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0.4492 5.6842 4.7145 10.9535 0.7672 25.2427 13.1716 4.5112 24.0360 1.2370 1.0494 0.5520 3.7270 12.2588 9.7205 1.3295 12.0666 7.8329 5.0278 10.8951 4.5428 4.7073 9.6631 15.2485 5.8326 10.8935 21.4545 53.3542 35.9389 5.3630 3.7207 36.9489 39.6765 93.3740 2.9989 16.9235 31.7269 1.1424 1.7734 2.8825 4.3263 1.0104 0.7956 1.2223 1.5449 0.4713 5.0660 1.9662 2.1649 2.1073 3.9498 3.8801 4.3629 11.1517 8.9362 4.5972 4.0232 5.1428 4.6602 1.1833 7.1661 3.0448 8.2506 8.8099 4.6690 2.5601 3.8933 2.7354 5.4654 3.8954 4.0192 7.4726 10.6724 4.5972 3.5976 7.4907 4.4133 2.5686 1.3142 11.8586 9.5585 2.8736 12.2470 15.2781 11.2446 10.8059 106.8092 21.4066 58.8830 64.9831 34.6768 132.4735 112.9341 98.0425 77.4732 40.7349 126.1685 50.4455 68.9286 186.7689 0.7444 0.7480 0.6684 0.6563 0.6989 0.7349 0.5455 0.3354 0.5425 0.7480 0.2368 0.6942 0.6522 0.7500 0.6081 0.4518 0.0773 0.0413 0.7028 0.7298 0.6815 0.5738 0.5097 0.6091 0.1455 0.7447 0.4134 0.6463 0.6586 0.6870 0.7471 0.6340 0.5753 0.4343 0.3911 0.6245 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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 6 6 6 7 7 6 6 6 6 6 7 6 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 12.00000 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1298.14424 2238.84094 2917.21981 0.99970 0.02133 0.01169 -0.02130 0.99977 -0.00234 -0.01173 0.00209 0.99993 1 0.06672 0.03869 0.02969 1.39025 0.80611 0.61865 39.97 68.15 164.59 240.25 293.39 426.39 443.59 469.77 536.81 599.47 649.86 657.12 817.28 837.71 922.82 975.59 1052.09 1193.30 1219.18 1361.92 1394.93 1426.23 1442.75 1470.44 1487.87 1526.92 1540.01 1606.86 1692.40 1731.44 1783.93 1826.06 1847.28 1883.67 1907.07 1935.87 2014.62 2039.92 2085.37 2110.65 2149.01 2176.48 2198.74 2228.49 2258.65 2316.06 2365.12 2374.04 2405.65 2673.47 2732.38 3764.16 4602.07 4613.88 4624.70 4671.57 4674.30 4694.96 4699.89 4720.93 4736.12 4834.64 4860.00 0.204416 0.214539 0.215483 0.167276 -510.258232 -510.248109 -510.247165 -510.295372 1.616871D-04 MUNgauss RevisionA2.1 retrievium 21-Dec-2022 GDB_13 Smiles: CC1CN2N=CC=C(CC#N)C12 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 32.888164 24.978222 15.552791

23.377774 8 6 7 6 2

|36.858105| |12.520869|36.858105| |7.322811|12.305589|36.858105| |5.640455|8.968282|13.051875|53.358707| |4.433663|5.739346|7.907319|18.889059|53.358707| |4.153358|4.928918|5.722652|11.501570|20.603512|36.858105| |4.644026|5.233508|5.129429|9.470915|10.715928|12.924074|36.858105| |6.055478|7.086708|5.839192|10.390138|9.053954|7.833056|14.404166|36.858105| |5.580912|5.555696|4.294262|6.651432|5.927866|4.957390|7.682178|12.594453|36.858105| |4.621037|4.887486|3.744763|5.793998|5.009837|3.971473|5.370653|7.657015|12.905512|36.858105| |3.886985|4.181008|3.287612|5.018621|4.343331|3.350628|4.206805|5.464255|7.296301|16.786906|53.358707| |7.114525|12.204036|8.906076|17.597270|10.309784|6.828653|7.846724|12.632306|7.281547|6.223805|6.866383|36.858105| |17.545026|8.869645|6.623951|6.491427|5.282685|3.557027|3.770341|4.553623|4.241062|3.693913|4.418738|5.343220|0.500000| |17.549529|8.767989|5.382970|6.300950|5.091215|3.630695|4.232483|5.651070|6.024712|5.232041|5.999660|6.168607|0.302675|0.500000| |17.539984|8.771867|6.673609|7.480014|6.382279|4.605480|5.278430|6.565421|5.936760|4.472742|4.981204|6.596843|0.302044|0.300181|0.500000| |8.892330|17.589041|8.673107|9.374431|6.327709|4.012605|4.208856|5.485422|4.729082|4.611694|5.709343|8.711869|0.211383|0.214592|0.173179|0.500000| |5.700885|8.443527|17.588632|12.091903|8.492608|4.583535|4.050574|4.473415|3.517816|3.221827|3.990670|6.399563|0.158010|0.124771|0.140553|0.215531|0.500000| |7.111685|8.613988|17.537654|12.170928|10.195032|5.742452|5.034834|5.355464|4.044116|3.394417|4.021037|6.745662|0.188468|0.141515|0.204695|0.174219|0.299434|0.500000| |3.439294|3.888296|4.505059|8.038400|13.035860|17.710922|8.647276|5.633094|4.070569|3.353118|3.942928|4.928965|0.084512|0.085033|0.106271|0.091262|0.106179|0.130208|0.500000| |3.924098|4.139618|4.018693|6.810000|7.762166|8.698165|17.707665|9.082394|7.027653|4.967484|5.365384|5.551793|0.090917|0.102883|0.125192|0.096280|0.092050|0.112593|0.212656|0.500000| |4.419556|4.308659|3.606838|5.590753|5.348969|4.692972|7.362720|8.891960|17.593477|9.142320|8.302339|5.423671|0.098584|0.129896|0.135456|0.104001|0.083965|0.097397|0.112505|0.223993|0.500000| |6.788160|5.808211|4.290287|6.092001|5.359516|4.302578|6.022253|8.842627|17.579239|9.181036|8.342101|6.400515|0.138457|0.222272|0.204692|0.136453|0.097731|0.115058|0.100213|0.154932|0.303231|0.500000| |5.570529|8.613325|6.554242|12.240082|8.126680|5.489765|6.220886|9.018484|6.586193|6.826361|8.080333|17.539520|0.123671|0.147168|0.138761|0.225426|0.151313|0.140488|0.117375|0.132788|0.139178|0.155318|0.500000| 509.956348 -2546.815876 918.699252 -70.518780 -1188.679056 678.216409 -510.462647 2.000993 BD16FFFFFFFFFFFD 41AA0E9BB5FFFFFC 4143642C6FA0BE80 40A7760000000001 C022000000000000 413B555C00000001