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0.166445 0.176250 0.177195 0.130982 -525.102171 -525.092365 -525.091421 -525.137633 1.549958D-04 MUNgauss RevisionA2.1 retrievium 15-Nov-2022 GDB_13 Smiles: CC1=C(C#C)C2=NCC(=N)N2N1 RHF 6-31G(d) (6D,10F) C1 160.074896 |X|Y|Z| 24.710782 36.220757 8.435024 19.617490 8 6 7 5 3 |36.858105| |12.769831|36.858105| |7.421244|14.131131|36.858105| |6.028110|7.656405|13.351969|36.858105| |4.774374|5.296568|7.286889|16.041679|36.858105| |5.127464|8.492273|13.055089|7.393280|5.185267|36.858105| |3.853384|5.465262|7.495636|5.828241|4.579377|15.120599|53.358707| |3.359880|4.550885|5.269097|4.134912|3.414955|8.807360|17.738816|36.858105| |3.892768|5.421115|5.491077|3.995474|3.231927|8.492188|10.809174|12.399709|36.858105| |3.474993|4.458999|4.220027|3.243884|2.712040|5.551369|7.155262|7.421037|15.260518|53.358707| |5.275099|8.659669|8.432754|5.226184|3.954887|13.738963|11.529139|8.429350|13.745192|11.110630|53.358707| |7.679116|13.684287|8.382850|5.212490|3.948125|8.368982|7.610504|5.299963|7.599292|8.601193|18.629937|53.358707| |17.567761|8.972689|5.852149|4.901431|4.064091|4.468853|4.761906|3.150778|3.703749|4.663734|6.449820|9.425195|0.500000| |17.635495|8.965770|6.999554|6.843878|5.708309|4.648197|4.938485|3.075766|3.381580|4.081119|6.004150|7.673791|0.299787|0.500000| |17.538504|8.940045|5.846943|4.874362|4.038473|4.453995|4.684992|3.099767|3.628314|4.520612|6.547805|9.271626|0.301419|0.300633|0.500000| |3.918841|4.124279|5.189212|8.488026|18.025443|4.066532|5.133274|2.931525|2.756380|3.218679|4.422079|4.414399|0.095782|0.129934|0.095193|0.500000| |2.998031|3.907691|4.448060|3.649664|3.100350|6.691837|12.272424|17.533089|8.831667|8.638364|9.020449|6.083496|0.077442|0.076978|0.078957|0.075290|0.500000| |2.983598|3.862146|4.380596|3.635571|3.103359|6.414435|12.309836|17.580630|8.742823|8.954973|8.319049|5.988775|0.079754|0.076781|0.076065|0.075539|0.301797|0.500000| |2.957348|3.670058|3.597229|2.889827|2.471874|4.667588|6.504418|7.086719|10.218665|25.840780|8.171200|6.507566|0.081417|0.072664|0.078626|0.060741|0.177539|0.195160|0.500000| |6.996902|9.349507|6.220524|4.328692|3.433503|6.189619|6.201451|4.535583|6.456299|8.136510|13.005204|25.904396|0.176534|0.142180|0.200098|0.080379|0.112552|0.105912|0.126326|0.500000| 524.675139 -2537.501678 902.859966 -70.913489 -1180.880062 655.611447 -525.268616 2.001131 403FFFFFFFFFFFF7 41C00810027FFFFC 41586DCF40C30C2B 409793FFFFFFFFFF C024000000000000 41401E167FFFFFFF