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MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1C(C)N1NC1=NCCN1C RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 40.518204 22.221413 15.980880
24.322461 9 6 7 5 4
|36.858105| |12.584406|36.858105| |7.175053|12.790729|36.858105| |5.961889|7.177165|12.602556|36.858105| |7.322842|13.197441|13.135842|7.322199|53.358707| |6.519447|7.838575|7.722644|6.402361|18.577841|53.358707| |4.439194|5.211236|5.786414|5.303730|11.075981|18.760897|36.858105| |3.734023|4.590000|5.478488|4.933257|9.516219|11.002548|15.117528|53.358707| |2.972170|3.420557|3.891799|3.750236|6.253409|7.338707|8.750694|17.801970|36.858105| |2.982475|3.234931|3.551622|3.601942|5.657531|7.308681|8.444236|10.923956|12.396195|36.858105| |3.723232|3.975211|4.185545|4.135093|7.184560|10.965728|13.701290|11.484602|8.283496|13.115965|53.358707| |3.791187|3.715135|3.756064|3.896441|6.100412|9.058911|7.643982|7.257990|5.185183|7.631655|18.010834|36.858105| |17.557322|8.928994|5.959284|5.210255|7.475735|6.531209|3.578037|4.278378|2.572025|2.564848|4.194197|3.147642|0.500000| |17.556556|8.882706|5.492696|4.606587|8.694639|8.431061|4.292664|4.840993|2.893624|2.940730|5.077749|3.857075|0.301654|0.500000| |17.593897|8.681841|6.700019|6.658789|8.912578|9.155197|4.640653|5.161068|3.059854|3.174461|5.455389|4.281218|0.303497|0.301835|0.500000| |8.816980|17.668692|8.666935|5.378971|12.367095|7.957216|4.326707|5.461272|3.083027|2.861453|4.639998|3.161949|0.216627|0.208519|0.171622|0.500000| |5.378852|8.671246|17.685733|8.804883|12.363574|7.864649|4.895038|6.934813|3.706618|3.245471|4.951237|3.207069|0.134988|0.122305|0.136982|0.214891|0.500000| |6.641187|6.698077|8.693466|17.592275|8.951913|9.104330|5.311693|6.219409|3.602824|3.674188|5.959668|4.412268|0.155887|0.141280|0.240363|0.136879|0.171502|0.500000| |4.601053|5.500070|8.919369|17.560739|8.697060|8.195580|5.702563|7.689959|4.307160|4.053684|6.031985|4.017294|0.112532|0.106042|0.140973|0.122485|0.209698|0.301708|0.500000| |5.228830|5.960409|8.919231|17.555046|7.466478|6.456651|4.080648|5.342492|3.143093|3.015934|4.562404|3.222726|0.139238|0.112880|0.157470|0.134932|0.214899|0.303298|0.301363|0.500000| |7.253737|7.303731|7.146735|6.961677|12.731579|25.969058|9.565120|8.440717|4.628467|4.980716|10.032402|7.372360|0.144855|0.184402|0.241510|0.147141|0.144547|0.234155|0.174001|0.141454|0.500000| |2.745311|3.149826|3.442059|3.209424|5.625615|6.372248|6.821014|12.387547|17.525256|8.754808|9.118969|4.492482|0.066555|0.075738|0.076954|0.081131|0.092694|0.085775|0.098767|0.076430|0.110723|0.500000| |2.685265|3.084583|3.606976|3.586918|5.421655|5.994951|6.300110|12.337173|17.589402|8.678154|8.076973|4.252919|0.065839|0.071615|0.077001|0.077981|0.098254|0.093966|0.117968|0.085461|0.109266|0.302159|0.500000| |2.641204|2.810485|2.991736|3.002324|4.736124|5.911908|6.058043|7.915760|8.616390|17.585354|12.323673|6.600580|0.063938|0.073671|0.077380|0.070501|0.076949|0.085499|0.091554|0.071682|0.113379|0.220126|0.188107|0.500000| |2.860495|3.055141|3.436858|3.685927|5.170100|6.490351|6.761259|8.878016|8.705751|17.448755|12.312288|6.997180|0.069176|0.076940|0.086333|0.074564|0.087242|0.105525|0.118539|0.086426|0.130299|0.174255|0.220134|0.300054|0.500000| |3.770360|3.634132|3.803954|4.230484|5.782630|8.147579|6.544560|6.633100|4.687777|6.610197|12.214502|17.432614|0.088189|0.102676|0.123221|0.084851|0.089610|0.138330|0.122797|0.097201|0.200200|0.109628|0.113197|0.154420|0.197059|0.500000| |4.383416|4.090210|3.882643|3.897888|6.491232|9.846774|6.899535|6.504651|4.365734|5.607717|12.477737|17.604462|0.098662|0.129197|0.137964|0.096073|0.090470|0.124905|0.106338|0.089930|0.233197|0.109587|0.100644|0.140278|0.141234|0.298581|0.500000| |3.167571|3.091897|3.103058|3.200294|4.930289|6.698593|5.673271|6.013147|4.655895|7.039884|12.574371|17.595367|0.075193|0.090796|0.097257|0.075354|0.075770|0.098589|0.092040|0.075943|0.144984|0.117228|0.108473|0.197340|0.180188|0.301048|0.303164|0.500000|
529.458190 -2750.777029 1008.372624 -73.862527 -1286.808742 756.858538 -529.950204 2.000929 4050000000000001 4192944AF7FFFFFD 4129D9736F4DE9B9 40C8137FFFFFFFFF C031000000000000 416BE05900000000