 0.4372 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 1029.17604 2956.16684 3505.78890 0.99997 -0.00574 0.00432 0.00579 0.99992 -0.01091 -0.00425 0.01093 0.99993 1 0.08416 0.02930 0.02471 1.75358 0.61050 0.51479 106.44 126.47 205.53 219.76 346.33 407.15 439.67 472.47 490.83 526.82 604.93 747.13 756.03 793.27 1004.51 1068.43 1107.17 1167.49 1222.97 1264.27 1327.16 1349.40 1388.45 1399.71 1452.73 1473.11 1491.87 1504.61 1553.87 1587.36 1596.08 1607.71 1665.79 1676.52 1685.66 1700.32 1734.08 1766.75 1781.77 1827.90 1880.77 1937.47 1940.31 1988.14 2031.74 2044.07 2074.33 2082.71 2109.83 2116.58 2135.25 2145.07 2168.35 2189.22 2239.94 2252.78 2255.43 2354.24 2358.86 2360.27 2361.82 2371.07 2384.72 2405.62 2729.07 4574.53 4600.07 4604.34 4615.13 4621.52 4637.24 4663.75 4673.89 4676.39 4679.16 4689.58 4699.41 4705.47 4710.13 4734.82 4796.93 4819.40 4823.99 0.291176 0.301363 0.302307 0.255287 -464.557981 -464.547794 -464.546849 -464.593870 1.577092D-04 MUNgauss RevisionA2.1 retrievium 04-Apr-2022 GDB_13 Smiles: CC=CC12CC(C)C3CCC1C23 RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 23.156479 40.685319 14.706072 24.017934 8 6 8 |36.858105| |12.588141|36.858105| |7.604559|14.419706|36.858105| |4.856235|7.553662|12.794436|36.858105| |4.130651|6.139282|7.258045|12.464785|36.858105| |3.255407|4.337716|5.126817|7.823632|12.344470|36.858105| |2.683619|3.391089|3.735946|5.008389|7.375143|12.479710|36.858105| |3.052771|3.926371|4.995097|7.809998|7.757738|12.317870|7.277842|36.858105| |2.697333|3.368112|4.151088|6.045177|5.979555|7.306640|6.115990|12.350917|36.858105| |3.039245|3.865370|4.876259|7.209809|6.345420|5.945611|4.878264|7.745176|12.349115|36.858105| |3.839684|5.123105|7.484511|12.517449|7.295971|6.088671|4.414436|7.885969|7.872389|12.490372|36.858105| |3.764233|4.996710|7.351798|12.620281|7.713049|7.866101|4.968767|12.391364|7.861336|7.699223|12.759821|36.858105| |17.541207|8.804236|6.669676|4.442052|3.759622|3.117807|2.560849|2.968494|2.576657|2.820643|3.562109|3.671122|0.500000| |17.539593|8.804524|6.666894|4.446501|3.688311|2.950059|2.465384|2.857236|2.604310|3.001389|3.781579|3.543679|0.302012|0.500000| |17.570985|8.841202|5.637534|4.073445|3.740164|2.982393|2.539746|2.730860|2.440926|2.717921|3.280512|3.215777|0.302564|0.302540|0.500000| |8.613623|17.695636|9.174079|6.871642|6.834522|4.569120|3.677793|3.856447|3.332100|3.776343|4.667939|4.543092|0.179953|0.180249|0.222416|0.500000| |7.068415|9.228551|17.614956|8.774930|5.365389|4.295093|3.231698|4.532006|3.859610|4.489826|6.959036|6.925170|0.189507|0.189789|0.141679|0.174889|0.500000| |4.563494|6.935494|7.015412|8.785488|17.588271|8.773654|6.282381|5.695890|4.493340|4.688301|5.410224|5.846111|0.114606|0.108055|0.118133|0.243095|0.141391|0.500000| |3.746446|5.296561|5.873946|8.726817|17.535462|8.686024|7.048672|6.326218|5.880072|6.810972|6.719720|6.010390|0.092660|0.095895|0.096636|0.168792|0.126603|0.304106|0.500000| |3.313506|4.327439|4.981445|6.718985|8.967398|17.503238|8.960615|9.010887|5.469350|4.599276|5.035189|6.949043|0.090623|0.081679|0.084534|0.125413|0.117828|0.229200|0.175724|0.500000| |2.562850|3.215612|3.533818|4.730491|6.705463|8.740754|17.554891|6.440455|6.561448|5.405695|4.462511|4.596604|0.067010|0.066533|0.067581|0.096950|0.085422|0.153243|0.207875|0.173646|0.500000| |2.393419|2.930564|3.236006|4.173079|5.408670|8.770871|17.531354|6.673738|5.702024|4.269750|3.855375|4.458525|0.064500|0.061515|0.062948|0.086241|0.080369|0.132977|0.141567|0.211628|0.301398|0.500000| |2.685175|3.361721|3.533486|4.450085|6.653639|8.812399|17.535500|5.384664|4.589381|3.993302|3.771946|4.166059|0.071009|0.067698|0.072011|0.104526|0.084145|0.180645|0.178922|0.217642|0.302500|0.301860|0.500000| |2.738913|3.378383|4.150878|5.683629|5.635779|8.752871|6.323531|17.561224|8.745349|5.629603|5.717403|8.660048|0.075682|0.071235|0.068618|0.091672|0.108965|0.128181|0.131678|0.226344|0.150144|0.184873|0.134943|0.500000| |2.469411|2.982438|3.654995|4.912652|4.574876|5.444259|4.733407|8.880930|17.534167|8.844079|6.548740|6.736402|0.066465|0.067004|0.061985|0.080450|0.098722|0.101678|0.123254|0.125325|0.136985|0.131066|0.103910|0.224112|0.500000| |2.442486|3.006577|3.532657|4.869561|5.367201|6.758009|6.932503|8.604851|17.572984|8.621601|5.687855|5.627656|0.064622|0.065323|0.062606|0.084870|0.090240|0.116327|0.155791|0.140587|0.231371|0.184635|0.139592|0.196157|0.303492|0.500000| |2.754608|3.351086|4.113937|5.386550|4.689191|4.471977|3.895625|5.695797|8.716101|17.559047|8.822960|5.870070|0.071400|0.077308|0.068731|0.089815|0.110479|0.103612|0.139520|0.102183|0.119858|0.098721|0.091421|0.128209|0.226253|0.191132|0.500000| |3.039229|3.897701|4.647058|6.614110|6.746930|5.796255|5.123857|6.277880|8.678205|17.549804|8.734410|5.975401|0.076783|0.083072|0.076980|0.110276|0.114017|0.138834|0.236459|0.122627|0.168773|0.119172|0.119166|0.130978|0.175454|0.217736|0.304129|0.500000| |3.956225|4.989989|7.184564|8.617048|5.415582|4.566741|3.535357|5.600024|5.746493|8.504743|17.696263|8.517259|0.101854|0.113284|0.092255|0.120791|0.212391|0.122874|0.143006|0.111595|0.099561|0.088013|0.086790|0.125603|0.147794|0.123902|0.218198|0.184114|0.500000| |3.714374|4.642145|6.667826|8.363506|5.632188|5.868356|4.062961|8.292356|5.858573|5.626161|8.386205|17.702066|0.104866|0.097615|0.087124|0.113194|0.199289|0.132357|0.126533|0.161833|0.103496|0.105922|0.098067|0.208963|0.156961|0.124463|0.133001|0.126060|0.201145|0.500000| 464.655713 -2533.075414 946.805950 -68.888736 -1190.502487 725.653329 -464.849158 2.000416 4060000000000001 4179AD17BFFFFFFE 4112423305B05B04 40E046A000000000 3BE79CA100000000 41334AA100000000