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0.8565 0.8551 0.7595 0.8262 0.7742 0.5374 0.8537 0.2841 0.2430 0.7755 0.2946 0.7977 0.0650 0.7590 0.7976 0.8278 0.1673 0.7678 0.3161 0.8299 0.7860 0.5448 0.7618 0.8540 0.8317 0.3667 0.4946 0.7394 0.8503 0.8554 0.8338 0.3140 0.3731 0.8515 0.5241 0.8480 0.8562 0.8513 0.6735 0.6788 0.7783 0.5313 0.7819 0.8469 0.5177 0.5400 0.7320 0.8046 0.8544 0.8443 0.8325 0.7690 0.7983 0.4312 0.4554 0.8221 0.5393 0.1566 0.1175 0.1331 0.8045 0.6812 0.7951 0.7034 0.6579 0.8246 0.2007 0.8515 0.2205 0.4500 0.8447 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 7 6 7 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 14.00307 12.00000 14.00307 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 1490.62175 2166.91072 3292.53795 0.99990 0.01373 -0.00409 -0.01374 0.99990 -0.00293 0.00405 0.00299 0.99999 1 0.05811 0.03997 0.02631 1.21073 0.83286 0.54813 48.22 127.65 204.00 236.10 313.63 359.23 390.78 438.47 445.72 464.11 492.39 561.80 594.36 619.29 683.42 779.39 839.10 869.61 995.51 1022.82 1067.62 1179.26 1188.62 1262.21 1365.92 1395.07 1412.87 1420.61 1471.64 1490.05 1532.93 1577.51 1620.14 1643.78 1660.52 1735.79 1778.91 1790.47 1816.20 1841.46 1938.11 1998.37 2050.58 2065.32 2103.16 2119.33 2137.27 2157.53 2193.24 2223.55 2250.63 2256.66 2277.53 2342.26 2349.16 2354.83 2369.05 2375.34 2386.69 2643.48 2667.23 3646.07 4605.82 4617.15 4624.55 4637.84 4643.11 4676.11 4698.41 4705.95 4711.91 4724.57 4738.19 4802.39 4921.92 5331.26 5414.56 5453.04 0.267515 0.279006 0.279950 0.230200 -496.505793 -496.494302 -496.493358 -496.543108 1.668623D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CC(N)CNCC#CC1=C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 34.523161 28.353136 13.434320 23.603466 9 6 7 8 1 |36.858105| |12.401189|36.858105| |7.396985|12.295099|36.858105| |6.193185|7.189201|12.258140|36.858105| |5.559252|5.490823|7.809721|13.010692|53.358707| |4.187075|4.924044|7.248749|12.156432|10.238629|36.858105| |3.684152|4.130630|5.130147|7.391239|7.225419|13.041972|53.358707| |3.571060|4.148483|4.725865|5.707269|5.599371|7.682898|17.831885|36.858105| |4.476251|5.543795|5.772968|6.210960|5.769325|6.613437|10.615795|12.879307|36.858105| |5.597139|7.605670|6.725683|6.192851|5.811377|5.578678|7.684006|7.190938|16.008518|36.858105| |7.520162|12.414732|7.402946|5.630113|5.698671|4.537057|5.728345|4.725892|7.282811|13.210928|36.858105| |5.807792|7.576529|5.058871|4.054722|4.464161|3.468038|4.516814|3.767850|5.315442|7.860590|14.394983|36.858105| |17.561276|8.800581|5.439526|4.608249|5.765150|3.423539|4.254176|3.125223|3.903885|4.896713|6.823385|6.162242|0.500000| |17.575132|8.712430|6.487701|6.578960|7.905819|4.445020|5.567824|3.918985|4.882221|5.874479|6.847351|5.232171|0.302607|0.500000| |17.571500|8.776693|6.929479|5.984340|8.453052|4.015397|4.662956|3.194958|3.778279|4.435308|5.478054|4.478548|0.300270|0.302221|0.500000| |8.964831|17.537900|8.978454|5.426963|6.223314|4.072499|4.673326|3.469520|4.421199|5.750813|9.033347|7.244947|0.219572|0.173845|0.210957|0.500000| |5.469249|8.875159|17.571419|8.720401|7.970792|7.259472|7.046435|5.038215|6.135239|6.942473|7.112259|5.046737|0.123287|0.137532|0.140390|0.212801|0.500000| |6.603817|8.930292|17.546461|8.873932|10.877904|5.872587|5.740805|3.800992|4.352612|4.885859|5.524809|4.226585|0.140052|0.153912|0.199060|0.230663|0.304723|0.500000| |6.960901|7.196004|8.816927|17.640713|12.739871|8.903547|10.201570|6.108208|7.044583|7.066852|6.132782|4.345336|0.142151|0.238847|0.172255|0.143845|0.185841|0.181682|0.500000| |4.639137|4.830001|7.085070|9.307745|25.838124|6.908259|6.438108|3.721563|3.755427|3.764051|3.729107|2.999716|0.102562|0.127728|0.145714|0.118743|0.159381|0.228294|0.183204|0.500000| |4.658894|4.436831|5.716389|9.299859|25.851905|6.990055|7.419277|4.045823|3.963888|3.845218|3.642810|2.928904|0.103060|0.142663|0.140687|0.104185|0.129537|0.156523|0.227795|0.328870|0.500000| |3.863255|4.840055|7.209210|8.635970|7.937584|17.572572|12.576989|7.361820|6.561525|5.612643|4.591493|3.554337|0.089867|0.109064|0.102213|0.115578|0.240774|0.163062|0.182589|0.161492|0.144923|0.500000| |3.637953|4.062440|5.738590|8.802150|10.364630|17.540415|12.606541|5.711660|4.836587|4.240500|3.659063|2.925019|0.084025|0.106479|0.101029|0.097314|0.156262|0.144844|0.186259|0.214336|0.214539|0.304782|0.500000| |3.792864|3.999487|4.732768|7.091154|7.457031|9.353894|25.907629|9.403891|6.783840|5.228404|4.025264|3.205464|0.089248|0.122058|0.098159|0.091537|0.124972|0.110157|0.226413|0.129305|0.166537|0.182662|0.215084|0.500000| |3.141749|3.729915|4.305422|4.837005|4.946595|6.712611|12.496029|17.558879|9.091783|5.998901|4.225961|3.495826|0.077590|0.092441|0.079336|0.090041|0.135086|0.098898|0.133853|0.095125|0.098151|0.207718|0.146949|0.183166|0.500000| |3.192745|3.530933|3.821569|4.558767|4.820409|5.639035|12.526943|17.585794|8.954552|5.809252|4.051231|3.392839|0.079489|0.098929|0.079611|0.083443|0.109816|0.088473|0.140697|0.088902|0.099652|0.146153|0.128639|0.233983|0.304103|0.500000| |4.506617|5.438865|4.118835|3.516852|3.911196|3.167752|4.292689|3.715519|5.175646|7.113594|9.080216|17.731949|0.132127|0.119705|0.100857|0.143716|0.117389|0.097052|0.105375|0.073475|0.072939|0.090618|0.074767|0.084559|0.096955|0.095508|0.500000| |5.717369|6.946340|4.598248|3.625578|4.186816|3.065058|3.916962|3.150063|4.151446|5.591760|9.098543|17.707233|0.183300|0.134720|0.126473|0.213656|0.124832|0.113288|0.105551|0.079205|0.076031|0.087080|0.073715|0.077805|0.082245|0.079609|0.288548|0.500000| 496.358681 -2593.276215 953.648193 -70.939927 -1214.209268 717.435959 -496.773309 2.000835 4010000000000009 419101B8B3FFFFFE 41282FF59F49F49C 40C4230000000000 4010000000000000 41616BEA20000000