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0.7812 0.8566 0.7740 0.6494 0.6401 0.5997 0.5391 0.7093 0.4081 0.8110 0.6159 0.5521 0.3053 0.6756 0.0743 0.3827 0.8238 0.5981 0.7552 0.8466 0.5516 0.6870 0.7103 0.8546 0.6864 0.4666 0.6397 0.7814 0.7104 0.2983 0.8380 0.7493 0.7654 0.8506 0.8571 0.8565 0.8363 0.8474 0.8568 0.8450 0.7162 0.7179 0.8474 0.8564 0.7452 0.8500 0.8534 0.8534 0.7026 0.8561 0.8454 0.8556 0.8426 0.8342 0.7728 0.2752 0.6662 0.4255 0.2586 0.0473 0.5329 0.4971 0.8472 0.6184 0.5708 0.3852 0.7220 0.4699 0.2293 0.4690 0.7663 0.4072 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 28 6 6 7 6 7 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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 1.00783 1024.74033 2735.70875 3445.31559 0.99979 -0.02017 0.00176 0.02019 0.99972 -0.01215 -0.00151 0.01219 0.99992 1 0.08452 0.03166 0.02514 1.76117 0.65970 0.52382 35.97 122.95 171.93 194.61 273.39 361.41 397.60 431.93 469.25 512.31 555.34 630.94 686.12 835.25 910.28 1004.39 1054.55 1070.44 1216.77 1251.91 1271.59 1291.57 1360.15 1379.40 1447.22 1460.20 1485.87 1552.04 1585.42 1591.21 1621.15 1639.93 1695.14 1710.98 1743.61 1758.04 1771.24 1802.70 1830.14 1858.00 1945.45 2024.84 2039.21 2042.24 2061.63 2073.06 2108.00 2125.16 2146.40 2176.25 2187.04 2245.42 2261.10 2267.25 2291.14 2327.91 2359.50 2365.02 2380.00 2392.43 2645.20 2711.40 4562.06 4588.72 4613.90 4617.76 4642.93 4658.52 4670.16 4699.94 4707.20 4718.58 4730.30 4860.08 5344.41 5420.52 5461.17 5515.04 0.270810 0.281566 0.282510 0.233379 -529.747077 -529.736321 -529.735377 -529.784508 1.647862D-04 MUNgauss RevisionA2.1 retrievium 01-Jan-2023 GDB_13 Smiles: CC1N=CNC1C1CNCC1N RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 23.834567 38.576443 12.867117 22.786112 10 6 7 7 3 |36.858105| |12.459860|36.858105| |7.825853|12.959120|53.358707| |6.055092|8.712312|20.647346|36.858105| |5.916649|8.229133|11.502543|13.797974|53.358707| |7.267581|12.245847|10.902265|8.467297|17.749346|36.858105| |6.259969|7.202568|6.925807|5.316766|10.429997|12.512027|36.858105| |5.231846|5.705032|5.529620|3.960108|6.696143|7.365756|12.407746|36.858105| |3.976189|4.067144|4.331734|3.202346|5.367680|5.052064|7.999127|13.083839|53.358707| |3.565938|3.767389|4.227422|3.288591|5.766005|5.016220|7.816458|8.155723|17.728793|36.858105| |4.226138|4.741378|5.331958|4.377025|8.618863|7.349661|12.297306|7.932930|10.588718|12.222198|36.858105| |3.611812|4.342013|5.219192|4.433360|8.584118|6.722343|7.604987|5.857857|7.412102|7.490342|13.033325|53.358707| |17.578208|8.896363|9.869363|5.306639|6.468678|5.402055|4.637405|4.142047|4.483222|2.972330|3.414264|4.129380|0.500000| |17.549233|8.726306|7.636060|4.689981|6.694865|6.413518|6.532822|6.137549|6.244608|3.853592|4.311924|4.837684|0.301418|0.500000| 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|5.879632|5.865714|5.511090|3.748930|5.940820|6.324661|8.620869|17.591531|12.364244|5.824580|5.644777|6.056243|0.130118|0.214226|0.139702|0.167309|0.086079|0.107483|0.160948|0.216209|0.500000| |4.515000|5.344108|5.367524|3.834475|6.321154|6.907389|8.770988|17.498913|12.438755|6.879135|6.808543|8.197164|0.103825|0.139415|0.111723|0.155823|0.088706|0.121504|0.213230|0.174169|0.303053|0.500000| |4.028214|3.857496|4.139760|3.034611|4.984601|4.522092|6.914527|9.431893|25.923045|9.367231|6.407272|6.123650|0.093013|0.132954|0.110154|0.102062|0.073054|0.095897|0.114680|0.197487|0.233378|0.183288|0.500000| |3.242088|3.287307|3.794204|2.962412|5.075123|4.152425|6.024702|5.954842|12.347753|17.566974|8.612822|7.878337|0.076208|0.097113|0.093267|0.084468|0.073442|0.104899|0.107669|0.162548|0.132655|0.139689|0.239195|0.500000| 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