PubChem3D 10 conformers ASN.1

folder ASN (6814 files)
file00000001_00025000.asn.gz 125.40MB
file00025001_00050000.asn.gz 147.60MB
file00050001_00075000.asn.gz 142.93MB
file00075001_00100000.asn.gz 136.35MB
file00100001_00125000.asn.gz 142.78MB
file00125001_00150000.asn.gz 128.97MB
file00150001_00175000.asn.gz 111.36MB
file00175001_00200000.asn.gz 146.07MB
file00200001_00225000.asn.gz 173.84MB
file00225001_00250000.asn.gz 188.15MB
file00250001_00275000.asn.gz 182.75MB
file00275001_00300000.asn.gz 183.19MB
file00300001_00325000.asn.gz 189.64MB
file00325001_00350000.asn.gz 191.08MB
file00350001_00375000.asn.gz 183.72MB
file00375001_00400000.asn.gz 193.29MB
file00400001_00425000.asn.gz 185.80MB
file00425001_00450000.asn.gz 134.63MB
file00450001_00475000.asn.gz 159.64MB
file00475001_00500000.asn.gz 165.78MB
file00500001_00525000.asn.gz 166.13MB
file00525001_00550000.asn.gz 158.52MB
file00550001_00575000.asn.gz 191.77MB
file00575001_00600000.asn.gz 187.92MB
file00600001_00625000.asn.gz 167.37MB
file00625001_00650000.asn.gz 180.92MB
file00650001_00675000.asn.gz 264.97MB
file00675001_00700000.asn.gz 233.97MB
file00700001_00725000.asn.gz 244.75MB
file00725001_00750000.asn.gz 247.82MB
file00750001_00775000.asn.gz 252.12MB
file00775001_00800000.asn.gz 257.81MB
file00800001_00825000.asn.gz 231.87MB
file00825001_00850000.asn.gz 252.47MB
file00850001_00875000.asn.gz 254.62MB
file00875001_00900000.asn.gz 278.17MB
file00900001_00925000.asn.gz 219.46MB
file00925001_00950000.asn.gz 233.27MB
file00950001_00975000.asn.gz 244.98MB
file00975001_01000000.asn.gz 306.43MB
file01000001_01025000.asn.gz 309.59MB
file01025001_01050000.asn.gz 279.08MB
file01050001_01075000.asn.gz 249.15MB
file01075001_01100000.asn.gz 307.56MB
file01100001_01125000.asn.gz 296.06MB
file01125001_01150000.asn.gz 319.47MB
file01150001_01175000.asn.gz 330.03MB
file01175001_01200000.asn.gz 282.05MB
file01200001_01225000.asn.gz 267.84MB
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Type: Dataset
Tags: US Government, USG, Chemistry, PubChem3D, Compound3D, PubChem

Bibtex:
@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= {}
}


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