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12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 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 1.00783 1.00783 813.93870 3663.49707 4156.17861 0.99999 -0.00462 0.00218 0.00462 0.99999 0.00138 -0.00218 -0.00137 1.00000 1 0.10641 0.02364 0.02084 2.21729 0.49263 0.43423 61.20 108.00 151.42 207.27 288.06 311.23 346.48 397.82 471.24 546.82 574.84 641.35 692.43 759.54 772.68 828.48 1040.82 1145.03 1189.33 1218.55 1230.64 1286.87 1308.77 1366.49 1408.24 1420.07 1458.74 1468.03 1508.91 1556.87 1603.13 1621.11 1666.98 1704.73 1715.81 1769.19 1786.28 1813.54 1832.72 1863.36 1890.05 1934.65 1973.72 1994.48 2016.45 2028.87 2035.68 2047.48 2131.98 2152.42 2160.47 2172.54 2186.82 2194.33 2202.07 2251.69 2332.69 2341.51 2344.60 2357.29 2357.37 2358.55 2361.64 2382.79 2414.95 2777.89 4565.14 4577.58 4581.95 4597.76 4601.01 4605.39 4611.18 4638.77 4654.00 4657.01 4666.80 4676.51 4690.56 4699.29 4722.11 4743.53 4750.38 4764.18 0.291900 0.302933 0.303877 0.254488 -497.702506 -497.691473 -497.690529 -497.739918 1.656515D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N=C1CCCCC1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 21.498423 45.622101 13.065197 23.400903 11 6 7 9 2 |36.858105| |12.513424|36.858105| |7.386862|12.341151|36.858105| |6.203014|9.038801|12.397273|36.858105| |7.478552|12.926211|9.071747|12.975253|53.358707| |6.744455|7.834062|5.720736|7.738736|18.667225|53.358707| |4.675522|5.316296|4.470760|6.191640|11.416513|20.607836|36.858105| |3.868351|3.970169|3.397019|4.287969|7.083546|10.931175|12.600826|36.858105| |3.091425|3.240120|2.822241|3.403423|5.532070|7.343683|7.539729|12.421598|36.858105| |2.742305|2.990435|2.726960|3.339204|5.184575|6.263667|6.491291|7.539219|12.453324|36.858105| |3.001577|3.472982|3.201218|4.026907|6.358322|7.196107|7.563012|6.447410|7.565401|12.455745|36.858105| |3.699380|4.441967|4.150137|5.840903|9.197979|10.450653|12.582999|7.436023|6.390095|7.471848|12.389342|36.858105| |17.528108|8.892214|6.544941|5.004739|7.511733|6.659338|3.700946|3.173675|2.638343|2.377994|2.587370|3.089412|0.500000| |17.598006|8.806867|5.433370|5.049175|8.969195|9.472276|4.835961|4.190248|3.353270|2.867238|3.068319|3.668711|0.300487|0.500000| |17.557364|8.767511|6.872124|6.463105|9.280144|9.031589|4.749246|4.016425|3.105193|2.754518|2.964055|3.722850|0.300654|0.302261|0.500000| |8.890150|17.557427|8.522153|6.384220|12.178353|8.506395|4.609931|3.570749|3.063992|2.842970|3.316644|4.008193|0.214907|0.212484|0.173079|0.500000| |5.511263|8.621728|17.599692|8.666091|9.659853|6.405103|3.912925|3.020544|2.608548|2.579781|3.078664|3.856517|0.145190|0.122565|0.138940|0.215476|0.500000| |7.026040|8.481557|17.597717|8.493897|8.620488|6.390340|3.783278|3.036941|2.529149|2.429443|2.764998|3.485966|0.191505|0.140266|0.197522|0.178285|0.299478|0.500000| |4.606845|6.297866|8.439413|17.577358|11.996820|8.357577|5.684276|4.001360|3.312658|3.422854|4.286106|6.297944|0.109230|0.110302|0.131531|0.142034|0.212340|0.178247|0.500000| |6.066618|7.092474|8.649857|17.519523|12.151550|9.947750|6.029195|4.447169|3.395074|3.270777|3.749478|5.364064|0.135362|0.137970|0.200626|0.142466|0.172643|0.213764|0.299624|0.500000| |3.509633|3.548183|3.193788|4.082865|6.171282|8.637157|8.972627|17.474454|8.872155|6.785088|5.620748|6.612791|0.081393|0.102307|0.105016|0.087470|0.078769|0.081114|0.107889|0.123233|0.500000| |4.220238|4.056149|3.345684|4.027186|6.762099|10.600644|8.971834|17.598840|8.747907|5.482310|4.861301|5.495033|0.095385|0.133473|0.121870|0.101528|0.081623|0.084450|0.100635|0.117466|0.302300|0.500000| |2.761392|2.809177|2.480625|2.924359|4.592428|5.889823|5.509552|8.831184|17.538877|8.802216|5.497938|4.796300|0.066579|0.083416|0.077876|0.074002|0.063802|0.062998|0.078962|0.082555|0.216653|0.209302|0.500000| |3.150546|3.319648|2.810816|3.281252|5.540470|7.212627|6.730054|8.846449|17.510090|8.857020|6.847251|5.653945|0.075039|0.097016|0.085316|0.089772|0.072857|0.069485|0.087800|0.088655|0.174014|0.214325|0.303193|0.500000| |2.587774|2.786242|2.612872|3.234782|4.780698|5.685231|5.761684|6.813876|8.846490|17.491033|8.842000|6.743888|0.062683|0.074078|0.073725|0.072453|0.068363|0.065587|0.093221|0.090388|0.200663|0.139192|0.213611|0.173666|0.500000| |2.423750|2.627452|2.406723|2.849594|4.385172|5.095976|4.841872|5.488618|8.814071|17.535969|8.830791|5.464903|0.059410|0.070622|0.066982|0.070794|0.064189|0.060048|0.081348|0.077022|0.139611|0.122827|0.211684|0.214029|0.303240|0.500000| |2.653502|3.076323|2.951517|3.655168|5.433828|5.759550|5.524419|4.831950|5.498638|8.806389|17.539962|8.843382|0.064783|0.074127|0.073069|0.082174|0.080591|0.071517|0.112347|0.094412|0.125753|0.106876|0.123096|0.140240|0.213517|0.212283|0.500000| |3.049472|3.576618|3.196471|3.847597|6.395932|7.057018|6.735878|5.680286|6.849283|8.870105|17.513905|8.857313|0.073406|0.087821|0.081320|0.098334|0.086670|0.075978|0.111282|0.096890|0.130780|0.127993|0.140288|0.203285|0.173754|0.214811|0.303525|0.500000| |3.851950|4.978790|4.824008|6.902242|10.717224|9.803238|8.896628|5.484404|4.850951|5.480954|8.821565|17.638157|0.090134|0.103010|0.105055|0.126097|0.128749|0.107932|0.224645|0.158237|0.136928|0.124673|0.106592|0.128335|0.138482|0.123266|0.211151|0.217780|0.500000| |3.379714|3.918199|3.880716|5.558980|7.602680|8.389794|8.949805|6.572294|5.532510|6.669223|8.830143|17.481513|0.079567|0.091452|0.097841|0.096524|0.099657|0.093527|0.174117|0.152277|0.189271|0.136976|0.123896|0.129553|0.195964|0.138136|0.216963|0.173941|0.302183|0.500000| 497.678429 -2636.536087 974.819470 -71.707303 -1235.745492 737.751085 -497.994407 2.000635 3D07FFFFFFFFFFFC 418159A03FFFFFFC 411823A74DE9BD32 4112D68000000000 4058000000000000 41B5242DA8000001