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0.8513 0.8561 0.7247 0.8571 0.6690 0.5286 0.3013 0.7744 0.6924 0.6018 0.6779 0.3805 0.6173 0.8533 0.5239 0.3211 0.4047 0.4253 0.8069 0.6563 0.8120 0.8132 0.8067 0.8361 0.8504 0.8299 0.8500 0.5816 0.8393 0.7913 0.8558 0.7423 0.5935 0.7016 0.8043 0.5326 0.7549 0.8178 0.5571 0.6292 0.8570 0.7946 0.8440 0.6865 0.7392 0.7513 0.7883 0.4242 0.7624 0.8044 0.7060 0.8234 0.5756 0.7455 0.7942 0.3486 0.4271 0.5962 0.1884 0.0806 0.7134 0.1160 0.8234 0.7781 0.8569 0.8209 0.6368 0.2904 0.3285 0.3384 0.7441 0.5062 0.3951 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 6 6 6 6 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 12.00000 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 1.00783 1244.86664 2579.38737 3025.30539 0.99997 -0.00760 0.00266 0.00760 0.99997 -0.00049 -0.00266 0.00051 1.00000 1 0.06958 0.03358 0.02863 1.44975 0.69968 0.59655 88.57 121.60 132.44 212.55 309.23 331.58 381.87 443.18 464.87 485.84 503.53 539.62 606.28 692.68 706.59 762.82 862.60 964.61 1048.72 1068.66 1126.92 1172.17 1194.11 1273.47 1317.10 1346.24 1365.84 1480.89 1511.06 1550.60 1556.50 1612.08 1633.73 1657.91 1663.83 1705.62 1771.38 1787.94 1824.35 1868.21 1905.52 2013.09 2054.79 2084.80 2102.40 2115.84 2160.56 2192.50 2222.48 2248.69 2261.43 2265.47 2301.81 2310.26 2346.35 2366.79 2369.82 2381.04 2390.74 2635.26 2694.91 2747.95 4566.55 4622.90 4634.13 4648.59 4661.58 4704.94 4717.05 4742.64 4763.59 4766.07 4780.97 4803.82 4817.77 4898.88 5421.23 5504.08 0.266606 0.278036 0.278980 0.229486 -496.568789 -496.557360 -496.556415 -496.605909 1.660037D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1NC(=N)C=CC(C)C1C=C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 23.579910 17.622283 35.839821 24.603112 7 6 7 6 1 |36.858105| |12.418257|36.858105| |7.656300|13.098561|53.358707| |6.074541|7.551252|18.849984|36.858105| |4.713974|5.316114|11.468481|15.052296|53.358707| |5.390417|6.191239|10.427276|12.813033|10.778078|36.858105| |5.362569|6.130455|8.394144|7.399348|7.057140|14.375631|36.858105| |5.952464|7.205733|7.962638|5.645828|5.608889|7.305836|12.631441|36.858105| |5.637381|5.491876|5.933933|4.266910|4.575686|5.270386|7.688013|12.349511|36.858105| |7.254840|12.321743|10.509564|5.944484|5.848965|6.060709|7.348366|12.305948|7.262046|36.858105| |5.851822|7.579080|6.927197|4.086775|4.423689|4.124702|4.881131|7.542276|6.407684|12.592495|36.858105| |4.229201|5.327255|5.606478|3.402021|3.834465|3.411974|3.929337|5.484696|4.739555|7.600082|14.444173|36.858105| |17.555195|8.852185|9.505987|5.592463|6.448010|4.612166|4.313438|4.503334|4.282008|5.395169|4.622433|3.603151|0.500000| |17.554766|8.724004|7.561141|4.585952|5.068901|4.354677|4.628687|5.563984|5.908528|6.659962|6.400969|4.513286|0.301979|0.500000| |17.594765|8.726056|9.328305|6.506234|6.806192|6.352977|6.282387|6.302364|6.270306|6.384372|4.971538|3.714435|0.302630|0.300948|0.500000| |8.982873|17.574827|12.901052|5.733490|6.143954|4.669737|4.613600|5.443274|4.446730|9.072366|7.511504|5.676243|0.220168|0.211440|0.174119|0.500000| |6.566431|9.200201|25.981519|9.770033|11.245362|5.743738|4.692780|4.500080|3.603472|5.770066|4.327939|3.661346|0.191386|0.137568|0.158758|0.240466|0.500000| |4.025273|4.357355|8.289093|10.120021|25.883501|7.807062|5.061327|3.843064|3.203639|3.774696|2.918695|2.560404|0.110609|0.091430|0.122887|0.103529|0.160581|0.500000| |4.300273|4.629908|7.664505|8.932475|10.173578|17.694919|9.338472|5.433214|4.369242|4.530505|3.360386|2.879375|0.107343|0.100044|0.141034|0.103606|0.129654|0.247230|0.500000| |4.270358|4.579047|6.257933|5.493207|5.865854|9.404236|17.651404|8.839342|7.052555|5.413713|4.071189|3.427498|0.099109|0.107286|0.139215|0.102094|0.103809|0.123217|0.236060|0.500000| |4.500494|5.464644|6.479910|4.641441|4.874812|5.870344|9.171247|17.491341|9.043739|9.046649|6.854804|5.688720|0.100688|0.120672|0.128706|0.126039|0.106465|0.094660|0.131367|0.221480|0.500000| |6.911686|5.752334|6.087940|4.376472|4.737207|5.183879|6.757318|8.658504|17.604910|6.448196|5.708870|4.188639|0.140964|0.207847|0.231525|0.127676|0.104109|0.091494|0.120413|0.168014|0.174141|0.500000| |4.950607|4.902840|5.196239|3.591125|3.964255|4.161807|5.562310|8.740507|17.589115|6.628935|7.202936|5.415376|0.107769|0.154639|0.141208|0.117835|0.090251|0.076678|0.098320|0.144636|0.217932|0.301291|0.500000| |4.441031|4.318686|5.058246|3.831912|4.244842|4.939372|7.207501|8.797075|17.549872|5.383382|4.801984|3.891211|0.099347|0.125967|0.141002|0.099965|0.087085|0.085074|0.120825|0.219573|0.217948|0.302733|0.303130|0.500000| |5.480186|9.101866|10.476862|5.941397|5.964579|5.851956|6.636847|8.988981|5.475720|17.569877|9.063948|7.385545|0.124784|0.137583|0.137757|0.218580|0.163013|0.106712|0.124053|0.140170|0.233249|0.134123|0.142130|0.124408|0.500000| |6.256710|6.734343|6.125162|3.710910|4.105215|3.751135|4.386237|6.402261|6.592665|8.572983|17.668215|9.231735|0.136046|0.218160|0.145389|0.185956|0.109391|0.075774|0.086635|0.104443|0.155245|0.176324|0.220285|0.134756|0.173173|0.500000| |3.751273|4.885927|5.565435|3.415245|3.878403|3.415319|3.875519|5.148353|4.183319|6.893267|9.080051|17.689097|0.090717|0.106123|0.093515|0.143501|0.101303|0.072145|0.080576|0.094348|0.157048|0.101898|0.126286|0.099223|0.221296|0.174097|0.500000| |3.670678|4.286586|4.639423|2.881805|3.337525|2.887677|3.277544|4.354137|4.091460|5.458770|9.097657|17.709799|0.089293|0.112115|0.090236|0.128740|0.086653|0.062489|0.069337|0.081765|0.125085|0.102943|0.133854|0.095999|0.144936|0.220725|0.289186|0.500000| 496.430726 -2608.097153 960.657594 -70.960609 -1221.969442 725.134045 -496.835396 2.000815 400FFFFFFFFFFFFB 4190BB59A3FFFFFF 4127CBE033333332 40A3680000000000 4010000000000000 4110693C00000000