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2.27584 0.74227 0.71539 67.18 282.94 308.62 475.56 532.55 583.45 672.77 704.97 714.41 759.87 803.09 865.51 1067.08 1155.19 1277.31 1298.11 1330.36 1340.37 1348.08 1384.70 1396.60 1430.48 1442.67 1447.49 1478.26 1484.09 1546.75 1579.09 1593.13 1608.19 1631.57 1658.56 1702.67 1715.46 1744.62 1759.21 1773.76 1793.24 1814.80 1906.59 1943.85 1948.89 1976.65 2008.70 2019.36 2021.24 2040.14 2059.24 2070.57 2093.48 2110.52 2117.22 2135.59 2176.20 2220.11 2362.52 2368.02 2378.36 2394.39 2396.59 2420.41 2448.83 4618.63 4638.20 4640.56 4644.84 4654.17 4675.28 4679.41 4681.77 4690.99 4699.95 4710.36 4716.29 4721.76 4729.08 4757.13 4763.53 0.272682 0.280808 0.281752 0.239024 -496.492781 -496.484655 -496.483711 -496.526439 1.433104D-04 MUNgauss RevisionA2.1 retrievium 09-Apr-2022 GDB_13 Smiles: C1C2CN1C1(C2)CC2CN(C2)C1 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 18.168259 16.665376 35.109261 21.987881 12 6 7 10 2 |36.858105| |12.395090|36.858105| |9.414007|12.395157|36.858105| |12.731617|9.242704|12.724379|53.358707| |8.221439|8.114843|8.223885|17.358486|36.858105| |8.062168|12.435668|8.063853|10.985832|12.070915|36.858105| |6.502202|5.481594|5.132876|10.409438|12.216796|7.273422|36.858105| |4.315021|3.977996|3.929197|6.995095|7.408555|5.186691|12.469773|36.858105| |3.886917|3.618171|3.920489|6.859579|6.510189|4.404044|7.658437|12.421836|36.858105| |3.934874|4.005104|4.378897|7.048736|7.432641|5.208490|6.818048|9.036149|12.847088|53.358707| |3.802804|3.882029|3.839070|6.158518|6.789481|5.383856|7.595107|12.388717|9.277485|17.465472|36.858105| |5.129287|5.482949|6.520877|10.409541|12.154400|7.260217|7.377964|6.941994|7.956895|17.805494|7.924439|36.858105| |17.607238|8.379872|6.281133|11.791150|7.416908|7.233735|7.379673|4.639858|3.912775|5.189855|3.895361|4.633611|0.500000| |17.601036|8.612098|7.951021|12.193496|5.783329|5.658972|4.913921|3.560554|3.335622|4.518004|3.161003|4.174957|0.299367|0.500000| 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|6.708202|4.994074|4.902821|10.606818|8.802623|5.683896|17.549257|8.898392|6.899502|7.511970|5.581522|5.970644|0.218036|0.148236|0.110212|0.116617|0.119263|0.124812|0.153471|0.303272|0.500000| |3.748036|3.403093|3.289699|5.681895|5.412794|4.234819|8.739441|17.561532|8.376420|8.397363|8.359602|4.975326|0.115669|0.088462|0.081119|0.079439|0.088147|0.105343|0.122836|0.216605|0.207820|0.500000| |3.189044|3.005285|3.223727|5.346944|4.767902|3.566413|5.522531|8.634729|17.568772|12.257084|7.525973|5.741355|0.089761|0.078188|0.071738|0.078928|0.091740|0.094790|0.093813|0.123057|0.144116|0.205849|0.500000| |4.145492|3.692296|4.196037|7.687588|6.428655|4.219066|7.123406|8.432886|17.566847|11.899433|6.304081|7.442163|0.113490|0.100841|0.084817|0.101894|0.116141|0.106844|0.105904|0.141893|0.206374|0.179721|0.298929|0.500000| |3.947166|4.272938|4.002475|6.113190|6.927599|6.426469|6.992668|8.385037|6.291789|11.862515|17.557755|7.362292|0.112100|0.089825|0.101752|0.090764|0.115366|0.185849|0.179952|0.184387|0.140079|0.179036|0.146664|0.136283|0.500000| |3.131629|3.189559|3.167207|4.920598|4.902004|4.170728|5.497179|8.638422|7.540479|12.254949|17.575997|5.726301|0.089445|0.074553|0.077577|0.075246|0.091573|0.117300|0.115335|0.138019|0.123213|0.205875|0.208171|0.146928|0.299814|0.500000| |4.906326|4.999984|6.732942|10.618963|8.783454|5.681213|5.974392|5.594645|7.193768|12.595590|5.756316|17.584084|0.119255|0.116765|0.110349|0.148798|0.219094|0.153475|0.124694|0.128001|0.151853|0.118750|0.150939|0.220276|0.145222|0.127699|0.500000| |4.582869|5.444387|6.314890|8.378045|8.692608|7.324514|5.602588|5.347499|5.730049|12.604779|6.774935|17.584745|0.113711|0.105730|0.123117|0.132617|0.223070|0.241341|0.153513|0.131344|0.128045|0.114368|0.128009|0.146963|0.199022|0.145655|0.303206|0.500000| 496.572297 -2717.216652 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