Sample Name	Protocol REF	Parameter Value[conformation software]	Protocol REF	Parameter Value[calculation software]	Assay Name	Raw Data File	Comment[Data Repository]	Comment[Data Record Accession]	Comment[Data Record URI]
Compund 1	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 1	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 2	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 2	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 3	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 3	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 4	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 4	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 5	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 5	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 6	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 6	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 7	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 7	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 8	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 8	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 9	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 9	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 10	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 10	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 11	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 11	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 12	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 12	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 13	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 13	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 14	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 14	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 15	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 15	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 16	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 16	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 17	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 17	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 18	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 18	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 19	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 19	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 20	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 20	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 21	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 21	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 22	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 22	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 23	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 23	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 24	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 24	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 25	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 25	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 26	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 26	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 27	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 27	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 28	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 28	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 29	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 29	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
Compund 30	Generation of Molecular Conformations	RDKit software	Quantum-chemical Calculations	OpenBabel software package	Compund 30	HOPV_15_revised_2.data	figshare	doi:10.6084/m9.figshare.1610063	https://dx.doi.org/10.6084/m9.figshare.1610063
