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2.9255 1.6738 1.7301 1.6961 1.8566 2.0131 17.2737 14.4903 6.3976 6.2288 6.4137 6.5463 6.7572 6.7325 6.6243 6.8548 6.8736 6.9418 7.0810 7.1543 7.1610 7.3604 8.8969 0.5246 0.6755 1.3816 8.4863 0.9842 4.3388 3.3186 4.0525 2.5608 2.4696 0.1906 6.6684 2.9871 1.6968 26.9226 8.1096 7.0055 37.3012 5.5323 10.7498 11.1560 47.1311 3.7508 4.9566 2.0435 5.6119 0.1477 22.4944 2.2269 10.2393 14.1602 8.7629 40.1650 0.6320 22.1983 15.2959 16.0039 1.8729 2.3342 7.7852 15.7303 96.1972 5.8041 9.9586 7.9439 14.3207 25.2161 24.7799 10.9497 3.2768 14.7720 12.7259 51.0669 8.9510 0.4344 2.1400 15.0338 12.0516 244.6545 5.2927 46.8795 31.8478 24.8782 73.7861 15.9707 45.7039 40.3885 61.3989 18.5832 25.4912 25.2144 35.8143 9.5821 38.9827 0.4856 1.7392 1.7043 0.2557 0.4961 1.3177 0.4128 0.4873 0.8386 2.5911 1.3213 3.9864 1.1476 2.1697 4.7893 4.2865 0.6575 4.8353 14.3163 13.8911 3.7732 6.3639 3.1535 8.6232 2.1524 5.2167 1.6579 9.5060 1.4131 0.5407 0.6396 2.2092 6.7256 7.8702 2.1264 0.4257 7.9026 14.2648 6.2763 4.3792 4.5728 10.4912 7.1263 0.8766 1.4696 2.4517 6.1259 3.1329 3.0777 3.0163 3.2222 1.7875 20.1289 4.7033 21.3248 8.9547 12.3390 18.9566 2.8862 16.5471 23.8820 102.8531 93.6927 120.2390 77.3952 101.2962 78.2190 122.4775 74.8167 84.8151 22.1203 63.0065 43.3303 82.1159 198.0625 126.9444 0.7494 0.7500 0.6665 0.7500 0.7168 0.6248 0.7312 0.3104 0.4378 0.6529 0.7422 0.3463 0.1254 0.4957 0.7459 0.5068 0.3176 0.7498 0.0139 0.5010 0.3982 0.4736 0.7421 0.4967 0.5231 0.3229 0.2518 0.1805 0.3503 0.7146 0.0917 0.4472 0.6131 0.4563 0.6227 0.7017 0.5114 0.4569 0.7500 0.7119 0.7434 0.6320 0.7384 0.2571 0.7495 0.7441 0.4778 0.5064 0.7444 0.7200 0.6422 0.6625 0.7057 0.7457 0.7205 0.7472 0.6398 0.5097 0.2880 0.1793 0.1851 0.0308 0.1255 0.3783 0.6077 0.4485 0.0767 0.6674 0.5788 0.3800 0.6200 0.4261 0.7373 0.1689 0.3188 0.8568 0.8571 0.7999 0.8571 0.8350 0.7690 0.8447 0.4737 0.6090 0.7900 0.8520 0.5144 0.2229 0.6628 0.8545 0.6727 0.4821 0.8570 0.0275 0.6676 0.5696 0.6428 0.8519 0.6637 0.6869 0.4881 0.4023 0.3058 0.5188 0.8336 0.1680 0.6180 0.7601 0.6267 0.7675 0.8247 0.6767 0.6272 0.8571 0.8317 0.8528 0.7745 0.8495 0.4090 0.8568 0.8533 0.6466 0.6724 0.8535 0.8372 0.7821 0.7970 0.8275 0.8543 0.8375 0.8553 0.7804 0.6753 0.4472 0.3040 0.3124 0.0598 0.2230 0.5489 0.7560 0.6192 0.1424 0.8005 0.7332 0.5507 0.7654 0.5975 0.8488 0.2890 0.4835 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 26 27 6 6 6 6 7 7 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1023.70039 2723.52494 3041.22767 0.99996 -0.00830 0.00261 0.00832 0.99992 -0.00971 -0.00253 0.00973 0.99995 1 0.08461 0.03180 0.02848 1.76296 0.66265 0.59343 68.42 100.13 136.33 148.53 199.02 339.86 348.25 391.40 537.34 577.77 590.58 676.73 729.08 780.85 868.66 901.52 973.89 1090.00 1131.42 1247.03 1278.14 1286.22 1403.67 1444.17 1472.90 1486.69 1504.15 1520.91 1547.90 1598.86 1645.04 1657.68 1716.23 1742.22 1789.91 1824.86 1848.33 1870.36 1944.53 1948.79 1976.26 1987.32 2015.67 2046.25 2058.34 2142.47 2157.38 2165.07 2197.34 2246.17 2251.96 2324.15 2340.10 2348.21 2351.76 2362.80 2401.16 2410.38 2652.67 2763.53 4579.61 4595.01 4599.35 4638.63 4648.57 4652.91 4672.36 4677.63 4689.57 4722.25 4750.09 4780.79 4813.15 4848.32 5389.88 0.254335 0.265258 0.266202 0.216803 -512.544603 -512.533680 -512.532736 -512.582136 1.656884D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1CCN1N1CC=CCC1=N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 21.337678 16.659508 37.507207 23.712355 10 6 7 8 2 |36.858105| |12.558741|36.858105| |7.210157|12.331349|36.858105| |5.544738|8.939557|12.360156|36.858105| |7.575312|12.988683|9.155217|12.987309|53.358707| |5.676637|7.640041|5.636542|7.588161|18.746509|53.358707| |4.693079|5.312961|4.327866|5.553311|11.077922|17.860140|36.858105| |3.597695|3.929576|3.304395|4.032137|7.025318|10.479493|12.743141|36.858105| |3.280455|3.661135|3.083491|3.701002|6.183553|9.197972|7.706201|14.496531|36.858105| |3.535720|4.188770|3.466380|4.164352|6.881313|10.504276|6.496833|7.730063|12.719496|36.858105| |4.534159|6.056360|4.778182|6.091235|10.777751|18.925994|7.609201|6.619873|7.442896|12.513749|36.858105| |4.375864|6.200525|5.189518|6.289049|9.422490|11.304454|5.239018|4.604919|5.107821|7.810275|15.059189|53.358707| |17.525012|8.834736|6.328791|4.606467|7.536865|6.007866|3.718745|3.014689|2.826222|3.075541|3.815762|5.250777|0.500000| |17.531343|8.839122|5.368603|4.690696|9.117849|7.996284|5.022767|3.951063|3.603745|3.828428|4.723573|5.912469|0.301491|0.500000| |17.553874|8.832765|6.688701|5.352033|9.450705|6.989875|4.641029|3.498412|3.086876|3.195621|3.978957|5.112136|0.300009|0.300789|0.500000| |8.852892|17.612495|8.749463|7.094404|12.209948|9.575558|4.743201|3.765798|3.705149|4.506994|6.629625|10.356556|0.212633|0.211329|0.173257|0.500000| |5.700131|8.492155|17.617917|8.502326|8.701366|6.263980|3.589288|2.890962|2.781729|3.187376|4.270668|6.751212|0.154696|0.124527|0.142764|0.217411|0.500000| |6.916762|8.637429|17.580221|8.636685|9.679177|6.386610|3.941944|3.030881|2.772490|2.998411|3.903894|5.514273|0.173623|0.140178|0.205411|0.173767|0.299271|0.500000| |4.544380|6.987743|8.662656|17.648589|12.090849|9.436302|4.968006|3.884425|3.753087|4.445125|6.626250|10.484109|0.109985|0.111836|0.117702|0.183238|0.214983|0.173105|0.500000| |4.640992|6.301830|8.447771|17.555595|12.082234|8.407813|5.282375|3.871609|3.452132|3.681013|4.938694|6.596743|0.108993|0.111474|0.133716|0.142132|0.177678|0.213127|0.298204|0.500000| |4.181983|4.790830|4.297312|5.834885|10.104110|12.456729|17.500249|8.983525|6.028741|5.209314|6.089646|6.286576|0.094062|0.117661|0.119984|0.116165|0.098575|0.111564|0.142457|0.170046|0.500000| |5.293417|5.370773|4.232287|4.968246|10.107660|12.574842|17.559237|8.972207|5.964812|5.122249|5.845972|5.995517|0.113305|0.164306|0.151220|0.128650|0.096484|0.111251|0.118898|0.132203|0.304550|0.500000| |3.178846|3.338887|2.889730|3.434510|5.729739|7.545179|8.692349|17.695402|9.146843|5.520543|4.820391|4.977777|0.075182|0.096609|0.088164|0.087990|0.070743|0.075612|0.091065|0.094566|0.208566|0.210946|0.500000| |2.798229|3.045782|2.628069|3.071673|4.920432|6.657676|5.514947|9.152878|17.694896|8.637189|5.400752|5.624516|0.068524|0.085163|0.073726|0.086166|0.067008|0.066582|0.087057|0.080865|0.130107|0.129297|0.218967|0.500000| |3.041774|3.623271|3.169999|3.829131|5.832533|7.994308|5.097568|5.952469|8.943488|17.538788|8.992569|9.780117|0.075222|0.088990|0.077308|0.108656|0.083012|0.076420|0.118313|0.095703|0.124228|0.113978|0.128963|0.209894|0.500000| |3.485734|3.982826|3.224777|3.648511|6.033509|8.414150|5.234830|6.048728|8.944641|17.507372|9.003245|9.373282|0.085970|0.107585|0.085796|0.123376|0.083777|0.077936|0.106844|0.088986|0.117225|0.125529|0.130138|0.205610|0.304750|0.500000| |3.648270|4.762801|4.146422|4.788393|6.921530|8.257445|4.360602|4.150038|4.877389|7.785206|10.183321|25.853009|0.092320|0.102407|0.088143|0.160694|0.114210|0.093682|0.160585|0.109152|0.108095|0.103652|0.093572|0.114665|0.225173|0.204908|0.500000| 512.340762 -2675.688514 983.238874 -72.067585 -1252.176463 739.377520 -512.798944 2.000894 BC11B578BFFFFFFC 41968E9607FFFFFD 41300A5F4FA4FA4E 40F2670000000001 C020000000000000 418D273400000002