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0.5531 0.3851 0.8170 0.9827 0.2332 1.9673 1.6797 1.6241 0.5519 0.1594 2.1244 15.0424 55.4749 10.7955 4.2840 2.9963 0.8192 21.1489 2.3940 9.1670 12.2079 6.9837 6.5901 0.5918 3.4395 0.0719 0.0854 3.4203 3.9820 5.2509 6.8788 1.9177 7.8717 1.0011 7.0852 4.1344 1.1529 0.0310 6.7200 14.6837 5.3845 0.2563 3.2851 4.2341 1.0463 0.8564 0.4981 12.1981 5.7413 3.4924 5.1432 1.0867 2.1951 6.1492 0.5634 51.9336 29.8594 18.7053 42.0185 55.1033 29.8051 19.1509 81.4047 40.5271 2.0281 16.3155 31.8394 13.5067 6.1791 2.3164 2.8576 0.6456 4.7619 3.6712 2.0408 2.3824 0.7577 0.2488 1.7638 2.4336 4.1516 1.3871 2.6967 2.2658 7.8420 4.3812 14.3081 5.9196 1.7818 3.2834 4.4898 4.4106 7.4536 8.1082 3.1712 3.5189 13.9226 9.5647 10.6863 4.4195 8.7534 37.2895 7.2180 10.0348 4.8909 6.7000 2.4885 5.2894 6.8035 2.1991 1.0541 2.5847 0.8943 3.0204 1.8290 0.4895 1.9516 6.9655 9.8461 10.4254 11.6989 5.4446 65.3477 2.1828 77.1267 57.9548 51.7091 82.9981 99.2284 112.5952 96.5583 144.3043 55.0991 79.1966 78.0607 90.0587 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 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 727.89705 2480.63934 2636.71231 0.99996 0.00752 -0.00572 -0.00715 0.99804 0.06211 0.00617 -0.06206 0.99805 1 0.11899 0.03492 0.03285 2.47939 0.72753 0.68447 176.72 196.23 251.02 444.36 510.70 601.99 630.72 824.64 872.98 889.65 920.34 1059.90 1181.90 1194.48 1224.55 1234.74 1302.75 1316.22 1328.85 1359.15 1383.20 1412.09 1427.07 1486.44 1520.02 1523.51 1549.27 1553.16 1601.60 1613.49 1634.44 1653.73 1682.04 1697.33 1716.19 1753.91 1823.38 1839.36 1891.90 1922.40 1932.71 1960.91 1975.66 1990.84 2019.70 2065.89 2079.42 2092.47 2126.37 2155.89 2218.33 2360.35 2397.45 2456.52 2522.32 2617.88 4664.46 4678.85 4692.35 4705.16 4722.14 4742.19 4749.61 4755.92 4807.36 4857.05 4873.59 4900.40 4918.60 0.233151 0.241020 0.241964 0.200060 -478.188353 -478.180485 -478.179540 -478.221444 1.405467D-04 MUNgauss RevisionA2.1 retrievium 08-Apr-2022 GDB_13 Smiles: C1C2CN1C1CC3(C=CC=C3)C21 RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 17.975223 15.271353 35.649376 21.389530 12 6 7 11 1 |36.858105| |12.278392|36.858105| |9.445579|12.381832|36.858105| |12.700082|9.182288|12.763827|53.358707| |8.452745|8.253350|8.231807|17.542370|36.858105| |5.262381|6.035311|6.675031|9.964766|12.357361|36.858105| |5.116660|7.027253|6.293543|7.949030|8.606336|12.117471|36.858105| |3.902834|4.822701|4.227205|5.684891|5.830064|7.369951|12.606629|36.858105| |3.244812|4.049261|3.635078|4.641260|4.302456|5.331114|8.161362|14.368728|36.858105| |3.342140|4.399660|4.091212|4.827449|4.210750|5.275683|8.176183|8.355861|12.888606|36.858105| |4.183169|5.939904|5.692175|6.268448|5.481101|7.129165|12.614208|8.148517|8.327876|14.352718|36.858105| |8.169762|12.418446|7.892568|10.907452|12.260444|8.689655|12.160046|7.408787|5.357072|5.296132|7.145238|36.858105| |17.569704|8.345295|6.302958|11.825060|7.711931|4.790511|4.694322|3.846090|3.149609|3.108999|3.728957|7.458843|0.500000| |17.609372|8.550849|7.941384|12.129666|5.873016|4.190999|4.068827|3.225406|2.788926|2.919952|3.571209|5.697278|0.298312|0.500000| |8.163833|17.608218|8.225496|8.324337|5.689545|4.696327|5.804104|4.356782|3.888360|4.337273|5.568878|8.420243|0.178970|0.195329|0.500000| |8.050795|8.660369|17.607623|12.253948|5.804713|4.899715|4.667815|3.424870|3.056499|3.447899|4.512570|5.606668|0.153454|0.236832|0.197767|0.500000| |6.279697|8.322897|17.667946|11.808004|7.263875|7.537493|6.905885|4.468343|3.935412|4.649259|6.863697|6.926783|0.133395|0.152353|0.179704|0.301372|0.500000| |7.135455|6.072777|5.812893|12.348847|17.616185|8.548780|6.362623|5.173756|3.839234|3.583248|4.329557|8.360411|0.214762|0.145575|0.127697|0.127722|0.144316|0.500000| |4.279169|4.604182|4.882527|7.571622|8.612723|17.595632|8.528690|7.207389|5.181927|4.718019|5.635235|6.404926|0.114473|0.097746|0.105047|0.107618|0.148162|0.217025|0.500000| |4.771647|5.428653|6.977035|9.438589|8.539804|17.614426|8.428197|5.587976|4.580994|4.924232|6.746108|6.457969|0.116051|0.111361|0.120786|0.146040|0.253218|0.176115|0.302740|0.500000| |3.737643|4.291260|3.756129|5.377371|5.610727|6.479069|8.355106|17.723973|8.869048|5.724044|5.641403|6.503770|0.106899|0.085795|0.106961|0.086164|0.106649|0.151921|0.196113|0.135312|0.500000| |2.781372|3.339153|3.020007|3.921465|3.532098|4.195479|5.636936|8.870166|17.738322|8.400788|5.760189|4.212844|0.076213|0.067643|0.090649|0.072508|0.089511|0.090889|0.117965|0.102904|0.202842|0.500000| |2.894548|3.709078|3.522199|4.129363|3.439452|4.145084|5.644515|5.772723|8.405642|17.734121|8.875445|4.158242|0.074854|0.072182|0.104822|0.085732|0.110721|0.083089|0.105365|0.112277|0.122702|0.196240|0.500000| |4.218790|6.067527|6.426030|6.377663|5.032985|6.140618|8.314752|5.636281|5.722406|8.910127|17.760138|6.142858|0.100619|0.103358|0.162109|0.145183|0.234434|0.109822|0.133403|0.180727|0.120570|0.122761|0.204361|0.500000| |6.943989|8.740445|5.640406|8.163615|8.338725|6.291275|8.495500|7.185197|5.219119|4.770207|5.688273|17.593597|0.206266|0.141364|0.202395|0.123883|0.138723|0.203751|0.148024|0.134905|0.193311|0.118699|0.106542|0.134644|0.500000| 478.234833 -2532.255968 935.515914 -68.494814 -1187.000035 708.578533 -478.421502 2.000390 40857FFFFFFFFFFA 4199FB4C7FFFFFF7 413355CDC47711D6 412C02A000000001 405F000000000000 41D8877166FFFFFC