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0.8951 0.3820 3.8050 19.7186 13.5358 18.6606 1.3324 2.6924 1.3260 1.8239 2.9972 18.2612 1.9086 16.3964 9.9680 0.5253 0.2776 6.5318 15.3311 5.0506 28.9484 14.1122 3.5947 95.3196 34.7185 45.3144 33.2252 64.0412 5.1705 24.2549 14.6916 11.1451 34.7717 0.5333 2.4370 22.4208 23.6055 1.6362 63.9158 8.3514 1.2992 2.9649 16.0844 73.6914 27.7347 6.4337 50.3579 16.0466 5.6445 6.8348 4.5044 6.4877 41.0175 18.8219 258.4985 83.6766 18.1785 74.8066 28.7677 32.3097 27.1414 36.6572 13.4891 8.5427 30.0635 0.3976 0.3122 0.8335 0.9634 0.7866 0.7014 1.3536 0.3831 2.7353 1.6188 0.0998 3.1756 5.9127 2.7329 6.0460 0.8714 4.5695 4.0407 3.6881 2.5698 6.7407 5.2285 11.1593 5.6505 6.9651 1.6840 9.1447 10.1898 3.6170 1.5974 3.2764 8.2240 2.4922 6.2850 3.9972 6.3816 8.4169 3.1576 1.4204 2.9041 3.5923 9.7100 7.0348 6.6149 4.7865 7.1839 5.3211 11.0674 4.1939 2.8352 2.5298 4.9927 1.7730 10.1811 16.6897 6.8633 9.0074 64.6363 121.7669 108.2782 45.5151 87.7191 131.6042 45.1682 97.8871 64.7390 74.8087 78.8235 114.3200 132.9856 97.9803 84.9977 0.7453 0.7272 0.6262 0.7500 0.7078 0.7410 0.6185 0.5679 0.4726 0.3262 0.6254 0.3857 0.3097 0.3996 0.7246 0.0490 0.4362 0.1308 0.1183 0.6363 0.3010 0.6211 0.5085 0.6365 0.6702 0.6090 0.3113 0.1460 0.7351 0.6007 0.6098 0.1503 0.2994 0.5301 0.7424 0.3674 0.5990 0.4774 0.7311 0.1947 0.3496 0.7367 0.7103 0.3711 0.7228 0.5106 0.7397 0.6795 0.0855 0.4927 0.7500 0.6992 0.7419 0.6335 0.3796 0.2162 0.2970 0.4499 0.4842 0.0273 0.6945 0.1138 0.5218 0.3766 0.3237 0.4276 0.1288 0.3503 0.7498 0.8541 0.8421 0.7702 0.8571 0.8289 0.8512 0.7643 0.7244 0.6419 0.4919 0.7695 0.5566 0.4730 0.5711 0.8403 0.0935 0.6074 0.2313 0.2115 0.7777 0.4627 0.7663 0.6742 0.7779 0.8026 0.7570 0.4748 0.2547 0.8473 0.7506 0.7576 0.2613 0.4609 0.6929 0.8522 0.5374 0.7492 0.6462 0.8447 0.3259 0.5181 0.8484 0.8306 0.5413 0.8391 0.6760 0.8504 0.8092 0.1575 0.6601 0.8571 0.8229 0.8518 0.7756 0.5503 0.3555 0.4580 0.6206 0.6525 0.0531 0.8197 0.2043 0.6858 0.5472 0.4891 0.5991 0.2283 0.5189 0.8570 298.150 1.00000 1 2 3 4 5 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 7 6 7 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 14.00307 12.00000 14.00307 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 997.36435 2351.23898 2961.54286 0.99990 0.00989 -0.01015 -0.00971 0.99981 0.01687 0.01032 -0.01677 0.99981 1 0.08684 0.03684 0.02925 1.80951 0.76757 0.60939 111.25 186.54 255.04 342.41 353.66 386.38 431.26 473.77 509.93 555.26 630.13 656.74 849.74 927.86 997.92 1073.71 1126.61 1172.49 1216.40 1267.41 1291.62 1351.97 1405.24 1415.98 1440.14 1466.80 1528.50 1538.71 1597.30 1653.35 1660.04 1716.15 1733.36 1739.79 1770.12 1803.08 1838.27 1854.32 1919.56 1973.62 1983.33 1998.13 2068.80 2097.12 2135.38 2155.60 2180.31 2204.35 2226.42 2269.52 2359.96 2370.39 2399.14 2643.20 2718.45 2790.65 4461.14 4575.88 4620.64 4635.29 4721.75 4746.71 4753.04 4846.24 4866.40 4875.79 5353.15 5377.15 5468.48 0.231375 0.241091 0.242035 0.196445 -511.398070 -511.388354 -511.387410 -511.433000 1.529096D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2023 GDB_13 Smiles: CC1C(N)C=C2C1C1CN1C2=N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 35.514416 22.762524 13.475409 22.167788 9 6 7 8 1 |36.858105| |12.453925|36.858105| |7.388337|12.191196|36.858105| |6.654585|7.530589|13.107651|53.358707| |5.966827|7.935502|12.541344|10.510454|36.858105| |5.957173|8.002789|8.212898|7.355471|14.466481|36.858105| |7.380554|12.275058|7.939344|6.995682|8.110913|12.635902|36.858105| |6.224956|7.021012|5.018021|5.239250|5.462257|8.107878|12.438861|36.858105| |4.210446|4.751013|3.896369|4.206603|4.406789|6.308006|7.441561|12.945938|36.858105| |4.822343|5.132606|4.337769|4.720511|5.349606|8.178834|7.791610|13.020884|13.098852|53.358707| |4.597192|5.235920|5.034041|5.305394|7.331574|12.838106|7.794012|8.092375|7.845168|18.202041|36.858105| |3.604017|3.965698|4.048640|4.538815|5.746162|7.638411|5.218043|5.391491|5.818483|11.075380|15.247287|53.358707| |17.604719|8.789225|6.720576|10.015151|5.107194|4.716088|5.418417|4.607800|3.403789|5.175999|3.737576|4.190902|0.500000| |17.556957|8.811961|5.416568|6.630812|4.668564|5.011263|6.607735|6.536614|4.371885|6.512356|4.209902|4.537231|0.302497|0.500000| |17.580514|8.745596|6.698357|8.506413|6.426220|6.427539|6.776180|6.215828|4.277394|7.283936|5.185983|5.519460|0.303034|0.300914|0.500000| |8.904718|17.526246|8.710124|8.606753|5.745529|5.784991|8.712795|5.801363|4.238174|5.768304|4.197223|4.532939|0.212080|0.215363|0.173223|0.500000| |5.499291|8.810400|17.402968|12.247890|8.914334|6.763082|6.888188|4.442604|3.662326|5.236475|4.447426|5.039957|0.143689|0.123575|0.136557|0.224629|0.500000| |4.972443|5.608520|9.381177|25.863387|7.032173|4.822627|4.339697|3.349155|2.803757|4.264459|3.610938|4.370349|0.148541|0.108156|0.135958|0.136775|0.220518|0.500000| |6.250901|6.889869|9.368080|25.862590|5.704380|4.455331|4.583918|3.521708|2.850608|4.215573|3.353149|3.935295|0.210715|0.133034|0.150989|0.182678|0.219549|0.329554|0.500000| |4.779241|5.603565|8.306819|9.402535|17.713273|8.885053|5.616515|4.332377|3.717312|6.167439|6.254936|7.627987|0.120576|0.107202|0.148110|0.122726|0.186666|0.199270|0.141816|0.500000| |5.515054|8.822882|6.759885|6.129979|6.525869|8.839630|17.502577|8.828430|7.015103|8.417305|6.307292|6.318320|0.123463|0.143913|0.137633|0.225594|0.192230|0.109661|0.115855|0.134192|0.500000| |6.743300|6.448106|4.457436|4.955403|4.560189|5.945353|8.399268|17.734645|8.627866|12.041314|5.880786|5.909577|0.137051|0.226862|0.183060|0.155004|0.108605|0.087082|0.094786|0.104194|0.179548|0.500000| |3.648863|3.899317|3.233937|3.640037|3.556295|4.694677|5.396177|8.568639|17.715278|12.122602|5.731624|6.465233|0.084088|0.108716|0.102909|0.099896|0.084990|0.067868|0.069572|0.086196|0.144304|0.207427|0.500000| |3.755480|4.481412|3.874046|4.116410|4.404362|6.223910|7.017210|8.669356|17.675623|11.919030|7.367178|7.930340|0.086676|0.105107|0.104169|0.113802|0.105458|0.077476|0.077579|0.103653|0.212532|0.170793|0.292326|0.500000| |3.427731|3.843834|4.201506|4.746040|6.234704|7.350833|4.807414|4.542294|4.686573|8.128078|10.252725|25.814301|0.083249|0.086159|0.106151|0.090089|0.108260|0.095893|0.082903|0.183179|0.121833|0.103929|0.108143|0.135612|0.500000| 511.216527 -2635.637723 963.272250 -71.358495 -1232.507442 720.877996 -511.629446 2.000808 4067800000000001 41A35DF229FFFFFE 413C2B8EC8BA2E89 40DC0C0000000000 C024000000000000 416096655FFFFFFF