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6.4320 37.2206 1.7652 0.4775 25.4156 22.7369 19.9953 7.3361 3.1788 4.6697 5.6303 2.2241 30.0219 5.0832 15.9508 8.6539 41.0512 30.1197 1.4623 15.2541 20.8324 18.6279 0.4880 9.6023 116.9904 25.1520 15.1881 39.6800 22.8178 38.1026 39.5314 30.3914 35.2004 3.9024 2.8625 0.5441 3.4370 1.8157 3.2436 2.9806 0.6727 0.4854 0.2875 1.1786 0.3490 3.5020 2.2586 4.7415 4.2935 9.3921 1.1457 1.6551 3.2416 9.3691 0.6900 6.0416 3.3127 7.4962 8.8701 3.4519 1.1785 2.9080 9.0516 4.9573 7.2506 7.8968 1.9090 1.2697 8.6006 3.3674 7.4270 6.4852 7.5434 0.8345 2.6669 28.5520 14.6240 4.5410 4.4458 144.3021 9.3519 21.8509 11.4893 1.8840 15.0288 6.9191 14.8813 260.9439 91.6234 44.2199 78.7993 113.5758 72.4392 40.2412 68.3194 65.2351 82.3964 113.8839 97.2978 0.7491 0.7303 0.7047 0.7426 0.7393 0.7474 0.6026 0.6006 0.6934 0.5206 0.2509 0.7420 0.7499 0.1539 0.6344 0.7182 0.7431 0.0713 0.7496 0.2938 0.7499 0.6191 0.7429 0.2902 0.7150 0.3377 0.4100 0.5127 0.3133 0.7043 0.5184 0.5931 0.6018 0.7099 0.4938 0.7474 0.3846 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0.00735 0.99938 0.03435 -0.00676 -0.03430 0.99939 1 0.06686 0.04001 0.03093 1.39320 0.83369 0.64453 96.01 134.64 163.69 242.57 258.08 336.16 351.46 406.62 588.68 625.08 666.69 783.45 806.86 920.58 964.18 970.50 1017.41 1141.82 1214.57 1277.24 1391.28 1392.79 1408.83 1449.34 1471.49 1479.34 1506.03 1620.08 1675.95 1733.19 1740.45 1778.13 1811.92 1852.63 1873.03 1943.21 1973.63 2013.37 2059.88 2110.47 2135.02 2172.86 2211.23 2257.30 2261.92 2346.72 2350.32 2360.61 2363.13 2419.86 2497.59 3723.07 4608.34 4653.29 4667.45 4689.08 4698.11 4718.57 4737.25 4778.20 4939.06 4959.36 4998.56 0.203940 0.214044 0.214988 0.167862 -510.276040 -510.265936 -510.264992 -510.312118 1.580614D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1CCN1N1C=CC=C1C#N RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 32.969656 24.161024 15.991450 23.354605 9 6 7 7 2 |36.858105| |12.579225|36.858105| |7.190207|12.339199|36.858105| |5.528184|8.960933|12.369009|36.858105| |7.560347|12.929820|9.156675|12.982390|53.358707| |5.673649|7.663511|5.666831|7.675431|18.832611|53.358707| |4.746083|5.373073|4.266900|5.368320|10.874615|19.203053|36.858105| |3.741459|4.159627|3.420311|4.158609|7.353040|11.705687|13.967000|36.858105| |3.658100|4.302699|3.537032|4.307775|7.261132|11.671467|8.545894|13.483348|36.858105| |4.486834|5.888868|4.643843|5.906978|10.395274|18.804177|8.606649|8.511182|13.953077|36.858105| |4.169813|5.703961|4.792495|5.736040|8.491659|10.481057|5.318482|5.241170|7.590463|13.362650|36.858105| |3.727578|4.973680|4.495081|5.003300|6.749856|7.356421|4.053191|4.001379|5.337367|7.430922|16.739720|53.358707| |17.541007|8.858268|6.320249|4.603503|7.531118|6.013859|3.768275|3.139705|3.145252|3.779892|3.714984|4.734573|0.500000| |17.544629|8.848627|5.362871|4.686585|9.106419|7.982825|5.189795|4.152208|3.987234|4.718870|4.194848|4.986462|0.301444|0.500000| 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|4.808220|5.063217|4.158442|5.053509|9.923973|12.390392|17.825492|8.583806|5.801517|5.921731|4.215249|4.626624|0.104911|0.144157|0.138311|0.121896|0.094935|0.109880|0.121581|0.137578|0.500000| |3.209583|3.422027|2.898226|3.420021|5.756345|7.985177|8.756643|17.803158|8.555427|5.817217|4.108018|4.513094|0.076451|0.099094|0.086150|0.093267|0.071726|0.074519|0.093088|0.091202|0.195788|0.500000| |3.111665|3.579336|3.038907|3.583929|5.675690|7.968246|5.826618|8.532554|17.790998|8.792292|6.632193|6.936576|0.076687|0.093697|0.078809|0.107140|0.078627|0.074269|0.106944|0.090137|0.122952|0.195432|0.500000| 509.948073 -2557.473035 924.064035 -70.546585 -1194.007512 683.527532 -510.479980 2.001043 402FFFFFFFFFFFFE 41AA2BE800000000 414379FA0BE82FA1 40CB300000000001 C03C000000000000 4164037C00000001