Marvin Documents - MRV

Code: mrv

An mrv file may contain four elements: cml, MDocument, molecule, reaction, all of which has complex type. The elements of the complex types are shown as list items, while its attributes are written with italic under the name of the corresponding complex type name.

Element: cml

• MHead: Header containing global properties. (optional)

  • MarvinGUI: Description of Marvin GUI properties

    • mprop: Marvin GUI property type.

      dataType	Type name of marvin GUI dat
      name	Name tag of the marvin GUI properties.
      value	Value of Marvin GUI property

• MDocument: Main marvin document element containing molecules, graphical objects, reactions, etc.

• molecule: Element containing the description of a molecule.

• reaction: Element containing the description of a reaction.

Element: MDocument

• propertyList: List containing Marvin GUI attributes.

  • property: Marvin document properties.

    dictRef	Key of the properties related to the document.
    title	Title of a Marvin document.

    • scalar: Scalar Marvin document property: it contains a single data value.

      dataType	Data type of the scalar tag value.

    • array: Array Marvin document property: it contains an array of double values.

      dataType	Data type of the array tag values.
      size	Size of the array.

• MChemicalStruct: Description of a chemical Structure.

  • molecule: Element containing the description of a molecule.

  • reaction: Element containing the description of a reaction.

  • Rgroup: Element containing the definition of an R-group.

    restH	It is a condition for an R-group: If it is set for an R-group, the hit molecules do not contain ligands on that atom other than hydrogen or those specified as R-group. If RestH condition is false, then R-group sites can contain any additional non-hydrogen ligands as well.
    rgroupID	ID of the R-group.
    rlogicRange	It shows that the given R-group how many times can occur in the target. (For example: 1-3,6 means the R-group can occur one, two three or six time in the target.).
    thenR	It is a condition for an R-group:R-group has to be satisfied only when conditions of another R-group are satisfied.

    • molecule: Element containing the description of a molecule.

  • RgroupBridge: Element containing the metadata of an R-group bridge.

    rgroupBridgeId	The IDs of the two R-groups.
    rgroupIndex	The index of the representing R-group.

• MMoleculeMovie: Animation of a chemical process.

  • MChemicalStruct: Element containing the description of a chemical structure.

    • molecule: Element containing the description of a molecule.

    • reaction: Element containing the description of a reaction.

    • Rgroup: Element containing the definition of an R-group.

      restH	It is a condition for an R-group: If it is set for an R-group, the hit molecules do not contain ligands on that atom other than hydrogen or those specified as R-group. If RestH condition is false, then R-group sites can contain any additional non-hydrogen ligands as well.
      rgroupID	ID of the R-group.
      rlogicRange	It shows that the given R-group how many times can occur in the target. (For example: 1-3,6 means the R-group can occur one, two three or six time in the target.).
      thenR	It is a condition for an R-group:R-group has to be satisfied only when conditions of another R-group are satisfied.

      • molecule: Element containing the description of a molecule.

    • RgroupBridge: Element containing the metadata of an R-group bridge.

      rgroupBridgeId	The IDs of the two R-groups.
      rgroupIndex	The index of the representing R-group.

• MBracket: Bracket graphical object.

  orientation	Determines whether bracket is in pairs or a standalone bracket. "Single" means that the bracket can be moved or resized alone, "double" means that the pair of brackets are treated as one entity, can be moved and resiyed only together.
  tcenter	Geometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
  toption	It shows that the object can be rotated or not.
  type	Type of the bracket.

  • MPoint:

    x	X coordinate.
    y	Y coordinate.
    z	Z coordinate.

• MEFlow: Curved electron flow arrow. MEFlow is a subclass of MPolyline thus it has the same attributes, but it can only contain two points.

  arcAngle	Angle of the electron flow arrow arc.
  baseElectronContainerIndex	Describes which electroncontainer holds electron.
  baseElectronIndexInContainer	Describes which electron is base electron.

  • MEFlowBasePoint: Starting point of the electron flow arrow if the source is an atom.

    atomRef

  • MAtomSetPoint: It represents an atom or atom pair (bond or incipient bond).

    atomRefs
    weights

  • MAtomSetPoint: It represents an atom or atom pair (bond or incipient bond).

    atomRefs
    weights

• MEllipse: Ellipse graphical object, it is derived from MRectangle, inheriting its attributes.

  background	Background color.
  tcenter	Geometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
  toption	It shows that the object can be rotated or not.

  • MPoint: Basic point of a polyline object.

    x	X coordinate.
    y	Y coordinate.
    z	Z coordinate.

• MElectron: Represents the electrons of the atom, it has an atom reference, and a location difference to the location of the referenced atom.

  atomRef
  difLoc

• MElectronContainer: This element holds information about electrons of atom, this know whether the electron is free, or occupied with an MEflowArrow.

  occupation
  radical

• MPolyline: Line, arc, polyline and/or graphical arrow.

  arcAngle	Angle of arc.

  • MPoint: Basic Point of a polyline object.

    x	X coordinate.
    y	Y coordinate.
    z	Z coordinate.

  • MRectanglePoint: Point of an object connected to a point of another graphical object which is a polyline.

    pos	Identifies to which point of a rectangle this point is connected.
    rectRef	Reference name of the rectangle to which this point of the object is connected.

  • MMidPoint: Point of an object connected to a middle point of another graphical object which is a polyline.

    pos	Identifies to which point of a polyline this point is connected.
    lineRef	Reference name of the line to which this point of the object is connected.

  • MAtomSetPoint: It represents an atom or atom pair (bond or incipient bond).

    atomRefs
    weights

• MRectangle: Rectangle graphical Object.

  background	Background color.
  tcenter	Geometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
  toption	It shows that the object can be rotated or not.

  • MPoint: Basic point of a polyline object.

    x	X coordinate.
    y	Y coordinate.
    z	Z coordinate.

• MRoundedRectangle: Rounded cornered rectangle graphical object.

  arcHeight	The height of the arc of the rounded corner.
  arcWidth	The width of the arc of the rounded corner.

• MTextBox: Text box.

  autoSize	It aranges the text box size to the size automatically.
  background	Background color.
  color	Color.
  fontScale	The size of the font.
  halign	Horizontal alignment of the text box.
  tcenter	Geometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
  toption	It shows that the object can be rotated or not.
  valign	Vertical alignment of the text Box.

  • Field: Element containing the text of the text box.

    name	Name of the text field, usually has value "text".

  • MPoint: Basic Point of a polyline object.

    x	X coordinate.
    y	Y coordinate.
    z	Z coordinate.

• MNameTextBox: Text object that contains molecule name; it is derived from MTextBox, thus it inherits its attributes.

  autoAlign	It shows that auto alignment function of the textbox is on or off.
  autoResize	It shows that auto resize function of the textbox is on or off.
  preferredWidth	The prefered width of the name text box.

• NoStructure: A label representing a NoStructure element.

  x	X coordinate
  y	Y coordinate
  z	Z coordinate
  isSelected	Boolean type variable which shows that the object is selected or not.
  molRef	ID number of the molecule in the MRV file.

Element: molecule

• name: Name of the molecule.

• propertyList: Property list of the molecule.

  • property: Molecule property type.

    dictRef	Key of the properties related to the document.
    title

    • scalar: Scalar type molecular property.

      dataType	Scalar data types

    • array: Array type molecular property.

      delimiter	Delimiter string of molecule array properties.

• atomArray: Array of atoms according to their label.

  atomID	This argument is a space separated list of atoms.
  attachmentOrder	Attachment point order value in the case of R-group attachment point.
  attachmentPoint	List of attachment points.
  elementType	Element in the Periodic Table.
  formalCharge	It is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
  hydrogenCount	Number of implicit hydrogen if needed. In the cases of 5-6 membered aromatic rings containing nitrogen atoms, it is not obvious which N atoms have implicit hydrogens.
  isSelected	Boolean type variable which shows that the object is selected or not.
  isotope	Atomic mass number.
  lonePair	Number of lone pairs.
  mrvAlias	Atom alias.
  mrvExtraLabel	List of Atom extra labels.
  mrvLinkNodeOut	Outer bond references for a link node in comma separated list of bond indices (amongst bonds of the link atom) leading to the outer atoms (non-repeating neighbours) of the link nodes, "-" means no outer bonds.
  mrvLinkNodeRep	Number of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum).
  mrvMap	The map corresponding to the given atom mapping .
  mrvPseudo	List of pseudoatom names.
  mrvQueryProps	List of query atom properties
  mrvSetExtraLabelSeq	Atom set extra label numbers.
  mrvSetSeq	Atom set sequence number.
  mrvSpecIsotopeSymbolPreferred	Special symbols are preferred for Hydrogen isotopes (D, T) if the value is 1, normal element symbol (H) is used if the value is 0.
  mrvStereoGroup	MDL enchanced stereo group representation.
  mrvValence	Valence list.
  radical	List of the radicals.
  reactionStereo	List of reaction stereo properties.
  residueAtomName	PDB atom name.
  residueId	List of residue Ids.
  residueType	List of residue types.
  rgroupRef	List of R-group reference values.
  sgroupAttachmentPoint	List of attachment points.
  sgroupRef	List of S-group references.
  x2	X coordinates in two-dimensional representation.
  x3	X coordinates in three-dimensional representation.
  y2	Y coordinates in two-dimensional representation.
  y3	Y coordinates in three-dimensional representation.
  z3	Z coordinates in three-dimensional representation.

  • atom: Atom type.

    attachmentOrder	Attachment point order value in the case of R-group attachment point.
    attachmentPoint	Attachment point value.
    elementType	Element in the Periodic Table.
    formalCharge	It is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
    chargeAngle	The angle of charge assigned to an atom.
    hydrogenCount	Number of implicit hydrogen if needed. In the cases of 5-6 membered aromatic rings containing nitrogen atoms, it is not obvious which N atoms have implicit hydrogens.
    id	Atom ID.
    isotope	Atomic mass number.
    isSelected	Boolean type variable which shows that the object is selected or not.
    ligandOrder	Order of ligands connected to an R-group atom: list of atom identifiers.
    lonePair	Number of lone pairs.
    mrvAlias	Atom alias.
    mrvExtraLabel	Atom extra label.
    mrvLinkNodeOut	Outer bond references for a link node in comma separated list of bond indices (amongst bonds of the link atom) leading to the outer atoms (non-repeating neighbours) of the link nodes, "-" means no outer bonds.
    mrvLinkNodeRep	Number of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum).
    mrvMap	The map corresponding to the given atom mapping.
    mrvPseudo	Pseudoatom name.
    mrvQueryProps	Query atom properties.
    mrvSetExtraLabelSeq	Atom set extra label numbers.
    mrvSetSeq	Atom set sequence number.
    mrvSpecIsotopeSymbolPreferred	Special symbols are preferred for Hydrogen isotopes (D, T) if the value is 1, normal element symbol (H) is used if the value is 0.
    mrvStereoGroup	MDL enchanced stereo group representation.
    mrvValence	Valence.
    radical	Name of the radical center.
    reactionStereo	Reaction stereo value.
    residueAtomName	PDB atom name.
    residueId	Name of residue ID.
    residueType	Name of residue type
    rgroupRef	R-group reference value.
    sgroupAttachmentPoint	S-group attachment point: "1", (on first site) "2" (on second site) or "both" (on both sites).
    sgroupRef	S-group reference name.
    x2	X coordinates in two-dimensional representation.
    y2	Y coordinates in two-dimensional representation.
    x3	X coordinates in three-dimensional representation.
    y3	Y coordinates in three-dimensional representation.
    z3	Z coordinates in three-dimensional representation.

    • atomParity: Atom parity.

      atomRefs4	Represents the parity value of the stereocenter according to the given four atom reference frame.

    • scalar: List of the atom special scalar properties.

      convention	Name of the convention where the property is being interpeted.
      dataType	Type of the property.
      id	ID of the atom property.
      title	String usually same as string.

    • atomBicycloStereo: Bicyclostereo (endo- exo-) information of the atom. Possible values: If the ligand is oriented towards the bridge that contains the higer atomic index, it gets the THB (Towards Higher Bridge) label; if it's oriented towards the other bridge it gets the TLB (Towards Lower Bridge) label; if the position is undefined, it gets either value.

      connectionAtom	The ID of the connecting atom.
      highBridge	The atom reference list of the high bridge.
      lowBridge	The atom reference list of the low bridge.

• bondArray: Array of bonds according to bond tags.

  • bond:

    id	The id of the bond.
    atomRefs2	List containing two atom references (a1,a2).
    convention	A number referring the MDL stereo type of the bond or "cxn:coord" in case of coordinative bond, "cxn:hydrogen" in case of hydrogen bond.
    mrvBold	Bold bond attribute.
    mrvHashed	Hashed bond attribute.
    mrvQueryProps	Query bond properties.
    mrvReactingCenter	Reacting center bond query feature . Possible values: -1: not center, 1: center, 4: make or break, 8: change, 12: make and change.
    mrvReactionCenter
    mrvSetSeq	Atom set sequence number.
    order	Name of bond order (e.g., single, double, triple, aromatic etc.).
    queryType	Name of query bond type.
    topology	Defines that the bond is a part of a ring or a chain.

    • bondStereo:

      convention	Stereo representation framework type.
      conventionValue	Stereo Convention Value: It can be MDLStereoValue or ChemAxonStereoValue.

    • scalar: List of the bond special scalar properties.

      convention	Name of the convention where the property is being interpeted.
      dataType	Type of the property.
      id	ID of the bond property.
      title	String usually same as string.

• molecule: Submolecule (S-groups).

  atomRefs	Reference to the atoms in the S-Groups.
  bondList	List of bonds
  center	Atom reference of center atom
  charge	Place of the charge. It's value can be "onAtoms" or "onBracket"
  connect	Type of monomer connection in case of copolymers.
  context	Context of the data field.
  correspondence	S-group correspondence
  dataDetached	Boolean type variable showing if the data is detached or not.
  displayedChars	Number of characters displayed per line
  displayedLines	Number of the lines displayed
  fieldData	First field of the data.
  fieldData1	Second field of the data
  fieldData2	Third field of the data
  fieldData3	Fourth field of the data
  fieldData4	Fifth field of the data
  fieldData5	Sixth field of the data
  fieldData6	Seventh field of the data
  fieldData7	Eighth field of the data
  fieldData8	Ninth field of the data
  fieldData9	Tenth field of the data
  fieldName	Name of the field in Data S-Groups.
  fieldType	Type of the field
  id	ID number of the S-group
  labelCenter	Defines the atom of the S-group to which the bond points, if flipping effect is not used.
  leftName	Alternative name of the abbreviated group when flipping effect is used, and the name group is on the left hand side of the molecule. (e.g. the leftName of "COOH" is HOOC).
  molID	ID number of the molecule in the MRV file.
  placement	Defines if the placement of the data is absolute or relative in data S-groups.
  pos	Identifies to which point of a rectangle this point is connected.
  queryOp	Query operator in data S-groups.
  queryType	Name of the query bond type.
  rightName	Alternative name of the abbreviated group when flipping effect is used, and the name group is on the right hand side of the molecule (e.g. the rightName of "MeO" is OMe).
  role	Name of the Sgroup type (e.g. SRU).
  tag	Tag of the fieldData.
  title	Title of the S-group. That is the string written in the subscript.
  units	Unit of the data in Data S-group.
  unitsDisplayed	Shows if the unit of data is displayed in data S-group.
  x	X coordinate.
  y	Y coordinate.
  oneLetterName	One letter name of an amino acid.
  threeLetterName	Three letter name of an amino acid.

  • propertyList: List of molecule property attributes.

    • property: Molecule property type.

      dictRef	Key of the properties related to the document.
      title

      • scalar: Scalar type molecular property.

        dataType	Scalar data types

      • array: Array type molecular property.

        delimiter	Delimiter string of molecule array properties.

  • atomArray: List of atoms in the S-group.

    atomID	This argument is a space separated list of atoms.
    attachmentOrder	Attachment point order value in the case of R-group attachment point.
    attachmentPoint	List of attachment points.
    elementType	Element in the Periodic Table.
    formalCharge	It is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
    hydrogenCount	Number of implicit hydrogen if needed. In the cases of 5-6 membered aromatic rings containing nitrogen atoms, it is not obvious which N atoms have implicit hydrogens.
    isSelected	Boolean type variable which shows that the object is selected or not.
    isotope	Atomic mass number.
    lonePair	Number of lone pairs.
    mrvAlias	Atom alias.
    mrvExtraLabel	List of Atom extra labels.
    mrvLinkNodeOut	Outer bond references for a link node in comma separated list of bond indices (amongst bonds of the link atom) leading to the outer atoms (non-repeating neighbours) of the link nodes, "-" means no outer bonds.
    mrvLinkNodeRep	Number of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum).
    mrvMap	The map corresponding to the given atom mapping .
    mrvPseudo	List of pseudoatom names.
    mrvQueryProps	List of query atom properties
    mrvSetExtraLabelSeq	Atom set extra label numbers.
    mrvSetSeq	Atom set sequence number.
    mrvSpecIsotopeSymbolPreferred	Special symbols are preferred for Hydrogen isotopes (D, T) if the value is 1, normal element symbol (H) is used if the value is 0.
    mrvStereoGroup	MDL enchanced stereo group representation.
    mrvValence	Valence list.
    radical	List of the radicals.
    reactionStereo	List of reaction stereo properties.
    residueAtomName	PDB atom name.
    residueId	List of residue Ids.
    residueType	List of residue types.
    rgroupRef	List of R-group reference values.
    sgroupAttachmentPoint	List of attachment points.
    sgroupRef	List of S-group references.
    x2	X coordinates in two-dimensional representation.
    x3	X coordinates in three-dimensional representation.
    y2	Y coordinates in two-dimensional representation.
    y3	Y coordinates in three-dimensional representation.
    z3	Z coordinates in three-dimensional representation.

    • atom: Atom type.

      attachmentOrder	Attachment point order value in the case of R-group attachment point.
      attachmentPoint	Attachment point value.
      elementType	Element in the Periodic Table.
      formalCharge	It is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
      chargeAngle	The angle of charge assigned to an atom.
      hydrogenCount	Number of implicit hydrogen if needed. In the cases of 5-6 membered aromatic rings containing nitrogen atoms, it is not obvious which N atoms have implicit hydrogens.
      id	Atom ID.
      isotope	Atomic mass number.
      isSelected	Boolean type variable which shows that the object is selected or not.
      ligandOrder	Order of ligands connected to an R-group atom: list of atom identifiers.
      lonePair	Number of lone pairs.
      mrvAlias	Atom alias.
      mrvExtraLabel	Atom extra label.
      mrvLinkNodeOut	Outer bond references for a link node in comma separated list of bond indices (amongst bonds of the link atom) leading to the outer atoms (non-repeating neighbours) of the link nodes, "-" means no outer bonds.
      mrvLinkNodeRep	Number of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum).
      mrvMap	The map corresponding to the given atom mapping.
      mrvPseudo	Pseudoatom name.
      mrvQueryProps	Query atom properties.
      mrvSetExtraLabelSeq	Atom set extra label numbers.
      mrvSetSeq	Atom set sequence number.
      mrvSpecIsotopeSymbolPreferred	Special symbols are preferred for Hydrogen isotopes (D, T) if the value is 1, normal element symbol (H) is used if the value is 0.
      mrvStereoGroup	MDL enchanced stereo group representation.
      mrvValence	Valence.
      radical	Name of the radical center.
      reactionStereo	Reaction stereo value.
      residueAtomName	PDB atom name.
      residueId	Name of residue ID.
      residueType	Name of residue type
      rgroupRef	R-group reference value.
      sgroupAttachmentPoint	S-group attachment point: "1", (on first site) "2" (on second site) or "both" (on both sites).
      sgroupRef	S-group reference name.
      x2	X coordinates in two-dimensional representation.
      y2	Y coordinates in two-dimensional representation.
      x3	X coordinates in three-dimensional representation.
      y3	Y coordinates in three-dimensional representation.
      z3	Z coordinates in three-dimensional representation.

      • atomParity: Atom parity.

        atomRefs4	Represents the parity value of the stereocenter according to the given four atom reference frame.

      • scalar: List of the atom special scalar properties.

        convention	Name of the convention where the property is being interpeted.
        dataType	Type of the property.
        id	ID of the atom property.
        title	String usually same as string.

      • atomBicycloStereo: Bicyclostereo (endo- exo-) information of the atom. Possible values: If the ligand is oriented towards the bridge that contains the higer atomic index, it gets the THB (Towards Higher Bridge) label; if it's oriented towards the other bridge it gets the TLB (Towards Lower Bridge) label; if the position is undefined, it gets either value.

        connectionAtom	The ID of the connecting atom.
        highBridge	The atom reference list of the high bridge.
        lowBridge	The atom reference list of the low bridge.

  • bondArray: List of bonds in the S-group.

    • bond:

      id	The id of the bond.
      atomRefs2	List containing two atom references (a1,a2).
      convention	A number referring the MDL stereo type of the bond or "cxn:coord" in case of coordinative bond, "cxn:hydrogen" in case of hydrogen bond.
      mrvBold	Bold bond attribute.
      mrvHashed	Hashed bond attribute.
      mrvQueryProps	Query bond properties.
      mrvReactingCenter	Reacting center bond query feature . Possible values: -1: not center, 1: center, 4: make or break, 8: change, 12: make and change.
      mrvReactionCenter
      mrvSetSeq	Atom set sequence number.
      order	Name of bond order (e.g., single, double, triple, aromatic etc.).
      queryType	Name of query bond type.
      topology	Defines that the bond is a part of a ring or a chain.

      • bondStereo:

        convention	Stereo representation framework type.
        conventionValue	Stereo Convention Value: It can be MDLStereoValue or ChemAxonStereoValue.

      • scalar: List of the bond special scalar properties.

        convention	Name of the convention where the property is being interpeted.
        dataType	Type of the property.
        id	ID of the bond property.
        title	String usually same as string.

  • SgroupAtom: Properties of the SuperatomSgroup's SgroupAtom containing colouring, font size and atomic properties.

    mrvSetSeq	Atom set sequence number.

    • scalar: List of the atom special scalar properties.

      convention	Name of the convention where the property is being interpeted.
      dataType	Type of the property.
      id	ID of the atom property.
      title	String usually same as string.

  • AttachmentPointArray: Array of the attachment points of the superatom S-group in the multiple attachment point representation.

    • attachmentPoint: AttachmentPoint of the Superatom S-group.

      atom	The atom on which the attachment point is placed.
      order	The order of the attachment point.
      bond	The crossing bond of the attachment point.
      crossingBondType	The type of the crossing bond.

  • MBracket: Bracket object.

    isSelected	Boolean type variable which shows that the object is selected or not.
    lineColor	Line color.
    orientation	Determines whether bracket is in pairs or a standalone bracket. "Single" means that the bracket can be moved or resized alone, "double" means that the pair of brackets are treated as one entity, can be moved and resiyed only together.
    tcenter	Geometric center of the object for transformations like rotation. Identifies corners and middle-points with points of the compass, e.g. NW (North West) identifies the top right corner. Possible values are the eight points of the compass or center.
    thickness	Thickness.
    toption	It shows that the object can be rotated or not.
    type	Type of the bracket.

    • MPoint: Basic Point of a polyline object.

      x	X coordinate.
      y	Y coordinate.
      z	Z coordinate.

Element: reaction

• arrow: Reaction arrow type.

  type	Type of reaction arrow. E.g., EQUILIBRIUM.
  x1	The X coordinate of the staring point of the reaction arrow.
  x2	The X coordinate of the endpoint of the reaction arrow.
  y1	The Y coordinate of the staring point of the reaction arrow.
  y2	The Y coordinate of the endpoint of the reaction arrow.
  z1	The Z coordinate of the staring point of the reaction arrow.
  z2	The Z coordinate of the endpoint of the reaction arrow.

• propertyList: Property list.

  • property: Molecule property type.

    dictRef	Key of the properties related to the document.
    title

    • scalar: Scalar type molecular property.

      dataType	Scalar data types

    • array: Array type molecular property.

      delimiter	Delimiter string of molecule array properties.

• reactantList: List of reactants in the reaction.

  • molecule: Element containing the description of a molecule.

• agentList: List of agents in the reaction.

  • molecule: Element containing the description of a molecule.

• productList: List of products in the reaction.

  • molecule: Element containing the description of a molecule.

Escape characters

Special value of an element or attribute is escaped as follows: