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1.7248 1.6632 1.7060 1.6953 1.8879 8.5384 25.2213 6.4399 6.3101 6.2763 6.4377 6.6140 6.8062 6.8916 6.8981 6.9112 6.9626 7.1118 7.0681 7.4857 7.7910 9.2852 1.4889 0.9918 1.5533 1.7230 1.5412 1.1266 0.1173 1.4237 1.0423 3.1591 0.3649 7.6014 2.8052 63.0191 7.8625 314.8201 3.9960 10.8779 20.3894 26.3658 0.2043 32.9635 1.9212 12.2991 3.4059 1.4825 0.4954 4.7807 41.0053 15.9197 8.6952 17.9234 9.0121 5.8613 8.1390 14.4719 46.3463 12.5904 19.8655 30.6948 22.2398 4.2120 4.5869 6.9203 30.5126 2.9242 25.9351 4.2223 12.8062 4.7831 25.6158 76.6028 3.0930 1.2649 2.3167 1.4117 2.6980 3.7330 179.3406 239.8232 20.4822 62.7217 46.3315 30.1876 41.5310 4.4689 46.5518 51.5221 56.8290 38.8693 51.0362 30.5261 13.7718 2.3918 24.8005 1.5675 1.1578 0.5884 0.6076 0.2794 0.4385 3.0174 1.7895 0.2947 1.6368 2.9327 5.2143 3.5590 4.0273 1.1816 5.3516 6.6789 2.6149 4.7544 3.3861 1.2691 4.9449 7.0119 15.5117 5.0929 9.9510 4.1454 9.5834 3.0395 5.5893 12.0099 7.4678 8.3586 4.0130 2.7432 11.9000 11.7107 7.6155 15.6821 7.2769 5.4199 11.9003 1.9877 1.0289 9.3194 11.8998 5.8811 23.4805 4.6546 2.7334 1.8809 2.4561 20.6467 14.4132 15.2180 14.3855 11.1980 6.8394 101.4505 312.6190 35.5996 81.0012 91.9368 156.3893 108.4786 101.7496 87.1316 75.4150 69.8813 40.1925 100.2096 36.7433 115.1272 63.0020 177.2049 0.7445 0.7410 0.7265 0.7223 0.1864 0.7135 0.3909 0.3672 0.5195 0.6936 0.5055 0.2241 0.4193 0.1314 0.6480 0.7419 0.4916 0.5852 0.7437 0.5966 0.6534 0.7035 0.2518 0.5839 0.7361 0.3626 0.2655 0.3798 0.7492 0.6185 0.2915 0.4088 0.2733 0.2570 0.3279 0.4696 0.4663 0.6346 0.2421 0.5274 0.6291 0.3182 0.7494 0.6554 0.5942 0.3173 0.6980 0.3803 0.7361 0.4430 0.7500 0.7462 0.7453 0.6802 0.7494 0.7302 0.7473 0.7361 0.2082 0.3101 0.7014 0.1051 0.0884 0.0850 0.1871 0.4710 0.7468 0.2502 0.4186 0.7484 0.6473 0.5687 0.4114 0.1634 0.3016 0.8535 0.8512 0.8416 0.8388 0.3143 0.8328 0.5621 0.5372 0.6837 0.8191 0.6715 0.3662 0.5909 0.2322 0.7864 0.8518 0.6592 0.7383 0.8530 0.7473 0.7904 0.8259 0.4023 0.7373 0.8480 0.5322 0.4195 0.5506 0.8566 0.7643 0.4514 0.5804 0.4292 0.4089 0.4939 0.6391 0.6360 0.7765 0.3899 0.6906 0.7723 0.4828 0.8567 0.7918 0.7455 0.4817 0.8221 0.5510 0.8480 0.6140 0.8571 0.8547 0.8541 0.8097 0.8567 0.8441 0.8554 0.8480 0.3447 0.4735 0.8245 0.1902 0.1625 0.1567 0.3153 0.6404 0.8550 0.4003 0.5902 0.8561 0.7859 0.7251 0.5829 0.2809 0.4634 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 7 6 6 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 14.00307 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 1.00783 1.00783 900.72291 3420.21267 3893.02195 0.99996 -0.00868 0.00190 0.00866 0.99993 0.00809 -0.00197 -0.00807 0.99997 1 0.09616 0.02532 0.02225 2.00366 0.52767 0.46358 34.10 119.24 144.76 180.46 262.32 318.94 351.17 374.68 407.04 500.19 520.66 660.42 694.67 728.30 817.93 911.31 1031.40 1079.74 1139.50 1230.21 1260.54 1272.33 1281.84 1331.37 1417.32 1432.97 1466.55 1495.44 1556.79 1603.60 1640.85 1695.85 1724.08 1740.96 1745.68 1777.31 1814.17 1835.09 1852.72 1881.91 1931.09 1968.09 2006.52 2041.81 2083.49 2120.96 2129.38 2189.50 2204.38 2238.62 2259.59 2295.73 2346.42 2354.10 2357.97 2362.28 2362.79 2410.22 2573.44 2773.24 4591.40 4602.37 4606.89 4609.87 4667.78 4678.54 4688.11 4695.77 4704.04 4708.02 4747.82 4748.45 4900.89 4986.11 5501.91 0.253000 0.264180 0.265124 0.214895 -512.547541 -512.536361 -512.535417 -512.585646 1.684689D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N=C1C=CNC1C RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 21.760074 13.995104 43.239730 23.614195 10 6 7 7 3 |36.858105| |12.574434|36.858105| |7.186777|12.365056|36.858105| |5.542507|9.123662|12.398622|36.858105| |7.558464|13.001916|9.083631|12.959647|53.358707| |5.708038|7.904178|5.729367|7.770190|18.509238|53.358707| |4.373445|5.380899|4.477511|6.159913|11.544467|20.614037|36.858105| |3.796212|4.435479|4.072126|5.589104|9.114833|10.414686|13.023082|36.858105| |3.047344|3.432741|3.190879|4.114007|6.302454|7.432375|8.455352|14.290994|36.858105| |2.873926|3.239943|2.934093|3.692503|5.695891|7.329460|8.140754|8.356977|13.787197|53.358707| |3.412639|3.941698|3.366562|4.250091|7.028986|10.681939|12.482125|7.945991|8.263733|17.662004|36.858105| |3.366787|3.621093|2.982914|3.486063|5.941316|8.403669|7.520824|5.529777|5.699226|10.395778|12.480870|36.858105| |17.526551|8.832501|6.313898|4.617772|7.524819|6.092626|3.557690|3.137204|2.605304|3.390920|2.914157|2.900940|0.500000| |17.546232|8.865662|5.367561|4.713714|9.155207|8.061371|4.573192|3.836976|3.134633|4.111612|3.672245|3.814346|0.300893|0.500000| |17.558052|8.853402|6.649150|5.279972|9.401385|6.875689|4.158360|3.860667|3.077750|3.829729|3.223370|3.156514|0.299972|0.300985|0.500000| |8.858259|17.506154|8.765428|7.359589|12.325662|10.366794|5.080132|3.986354|3.214085|4.308016|3.960948|3.680244|0.212201|0.212431|0.173327|0.500000| |5.726293|8.454340|17.607152|8.470792|8.572086|6.364120|3.757956|3.406651|2.784380|3.566203|2.986488|2.671078|0.156173|0.124869|0.143401|0.215019|0.500000| |6.834473|8.661925|17.582283|8.674344|9.797014|6.450773|3.957193|3.827125|3.024030|3.702182|3.024270|2.724389|0.170024|0.139524|0.203229|0.172949|0.299192|0.500000| |4.622983|7.244998|8.683729|17.519721|12.177735|10.073913|5.929469|5.076504|3.962522|5.080471|4.367530|3.494760|0.112156|0.114404|0.117783|0.196466|0.213127|0.172417|0.500000| |4.542205|6.299428|8.408781|17.577881|11.983359|8.384193|5.677336|5.954465|4.360474|5.057234|4.008387|3.245154|0.107277|0.109950|0.128489|0.144931|0.178408|0.210832|0.298903|0.500000| |3.958781|4.579236|4.429611|6.068871|9.406197|8.835384|8.429042|17.828740|8.852222|7.844304|5.547389|4.333777|0.090448|0.107164|0.116777|0.109183|0.100420|0.120558|0.141887|0.196450|0.500000| |2.681940|2.952778|2.820448|3.521821|5.185685|5.742224|5.767779|8.831451|17.739766|12.236196|5.752021|4.498681|0.064731|0.075999|0.076428|0.076607|0.069227|0.075883|0.093850|0.106364|0.201843|0.500000| |2.591703|2.835601|2.567746|3.110770|4.778749|5.936808|5.952500|6.131413|9.365122|25.989562|9.012551|7.327578|0.063198|0.076418|0.070768|0.077347|0.064405|0.066920|0.086953|0.086847|0.129461|0.218454|0.500000| |3.186319|3.772061|3.283625|4.134621|6.426399|9.526058|8.865223|6.031793|6.187167|12.374430|17.596994|8.871112|0.077318|0.093845|0.082114|0.109718|0.083108|0.080456|0.125121|0.106536|0.127393|0.130868|0.195599|0.500000| |3.423167|3.531178|2.912288|3.348245|5.803217|7.627331|6.871200|5.683112|5.853155|9.446134|8.804805|17.549806|0.081124|0.109033|0.091593|0.096259|0.071570|0.075618|0.090090|0.088126|0.126552|0.131656|0.194129|0.173403|0.500000| |3.739615|3.994262|3.155829|3.582145|6.252936|9.035196|6.840893|4.787719|4.570546|7.586994|8.865733|17.591446|0.089680|0.121472|0.094068|0.116687|0.078929|0.078890|0.100320|0.089597|0.109469|0.103041|0.145005|0.213535|0.300919|0.500000| |2.842715|3.029254|2.573325|2.961014|4.796641|6.349105|5.477920|4.445454|4.883060|9.296098|8.794267|17.531021|0.069839|0.088207|0.074452|0.086455|0.065296|0.065774|0.083717|0.077612|0.100028|0.113383|0.206600|0.212566|0.299982|0.300581|0.500000| 512.384262 -2625.366421 958.070143 -72.039005 -1226.951020 714.150477 -512.800544 2.000812 402FFFFFFFFFFFFD 41954690AFFFFFFC 412E4239DDDDDDD8 40DBE00000000001 C040000000000000 4191145150000001