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1.6637 1.6888 1.6729 1.6843 1.8041 1.8340 20.6038 15.5845 6.2405 6.4815 6.3889 6.3000 6.2922 6.7557 6.8873 6.8452 6.9153 6.8259 6.9481 7.1205 7.1839 7.2336 7.4779 0.9287 2.7639 2.3390 4.4768 1.2252 3.0629 0.4512 4.3987 2.0294 0.6981 0.7664 2.2004 2.1008 1.6318 4.7105 9.0673 6.2503 12.9806 6.0203 2.7621 1.8385 37.4149 15.2935 2.5366 4.7743 10.7801 12.1376 2.4808 0.7423 16.2819 6.6655 11.6862 9.4524 16.0311 2.5885 71.4103 22.3831 5.0715 29.0057 8.3542 4.8388 30.4016 1.5709 14.0838 45.7314 54.4455 4.3027 2.5843 116.5216 3.1626 7.3335 0.2687 3.7265 6.4485 1.9685 19.3402 22.2310 12.6261 43.5237 96.2053 68.6887 96.2024 5.4681 74.6552 31.7082 9.7778 44.1489 11.8661 20.9275 92.9449 125.1039 44.3678 24.1044 12.7555 13.7558 0.1944 0.1111 0.6205 2.8005 2.6675 0.7309 0.4850 0.7942 0.6480 0.6264 1.5494 3.1057 1.0476 1.2148 3.0635 1.0548 2.0388 2.6204 3.2834 10.5326 9.7488 3.2310 7.5354 6.9038 1.2702 8.3998 7.5224 8.2543 4.7611 6.4348 2.9155 2.3761 4.7327 6.5416 8.7275 5.5730 4.1126 11.3710 7.1520 2.3528 4.5167 1.5927 5.1455 2.3273 9.1695 1.2991 3.0511 1.7221 10.9551 7.8569 15.4514 14.0105 21.7543 12.2432 11.0949 1.8615 29.7944 8.7752 93.3932 11.2184 74.3909 50.9709 47.9622 107.0621 190.6742 123.9821 95.0875 12.3955 64.6613 188.6027 105.4387 57.5282 51.1921 78.6082 94.6909 0.6736 0.7075 0.6421 0.6077 0.4481 0.3293 0.4807 0.5358 0.7115 0.7482 0.2762 0.5603 0.7195 0.5488 0.3556 0.6533 0.7298 0.6295 0.7400 0.0651 0.1263 0.7500 0.3949 0.5782 0.7041 0.5489 0.5408 0.2221 0.4363 0.7195 0.7125 0.6891 0.7478 0.6865 0.4500 0.7288 0.7475 0.5199 0.4468 0.7034 0.5287 0.7132 0.6397 0.7254 0.4176 0.6537 0.7165 0.7383 0.6914 0.7479 0.7478 0.7440 0.6941 0.7269 0.7480 0.7243 0.7038 0.7404 0.1273 0.6967 0.1795 0.5165 0.6404 0.0828 0.0153 0.5319 0.7264 0.7497 0.5906 0.3610 0.1748 0.7424 0.6848 0.4213 0.1937 0.8049 0.8287 0.7820 0.7560 0.6189 0.4954 0.6493 0.6978 0.8314 0.8560 0.4329 0.7182 0.8369 0.7087 0.5247 0.7903 0.8438 0.7727 0.8505 0.1223 0.2243 0.8571 0.5662 0.7327 0.8263 0.7088 0.7020 0.3635 0.6076 0.8369 0.8321 0.8159 0.8557 0.8141 0.6207 0.8431 0.8555 0.6841 0.6177 0.8259 0.6917 0.8326 0.7803 0.8409 0.5891 0.7906 0.8348 0.8494 0.8176 0.8558 0.8557 0.8532 0.8194 0.8419 0.8558 0.8401 0.8262 0.8508 0.2258 0.8212 0.3043 0.6812 0.7808 0.1530 0.0301 0.6944 0.8415 0.8569 0.7426 0.5305 0.2976 0.8522 0.8129 0.5928 0.3246 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 7 7 6 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 14.00307 14.00307 12.00000 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 789.20982 3083.79266 3510.64029 0.99997 -0.00320 0.00770 0.00306 0.99984 0.01754 -0.00776 -0.01751 0.99982 1 0.10975 0.02809 0.02467 2.28677 0.58523 0.51408 91.19 115.25 196.98 248.02 272.81 332.65 353.96 404.79 416.72 526.83 553.18 611.54 688.25 743.46 778.51 821.57 854.55 990.87 1070.49 1108.30 1251.08 1281.68 1367.75 1413.43 1465.01 1493.12 1506.15 1602.83 1619.17 1684.43 1707.47 1734.02 1764.31 1792.66 1810.13 1842.52 1858.40 1867.22 1885.33 1905.29 1995.91 2003.75 2032.09 2104.41 2135.75 2169.80 2190.59 2257.24 2274.92 2297.42 2345.24 2349.57 2361.97 2365.45 2366.45 2374.27 2403.54 2408.19 2648.52 2718.57 4557.27 4587.46 4594.40 4597.60 4603.36 4666.66 4685.27 4691.85 4696.27 4701.16 4711.75 4767.02 4790.57 4828.55 4894.04 0.253675 0.264634 0.265579 0.217028 -512.533298 -512.522339 -512.521395 -512.569946 1.628409D-04 MUNgauss RevisionA2.1 retrievium 20-Dec-2022 GDB_13 Smiles: CC1CN2N=C(C=CC12)N(C)C RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 20.498363 41.751104 13.222789 22.451054 8 6 7 6 2 |36.858105| |12.534987|36.858105| |7.238957|12.337126|36.858105| |5.545342|9.066820|13.057230|53.358707| |4.235055|5.657703|7.823011|18.590324|53.358707| |4.018854|4.901477|5.865748|11.374232|20.517372|36.858105| 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|5.678418|8.513043|6.377285|12.114963|8.235324|5.536713|6.203531|8.965087|17.512306|5.430599|3.383027|3.598153|0.124778|0.154350|0.140236|0.221245|0.142623|0.141696|0.131885|0.200379|0.500000| |2.960911|3.413146|4.415994|6.748834|10.108640|7.254966|4.803213|3.882130|3.830763|12.456018|17.649424|5.703173|0.076418|0.072532|0.087755|0.083667|0.114429|0.134416|0.121195|0.089917|0.092922|0.500000| |2.461866|2.750504|3.263695|5.069001|6.957328|5.762956|4.243585|3.356783|3.154457|12.555705|17.576670|7.366009|0.063314|0.062332|0.073084|0.068704|0.084427|0.096663|0.115983|0.080513|0.079800|0.300558|0.500000| |2.651588|3.124664|3.804110|6.378498|9.484277|6.829439|4.518360|3.685323|3.698857|12.224791|17.510916|6.883030|0.067766|0.066909|0.076415|0.079098|0.099536|0.106539|0.113638|0.085524|0.094972|0.301705|0.299343|0.500000| |2.570255|2.938232|3.204946|5.514300|7.227340|6.707472|5.385634|4.134166|3.728114|12.228225|7.019412|17.468824|0.063786|0.067483|0.074821|0.074171|0.080066|0.088830|0.147356|0.098308|0.100279|0.142029|0.178521|0.201691|0.500000| |2.431862|2.661883|2.925801|4.684774|6.031986|5.755178|4.930249|3.699307|3.205042|12.482913|7.207024|17.589195|0.061021|0.063472|0.072809|0.066317|0.073209|0.085020|0.149996|0.090925|0.083240|0.147501|0.225273|0.169488|0.300289|0.500000| |2.847767|3.132175|3.295377|5.491072|6.841088|7.262756|7.342387|5.054486|4.017305|12.337224|5.677574|17.625873|0.069291|0.075314|0.085691|0.076815|0.079566|0.094216|0.241859|0.122830|0.104804|0.127114|0.147826|0.140927|0.301157|0.302575|0.500000| 512.363621 -2663.178662 976.735334 -72.042611 -1246.122318 733.335340 -512.786978 2.000826 BD26FFFFFFFFFFEE 41933E078BFFFFFB 412B5DE899999992 40A7760000000001 C022000000000000 413B555C00000001