PubChem SD File Formatted Data
V2.0.1					   http://pubchem.ncbi.nlm.nih.gov


PubChem generates SD formatted data files using specific SD fields.  The 
SD file format is described elsewhere and will not be described here.  
To learn more about the SD file format, go to:
      http://download.accelrys.com/freeware/ctfile-formats/ctfile-formats.zip

Provided below is documentation on the SD fields generated by PubChem.  
Please note that the SD fields may evolve over time as we modify, 
change, or revise the PubChem Data System.  Please also note that 
PubChem SD fields may have data with text line lengths greater than 200 
characters.


PubChem Substance Associated SD Fields

    PUBCHEM_SUBSTANCE_ID
PubChem Substance ID (SID) is the non-zero unsigned integer 
PubChem accession ID for a deposited substance.  For example, 
"101".

    PUBCHEM_SUBSTANCE_VERSION
PubChem Substance ID (SID) version is the non-zero unsigned 
integer counter used to distinguish between and track changes in 
a deposited substance.  For example, "1".

    PUBCHEM_EXT_DATASOURCE_NAME
External Source/Database Name assigned by PubChem to a 
Depositor.  For example, "KEGG" stands for the Kyoto 
Encyclopedia of Genes and Genomes.  For a list of data source 
name descriptions, go to 
"http://pubchem.ncbi.nlm.nih.gov/sources/sources.cgi".

    PUBCHEM_EXT_DATASOURCE_REGID
External Registry ID for a Substance that is unique for all 
substances provided by a Depositor.  For example, "Plant Extract 
451".

    PUBCHEM_EXT_DATASOURCE_URL
The Universal Resource Locator (URL) home page associated with 
the Depositor's External DataSource Name for a provided 
Substance.  For example, 
"http://chem.sis.nlm.nih.gov/chemidplus/".

    PUBCHEM_EXT_SUBSTANCE_URL
The Universal Resource Locator (URL) associated with the 
Depositor's External Registry ID for a provided Substance.  This 
link provides additional information about this substance at the 
depositor's website.  For example, "http://chem.sis.nlm.nih.gov/ 
chemidplus/direct.jsp?result=advanced&regno=003663829".

    PUBCHEM_SUBSTANCE_SYNONYM
Synonyms associated with a Substance provided by the Depositor, 
one per line.  For example, "3-Methoxy-4-hydroxybenzalacetone".

    PUBCHEM_SUBSTANCE_COMMENT
Comments are textual annotations about a Substance provided by 
the Depositor.  For example, "Is a reactant or product of enzyme 
EC 3.5.1.33".

    PUBCHEM_DEPOSITOR_RECORD_DATE
Depositor Substance Record Date is the creation or modification 
date provided by the Depositor.  The format of this date is 
modeled after the international standard date notation (ISO 
8601) as either a complete date (YYY-MM-DD, e.g., "1997-07-16") 
or a complete date with hours and minutes (YYYY-MM-DDThh:mmTZD, 
where TZD is the time zone designator, Z or +hh:mm or -hh:mm, 
e.g., "1997-07-16T19:20+01:00").

    PUBCHEM_XREF_EXT_ID
External Registry Name/IDs associated with a Substance provided 
by the Depositor, one per line.  For example, "NSC 24520".

    PUBCHEM_XREF_SUBSTANCE_ID
PubChem Substance IDs (SID) associated with a Substance provided 
by the Depositor, one per line.  For example, "2345".

    PUBCHEM_XREF_COMPOUND_ID
PubChem Compound IDs (CID) associated with a Substance provided 
by the Depositor, one per line.  For example, "1234".

    PUBCHEM_XREF_ASSAY_ID
PubChem BioAssay IDs (AID) associated with a Substance provided 
by the Depositor, one per line.  For example, "169".

    PUBCHEM_PUBMED_ID
NCBI/NLM/NIH PubMed IDs for an article or abstract associated 
with a Substance, one per line.  For example, "12546981".

    PUBCHEM_GENBANK_NUCLEOTIDE_ID
NCBI/NLM/NIH GenBank Nucleotide sequence IDs associated with a 
Substance, one per line.  For example, "14567".

    PUBCHEM_GENBANK_PROTEIN_ID
NCBI/NLM/NIH GenBank Protein sequence IDs associated with a 
Substance, one per line.  For example, "2845".

    PUBCHEM_NCBI_TAXONOMY_ID
NCBI/NLM/NIH Taxonomy IDs associated with a Substance by the 
Depositor, one per line.  For example, "75846".

    PUBCHEM_NCBI_OMIM_ID
NCBI/NLM/NIH Online Mendelian Inheritance in Man (OMIM) IDs 
associated with a Substance by the Depositor, one per line.  For 
example, "123".

    PUBCHEM_NCBI_MMDB_ID
NCBI/NLM/NIH MMDB Structure IDs associated with a Substance by 
the Depositor, one per line.  For example, "11993".

    PUBCHEM_PUBMED_MESH_TERM
NLM/NIH Medical Subject Heading Terms associated with a 
Substance, one per line.  For example, "Aspirin".

    PUBCHEM_NCBI_GENE_ID
NCBI/NLM/NIH Entrez Gene IDs associated with a Substance by the 
Depositor, one per line.  For example, "113".

    PUBCHEM_NCBI_PROBE_ID
NCBI/NLM/NIH Entrez Probe IDs associated with a Substance by the 
Depositor, one per line.  For example, "7".

    PUBCHEM_NCBI_BIOSYSTEM_ID
NCBI/NLM/NIH Entrez BioSystem IDs associated with a Substance by 
the Depositor, one per line.  For example, "22".

    PUBCHEM_NCBI_GEO_GSE_ID
NCBI/NLM/NIH Entrez Gene Expression Omnibus Series Accession 
(GEO GSE) IDs associated with a Substance by the Depositor, one 
per line.  For example, "22".

    PUBCHEM_NCBI_GEO_GSM_ID
NCBI/NLM/NIH Entrez Gene Expression Omnibus Sample Accession 
(GEO GSM) IDs associated with a Substance by the Depositor, one 
per line.  For example, "22".

    PUBCHEM_MMDB_MOLECULE_NAME
The MMDB name(s) in an MMDB structure associated with the 
corresponding Substance, one per line.

    PUBCHEM_MMDB_RESIDUE_ID
The MMDB residue ID in an MMDB structure associated with the 
corresponding Substance, one per line.

    PUBCHEM_MMDB_RESIDUE_NAME
The MMDB residue name(s) in an MMDB structure associated with 
the corresponding Substance, one per line.

    PUBCHEM_MMDB_ATOM_ID
The MMDB atom ID in an MMDB structure associated with the 
corresponding Substance, one per line.

    PUBCHEM_MMDB_ATOM_NAME
The MMD atom name(s) in an MMDB structure associated with the 
corresponding Substance, one per line.

    PUBCHEM_HOLD_UNTIL_DATE
Indicates a substance was not immediately made public. The date 
provided by this tag indicates when the substance was designated 
to be publically accessible.

    PUBCHEM_SUBS_AUTO_STRUCTURE
Indicates a substance was designated to have the deposited 
chemical record auto-generated by PubChem using provided 
synonyms. Text associated with this tag indicates the outcome of 
such processing.

    PUBCHEM_REVOKE_SUBSTANCE
Revoke Substance Record provided by the depositor with a comment 
as to why this substance was removed or suppressed from their 
data collection.  For example, "Substance is no longer in 
stock".

    PUBCHEM_CID_ASSOCIATIONS
Associations between a substance SID and compound CIDs. A given 
substance, if standardized, is linked to one or more compounds 
listed in this SD field. The format for each line is an integer 
CID followed by an integer CompoundIdType, which has the same 
meaning as in the PUBCHEM_COMPOUND_ID_TYPE field described 
above. For example, "9876 3" indicates that the substance has 
CID 9876 as its neutralized form.  Please note that, when this 
field is present, the Substance was standardized and there will 
be at least a single CID associated with the "Standardized 
Form".  Additionally, there may be either a single "Neutralized 
Form" or one or more "Component of the Standardized Form".

    PUBCHEM_GENERIC_REGISTRY_NAME
Generic Registry Name/IDs associated with a Substance provided 
by the Depositor, one per line.  For example, "1080-12-2".


PubChem Compound Associated SD Fields

    PUBCHEM_COMPOUND_CID
PubChem Compound ID (CID) is the non-zero unsigned integer 
PubChem accession ID for a unique chemical structure.  For 
example, "4231".

    PUBCHEM_COMPOUND_ID_TYPE
PubChem Compound ID type qualifies the relationship between a 
compound CID and a substance SID.  For example, a compound may 
be a component of a substance.

PubChem Compound ID type is in the format:
  CompoundIdType

where CompoundIdType is an unsigned integer number.

CompoundIdType       Meaning
--------------   -----------------
     0           Deposited Compound
     1           Standardized Form of the Deposited Compound
     2           Component of the Standardized Form
     3           Neutralized Form of the Standardized Form
     4           Deposited Mixture Component
     5           Alternate Tautomer Form of the Standardized Form
     6           Ionized pKa Form of the Standardized Form
   255           Unspecified or Unknown Compound Type

    PUBCHEM_COORDINATE_TYPE
Coordinate Type provides additional information about the 
coordinates for a Compound.  Only a single coordinate type 
qualifier is provided per line.  For example, for 2D coordinates 
computed by PubChem with unspecified coordinate units:
1
5
255

CoordinateType   Meaning
--------------   --------------------------------------------------
      1          2D Coordinates
      2          3D Coordinates
      3          Depositor provided coordinates
      4          Experimentally determined coordinates
      5          Coordinates were computed by PubChem
     10          3D Coordinate units in Angstroms
     11          3D Coordinate units in nanometers
     12          2D Coordinate units in pixels
     13          2D Coordinate units in points
     14          2D Coordinate units in standard bond lengths (1.0)
    255          Coordinate units are unknown or unspecified?

    PUBCHEM_MOLECULAR_FORMULA
Calculated molecular formula in Hill-format for a Compound.  For 
example, "C6H10N2O3S".

    PUBCHEM_MOLECULAR_WEIGHT
Calculated molecular weight for a Compound, using atomic masses 
averaged according to naturally occurring abundances.  For 
example, "204.243519".

    PUBCHEM_MONOISOTOPIC_WEIGHT
Calculated monoisotopic molecular weight for a Compound, using 
only the masses of the most abundant naturally occurring 
isotopes or, if man-made, most stable isotopes.  For example, 
"204.123583".

    PUBCHEM_EXACT_MASS
Calculated exact mass corresponding to the most intense peak 
observed in high resolution mass spectrometers for a Compound.  
For example, "204.123583".

    PUBCHEM_NONSTANDARDBOND
Non-Standard Bonds specify additional bonding information for a 
chemical structure that may not be readily encoded in the SD 
file format.  The atoms involved in a non-standard bond do not 
have to have a bond record in the SD file format.  If the atoms 
are already bonded in the SD file format, the non-standard bonds 
provided using this SD tag will supersede the bonding 
information encoded in the SD file format.  Only a single Non-
Standard Bond may be provided per line.  Multiple Non-Standard 
Bonds may be provided for a chemical structure.

The format for a Non-Standard Bond is three non-zero unsigned 
numbers, separated by white-space, representing the AtomIDs of 
the two atoms, followed by the BondTypeID, respectively:
  AtomID AtomID BondTypeID

For example, "8 4 5" is a dative bond between atoms 8 and 4.

BondTypeID       Meaning
----------       -----------------
     1           Single Bond
     2           Double Bond
     3           Triple Bond
     4           Quadruple Bond
     5           Dative Bond
     6           Complex Bond
     7           Ionic Bond
   255           Unspecified or Unknown Connectivity

    PUBCHEM_BONDANNOTATIONS
Bond Annotations allow additional structural annotations in a 
Compound to be provided between atoms.  The atoms do not have to 
be explicitly bonded in the SD file format to have a bond 
annotation.  Only a single Bond Annotation is provided per line.  
Multiple Bond Annotations may be provided for a chemical 
structure.

The format for a Bond Annotation is three non-zero unsigned 
integer numbers separated by white-space, representing the 
AtomIDs of the two atoms, followed by the AnnotationID, 
respectively:
  AtomID  AtomID  AnnotationID

For example, "23 45 4" is a dotted line bond annotation between 
atoms 23 and 45.

AnnotationID     Meaning
------------     -----------------------------------------------
      1          Crossed Bond, a non-specific stereo double bond
      2          Dashed Bond, a 3-D hydrogen bond
      3          Wavy Bond, a non-specific stereo single bond
      4          Dotted Bond, a complex or fractional bond
      5          Wedge-up Bond, a solid wedge stereo bond
      6          Wedge-down Bond, a dashed wedge stereo bond
      7          Arrow Bond, a dative bond
      8          Aromatic Bond, an aromatic bond
      9          Resonance Bond, a resonating bond
     10          Bold Bond, a thick bond
     11          Fischer Bond, use Fischer stereo conventions
     12          Close Contact, a 3-D atom-atom close contact
    255          Unspecified or Unknown Atom-Atom Annotation

    PUBCHEM_COMPOUND_CANONICALIZED
Boolean flag, indicated by a one or a zero, denoting whether the 
compound was subjected to valence-bond canonicalization 
procedure.  Not all valid compounds can be subjected to this 
procedure.  For example, "1".

    PUBCHEM_TOTAL_CHARGE
Calculated total formal charge of a Compound.  For example, "-
1".

    PUBCHEM_COMPONENT_COUNT
Count of covalently bonded units in a Compound.  For example, 
"4".

    PUBCHEM_HEAVY_ATOM_COUNT
Count of heavy atoms, elements with atomic number greater than 
one in a Compound.  For example, "23".

    PUBCHEM_ISOTOPIC_ATOM_COUNT
Count of atoms with isotopic enrichment, that which is different 
from that found in nature, in a Compound.  For example, "0".

    PUBCHEM_ATOM_DEF_STEREO_COUNT
Count of the number of defined atom stereo centers in a 
Compound.  For example, "0".

    PUBCHEM_ATOM_UDEF_STEREO_COUNT
Count of the number of undefined atom stereo centers in a 
Compound.  For example, "1".

    PUBCHEM_BOND_DEF_STEREO_COUNT
Count of the number of defined stereo bonds in a Compound.  For 
example, "2".

    PUBCHEM_BOND_UDEF_STEREO_COUNT
Count of the number of undefined stereo bonds in a Compound.  
For example, "3".

    PUBCHEM_CACTVS_TAUTO_COUNT
Count, to a maximum value of 1,000, of different tautomeric 
forms of a Compound, using the Xemistry GmbH's Cactvs 
implementation.  For example, "2".

    PUBCHEM_CACTVS_HBOND_ACCEPTOR
Calculated count of the number of Hydrogen Bond Acceptors in a 
Compound, using the Xemistry GmbH's Cactvs implementation.  For 
example, "1".

    PUBCHEM_CACTVS_HBOND_DONOR
Calculated count of the number of Hydrogen Bond Donors in a 
Compound, using the Xemistry GmbH's Cactvs implementation.  For 
example, "0".

    PUBCHEM_CACTVS_ROTATABLE_BOND
Calculated count of the number of rotatable bonds in a Compound, 
using the Xemistry GmbH's Cactvs implementation.  For example, 
"3".

    PUBCHEM_CACTVS_COMPLEXITY
Complexity measure, a floating point number, calculated for a 
Compound where less complex and more symmetrical molecules have 
smaller values and more complex and less symmetrical molecules 
have larger values, using the Xemistry GmbH's Cactvs 
implementation.  For example, "921.222".
   
    PUBCHEM_CACTVS_SUBSKEYS
Substructure Fingerprint calculated for a Compound using the 
Xemistry GmbH's Cactvs implementation.  This is base64 encoded 
binary data where the first four binary bytes give the length of 
the fingerprint bit list.  The description of the individual 
bits is provided elsewhere.  To learn more about the PubChem 
substructure fingerprint, go to "ftp://ftp.ncbi.nlm.nih.gov/ 
pubchem/specifications/pubchem_fingerprint.txt".

    PUBCHEM_CACTVS_TPSA
Topological Polar Surface Area (TPSA) measure, a floating point 
number, calculated for a Compound where the procedure is based 
on the summation of tabulated surface contributions of polar 
fragments (http://www.ncbi.nlm.nih.gov/pubmed/11020286), using 
the Xemistry GmbH's Cactvs implementation.  For example, 
"52.93".

    PUBCHEM_XLOGP3
Calculated Log P for the relative solubility of a Compound in 
water and octanol, using the native implementation 
(http://www.sioc-ccbg.ac.cn/software/xlogp3/) of the XLogP v3.0 
method (http://www.ncbi.nlm.nih.gov/pubmed/17985865).  For 
example, "0.9".

    PUBCHEM_XLOGP3_AA
Calculated Log P for the relative solubility of a Compound in 
water and octanol, using the native implementation 
(http://www.sioc-ccbg.ac.cn/software/xlogp3/) of the XLogP v3.0 
method (http://www.ncbi.nlm.nih.gov/pubmed/17985865).  For 
example, "3.4".

    PUBCHEM_IUPAC_INCHI
Calculated InChI string for a Compound using the IUPAC standard 
InChI implementation (http://www.iupac.org/inchi/).  For 
example, "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-
5H,1H3,(H,11,12)".

    PUBCHEM_IUPAC_INCHIKEY
Calculated InChIKey string for a Compound using the IUPAC 
standard InChIKey implementation (http://www.iupac.org/inchi/).  
For example, "BSYNRYMUTXBXSQ-UHFFFAOYSA-N".

    PUBCHEM_OPENEYE_CAN_SMILES
Calculated Canonical SMILES for a Compound representation using 
OpenEye, Inc.'s OEChem implementation.  For example, 
"C1CCN(C1)CNC(=O)C2=NC=CN=C2".

    PUBCHEM_OPENEYE_ISO_SMILES
Calculated Isomeric SMILES for a Compound representation using 
OpenEye, Inc.'s OEChem implementation.  For example, 
"CCOC(=O)[C@H](CSCC)N".

    PUBCHEM_IUPAC_NAME
Calculated IUPAC Preferred Name-variant, based on the latest 
IUPAC standard, for a Compound using OpenEye, Inc.'s LexiChem 
implementation and the IUPAC-style setting.  For example, "ethyl 
2-amino-3-ethylsulfanyl-propanoate".

    PUBCHEM_IUPAC_OPENEYE_NAME
Calculated IUPAC Acceptable Name-variant, using a previous IUPAC 
standards, for a Compound using OpenEye, Inc.'s LexiChem 
implementation and the OpenEye-style setting.  For example, "1-
acetyl-2-sulfanyl-5-(2-thioxobutyl)-1,5-dihydroimidazol-4-one".

    PUBCHEM_IUPAC_CAS_NAME
Calculated IUPAC CAS-style Name-variant, typically calculated by 
other IUPAC naming applications, for a Compound using OpenEye, 
Inc.'s LexiChem implementation and the CAS-style setting.  For 
example, "ethyl 2-amino-3-ethylthio-propanoate".

    PUBCHEM_IUPAC_TRADITIONAL_NAME
Calculated IUPAC Name-variant, using a more traditional name, 
for a Compound using OpenEye, Inc.'s LexiChem implementation and 
the Traditional-style setting.  For example, "2-amino-3-
ethylthio-propanoic acid ethyl ester".

    PUBCHEM_IUPAC_SYSTEMATIC_NAME
Calculated IUPAC Name-variant, using a more systematic naming 
approach that attempts to be predictive of where future IUPAC 
naming conventions are headed, for a Compound using OpenEye, 
Inc.'s LexiChem implementation and the Systematic-style setting.  
For example, "3-ethylsulfanyl-2-methanoylamino-propanoic acid".

    PUBCHEM_OPENEYE_TAUTO_COUNT
Count, to a maximum value of 1,000, of different tautomeric 
forms of a Compound, using the OpenEye, Inc.'s QuACPAC 
implementation.  For example, "5".


PubChem3D Compound Associated SD Fields

    PUBCHEM_CONFORMER_ID_LIST
List of local conformer IDs (LIDs) for a Compound.  One 
Conformer ID is provided per line.  See also documentation for 
PUBCHEM_CONFORMER_ID.

    PUBCHEM_CONFORMER_DIVERSEORDER
List of local conformer IDs (LIDs) for a Compound in diverse 
order, where the diversity metric used is the sum of shape and 
feature similarity and where the first LID is the lowest energy 
conformer used by default by PubChem.  One local conformer ID is 
provided per line.  See also documentation for 
PUBCHEM_CONFORMER_ID.

    PUBCHEM_PHARMACOPHORE_FEATURES
Calculated pharmacophore features computed using the OpenEye, 
Inc.'s OEShape implementation and post processed to merge common 
proximate features (with 1 Angstrom). The first line is the 
count of features. Each subsequent line contains a feature 
description, which includes a count of atoms that comprise the 
feature, atom IDs, and a feature type, each space separated.  
The feature type can be either "rings", "anion", "cation", 
"acceptor", "donor", or "hydrophobe". For example:
4
1 1 acceptor
3 2 3 12 anion
3 15 17 20 hydrophobe
5 6 7 8 10 11 rings

    PUBCHEM_EFFECTIVE_ROTOR_COUNT
Calculated count of the effective number of rotatable bonds of a 
Compound, which takes into account the flexibility of rings.  
For example, "5.6".

    PUBCHEM_MMFF94_PARTIAL_CHARGES
Calculated partial charges computed with the MMFF94 (Merck 
Molecular Force Field) using the OpenEye, Inc.'s OEChem 
implementation. The first line is the count of non-zero partial 
charges. Each subsequent line contains an atom ID and partial 
charge, space separated.  For example:
1
1 -0.28

    PUBCHEM_CONFORMER_RMSD
Calculated minimum RMSD (root-mean-squared-deviation) spacing 
between Conformer coordinates in a conformer model for a 
Compound.  For example, "0.8".

    PUBCHEM_CONFORMER_ID
PubChem Conformer ID is a global non-zero 64-bit unsigned 
integer PubChem accession ID for a conformer (substance or 
compound).  Three numbers are stored in these 64-bits: the 
(compound or substance) identifier, (substance) version, and 
local conformer ID (LID).  The bit masks for the identifier, 
version, and LID are: 0xFFFFFFFF00000000, 0x00000000FFFF0000, 
and 0x000000000000FFFF.  If the version is zero, the identifier 
refers to a compound, else it refers to a substance.  This 
conformer ID is stored as a 16-character hex-encoded number. For 
example, "0103E23500000026".

    PUBCHEM_SHAPE_VOLUME
Calculated steric volume of a Conformer of a Compound using the 
OpenEye, Inc.'s OEShape implementation.  For example, "100.3".

    PUBCHEM_MMFF94_ENERGY
Calculated MMFF94s (Merck Molecular Force Field) energy computed 
without electrostatic (coulombic) terms for a Conformer of a 
Compound using the OpenEye, Inc.'s CASE implementation.  For 
example, "-190.1234".

    PUBCHEM_SHAPE_MULTIPOLES
Calculated zero order, first order and second order moments 
(monopole, quadrupoles and octopoles, respectively) of the 
steric shape of a Conformer of a Compound using the OpenEye, 
Inc.'s OEShape implementation.  Each value is a floating point 
number, one per line, with the first line being the monopole, 
the next three lines being the quadrupoles, in the order X, Y, 
Z, and the next ten being the octopoles, in the order XXX, YYY, 
ZZZ, XXY, XXZ, YYX, YYZ, ZZX, ZZY, and XYZ.

    PUBCHEM_SHAPE_FINGERPRINT
Computed shape fingerprint of a conformer for rapid pre-
alignment of 3D shapes 
(http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1994057). A 
description of the specific reference shapes used is found 
elsewhere (ftp://ftp.ncbi.nlm.nih.gov/pubchem/Compound_3D/FP/). 
Each line is comprised of space-separated reference shape CID, 
LID, and a 64-bit unsigned number, representing the packed 
rotational/translational matrix to align the reference shape to 
the conformer.

    PUBCHEM_SHAPE_SELFOVERLAP
Computed self-overlap of a conformer (Grant and Pickup, J. Phys. 
Chem. 1995, 99, 3503) ignoring hydrogen atoms and using Bondi 
Van der Waals radii.

    PUBCHEM_FEATURE_SELFOVERLAP
Computed self-overlap of conformer fictitious feature atoms 
(radius 1.08265), whose 3D location are the steric center of the 
atoms they comprise.  See also documentation for 
PUBCHEM_SHAPE_SELFOVERLAP and PUBCHEM_PHARMACOPHORE_FEATURES.


Document Version History

V2.0.1 - 2011Oct17 - Updated URL to SD file format document.
V2.0.0 - 2010Aug12 - Added new fields PUBCHEM_NCBI_GEO_GSE_ID, 
PUBCHEM_NCBI_GEO_GSM_ID, PUBCHEM_HOLD_UNTIL_DATE, 
PUBCHEM_SUBS_AUTO_STRUCTURE, and PUBCHEM_SHAPE_FINGERPRINT; 
modified description of PUBCHEM_PHARMACOPHORE_FEATURES; and 
renamed fields PUBCHEM_IUPAC_INCHI and PUBCHEM_IUPAC_INCHIKEY 
(replaced NIST moniker for IUPAC). Organized SD tags into 
separate sections.
V1.8.0 - 2010May13 - Added new fields PUBCHEM_CONFORMER_DIVERSEORDER, 
PUBCHEM_SHAPE_SELFOVERLAP, and PUBCHEM_FEATURE_SELFOVERLAP and 
modified description of PUBCHEM_CONFORMER_ID, 
PUBCHEM_CONFORMER_ID_LIST, and PUBCHEM_SHAPE_MULTIPOLES.
V1.7.0 - 2009Jul23 - Added new fields PUBCHEM_NCBI_BIOSYSTEM_ID, 
PUBCHEM_COORDINATE_TYPE and PUBCHEM_PHARMACOPHORE_FEATURES and 
modified description of fields PUBCHEM_MMFF94_PARTIAL_CHARGES 
and PUBCHEM_EFFECTIVE_ROTOR_COUNT.
V1.6.0 - 2009Feb04 - Replaced field PUBCHEM_CACTVS_XLOGP with 
PUBCHEM_XLOGP3_AA, added new fields PUBCHEM_XLOGP3 and 
PUBCHEM_NIST_INCHIKEY, and modified the description of 
PUBCHEM_CACTVS_TPSA, PUBCHEM_NIST_INCHI, and 
PUBCHEM_CONFORMER_ID.
V1.5.0 - 2007Nov29 - Added new fields PUBCHEM_CONFORMER_RMSD, 
PUBCHEM_MMFF94_ENERGY, PUBCHEM_CONFORMER_ID, 
PUBCHEM_SHAPE_VOLUME, PUBCHEM_CONFORMER_ID_LIST, 
PUBCHEM_SHAPE_MULTIPOLES, PUBCHEM_EFFECTIVE_ROTOR_COUNT, and 
PUBCHEM_MMFF94_PARTIAL_CHARGES.  Minor changes including wording 
of PUBCHEM_COMPOUND_CANONICALIZED.
V1.4.0 - 2007Sep04 - Changed the name and updated the description of SD 
fields for molecular formula, molecular weight, and monoisotopic 
weight. Updated the exact mass and xLogP SD field descriptions.
V1.3.2 - 2007Jul09 - Added new fields PUBCHEM_NCBI_PROBE_ID and 
PUBCHEM_COMPOUND_CANONICALIZED.
V1.3.1 - 2006Mar31 - Modified wording of "PUBCHEM_NIST_INCHI".
V1.3.0 - 2006Mar23 - Added new fields PUBCHEM_OPENEYE_MONOISOTOPICWT and 
PUBCHEM_CACTVS_EXACT_MASS.  Numerous edits of existing 
descriptions.
V1.2.0 - 2005Nov30 - Added new fields PUBCHEM_NCBI_OMIM_ID, 
PUBCHEM_REVOKE_SUBSTANCE, PUBCHEM_DEPOSITOR_RECORD_DATE, 
PUBCHEM_CACTVS_TPSA, PUBCHEM_CACTVS_SUBSKEYS.  Additional 
clarification added for some SD fields.  Minor corrections made 
to reflect 3rd-party changes in property implementation(s).  
Minor reorganization of the SD fields.
V1.1.0 - 2005Jun10 - Added new fields PUBCHEM_CID_ASSOCIATIONS, 
PUBCHEM_MMDB_MOLECULE_NAME, PUBCHEM_MMDB_RESIDUE_ID, 
PUBCHEM_MMDB_RESIDUE_NAME, PUBCHEM_MMDB_ATOM_ID, 
PUBCHEM_MMDB_ATOM_NAME.
V1.0.0 - 2005Apr20 - Initial release.

