Main tag for multiple documents: if more marvin documents are contained in one mrv file then this element should embed the documents. Header containing global properties. (optional) Main marvin document element containing molecules, graphical objects, reactions, etc. Element containing the description of a molecule. Element containing the description of a reaction. Version information (file format version number and generation version number). Version information (file format version number and generation version number). Main marvin document element containing molecules, graphical objects, reactions, etc. List containing Marvin GUI attributes. Description of a chemical Structure. Animation of a chemical process. Bracket graphical object. Curved electron flow arrow. MEFlow is a subclass of MPolyline thus it has the same attributes, but it can only contain two points. Ellipse graphical object, it is derived from MRectangle, inheriting its attributes. Line, arc, polyline and/or graphical arrow. Rectangle graphical Object. Rounded cornered rectangle graphical object. Text box. Text object that contains molecule name; it is derived from MTextBox, thus it inherits its attributes. Font type of atom sets. Atom set colors: Comma separated list of entries in " k:color " format, where k is the set sequence number and color is the color specification (in one of the following forms: "#RRGGBB" - RGB components as a 6-digit hexadecimal number, "D" - default set color, "N" - no set color (normal atom/bond coloring is used). Thickness of bonds in the bond sets. Bond set colors: Comma separated list of entries in " k:color " format, where k is the set sequence number and color is the color specification (in one of the following forms: "#RRGGBB" - RGB components as a 6-digit hexadecimal number, "D" - default set color, "N" - no set color (normal atom/bond coloring is used). Color setting of the extra label. Bottom margin of a page in multipage molecular document. Its value is "d" where d is a floating point number. Number of columns in multipage molecular document. Its value is "k" where k is a positive integer. Enables the multipage molecular document. Its value is "true" or "false". Height of a page in multipage molecular document. Its value is "d" where d is a floating point number. Left margin of a page in multipage molecular document. Its value is "d" where d is a floating point number. Right margin of a page in multipage molecular document. Its value is "d" where d is a floating point number. Number of rows in multipage molecular document. Its value is "k" where k is a positive integer. The selected page in multipage molecular document. Its value is "k" where k is a positive integer. Top margin of a page in multipage molecular document. Its value is "d" where d is a floating point number. Width of a page in multipage molecular document. Its value is "d" where d is a floating point number. List of Color names. Color name type. List containing integer and double elements in the following format: i1:d1, i2:d2...., where " i " denotes an integer number and " d " indicates a double type number. Marvin document header storing GUI setting. Description of Marvin GUI properties Description of Marvin GUI properties. (optional) Can not be empty. If present, at least one mprop should be defined in it. Marvin GUI property type. Marvin GUI property type. Type name of marvin GUI dat Name tag of the marvin GUI properties. Value of Marvin GUI property Type name of marvin GUI data. Name tag of the marvin GUI properties, possible values are listed in the enumeration. List containing Marvin attributes. Marvin document properties. Marvin document property type. Scalar Marvin document property: it contains a single data value. Array Marvin document property: it contains an array of double values. Key of the properties related to the document. Title of a Marvin document. Marvin document property keys. Allowed values are listed in the enumeration. Scalar property type of the Marvin document. Data type of the scalar tag value. Data type of the scalar tag value. Array property type of the Marvin document. Data type of the array tag values. Size of the array. List containing double elements separated by spaces. Element containing the description of a chemical structure. Element containing the description of a molecule. Element containing the description of a reaction. Element containing the description of an R-group. Element containing the description of an R-group. Element containing the description of a molecule. 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. ID of the R-group. 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.). It is a condition for an R-group:R-group has to be satisfied only when conditions of another R-group are satisfied. String containing different boolean value descriptions. Enumeration contains possible values. A list containing rlogic ranges as elements. Animation of a chemical process. Element containing the description of a chemical structure. Marvin graphical object type. Line color. ID of the graphical object. Boolean type variable which shows that the object is selected or not. Line thickness of the graphical object. Marvin graphical object type. Flag containing information about the head of the object, e.g. its orientation. The length of the arrow head. Length of skipped space from head to the head-end of the object. The width of the arrow head. Flag containing information about the tail of the object, e.g. its orientation. The length of the arrow tail. The width of the arrow tail. Length of skipped space from the tail-end of the object to its tail. Marvin Bracket Type. 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. 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. It shows that the object can be rotated or not. Type of the bracket. Sgroup bracket type. Basic Point of a polyline object. Boolean type variable which shows that the object is selected or not. Line color. 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. 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. It shows that the object can be rotated or not. Type of the bracket. Bracket name. 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. Basic Point of a polyline object. X coordinate. Y coordinate. Z coordinate. Curved electron flow arrow. MEFlow is a subclass of MPolyline thus it has the same attributes, but it can only contain two points. Starting point of the electron flow arrow if the source is an atom. It represents an atom or atom pair (bond or incipient bond). It represents an atom or atom pair (bond or incipient bond). Angle of the electron flow arrow arc. Starting point of the electron flow arrow if the source is an atom. It represents an atom or atom pair (bond or incipient bond). List containing one or two atom Set Point. List that define atom set points: list of molecule and atom referencies. Reference corresponding to the molecule and atoms of that. Two element list containing double variables. Line, arc, polyline and/or arrow. Basic Point of a polyline object. Point of an object connected to a point of another graphical object which is a polyline. Point of an object connected to a middle point of another graphical object which is a polyline. It represents an atom or atom pair (bond or incipient bond). Angle of arc. Point of an object connected to a point of another graphical object which is a polyline. Identifies to which point of a rectangle this point is connected. Reference name of the rectangle to which this point of the object is connected. Point of an object connected to a middle point of another graphical object which is a polyline. Identifies to which point of a polyline this point is connected. Reference name of the line to which this point of the object is connected. Marvin rectangle object type. Basic point of a polyline object. Background color. 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. It shows that the object can be rotated or not. Rounded cornered rectangle object type. The height of the arc of the rounded corner. The width of the arc of the rounded corner. Text box type. Element containing the text of the text box. Basic Point of a polyline object. It aranges the text box size to the size automatically. Background color. Color. The size of the font. Horizontal alignment of the text box. 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. It shows that the object can be rotated or not. Vertical alignment of the text Box. It shows that the object can be rotated or not. 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. Possible string values of the horizoltal alignment of the text box. Possible string values of the horizoltal alignment of the text box. Element containing the text of the text box. Name of the text field, usually has value "text". Text object that contains molecule name; it is derived from MTextBox, thus it inherits its attributes. It shows that auto alignment function of the textbox is on or off. It shows that auto resize function of the textbox is on or off. The prefered width of the name text box. Element containing the description of a molecule. Name of the molecule. Property list of the molecule. Array of atoms according to their label. Array of bonds according to bond tags. Submolecule (S-groups). It shows that absolute stereo label is on or off. ID of the molecule in CML format. ID number of the molecule in the MRV file. Title of the molecule. List containing molecule attributes. Molecule property type. Molecule property type. Scalar type molecular property. Array type molecular property. Key of the properties related to the document. Scalar property type. Scalar data types Molecule array property type. Delimiter string of molecule array properties. Submolecule (S-groups). List of molecule property attributes. List of atoms in the S-group. List of bonds in the S-group. Array of the attachment points of the superatom S-group in the multiple attachment point representation. Bracket object. Submolecule (S-groups). Reference to the atoms in the S-Groups. List of bonds Atom reference of center atom Place of the charge. It's value can be "onAtoms" or "onBracket" Type of monomer connection in case of copolymers. Context of the data field. S-group correspondence Boolean type variable showing if the data is detached or not. Number of characters displayed per line Number of the lines displayed First field of the data. Second field of the data Third field of the data Fourth field of the data Fifth field of the data Sixth field of the data Seventh field of the data Eighth field of the data Ninth field of the data Tenth field of the data Name of the field in Data S-Groups. Type of the field ID number of the S-group Defines the atom of the S-group to which the bond points, if flipping effect is not used. 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). ID number of the molecule in the MRV file. Defines if the placement of the data is absolute or relative in data S-groups. Identifies to which point of a rectangle this point is connected. Query operator in data S-groups. Name of the query bond type. 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). Name of the Sgroup type (e.g. SRU). Tag of the fieldData. Title of the S-group. That is the string written in the subscript. Unit of the data in Data S-group. Shows if the unit of data is displayed in data S-group. X coordinate. Y coordinate. AttachmentPoint of the Superatom S-group. Superatom S-group attachmentPoint. Leaving group atom of the attachment point. The atom on which the attachment point is placed. The order of the attachment point. The crossing bond of the attachment point. The type of the crossing bond. This argument is a space separated list of atoms. Reference of the atom. This argument is a space separated list of bonds references. Bond references Name of the connection which can be ht , hh or eu . (??) The place of the charge (on atoms or on bracket). Context in case of data Sgroup. List of default context names in Marvin. Value of the fieldType which can be: F if formatted, T if text, N if numeric or U if URL. Value of the label center, which can be "Auto" or a string number between 0 and 9. Placement field of data Sgroup. Name of the query operators. Name of query bond type. Name of the Sgroup. Tag name. Array atom type. Atom type. This argument is a space separated list of atoms. List marking if atom is MolAtom or LeavingGroupAtom. Values: "a" atom; "l" leaving group atom. Attachment point order value in the case of R-group attachment point. List of attachment points. Element in the Periodic Table. 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. 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. Boolean type variable which shows that the object is selected or not. Atomic mass number. Number of lone pairs. Atom alias. List of Atom extra labels. 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. Number of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum). The map corresponding to the given atom mapping . List of pseudoatom names. List of query atom properties Atom set extra label numbers. Atom set sequence number. 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. MDL enchanced stereo group representation. Valence list. List of the radicals. List of reaction stereo properties. PDB atom name. List of residue Ids. List of residue types. List of R-group reference values. List of attachment points. List of S-group references. X coordinates in two-dimensional representation. X coordinates in three-dimensional representation. Y coordinates in two-dimensional representation. Y coordinates in three-dimensional representation. Z coordinates in three-dimensional representation. Leaving group atom type. Atom parity. List of the atom special scalar properties. 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. This argument is the id of the leaving group atom. The alternative name of the leaving group atom. Element in the Periodic Table. 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. 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. Boolean type variable which shows that the object is selected or not. Atomic mass number. Number of lone pairs. Atom alias. List of Atom extra labels. 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. Number of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum). The map corresponding to the given atom mapping . List of pseudoatom names. List of query atom properties Atom set extra label numbers. Atom set sequence number. 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. MDL enchanced stereo group representation. Valence list. List of the radicals. List of reaction stereo properties. List of S-group references. X coordinates in two-dimensional representation. X coordinates in three-dimensional representation. Y coordinates in two-dimensional representation. Y coordinates in three-dimensional representation. Z coordinates in three-dimensional representation. List containing non-negative integer numbers. List containing integer numbers. List containing boolean values. List containing tokens. List containing link node repetition ranges. Repetition count of a link node atom. List containing link nodes. Element of linkNodeList. List of query properties. Query atom properties. List of valences. Element of valenceList. List of attachment points. List marking the type of the atom: "a" means atom, "l" means leaving group atom. S-group attachment point value: "1", (on first site) "2" (on second site) or "both" (on both sites). List of 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. 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. List containing Mrv Stereo Group Names. MDL enhanced stereo representation. Possible values: abs, or[number], and[number] List of the radicals. Name of the radical center. Name of the radical center. List of reaction stereo properties. List of reaction stereo names. List of residue Ids. Name of residue Id. List of residue types. Name of residue type. List of S-group references. List of S-group reference names. List containing atom labels. Element of elementTypeList. Symbol of basic elements. Symbols of special elements (e.g., X = multicenter atom). Atom type. Atom parity. List of the atom special scalar properties. 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. Attachment point order value in the case of R-group attachment point. Attachment point value. Type of the atom. It is written out only when the atom is leaving group atom, its value is "l"; Element in the Periodic Table. 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. 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. Atom ID. Atomic mass number. Boolean type variable which shows that the object is selected or not. List of leaving group atoms. Order of ligands connected to an R-group atom: list of atom identifiers. Number of lone pairs. Atom alias. Atom extra label. 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. Number of repetitions for a link node in format " n " (maximum number of repetitions) or " m - n " (minimum and maximum). The map corresponding to the given atom mapping. Pseudoatom name. Query atom properties. Atom set extra label numbers. Atom set sequence number. 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. MDL enchanced stereo group representation. Valence. Name of the radical center. Reaction stereo value. PDB atom name. Name of residue ID. Name of residue type R-group reference value. S-group attachment point: "1", (on first site) "2" (on second site) or "both" (on both sites). S-group reference name. X coordinates in two-dimensional representation. Y coordinates in two-dimensional representation. X coordinates in three-dimensional representation. Y coordinates in three-dimensional representation. Z coordinates in three-dimensional representation. Character that could be only L Value containing two atomIDs separated by a comma. Sting conatining "abs", "or[0-9]+" or "and[0-9]+". Reaction stereo value. Atom Scalar Property Type Name of the convention where the property is being interpeted. Type of the property. ID of the atom property. String usually same as string. Name of the convention where the property is being interpreted. ID of the atom property. Atom parity type. Represents the parity value of the stereocenter according to the given four atom reference frame. List of the four atom arround the stereocenter (a1,a2,a3,a4). 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. The ID of the connecting atom. The atom reference list of the high bridge. The atom reference list of the low bridge. Atom bicyclo value: It can be higher, lower and either. 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. Atom reference list of the bridge. S-group reference name. Type of bond array. Bond type. List of the bond special scalar properties. List containing two atom references (a1,a2). A number refering the MDL stereo type of the bond or "cxn:coord" in case of coordinative bond. Bold bond attribute. Hashed bond attribute. Query bond properties. Reacting center bond query feature . Possible values: -1: not center, 1: center, 4: make or break, 8: change, 12: make and change. Atom set sequence number. Name of bond order (e.g., single, double, triple, aromatic etc.). Name of query bond type. Defines that the bond is a part of a ring or a chain. List containing two atom references (a1,a2). A number refering the MDL stereo type of the bond or "cxn:coord" in case of coordinative bond. Query bond properties. Name of bond order (e.g., single, double, triple, aromatic etc.). Name of query bond type. The possible bond topology. Tag containes the stereo properties of the bond. Stereo representation framework type. Stereo Convention Value: It can be MDLStereoValue or ChemAxonStereoValue. Possible values of bond stereo properties (W:wedged, H:hashed; C:cis; T:trans). Stereo representation framework type. Stereo Convention Value: It can be MDLStereoValue or ChemAxonStereoValue. MDL stereo value: 1:single up, 3: cis or trans, 4: wiggly, 6:single down. ChemAxon stereo values: C: cis, T: trans, CTUSPEC: the given cis or trans information or unspecified, CARE: stereo search specified. Element containing the description of a reaction. Reaction arrow type. Property list. List of reactants in the reaction. List of agents in the reaction. List of products in the reaction. It shows that absolute stereo label is on or off. Title. Reaction arrow type. Type of reaction arrow. E.g., EQUILIBRIUM. The X coordinate of the staring point of the reaction arrow. The X coordinate of the endpoint of the reaction arrow. The Y coordinate of the staring point of the reaction arrow. The Y coordinate of the endpoint of the reaction arrow. The Z coordinate of the staring point of the reaction arrow. The Z coordinate of the endpoint of the reaction arrow. Name of the reaction arrow based on its type. Type of reaction components. Element containing the description of a molecule. Main tag for multiple documents: if more marvin documents are contained in one mrv file then this element should embed the documents. Main marvin document element containing molecules, graphical objects, reactions, etc. Element containing the description of a molecule. Element containing the description of a reaction. Bond Scalar Property Type Name of the convention where the property is being interpeted. Type of the property. ID of the bond property. String usually same as string. Name of the convention where the property is being interpreted. ID of the bond property.