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|XX|YY|ZZ|XY|XZ|YZ| 9.6979 -10.3872 0.6893 0.5683 -2.0447 -1.7960

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139.5460 94.9586 88.9693 0.7216 0.7436 0.7456 0.6767 0.5687 0.2997 0.5141 0.7175 0.2697 0.7251 0.2273 0.2397 0.1305 0.6098 0.6030 0.6200 0.6738 0.4977 0.5635 0.5410 0.1433 0.6409 0.6461 0.4234 0.0981 0.3802 0.6980 0.6864 0.7472 0.6599 0.6462 0.7381 0.3234 0.4451 0.4039 0.6433 0.5828 0.6043 0.4826 0.6867 0.6498 0.3168 0.7282 0.5332 0.5958 0.6091 0.6695 0.4931 0.4276 0.7202 0.7158 0.7251 0.7192 0.2273 0.1925 0.3393 0.3867 0.2957 0.0797 0.1952 0.0924 0.7312 0.7478 0.7010 0.3501 0.6877 0.1377 0.5623 0.2952 0.8383 0.8529 0.8542 0.8072 0.7251 0.4612 0.6791 0.8355 0.4249 0.8406 0.3704 0.3867 0.2308 0.7576 0.7524 0.7654 0.8051 0.6646 0.7208 0.7021 0.2507 0.7812 0.7850 0.5949 0.1787 0.5509 0.8221 0.8141 0.8553 0.7951 0.7851 0.8493 0.4888 0.6161 0.5754 0.7829 0.7364 0.7534 0.6510 0.8143 0.7877 0.4812 0.8427 0.6955 0.7467 0.7570 0.8020 0.6605 0.5990 0.8374 0.8344 0.8407 0.8367 0.3705 0.3228 0.5067 0.5577 0.4565 0.1477 0.3266 0.1691 0.8448 0.8557 0.8242 0.5186 0.8150 0.2421 0.7198 0.4558

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 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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

891.61806 3229.53955 3776.16686 0.99996 0.00698 -0.00527 -0.00707 0.99984 -0.01666 0.00515 0.01670 0.99985 1 0.09714 0.02682 0.02294 2.02412 0.55882 0.47793 87.10 110.67 151.34 160.14 274.19 352.37 382.01 418.95 455.49 521.48 639.56 722.98 792.56 862.40 924.16 1013.65 1073.76 1200.01 1238.42 1310.05 1312.35 1395.70 1426.61 1449.63 1478.21 1486.96 1557.82 1593.89 1642.69 1658.90 1684.83 1714.59 1766.81 1789.66 1820.53 1877.20 1909.88 1929.55 1975.11 2015.23 2057.34 2075.76 2110.81 2119.74 2135.81 2190.02 2200.61 2255.38 2295.98 2348.15 2350.21 2362.30 2399.94 2682.24 2701.31 2801.19 4598.09 4600.19 4612.61 4614.24 4636.70 4697.75 4700.04 4730.09 4747.27 4771.34 4794.86 4904.07 4913.08 0.228936 0.239388 0.240332 0.192053 -511.424968 -511.414516 -511.413572 -511.461851 1.619286D-04 MUNgauss RevisionA2.1 retrievium 20-Dec-2022 GDB_13 Smiles: CC1CN2N=CC(CC=C)C2=N1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 42.459982 21.481772 12.966674

22.783800 8 6 7 5 3

|36.858105| |12.535109|36.858105| |7.374181|12.263338|36.858105| |5.248959|8.305929|13.126975|53.358707| |3.995023|5.306181|7.634642|18.675915|53.358707| |3.580000|4.580056|5.558321|12.103586|20.579509|36.858105| |3.950834|5.188437|5.370757|11.162890|11.058690|12.529185|36.858105| |3.625302|4.277554|4.166102|7.180598|7.289854|7.358554|12.412921|36.858105| |2.819264|3.224489|3.232627|5.435112|5.897286|5.961983|7.543155|12.657375|36.858105| |2.516766|2.784925|2.853909|4.613649|5.172813|4.973871|5.337402|7.598196|14.445230|36.858105| |5.568933|8.758235|8.426885|18.658638|11.438517|8.407132|12.671705|7.449216|4.905457|3.897871|36.858105| |7.694293|12.900025|7.936546|11.485256|7.682274|5.478896|7.473914|6.079201|4.150087|3.395879|15.235307|53.358707| |17.534162|8.816911|6.680001|6.252822|4.925746|3.174095|3.352123|3.054206|2.464730|2.238061|4.494911|7.581388|0.500000| |17.578564|8.858726|5.421640|5.925849|4.649590|3.184751|3.636923|3.452226|2.716155|2.413793|4.891845|9.484072|0.300740|0.500000| |17.556673|8.833518|6.714881|6.827689|5.512825|3.684903|4.004200|3.842118|2.961347|2.686256|5.389229|9.500034|0.300397|0.301299|0.500000| |8.910194|17.526975|8.791168|9.342991|6.236297|4.003937|4.525874|3.707748|2.913510|2.514462|6.945492|12.433768|0.212327|0.214949|0.173812|0.500000| |6.067639|8.590780|17.625089|12.278166|8.574107|4.618989|4.330227|3.426805|2.792105|2.502053|6.034087|7.852528|0.172898|0.130341|0.148175|0.221032|0.500000| |7.107124|8.665741|17.507836|12.340318|9.698101|5.309997|4.891377|4.073129|3.186499|2.896703|6.810984|8.864949|0.182977|0.142258|0.208721|0.173939|0.299355|0.500000| |3.015242|3.654722|4.329572|8.191092|12.779731|17.750658|8.257168|6.370038|6.128274|5.540307|5.751109|5.757241|0.075727|0.075688|0.087082|0.090797|0.104955|0.119340|0.500000| |3.468145|4.517701|4.544148|9.027911|8.759071|8.882271|17.493161|8.815850|6.984873|4.865897|8.945526|8.416057|0.083485|0.091131|0.094724|0.117244|0.107894|0.111902|0.192011|0.500000| |3.841913|4.334343|4.307646|6.999373|7.253839|6.835417|8.839345|17.564812|8.909830|7.215299|6.793110|7.980057|0.089502|0.099718|0.118740|0.100766|0.096856|0.123709|0.168070|0.173354|0.500000| |3.762830|4.354611|3.924535|6.414125|6.015484|5.476242|8.935667|17.546248|8.921823|5.935566|6.919278|8.850140|0.086588|0.103502|0.109105|0.106495|0.090447|0.104668|0.131962|0.211199|0.303516|0.500000| |2.604783|3.003625|2.977042|5.014416|5.324915|5.212460|6.650013|8.650090|17.643835|9.200992|4.468645|5.206320|0.063827|0.070565|0.074312|0.077538|0.072865|0.079699|0.148233|0.201010|0.171850|0.208384|0.500000| |2.593360|2.811737|2.914807|4.593219|5.197861|4.830310|4.922022|6.875844|9.083454|17.690608|3.808846|4.580411|0.064152|0.068445|0.078553|0.069429|0.070565|0.084473|0.148672|0.118614|0.215444|0.150045|0.173817|0.500000| |2.207872|2.424735|2.486444|3.966072|4.432991|4.111378|4.281926|5.462887|9.099795|17.714754|3.259750|3.924825|0.055284|0.059216|0.064804|0.061882|0.061772|0.069744|0.129519|0.114501|0.142539|0.128755|0.219882|0.289122|0.500000| 511.226101 -2582.028025 936.148861 -71.298116 -1205.951179 694.297273 -511.653906 2.000837 403FFFFFFFFFFFFE 41A125F51E000000 4138F16488BA2E8C 409B3FFFFFFFFFFF C030000000000000 41401E1680000000