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C2A cannot predict entirely new fragment geometries, and assumes that known structures are reasonable sources for data for the structures we are attempting to predict.
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Figure 4 shows experimental data for the structure with QWRs.
The theoretical data set is used as input data for the structure elucidation software COCON.
Crystallographic data for the structure of 1 have been deposited in the Cambridge Crystallographic Data Centre (deposition number CCDC 870095).
Crystallographic data for the structure determination has been deposited with the Cambridge Crystallographic Data number CCDC 1518921.
Crystallographic data for the structure of 1′ have been deposited in the Cambridge Crystallographic Data Centre (deposition No. CCDC1037348).
Data for the structure type, floor number, land usage, and the location of residential buildings are extracted from GIS database.
Crystallographic data for the structure of lycoposerramine G have been deposited in the Cambridge Crystallographic Data Centre (deposition number CCDC 1001520).
Crystallographic data for the structure of compound 1 have been deposited with the Cambridge Crystallographic data centre (deposition no. CCDC 1006467).
Crystallographic data for the structure reported in this paper have been deposited with Cambridge Crystallographic Data Center as supplementary publication CCDC-985982.
This new method does not need any reference data for the structure, and therefore it is suitable for application to the prototype bridges.
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