Abstract:
This is an archive from PubChem, https://pubchem.ncbi.nlm.nih.gov/ This archive contains only the PubChem3D project, with 10 diverse conformers per compound, in ASN.1 format. This corresponds to the backend FTP folder `ftp.ncbi.nlm.nih.gov/pubchem/Compound_3D/10_conf_per_cmpd/ASN`. There are companion torrents for the [SDF](https://academictorrents.com/details/e8858a82b1576251f822443eb02b7c3dc225e123) and [XML](https://academictorrents.com/details/3f14fd37df52729b3e7975b0339dce64e46e44c6) formatted data. From the README, present in the [base torrent for PubChem3D](https://academictorrents.com/details/fc044237ff0c901ce32db5d51a71a71df8b9f07f): ``` =-: PubChem Compound3D :-= Please direct all questions to info@ncbi.nlm.nih.gov The PubChem3D project computes [1-7] 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 the PubChem3D ten diverse conformers per compound data in various file formats. ASN - Contains the ASN.1 formatted data SDF - Contains the SDF formatted data XML - Contains the XML formatted data The data contained here consists of a theoretical 3D description of PubChem Compound records computed[1-3] using the MMFF94s force field[4-5] without coulombic terms, including MMFF charges[6-7]. Each provided theoretical 3D conformer is not a stationary point on the hyper-potential surface (i.e., is not at a minimum energy). Rather, the theoretical 3D description is a low energy conformer selected from a conformer model (a theoretical description of the conformational flexibility of a chemical structure consisting of multiple 3D representations or poses sampled using an RMSD {root mean squared distance} threshold) describing energetically-accessible and (potentially) biologically relevant conformations of a chemical structure. ``` To the extent it is a work of the United States Government, PubChem is in the public domain. However, it includes data which may be under IP law, with the following disclaimer: ``` :-= 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. ```

URL: https://pubchem.ncbi.nlm.nih.gov/
License: No license specified, the work may be protected by copyright.

@article{,
title= {PubChem3D 10 conformers ASN.1},
journal= {},
author= {},
year= {},
url= {https://pubchem.ncbi.nlm.nih.gov/},
abstract= {This is an archive from PubChem, https://pubchem.ncbi.nlm.nih.gov/

This archive contains only the PubChem3D project, with 10 diverse conformers per compound, in ASN.1 format.  This corresponds to the backend FTP folder `ftp.ncbi.nlm.nih.gov/pubchem/Compound_3D/10_conf_per_cmpd/ASN`.  There are companion torrents for the [SDF](https://academictorrents.com/details/e8858a82b1576251f822443eb02b7c3dc225e123) and [XML](https://academictorrents.com/details/3f14fd37df52729b3e7975b0339dce64e46e44c6) formatted data.

From the README, present in the [base torrent for PubChem3D](https://academictorrents.com/details/fc044237ff0c901ce32db5d51a71a71df8b9f07f):

```
=-: PubChem Compound3D :-=

Please direct all questions to info@ncbi.nlm.nih.gov 
                                                                      
The PubChem3D project computes [1-7] 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 the PubChem3D
ten diverse conformers per compound data in various file formats.                                                                           
                                                                                                                                            
ASN  -  Contains the ASN.1 formatted data                                                                                                   
SDF  -  Contains the SDF formatted data                                                                                                     
XML  -  Contains the XML formatted data
                                                                                                                                            
                                                                      
The data contained here consists of a theoretical 3D description of PubChem           
Compound records computed[1-3] using the MMFF94s force field[4-5] without             
coulombic terms, including MMFF charges[6-7].  Each provided theoretical 3D
conformer is not a stationary point on the hyper-potential surface (i.e., is
not at a minimum energy).  Rather, the theoretical 3D description is a low
energy conformer selected from a conformer model (a theoretical description
of the conformational flexibility of a chemical structure consisting of  
multiple 3D representations or poses sampled using an RMSD {root mean squared
distance} threshold) describing energetically-accessible and (potentially)  
biologically relevant conformations of a chemical structure.
```

To the extent it is a work of the United States Government, PubChem is in the public domain.  However, it includes data which may be under IP law, with the following disclaimer:

```
:-=  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.
```


},
keywords= {us government, USG, PubChem, Chemistry, PubChem3D, Compound3D},
terms= {},
license= {},
superseded= {}
}