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17-Nov-2022 GDB_13 Smiles: CC1N=CNCC(C=C)C1CN RHF 6-31G(d) (6D,10F) C1 167.142248 |X|Y|Z| 28.694884 32.524234 17.424142 25.335004 7 6 7 5 2 |36.858105| |12.470137|36.858105| |7.918416|13.059913|53.358707| |5.291345|8.018885|20.741191|36.858105| |4.336770|6.526157|10.867605|13.718508|53.358707| |4.114274|6.071135|8.371682|7.681239|17.774995|36.858105| |4.903775|7.487165|8.058339|6.020145|10.331890|12.449294|36.858105| |3.785883|4.900237|5.581623|4.159046|6.820527|7.672742|12.598834|36.858105| |3.287180|4.002968|4.558009|3.373428|5.432431|5.358069|7.595604|14.441665|36.858105| |7.449708|12.315799|10.195346|6.188527|8.310994|7.376285|12.301328|7.499519|5.417877|36.858105| |5.969707|7.382016|8.518576|5.326538|6.777010|6.025313|7.324910|6.099611|4.452739|12.333195|36.858105| |5.791486|5.720396|6.457453|3.962280|4.983547|4.165626|5.066852|4.720143|3.834711|7.706889|13.068564|53.358707| 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