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0.2575 4.5380 5.9922 8.2660 0.3565 0.3317 11.2436 1.2283 6.4278 0.9352 4.1672 2.2568 0.9074 4.4282 29.6870 4.6698 8.0024 11.5987 20.7080 38.5720 23.2401 58.2230 51.1686 4.2204 36.6710 3.8841 13.2663 6.2258 3.1586 4.1208 3.6158 0.6631 11.5439 3.7266 4.4822 3.1683 6.8643 2.5058 36.8034 30.5488 30.1706 27.3520 20.5327 40.1004 10.4206 24.3545 42.2785 8.5663 1.5703 2.2786 2.7834 2.4054 26.8236 42.2306 348.3208 58.5442 43.2000 46.4905 35.8597 35.8081 48.2842 44.0830 18.8558 34.4572 8.6685 6.1450 1.4118 3.6360 1.0133 0.4486 0.5063 2.6127 0.2501 1.0784 0.2395 3.1926 0.4888 0.6239 0.3563 2.8120 4.7380 5.8634 2.0794 3.1008 6.2060 5.7390 2.1396 5.4477 2.3085 10.0580 9.5346 2.5837 3.9023 8.5436 6.5363 3.3689 3.3064 8.5434 7.1265 5.6130 12.5970 3.4375 4.0200 2.8741 5.5865 4.7185 1.2200 5.9823 3.0766 6.8958 11.2425 6.9905 1.9064 1.2666 2.3059 10.8178 4.8647 16.0988 19.6296 16.1145 10.1426 25.0762 9.6107 104.6747 124.1254 98.8433 157.2597 78.1325 80.1362 106.4503 83.9922 29.8998 93.2481 107.6173 125.5869 107.8218 69.7162 0.5924 0.7383 0.7425 0.7009 0.6696 0.5682 0.7241 0.7479 0.6814 0.7230 0.6381 0.7242 0.1085 0.2493 0.1559 0.5799 0.6870 0.5295 0.6925 0.4858 0.6783 0.2869 0.2480 0.5353 0.7078 0.2935 0.4185 0.7359 0.7269 0.7454 0.4728 0.6163 0.4220 0.4290 0.4504 0.6492 0.7048 0.4979 0.6464 0.5201 0.2268 0.5317 0.4334 0.6291 0.7401 0.6556 0.2188 0.5099 0.0561 0.7345 0.7032 0.7320 0.6926 0.1616 0.7331 0.2538 0.4316 0.0036 0.0486 0.1579 0.7357 0.7305 0.7491 0.7493 0.2585 0.4502 0.2053 0.1279 0.7484 0.7440 0.8494 0.8522 0.8242 0.8021 0.7247 0.8400 0.8557 0.8105 0.8392 0.7790 0.8401 0.1957 0.3991 0.2698 0.7341 0.8145 0.6924 0.8183 0.6539 0.8083 0.4458 0.3974 0.6973 0.8289 0.4538 0.5900 0.8478 0.8419 0.8541 0.6421 0.7626 0.5936 0.6004 0.6211 0.7873 0.8268 0.6648 0.7852 0.6843 0.3697 0.6943 0.6047 0.7723 0.8507 0.7920 0.3591 0.6754 0.1062 0.8469 0.8257 0.8453 0.8184 0.2783 0.8460 0.4049 0.6030 0.0072 0.0928 0.2728 0.8478 0.8443 0.8566 0.8567 0.4108 0.6209 0.3407 0.2268 0.8561 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 6 6 6 6 6 7 6 6 6 7 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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 1043.93296 2098.00707 2486.66616 0.99984 0.01649 0.00759 -0.01655 0.99983 0.00871 -0.00744 -0.00883 0.99993 1 0.08297 0.04128 0.03483 1.72879 0.86022 0.72577 155.22 165.05 291.95 309.98 322.07 337.77 392.32 412.92 439.67 504.39 576.78 709.17 775.37 825.91 946.53 976.14 1064.95 1122.28 1140.39 1200.64 1252.34 1284.52 1292.00 1383.60 1391.22 1463.60 1527.75 1556.26 1563.72 1589.70 1642.83 1702.90 1722.24 1750.91 1763.72 1791.76 1860.18 1954.65 1969.35 2010.67 2024.46 2048.17 2137.10 2169.15 2184.88 2239.25 2249.40 2259.62 2311.63 2341.59 2351.65 2366.30 2370.29 2581.77 2625.13 2698.75 4578.42 4610.48 4616.33 4687.87 4696.13 4704.19 4710.56 4770.76 4814.19 4887.67 4951.65 5379.01 5504.44 0.229616 0.239751 0.240695 0.194607 -511.426840 -511.416705 -511.415761 -511.461850 1.545833D-04 MUNgauss RevisionA2.1 retrievium 04-Jul-2022 GDB_13 Smiles: CC1C=CC2=NC3(C)C(N)C3N12 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 21.681681 32.841623 15.905060 22.456960 9 6 7 7 2 |36.858105| |12.458637|36.858105| |7.496241|12.543980|36.858105| |5.526718|8.068689|14.384493|36.858105| |5.586322|8.152574|8.453300|12.969836|36.858105| |4.307948|5.443143|5.438669|7.528166|15.045903|53.358707| |4.320984|5.140210|4.479118|5.263910|8.834942|17.931602|36.858105| |3.265450|3.759023|3.392923|3.896535|5.509846|10.386140|12.643117|36.858105| |5.039789|5.248521|4.291730|4.640578|6.780338|10.313675|12.640701|7.276929|36.858105| |5.495640|5.194271|4.523938|4.874041|6.392949|8.951830|7.476649|5.014619|13.325390|53.358707| |5.882542|7.167344|5.184902|5.383702|8.469966|10.816838|12.501552|7.082429|12.603065|10.166040|36.858105| |7.603423|13.167669|8.385447|8.355056|13.968221|11.528219|8.341529|5.255998|7.607971|8.874884|13.398142|53.358707| |17.539859|8.819737|6.726136|4.794893|4.480404|4.839405|3.491280|2.768331|3.916743|5.806402|4.451769|7.568552|0.500000| |17.550087|8.815038|5.481653|4.444160|4.836322|5.412661|4.291219|3.315427|5.256067|7.312900|6.181126|9.268397|0.301550|0.500000| |17.613736|8.822466|6.890887|5.621386|5.697693|6.152804|4.445584|3.305230|5.452047|9.268831|5.630007|9.382931|0.299364|0.300500|0.500000| |8.890260|17.497625|8.866022|6.158543|6.148162|6.138642|4.412574|3.451641|4.369979|5.616853|6.078281|12.398260|0.215178|0.212707|0.173812|0.500000| |6.414810|8.374929|17.734291|8.893545|5.769802|5.722538|3.576695|2.849669|3.495000|5.080907|4.054783|7.851391|0.185153|0.133075|0.163568|0.200924|0.500000| |4.318668|5.593774|8.833177|17.787136|8.449143|8.712388|4.446700|3.510778|3.898607|5.657749|4.260494|7.851057|0.109241|0.099772|0.124859|0.129465|0.201996|0.500000| |2.919931|3.274724|3.076046|3.588440|4.819522|9.319030|8.911060|17.551872|6.148293|6.441395|5.372038|5.916408|0.069820|0.081303|0.083989|0.082916|0.072969|0.093117|0.500000| |3.124069|3.468857|3.039465|3.340135|4.493180|7.567122|8.834850|17.551787|6.888887|6.331161|6.582199|6.317603|0.073937|0.091001|0.087001|0.090317|0.072130|0.083417|0.300646|0.500000| |3.058340|3.636759|3.347075|3.856005|5.274750|9.422744|8.899143|17.562974|5.474888|5.572990|6.082739|6.770049|0.073295|0.085416|0.084102|0.095594|0.078622|0.097639|0.301420|0.300556|0.500000| |4.206175|4.216697|3.487526|3.681478|4.955923|7.574548|8.780618|7.005722|17.611457|12.043152|8.752680|7.568727|0.094518|0.127514|0.123533|0.103050|0.081864|0.088841|0.167554|0.215606|0.143647|0.500000| |5.539174|4.730813|4.032442|4.102260|4.974437|6.697406|5.621537|4.173611|9.438095|25.913628|6.150661|7.346374|0.121244|0.158275|0.195114|0.107338|0.095859|0.098664|0.109745|0.113128|0.096920|0.221690|0.500000| |4.368401|4.251021|3.976807|4.469669|5.638520|8.624747|6.708027|4.898459|9.437688|25.897898|5.777530|7.089858|0.099523|0.116965|0.147229|0.096775|0.093382|0.111642|0.137883|0.123727|0.110389|0.204963|0.325759|0.500000| |5.237809|6.111184|4.383692|4.339913|5.990822|7.758743|8.240935|6.302349|8.411602|7.557316|17.708189|12.079481|0.115058|0.164809|0.132117|0.162292|0.099762|0.098731|0.131703|0.182254|0.158973|0.211596|0.139692|0.125508|0.500000| 511.208278 -2670.952484 981.279062 -71.392182 -1249.857325 738.200868 -511.656457 2.000877 4067800000000000 41A147AC1DFFFFFD 4139226EB745D170 40C5AE7FFFFFFFFD C026000000000000 41638E65FFFFFFFF