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0.4155 0.8507 0.7012 0.7565 0.6870 0.7460 0.8272 0.5839 0.0705 0.7658 0.0733 0.8231 0.4990 0.1957 0.6945 0.8546 0.7589 0.8010 0.8526 0.6640 0.7722 0.8562 0.4839 0.6157 0.6953 0.8571 0.6057 0.5473 0.8523 0.4368 0.8179 0.4893 0.8534 0.8393 0.8453 0.6443 0.8242 0.8560 0.8571 0.8015 0.7659 0.7826 0.8196 0.8571 0.8430 0.8568 0.8207 0.8561 0.8514 0.8343 0.7402 0.7954 0.4105 0.3895 0.4231 0.1191 0.0687 0.4952 0.6219 0.1831 0.7965 0.7686 0.2070 0.4604 0.8563 0.8276 0.7936 0.8048 0.4527 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 6 6 7 6 6 7 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 14.00307 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 1.00783 1.00783 1.00783 1399.88219 2046.48853 2410.31189 0.99947 -0.03225 0.00451 0.03215 0.99925 0.02146 -0.00520 -0.02130 0.99976 1 0.06187 0.04232 0.03593 1.28921 0.88187 0.74876 164.28 174.24 222.84 256.39 305.97 366.58 420.90 442.34 486.94 516.87 546.74 606.34 639.80 678.94 761.24 822.06 870.21 898.99 936.51 1055.01 1202.90 1216.10 1319.38 1358.22 1411.56 1454.17 1463.44 1495.22 1502.91 1539.36 1606.39 1617.51 1641.49 1705.37 1729.45 1745.73 1814.82 1847.95 1915.77 1930.70 1946.68 1963.84 2018.75 2038.26 2065.59 2089.23 2162.12 2176.10 2216.39 2227.43 2243.38 2268.39 2340.87 2346.99 2352.70 2356.62 2367.26 2367.92 2374.70 2390.18 2397.16 3726.80 4529.17 4594.53 4598.94 4618.61 4624.08 4649.71 4658.90 4673.90 4683.13 4689.03 4692.76 4708.14 4720.91 4736.42 4760.44 5444.70 0.266823 0.277614 0.278558 0.231317 -496.600469 -496.589679 -496.588735 -496.635976 1.584471D-04 MUNgauss RevisionA2.1 retrievium 14-Jun-2022 GDB_13 Smiles: CC1(C)CC2CCCNC12C#N RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 23.467555 31.013741 19.382815 24.162746 8 6 7 7 1 |36.858105| |12.498179|36.858105| |7.620767|12.438952|36.858105| |7.263168|12.277436|7.457942|36.858105| |5.419884|8.772414|6.355441|12.349235|36.858105| |4.041770|5.332912|4.211469|7.074165|12.476404|36.858105| |4.004035|4.732432|3.601316|5.664897|7.465144|12.449440|36.858105| |4.444368|5.066424|3.792787|5.127347|6.615142|7.615906|12.506091|36.858105| |6.634207|7.627570|4.986931|6.610875|7.735865|6.597811|7.877534|13.090897|53.358707| |7.220205|12.110236|7.363881|8.863256|12.267927|7.220447|6.404338|7.757055|17.927761|36.858105| |5.287820|7.290242|6.521491|5.505286|7.384897|5.424704|4.830815|6.072998|10.690063|12.811366|36.858105| |4.202065|5.248504|5.280318|4.193302|5.298275|4.320431|3.921071|4.817189|7.582399|7.261883|16.762210|53.358707| |17.518118|8.781897|6.917058|5.370147|4.560782|3.530984|3.540264|4.115094|8.156851|6.375515|5.372886|6.059918|0.500000| |17.618571|8.778181|5.512146|6.724792|5.178733|4.152249|4.419558|4.950156|10.158994|6.670474|4.757519|5.187065|0.300567|0.500000| 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|4.629071|7.285988|6.656377|8.852667|17.600852|8.915820|5.530616|5.078354|7.719924|8.812287|7.178862|7.507991|0.113018|0.117720|0.113618|0.147554|0.232014|0.146551|0.216999|0.173666|0.500000| |3.482074|4.504554|3.835966|5.353233|8.926753|17.513451|8.904361|6.730370|7.560916|6.197510|5.446398|6.220903|0.087849|0.097412|0.085097|0.091792|0.116769|0.095014|0.128566|0.136142|0.228054|0.500000| |3.615439|4.604670|3.797792|6.535903|8.869545|17.529350|8.781506|5.525409|6.809026|5.411390|4.253955|4.819419|0.087055|0.103122|0.091336|0.095440|0.112646|0.090271|0.163170|0.178033|0.205883|0.303663|0.500000| |3.266269|3.737364|3.016515|4.348091|5.484274|8.838642|17.540870|8.835373|7.701911|4.800869|4.006247|4.674424|0.082332|0.099067|0.079801|0.075127|0.084909|0.076837|0.102610|0.129393|0.125073|0.221171|0.207019|0.500000| |4.219902|4.731916|3.514899|5.923824|6.527997|8.787575|17.549922|8.934704|9.805646|5.704527|4.177308|4.650052|0.100591|0.135480|0.101944|0.088513|0.095047|0.087077|0.131187|0.202565|0.134897|0.174109|0.215373|0.302307|0.500000| |3.847304|4.476647|3.598774|4.395611|5.965114|6.883611|8.821865|17.441032|12.170771|6.947402|6.580424|7.507309|0.102691|0.113141|0.088668|0.084696|0.100110|0.096186|0.099698|0.120007|0.138518|0.198692|0.139432|0.212931|0.173964|0.500000| |4.024073|4.219859|3.251224|4.205625|4.891283|5.522422|8.836164|17.580214|12.587799|5.680517|4.759579|5.465927|0.105737|0.129040|0.092711|0.079423|0.086451|0.086603|0.094894|0.126060|0.109943|0.139227|0.123446|0.211927|0.216004|0.301925|0.500000| |6.584241|6.572886|4.653994|5.215788|5.691344|4.938888|5.774442|9.299955|25.930710|9.378409|7.402588|7.675828|0.184523|0.205540|0.133333|0.107708|0.115210|0.128914|0.112286|0.145574|0.127810|0.123114|0.110171|0.127530|0.151406|0.209958|0.231338|0.500000| 496.496198 -2659.837862 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