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0.03282 0.02939 1.87646 0.68386 0.61237 162.79 192.39 234.68 321.29 355.38 419.33 456.58 508.87 590.29 616.85 671.24 683.52 707.31 839.35 935.74 1069.67 1130.88 1198.73 1232.34 1242.85 1294.15 1347.61 1382.23 1400.17 1423.17 1473.15 1487.33 1533.33 1563.11 1568.63 1609.85 1637.41 1676.85 1707.40 1740.44 1782.20 1788.44 1808.08 1819.61 1838.91 1854.95 1911.99 1952.06 1991.44 2054.07 2073.18 2093.75 2111.59 2146.99 2181.05 2196.21 2212.38 2233.96 2250.37 2348.23 2350.92 2363.27 2365.92 2372.90 2375.44 2383.43 2638.17 4554.61 4592.71 4598.15 4610.49 4636.26 4665.37 4668.45 4684.85 4691.91 4711.05 4756.00 4802.33 4858.85 4876.66 4898.48 5403.62 0.269059 0.278723 0.279668 0.234428 -496.551810 -496.542146 -496.541202 -496.586441 1.517323D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2023 GDB_13 Smiles: CC1CNCC2(C1)C=CC1CN21 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 20.909521 16.105506 37.152366 23.214980 11 6 7 9 2 |36.858105| |12.460951|36.858105| |7.522612|12.424780|36.858105| |4.959231|7.610793|13.114668|53.358707| |4.407694|6.515872|7.848607|17.869630|36.858105| |4.864432|7.426799|6.485761|10.323748|12.367818|36.858105| |7.524050|12.421873|7.620150|8.945496|7.629753|12.376005|36.858105| |4.168108|5.973634|5.086096|8.137506|7.414109|12.505127|7.517037|36.858105| |3.414616|4.408260|3.816763|5.883807|5.395862|8.115713|5.654070|14.443001|36.858105| |3.261875|4.060026|3.589598|5.438883|5.354543|8.021459|5.651112|8.273597|12.758538|36.858105| |3.017622|3.765909|3.620375|5.806107|6.210796|7.585565|5.019491|6.580429|7.624471|12.904864|36.858105| |3.845764|4.987738|4.490196|6.835321|7.636399|12.902021|7.843947|8.069289|8.061160|13.111617|13.146740|53.358707| |17.533471|8.765355|6.848865|6.230631|3.857021|4.028642|5.470020|3.630564|3.001614|2.819351|2.646455|4.399173|0.500000| |17.545751|8.774063|5.472394|5.563463|3.838774|4.495840|6.848431|4.046996|3.436910|3.274639|2.922801|5.061644|0.301597|0.500000| 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|4.244572|5.740225|7.034465|12.546934|17.540541|8.899322|6.901109|5.491903|4.453148|4.818934|5.848389|9.815502|0.102489|0.102090|0.120607|0.132997|0.143766|0.208149|0.182216|0.303239|0.500000| |6.946352|8.846182|6.858835|7.905763|6.918569|8.928287|17.514519|5.540569|4.605090|5.048431|4.808403|10.095073|0.141148|0.171841|0.206500|0.173836|0.139859|0.201483|0.133863|0.140988|0.205814|0.500000| |6.837118|8.776484|5.515145|6.658867|5.533519|8.837154|17.543129|7.073184|5.912370|5.874273|4.704256|9.691581|0.139972|0.203873|0.167853|0.213315|0.123109|0.139699|0.126593|0.123372|0.141133|0.303260|0.500000| |4.186077|6.009936|5.222243|8.345429|6.415415|8.281977|6.284977|17.725844|8.951931|5.697124|4.905269|7.640053|0.105221|0.111923|0.099943|0.207034|0.127048|0.116197|0.204575|0.169012|0.132524|0.131022|0.163868|0.500000| 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