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MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1(N)CNC1CC1(CN)CC1 RHF 6-31G(d) (6D,10F) C1 169.157898 |X|Y|Z| 43.843241 22.143144 16.123233
25.014857 8 6 7 7 1
|36.858105| |12.502816|36.858105| |7.885705|13.186255|53.358707| |7.479137|12.283526|9.963159|36.858105| |6.403991|9.043742|7.707256|13.004099|53.358707| |7.353326|12.289084|10.311871|9.096602|17.607128|36.858105| |6.268930|7.149181|7.376227|5.486674|10.090298|12.510567|36.858105| |4.187835|4.748082|5.445349|4.192256|7.727995|7.397597|12.493569|36.858105| |3.643777|4.085436|4.587258|4.045174|7.888896|5.992969|7.432809|12.489336|36.858105| |2.863203|3.131759|3.711336|3.114463|5.528117|4.170611|4.949330|7.652764|13.080988|53.358707| |3.460490|3.695724|4.549355|3.218796|5.386320|4.925292|7.405561|12.680875|7.284184|8.959402|36.858105| |3.475486|4.025499|5.094253|3.537926|5.931096|5.671729|7.372758|12.714084|7.323885|8.653418|12.699149|36.858105| |17.576050|8.811655|9.768621|5.470247|6.992937|6.456106|6.459061|4.277041|3.539606|3.852368|3.706300|3.616109|0.500000| |17.593535|8.799966|7.704601|7.066050|9.325836|6.851789|6.302068|4.298150|3.917166|4.130915|3.498446|3.404413|0.299802|0.500000| |17.512856|8.852143|9.673617|6.573379|6.992043|5.426923|4.627991|3.387845|3.043105|3.368084|2.895154|2.925256|0.301375|0.301757|0.500000| |7.393248|9.350309|25.872882|6.379645|6.440914|5.620707|4.352400|3.341416|2.904862|3.272365|2.876543|3.134847|0.184675|0.147276|0.219147|0.500000| |5.761976|9.348243|25.887622|6.927385|7.413190|6.992013|4.886473|3.870922|3.321308|3.704574|3.225428|3.767633|0.146496|0.127221|0.148116|0.327485|0.500000| |5.533831|8.660613|9.518371|17.471336|12.051537|7.194273|4.584181|3.762279|3.654918|3.966722|2.957570|3.357683|0.122841|0.141143|0.144343|0.172390|0.212910|0.500000| |7.032372|8.374487|7.811948|17.547396|12.012532|6.285843|4.493327|3.548755|3.525585|3.804915|2.826577|3.003132|0.140196|0.199832|0.191890|0.154321|0.147315|0.299108|0.500000| |4.800712|6.412774|6.386166|9.070299|25.925042|9.013806|6.085978|5.441020|6.138236|5.941990|3.808309|4.331370|0.113060|0.140789|0.113329|0.111173|0.133050|0.222067|0.192010|0.500000| |5.500006|8.837554|10.120924|7.361633|12.149458|17.451531|8.902149|6.983668|5.606688|5.610965|4.842693|6.296720|0.141517|0.138608|0.123547|0.149987|0.221864|0.195648|0.144853|0.222593|0.500000| |6.742132|6.463632|6.431260|5.233195|9.525899|8.895649|17.539409|8.879849|6.824143|6.352099|6.257681|5.513172|0.191585|0.214188|0.135873|0.111403|0.115597|0.117029|0.127052|0.155777|0.174513|0.500000| |6.212579|6.707912|7.851138|4.740344|7.575757|9.002703|17.524333|8.928131|5.480696|5.628552|7.270473|7.068433|0.201456|0.159219|0.129388|0.128084|0.140095|0.113956|0.110239|0.130496|0.210303|0.302814|0.500000| |3.632252|4.299169|4.805553|4.534340|9.244687|6.443111|6.590038|8.918253|17.559892|12.619447|5.558372|6.444806|0.094978|0.106977|0.085298|0.084078|0.099306|0.116686|0.107288|0.226171|0.176352|0.161853|0.137171|0.500000| |3.865468|4.116524|4.466271|4.149468|8.210392|5.728184|7.115688|8.907009|17.472303|12.176438|5.985587|5.454710|0.102863|0.121374|0.089266|0.079897|0.087742|0.100485|0.103841|0.169429|0.137481|0.214464|0.144276|0.303758|0.500000| |2.641802|2.893144|3.434558|2.980503|5.235399|3.742632|4.155504|5.707470|9.370581|25.902058|4.898156|4.943406|0.071433|0.078160|0.064411|0.062493|0.070539|0.078401|0.075331|0.118644|0.103214|0.111052|0.097355|0.235915|0.210773|0.500000| |2.739472|2.894756|3.445306|2.834796|4.903900|3.719264|4.570821|6.663543|9.344378|25.899433|6.579346|5.519726|0.076282|0.081392|0.066030|0.062690|0.069225|0.072987|0.071956|0.104082|0.099710|0.125528|0.109175|0.183473|0.225215|0.329428|0.500000| |2.960576|3.111802|3.846527|2.815998|4.673914|3.990600|5.456981|8.525180|6.785007|10.162241|17.735089|8.631027|0.086822|0.084511|0.070383|0.069014|0.076413|0.072551|0.070111|0.094066|0.109224|0.139339|0.144777|0.142031|0.157954|0.149976|0.231636|0.500000| |3.593137|3.688931|4.637863|3.093156|4.969871|4.629265|7.025785|8.589854|5.434898|6.615788|17.695435|8.565569|0.111601|0.099373|0.083467|0.082125|0.089285|0.078434|0.076230|0.094809|0.123737|0.172057|0.223669|0.122635|0.136258|0.107672|0.139043|0.293294|0.500000| |3.613362|4.285747|5.756154|3.605225|5.725915|5.787955|6.950658|8.578479|5.451465|6.403192|8.570204|17.686560|0.106195|0.094608|0.084898|0.096647|0.119692|0.096586|0.084052|0.113556|0.190387|0.141274|0.210617|0.143381|0.122595|0.108643|0.117063|0.171759|0.209773|0.500000| |2.981389|3.452228|4.413732|3.193436|5.308698|4.677154|5.455152|8.607500|6.906784|9.554128|8.637582|17.724910|0.084452|0.081891|0.071418|0.076965|0.092809|0.086256|0.076268|0.112725|0.147090|0.122348|0.141498|0.179053|0.139258|0.154005|0.160219|0.213752|0.171332|0.291845|0.500000|
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