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2.4089 1.7268 1.6638 2.7751 1.7397 8.9089 14.3045 6.4829 6.3104 6.5338 6.6626 6.9165 6.9327 7.0268 6.9723 7.0469 6.9420 7.3121 7.3909 7.6505 9.0413 9.2496 0.2049 0.3652 1.0813 2.2840 3.5173 0.8214 0.4447 0.1650 4.8587 5.1408 6.5564 2.8952 6.8981 23.0302 2.1788 13.8736 102.2549 7.8941 61.0238 16.7730 33.4954 23.4656 5.0600 5.3976 30.5251 9.4509 54.7123 29.2643 18.2597 7.2556 5.3476 0.9740 12.3294 13.6121 6.4006 47.2851 1.4049 15.7344 11.3003 15.0131 7.6290 0.6660 32.4854 8.2893 2.8756 4.2472 20.2428 5.3578 25.5443 3.9597 9.5943 9.9617 5.4625 130.2326 1.6001 3.5256 14.5574 1.6062 5.8238 178.8537 40.6509 21.8365 33.6467 45.8445 7.3693 32.3245 35.7637 59.8356 30.8060 19.6950 4.8554 33.9903 21.3701 5.2112 83.3829 3.0093 6.4931 3.6927 1.8366 0.7420 1.4633 2.6683 0.1857 1.8516 1.9700 1.2078 6.7252 3.0597 2.8935 3.8620 2.7695 4.1279 4.4004 6.4670 6.3736 7.7572 10.6414 5.0282 10.2573 5.8761 1.1770 2.2039 2.5477 2.0000 12.4622 2.4806 9.0448 4.0413 9.1511 2.1567 2.6129 0.4469 5.7736 3.7482 1.5960 5.3073 44.4159 8.7200 20.7339 13.0634 4.2404 2.2043 3.8932 11.5751 10.4003 8.6180 0.8568 4.8618 9.3673 10.1872 17.5302 16.3600 13.0525 90.1980 17.3661 90.6062 75.4142 56.5152 138.8648 40.1264 56.5961 81.4000 37.6391 71.4055 96.2715 60.7198 125.6812 79.0206 121.9468 76.9274 0.7499 0.7249 0.7481 0.7317 0.7459 0.2926 0.5611 0.7423 0.7439 0.6076 0.6352 0.4279 0.2996 0.5583 0.7497 0.3812 0.3245 0.4997 0.3084 0.7476 0.7156 0.1903 0.6998 0.4865 0.7096 0.7479 0.7494 0.6786 0.7480 0.3986 0.6002 0.4768 0.3812 0.6905 0.7458 0.3798 0.6445 0.7497 0.5014 0.4658 0.7497 0.3703 0.5024 0.3212 0.4358 0.7149 0.2273 0.4551 0.7449 0.4568 0.7294 0.7497 0.7084 0.3339 0.5739 0.7360 0.2489 0.6648 0.2398 0.1701 0.4915 0.0334 0.2323 0.1531 0.7425 0.5516 0.7138 0.2650 0.2405 0.1127 0.3358 0.3049 0.5861 0.2869 0.2598 0.8571 0.8405 0.8559 0.8450 0.8545 0.4527 0.7188 0.8521 0.8532 0.7559 0.7769 0.5994 0.4611 0.7166 0.8569 0.5520 0.4900 0.6664 0.4714 0.8556 0.8342 0.3198 0.8234 0.6545 0.8302 0.8558 0.8568 0.8085 0.8558 0.5700 0.7502 0.6457 0.5519 0.8169 0.8544 0.5505 0.7838 0.8569 0.6679 0.6355 0.8569 0.5404 0.6688 0.4862 0.6071 0.8337 0.3704 0.6256 0.8538 0.6271 0.8436 0.8569 0.8293 0.5006 0.7293 0.8480 0.3985 0.7986 0.3868 0.2907 0.6590 0.0646 0.3770 0.2655 0.8522 0.7110 0.8330 0.4190 0.3878 0.2026 0.5027 0.4673 0.7390 0.4458 0.4125 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 7 6 7 6 6 6 7 6 6 6 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 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 1025.90490 3635.10646 3917.30678 0.99994 -0.00716 -0.00823 0.00713 0.99997 -0.00314 0.00825 0.00308 0.99996 1 0.08443 0.02383 0.02211 1.75917 0.49648 0.46071 58.67 88.32 136.91 170.64 210.28 340.19 364.61 418.22 473.74 485.70 561.20 625.76 718.40 738.86 825.46 906.86 1056.32 1118.34 1164.10 1270.27 1296.80 1307.34 1368.79 1377.51 1484.84 1530.65 1534.48 1547.43 1553.53 1562.56 1626.58 1631.04 1645.37 1702.10 1709.24 1751.72 1792.33 1824.63 1849.48 1883.50 1972.54 1987.89 2003.14 2031.30 2064.07 2076.54 2112.84 2146.93 2173.22 2186.82 2209.51 2251.66 2297.31 2326.38 2338.30 2354.45 2365.22 2373.84 2702.99 2713.91 4581.52 4613.15 4640.54 4646.72 4702.29 4709.39 4732.70 4735.79 4766.42 4790.98 4844.69 4864.59 4909.54 5429.86 5490.81 0.254708 0.265772 0.266716 0.216724 -512.561079 -512.550015 -512.549071 -512.599062 1.676706D-04 MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1N=CNC1CC1NC1C=C RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 21.098061 43.270999 16.771830 24.831711 9 6 7 6 3 |36.858105| |12.513727|36.858105| |7.713581|13.001878|53.358707| |5.540859|8.735484|20.660648|36.858105| |5.188462|8.226851|11.493354|13.802817|53.358707| |7.233915|12.221206|10.813283|8.409456|17.697498|36.858105| |6.345969|7.259031|7.732959|5.935325|10.452899|12.415812|36.858105| |4.254417|4.817918|5.622942|4.594334|8.437586|7.532158|12.583036|36.858105| |3.492292|4.074790|5.235376|4.589212|8.419885|5.911123|7.471693|13.120379|53.358707| |3.396211|3.658402|4.592145|3.752812|6.263472|4.927211|7.176861|12.858557|17.808831|36.858105| |3.289408|3.397139|4.454192|3.569461|5.474279|4.199283|5.985444|7.261525|10.324453|12.825476|36.858105| |2.819316|2.817145|3.698383|2.885524|4.289102|3.309165|4.411684|5.095753|6.996764|7.701530|14.444358|36.858105| |17.579290|8.909385|9.582324|4.905897|5.908722|5.381320|4.695998|3.437710|4.016209|2.861470|2.817137|2.472122|0.500000| |17.532864|8.777426|7.588371|4.466591|6.160474|6.533604|6.067345|4.260675|4.589929|3.362498|3.178561|2.768529|0.301163|0.500000| |17.574247|8.776200|9.453639|5.319289|6.696508|6.501968|6.810449|4.441276|4.964690|3.669224|3.718838|3.177112|0.302344|0.300204|0.500000| |8.964024|17.511625|12.544675|6.949241|9.277920|8.851630|5.507291|4.113595|4.842686|3.179047|2.908185|2.467107|0.218261|0.212915|0.173892|0.500000| |4.326992|5.903804|12.630860|17.696617|12.213436|5.817486|4.681299|3.932317|5.688662|3.419587|3.340911|2.741675|0.111593|0.100011|0.119164|0.142049|0.500000| |4.286982|5.922699|8.409014|9.354866|25.950828|9.042029|7.346727|6.952040|11.166822|5.371408|4.575144|3.475242|0.101134|0.107054|0.118371|0.140345|0.218759|0.500000| |5.976198|8.722218|7.996032|6.123746|12.344678|17.560360|8.876350|7.052434|7.405628|4.573183|3.732060|3.030757|0.130301|0.168022|0.143609|0.230128|0.129384|0.199056|0.500000| |6.138090|6.650456|8.170966|6.297020|9.672948|8.850153|17.577631|8.860130|9.370688|6.848862|6.827691|4.856017|0.130386|0.150648|0.205289|0.136564|0.142144|0.196473|0.174174|0.500000| |6.996415|6.663515|6.711443|4.742975|7.609993|8.823055|17.542914|9.011556|7.583775|6.031321|5.282224|4.212408|0.139322|0.207921|0.211368|0.146185|0.106908|0.145037|0.209915|0.303246|0.500000| |3.941011|4.414615|4.989867|3.973593|7.222653|6.630592|8.738136|17.636973|12.035861|8.794404|5.452060|4.283691|0.089705|0.114769|0.109707|0.110459|0.095031|0.157063|0.202169|0.172646|0.216065|0.500000| |3.075941|3.589362|4.599649|4.000667|7.283190|5.035136|5.723282|9.267019|25.905478|9.282178|5.800943|4.392292|0.073546|0.083853|0.087169|0.090525|0.103139|0.190637|0.138680|0.142688|0.127975|0.229346|0.500000| |2.949624|3.127687|3.905322|3.140805|5.156027|4.058725|5.409693|8.776544|11.986975|17.666790|8.824166|7.151615|0.070289|0.082920|0.086994|0.077820|0.080524|0.119736|0.110187|0.139507|0.137310|0.221640|0.229048|0.500000| |3.544223|3.696022|5.049053|4.096994|6.047748|4.469171|6.228546|6.517307|9.617571|8.715935|17.707478|9.167180|0.084480|0.091832|0.113863|0.085947|0.107750|0.140964|0.105461|0.225266|0.145907|0.134019|0.146750|0.171698|0.500000| |2.581232|2.573459|3.324888|2.578832|3.876803|3.023341|3.931878|4.712785|6.334841|6.972423|9.077668|17.688999|0.063217|0.071841|0.079172|0.063751|0.067885|0.086558|0.079236|0.113740|0.107193|0.116941|0.116587|0.213125|0.173534|0.500000| |2.665608|2.623134|3.515154|2.710938|3.896061|2.968420|3.813771|4.106076|5.670989|5.511251|9.104465|17.723331|0.066021|0.071957|0.084314|0.063924|0.072593|0.086471|0.074988|0.119898|0.102310|0.097587|0.100488|0.141745|0.218641|0.289250|0.500000| 512.370044 -2609.742799 949.973588 -72.053705 -1219.452871 706.637082 -512.815790 2.000870 4050000000000002 4199DA61E3FFFFFD 41326267BE93E93C 40D3480000000000 C010000000000000 41679746E0000000