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0.8302 0.8285 0.4407 0.7658 0.3173 0.1850 0.4973 0.8191 0.8531 0.8427 0.8441 0.0821 0.2010 0.4807 0.8462 0.8333 0.8508 0.0853 0.5105 0.5698 0.8517 0.8094 0.8233 0.8469 0.8544 0.8514 0.7099 0.7376 0.8496 0.8112 0.5035 0.7915 0.5373 0.5824 0.8229 0.7402 0.8468 0.8571 0.7539 0.5713 0.8151 0.8564 0.7320 0.6403 0.7928 0.7975 0.8571 0.8454 0.8522 0.8219 0.8554 0.7934 0.8274 0.3077 0.7429 0.7376 0.8563 0.2151 0.2458 0.0316 0.4515 0.2885 0.8019 0.8365 0.8361 0.8242 0.8327 0.8333 0.5806 0.6273 0.3359 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 7 7 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 14.00307 14.00307 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 1284.12582 2346.41195 2840.24784 0.99957 0.02841 0.00749 -0.02845 0.99958 0.00572 -0.00733 -0.00594 0.99996 1 0.06745 0.03691 0.03050 1.40542 0.76915 0.63542 34.92 60.69 179.69 233.08 293.22 359.89 382.33 391.09 417.92 446.69 509.95 559.18 642.33 715.02 802.24 832.37 937.14 983.21 1073.45 1193.65 1239.70 1310.97 1364.34 1389.88 1435.66 1457.77 1459.19 1502.37 1508.33 1519.48 1565.94 1685.69 1706.03 1713.46 1756.97 1758.35 1800.74 1823.26 1864.76 1895.03 1924.61 2007.93 2036.64 2088.01 2099.34 2118.31 2150.87 2167.07 2198.35 2232.03 2249.04 2258.84 2268.39 2348.04 2358.35 2360.45 2366.67 2375.27 2382.63 2395.19 2678.33 2733.07 4585.99 4596.53 4608.63 4609.62 4618.52 4643.70 4662.90 4692.73 4695.89 4706.33 4707.89 4713.53 4717.99 4721.35 4829.91 4866.57 0.265349 0.276632 0.277576 0.227236 -496.534657 -496.523374 -496.522430 -496.572771 1.688445D-04 MUNgauss RevisionA2.1 retrievium 21-Dec-2022 GDB_13 Smiles: CC(C)C1=CC=NN2CC(C)C12 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 34.490862 23.924241 17.576749 24.387105 8 6 7 6 2 |36.858105| |12.440060|36.858105| |7.547043|12.381414|36.858105| |7.456138|12.542120|7.585867|36.858105| |6.332745|7.536319|5.674961|14.383836|36.858105| |4.286133|4.915460|4.108261|7.828701|12.923587|36.858105| |3.641136|4.336310|3.711239|6.625656|7.852695|15.143274|53.358707| |3.779946|4.881643|4.162141|7.553759|6.916411|8.433037|18.839801|53.358707| |3.387989|4.192435|3.503173|5.663296|5.013177|5.679750|10.813105|17.693227|36.858105| |4.187976|5.534846|4.290057|7.108621|5.333895|5.079533|8.025820|12.066873|12.281074|36.858105| |4.522911|5.335185|3.882008|6.179198|4.961869|4.552485|6.565797|7.918333|7.364786|12.503081|36.858105| |4.917059|7.380467|5.741915|12.643353|7.870022|6.868400|10.363713|17.565216|8.955408|12.216096|7.196418|36.858105| |17.550040|8.820123|6.887975|5.470804|4.684067|3.455749|4.144456|4.358781|2.952763|3.642302|3.939140|4.079931|0.500000| |17.564462|8.754509|5.476830|6.831734|6.134385|4.344066|5.037811|5.135729|3.508448|4.337174|5.113063|4.752999|0.301169|0.500000| |17.556110|8.741617|6.867049|6.612378|6.558324|4.397119|4.884730|4.851612|3.106284|3.625904|3.795297|4.376444|0.302670|0.301349|0.500000| |8.955939|17.517506|8.939797|9.022327|5.737887|4.221983|5.399133|6.372474|4.344995|6.293501|6.226564|7.256589|0.217656|0.211742|0.173754|0.500000| |5.473423|8.704571|17.564199|6.955184|5.157999|4.016030|5.185269|6.103529|3.727240|4.531198|3.827024|6.247009|0.140791|0.122205|0.139805|0.211995|0.500000| |6.910347|8.774613|17.544142|5.513377|4.398007|3.359657|4.196782|4.656111|3.020421|3.694073|3.475877|4.505998|0.207205|0.140690|0.171203|0.215604|0.301863|0.500000| |6.850317|8.770707|17.555221|6.792616|5.893145|4.244124|5.024929|5.343078|3.219235|3.717379|3.399927|4.995803|0.168857|0.140143|0.204287|0.174025|0.301749|0.300921|0.500000| |6.910885|6.817017|5.408613|9.058988|17.726799|8.720990|7.761208|6.785770|3.933140|4.199037|4.146095|5.556900|0.139352|0.183063|0.229954|0.141550|0.129097|0.120777|0.167153|0.500000| |3.767511|4.031698|3.492949|5.632749|8.649976|17.699132|13.064584|8.033462|4.494699|4.004544|3.771937|4.949000|0.086224|0.107224|0.111048|0.097246|0.093751|0.081811|0.102729|0.213420|0.500000| |2.901193|3.543005|3.119150|4.465565|4.005041|4.504387|8.287521|12.139005|17.576675|8.488347|5.600437|6.636964|0.072060|0.082249|0.074558|0.103004|0.094186|0.076127|0.079909|0.090917|0.104215|0.500000| |3.205934|3.745642|3.096116|4.944255|4.718523|5.605908|10.414863|12.133536|17.574678|8.546652|7.158673|6.536035|0.077578|0.095038|0.082496|0.106515|0.088745|0.075334|0.080505|0.105917|0.129195|0.299639|0.500000| |3.743009|4.915440|4.084562|5.570990|4.256304|4.024243|6.245858|8.915387|8.579900|17.568944|8.868246|8.594086|0.094404|0.105124|0.089899|0.163503|0.123992|0.100921|0.096492|0.097539|0.091748|0.215546|0.175630|0.500000| |4.818589|5.323317|3.791638|6.578072|5.772108|5.333395|7.331888|7.976651|6.779501|8.779466|17.555845|6.712800|0.112026|0.159841|0.114823|0.157573|0.100865|0.093223|0.095392|0.133972|0.123075|0.139433|0.203965|0.173048|0.500000| |5.164033|5.979123|4.206125|5.966352|4.619750|3.975378|5.464369|6.438882|5.398737|8.758298|17.552738|6.245148|0.128632|0.163881|0.114125|0.214578|0.112245|0.107715|0.099320|0.111803|0.093322|0.123256|0.141919|0.212936|0.301298|0.500000| |3.647692|4.108463|3.201410|4.594908|3.942814|3.817236|5.643132|6.599251|6.611017|8.852366|17.538543|5.371270|0.091476|0.113798|0.087468|0.130885|0.088713|0.081655|0.079252|0.094607|0.091343|0.151876|0.193256|0.211525|0.301593|0.302090|0.500000| |4.471489|6.859973|6.322100|8.996117|6.097482|5.362908|7.990218|12.346070|6.840191|8.687856|5.515966|17.524561|0.107844|0.114605|0.111820|0.191943|0.219068|0.136535|0.147738|0.130607|0.114756|0.165027|0.141249|0.223812|0.138171|0.143745|0.123210|0.500000| 496.448945 -2632.253663 972.723941 -70.948881 -1234.029658 737.229653 -496.800005 2.000707 BD16FFFFFFFFFFFF 418A0A04F8000003 41228447CCCCCCCF 40A7760000000000 C022000000000000 413B555C00000000