=-: PubChem Compound3D :-= Please direct all questions to info@ncbi.nlm.nih.gov The PubChem3D project computes a theoretical 3-D description of PubChem Compound records. For more details, read the release notes: ftp://ftp.ncbi.nlm.nih.gov/pubchem/Compound_3D/Release_notes.txt Also see our JChemInf thematic series on PubChem3D: http://www.springeropen.com/collections/PubChem3D Found here are the sub-directories containing PubChem data in various file formats. 01_conf_per_cmpd - PubChem3D Conformers, one diverse conformer per Compound 10_conf_per_cmpd - PubChem3D Conformers, ten diverse conformers per Compound similar_conformers - PubChem3D "Similar Conformers" neighbor pairs FP - Reference shapes that define the PubChem3D Shape fingerprint ReferenceShape - Per analytic 3D volume [binned by rint(fvol)] reference shapes, used to analyze the diversity of shape presentations - Presentations about the PubChem3D project that may be helpful. For further assistance, please contact info@ncbi.nlm.nih.gov. Thank you, - the PubChem team :-= Fair Use Disclaimer =-: Databases of molecular data on the NCBI FTP site include such examples as nucleotide sequences (GenBank), protein sequences, macromolecular structures, molecular variation, gene expression, and mapping data. They are designed to provide and encourage access within the scientific community to sources of current and comprehensive information. Therefore, NCBI itself places no restrictions on the use or distribution of the data contained therein. However, some submitters of the original data may claim patent, copyright, or other intellectual property rights in all or a portion of the data they have submitted. NCBI is not in a position to assess the validity of such claims and, therefore, cannot provide comment or unrestricted permission concerning the use, copying, or distribution of the information contained in the molecular databases.