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0.8187 0.4564 0.6060 0.8567 0.7570 0.4554 0.6877 0.5057 0.8064 0.2620 0.8180 0.4284 0.2128 0.6523 0.4185 0.3480 0.4848 0.5977 0.6492 0.6791 0.7251 0.8551 0.8546 0.8509 0.8037 0.6411 0.2650 0.7729 0.7160 0.4843 0.8571 0.8175 0.6940 0.8429 0.8559 0.7619 0.8282 0.6400 0.8551 0.7201 0.5145 0.7678 0.6974 0.8525 0.5181 0.6805 0.4669 0.8324 0.8144 0.7219 0.8569 0.7866 0.7427 0.8571 0.7849 0.4069 0.3960 0.3406 0.1638 0.4320 0.3969 0.8454 0.5813 0.6388 0.7433 0.7817 0.2799 0.2343 0.3314 0.8543 0.4511 0.8270 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 7 6 6 6 7 7 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 14.00307 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 1547.82035 2101.45145 3024.49806 0.99948 -0.02921 -0.01393 0.02908 0.99953 -0.00948 0.01420 0.00907 0.99986 1 0.05596 0.04122 0.02864 1.16599 0.85881 0.59671 87.08 139.27 227.96 257.66 295.87 308.08 372.19 388.05 423.60 462.21 480.59 599.25 600.81 630.44 671.17 717.83 769.68 925.63 955.28 1072.27 1120.69 1178.03 1247.53 1309.06 1348.56 1379.49 1423.60 1490.98 1528.57 1558.02 1591.49 1619.02 1654.09 1680.89 1706.45 1729.50 1779.80 1786.45 1827.92 1862.55 1933.62 1948.18 2000.12 2007.37 2014.00 2066.02 2076.30 2168.15 2217.01 2238.30 2269.85 2281.66 2318.39 2350.16 2355.00 2375.72 2378.80 2393.65 2432.84 2612.93 2637.91 2822.89 4479.63 4566.29 4592.18 4620.96 4622.65 4664.23 4668.01 4686.04 4776.55 4787.86 4806.60 5335.97 5395.96 5452.86 5505.87 5531.51 0.268545 0.280032 0.280976 0.231716 -529.686500 -529.675013 -529.674069 -529.723329 1.652188D-04 MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1(N)C2CCNN=C(CN)C12 RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 27.750098 32.798768 16.045433 24.443187 8 6 7 6 2 |36.858105| |12.560401|36.858105| |7.583685|13.205125|53.358707| |7.272570|12.724696|10.499397|36.858105| |6.067990|7.125158|6.772647|12.525251|36.858105| |4.913215|5.325509|5.301694|7.482766|12.508036|36.858105| |5.517846|5.336046|5.188823|6.134793|7.705387|13.108683|53.358707| |5.521315|5.582353|5.485001|5.820213|5.833077|7.788870|18.822471|53.358707| |6.192024|7.220026|6.890141|7.039890|5.807344|6.503121|11.173146|20.658948|36.858105| |4.704614|5.278107|5.942010|4.800182|3.998575|4.339705|7.040868|10.963792|12.524661|36.858105| |3.986407|4.032628|4.648068|3.700873|3.344909|3.755252|6.419328|9.649138|7.688057|13.171159|53.358707| |7.267067|12.598704|10.466923|12.624547|7.135388|6.326585|8.615582|10.319906|12.710276|7.608261|6.867944|36.858105| |17.530107|8.871319|9.339935|5.466459|4.579083|4.017105|6.338361|6.845751|5.741355|4.874073|5.784716|6.175783|0.500000| |17.625956|8.745233|7.526692|6.792887|6.664877|5.861603|10.018480|9.308773|6.776801|4.815424|5.792109|6.809958|0.302053|0.500000| |17.510281|8.874802|9.303935|6.171623|5.571809|4.322930|6.227905|5.886176|4.633644|3.713970|4.427436|5.454745|0.301391|0.301084|0.500000| |7.004821|9.405397|25.847837|5.773369|4.101659|3.421401|4.756432|5.198289|4.803926|4.472188|4.824850|6.518562|0.205712|0.142726|0.172030|0.500000| |6.924619|9.415671|25.843122|6.584584|4.711347|3.592865|4.709238|4.770610|4.148614|3.587379|4.003519|5.772585|0.170157|0.141609|0.202137|0.327920|0.500000| |5.478736|8.849328|10.273645|17.707956|8.709258|5.802992|6.365471|6.165240|5.414854|4.138781|4.392499|8.851329|0.123482|0.138431|0.139512|0.153021|0.186047|0.500000| |4.679538|5.512122|5.935209|8.959426|17.537968|8.940042|7.665387|6.133172|4.521216|3.369422|3.897289|5.506811|0.103417|0.136107|0.126454|0.100123|0.118828|0.230923|0.500000| |6.853188|6.750242|6.495372|8.792039|17.566871|8.933112|9.711192|7.166272|5.054717|3.625147|4.286639|5.843353|0.137572|0.219133|0.188709|0.111502|0.131425|0.181838|0.304098|0.500000| |4.191780|4.838716|5.063139|6.898869|8.834151|17.479646|12.296311|9.889959|6.534130|4.532390|5.205645|6.342101|0.099180|0.130900|0.102235|0.091269|0.093706|0.162013|0.211771|0.174075|0.500000| |4.092001|4.213253|4.449100|5.498281|8.906046|17.556794|12.686717|7.935584|4.825052|3.538502|4.373173|4.662096|0.095182|0.134714|0.105088|0.080919|0.086275|0.128626|0.220623|0.214535|0.301579|0.500000| |4.418995|4.182995|4.332458|4.674761|5.802281|9.383079|26.027341|13.619301|6.194203|4.479071|5.995458|4.814661|0.108448|0.157937|0.106268|0.082577|0.081600|0.105599|0.129964|0.155593|0.205418|0.243695|0.500000| |4.990092|5.661055|6.787049|4.678499|3.731535|3.788700|5.935776|8.226984|8.957712|17.529917|12.506860|7.358625|0.152437|0.132552|0.108975|0.150852|0.110726|0.114362|0.088241|0.096046|0.107257|0.087242|0.104883|0.500000| |3.918512|4.605367|5.461317|4.501306|3.746302|4.087554|6.152270|8.735301|9.008592|17.404978|12.154778|6.780699|0.109700|0.109887|0.089520|0.112055|0.092373|0.113453|0.090702|0.091968|0.125479|0.093615|0.111187|0.304058|0.500000| |3.345566|3.438244|4.140669|3.200627|2.897776|3.217427|5.233723|7.213070|5.741497|9.388543|25.919011|4.214231|0.099168|0.097001|0.078119|0.088348|0.073498|0.079947|0.070650|0.075684|0.092708|0.078117|0.102011|0.210735|0.228566|0.500000| |3.815032|3.798034|4.283774|3.645878|3.456455|4.091802|7.314008|11.341655|7.495454|9.428884|25.936516|4.754843|0.109041|0.117952|0.087507|0.088502|0.076590|0.087573|0.082002|0.090289|0.115741|0.098118|0.145627|0.183457|0.205158|0.325782|0.500000| |5.489721|8.790224|10.240438|8.759698|5.434570|4.941802|6.537408|7.843945|8.908788|7.432054|6.494844|17.698669|0.140406|0.138979|0.123284|0.183847|0.153084|0.226652|0.128898|0.125926|0.147000|0.107402|0.108720|0.213379|0.209920|0.116401|0.120907|0.500000| 529.418299 -2772.387595 1019.697722 -73.875958 -1297.147533 767.192485 -529.955048 2.001014 4040000000000003 4198E8B003FFFFF9 413153F4E1642C81 40BB9C0000000001 4010000000000000 413B892F00000000