From d7004751acba11580da8fb3b403ecd966f3c39c6 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 1 Jun 2017 15:44:07 -0400 Subject: [PATCH 01/28] Allow database-test to make sample atoms using nitrogen atomTypes --- testing/databaseTest.py | 8 -------- 1 file changed, 8 deletions(-) diff --git a/testing/databaseTest.py b/testing/databaseTest.py index ced9b32b73..8d0dbfa234 100644 --- a/testing/databaseTest.py +++ b/testing/databaseTest.py @@ -682,14 +682,6 @@ def kinetics_checkSampleDescendsToGroup(self, family_name): else: sampleMolecule = entry.item.makeSampleMolecule() - #for now ignore sample atoms that use nitrogen types - nitrogen = False - for atom in sampleMolecule.atoms: - if atom.isNitrogen(): nitrogen = True - if nitrogen: - skipped.append(entryName) - continue - #test accessibility here atoms = sampleMolecule.getLabeledAtoms() match = family.groups.descendTree(sampleMolecule, atoms, strict=True, root = root) From cdffa1427cfc54608f09b20db6b58b23c8e57820 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 5 Jun 2017 16:29:33 -0400 Subject: [PATCH 02/28] Added a raise DatabaseError to thermo.py to avoid infinite looping in case a thermo pointer is corrupt --- rmgpy/data/thermo.py | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index 00e46d58bf..94677d1890 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -1945,15 +1945,25 @@ def __removeGroupThermoData(self, thermoData, database, molecule, atom): while node.data is None and node is not None: node = node.parent if node is None: - raise DatabaseError('Unable to determine thermo parameters for {0}: no data for node {1} or any of its ancestors.'.format(molecule, node0) ) + raise DatabaseError('Unable to determine thermo parameters for {0}: no data for node {1} or any of' + ' its ancestors.'.format(molecule, node0)) data = node.data; comment = node.label - while isinstance(data, basestring) and data is not None: - for entry in database.entries.values(): + loop_count = 0 + while isinstance(data, basestring): + loop_count += 1 + if loop_count > 100: + raise DatabaseError( + "Maximum iterations reached while following thermo group data pointers. A circular" + " reference may exist. Last node was {0} pointing to group called {1} in" + " database {2}".format(node.label, data, database.label)) + for entry in database.entries.itervalues(): if entry.label == data: data = entry.data comment = entry.label break + else: raise DatabaseError("Node {0} points to a non-existant group called {1} in database: {2}".format( + node.label, data, database.label)) data.comment = '{0}({1})'.format(database.label, comment) # This code prints the hierarchy of the found node; useful for debugging From dd8e2811c89e798f94de87641fb49c1108784319 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Wed, 13 Sep 2017 18:04:15 -0400 Subject: [PATCH 03/28] Update lone pairs as first step in molecule.updateAtomType() When lone pairs are left unspecified for groups, we label it as -100 as a placeholder because when we interface with RDKit, it requires an integer. The new atomTypes require lone pairs to be specified to something sensible before assigning the specific atomType. Therefore we have to update lone pairs prior to updating atomtype. Also removed some instances of updateLonePairs() after updateAtomType() as they are now redundant. --- rmgpy/molecule/molecule.py | 5 ++++- rmgpy/molecule/parser.py | 2 -- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index ef8a5887ff..ace32783e3 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1027,6 +1027,10 @@ def updateAtomTypes(self, logSpecies=True, raiseException=True): be prescribed to any atom when getAtomType fails. Currently used for resonance hybrid atom types. """ + #Because we use lonepairs to match atomtypes and default is -100 when unspecified, + #we should update before getting the atomtype. + self.updateLonePairs() + for atom in self.vertices: try: atom.atomType = getAtomType(atom, atom.edges) @@ -1680,7 +1684,6 @@ def saturate(self): # very expensive, so will do it anyway) self.sortVertices() self.updateAtomTypes() - self.updateLonePairs() self.multiplicity = 1 return added diff --git a/rmgpy/molecule/parser.py b/rmgpy/molecule/parser.py index cf064ee0f3..d05c987484 100644 --- a/rmgpy/molecule/parser.py +++ b/rmgpy/molecule/parser.py @@ -420,7 +420,6 @@ def fromRDKitMol(mol, rdkitmol): # Set atom types and connectivity values mol.update() - mol.updateLonePairs() # Assume this is always true # There are cases where 2 radicalElectrons is a singlet, but @@ -476,7 +475,6 @@ def fromOBMol(mol, obmol): mol.updateConnectivityValues() mol.updateAtomTypes() mol.updateMultiplicity() - mol.updateLonePairs() # Assume this is always true # There are cases where 2 radicalElectrons is a singlet, but From cd935f29664994ba8722f024174aeca3bb45a527 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Thu, 14 Sep 2017 13:59:28 -0400 Subject: [PATCH 04/28] Change makeSampleAtom to work with new charge attribute on atomtypes --- rmgpy/molecule/group.py | 37 +++++++++++++++++++++---------------- 1 file changed, 21 insertions(+), 16 deletions(-) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index aa7c2972b6..28991e6bbd 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -58,6 +58,7 @@ class GroupAtom(Vertex): `charge` ``list`` The allowed formal charges (as short integers) `label` ``str`` A string label that can be used to tag individual atoms `lonePairs` ``list`` The number of lone electron pairs + 'charge' ''list'' The partial charge of the atom =================== =================== ==================================== Each list represents a logical OR construct, i.e. an atom will match the @@ -532,23 +533,30 @@ def makeSampleAtom(self): #dummy defaultAtom to get default values defaultAtom = mol.Atom() + #Three possible values for charge and lonePairs + if self.charge: + newCharge = self.charge[0] + elif atomtype.charge: + newCharge = atomtype.charge[0] + else: + newCharge = defaultAtom.charge + + if self.lonePairs: + newLonePairs = self.lonePairs[0] + elif atomtype.lonePairs: + newLonePairs = atomtype.lonePairs[0] + else: + newLonePairs = defaultAtom.lonePairs + newAtom = mol.Atom(element = element, radicalElectrons = self.radicalElectrons[0] if self.radicalElectrons else defaultAtom.radicalElectrons, - charge = self.charge[0] if self.charge else defaultAtom.charge, - lonePairs = self.lonePairs[0] if self.lonePairs else defaultAtom.lonePairs, + charge = newCharge, + lonePairs = newLonePairs, label = self.label if self.label else defaultAtom.label) #For some reason the default when no lone pairs is set to -100, #Based on git history, it is probably because RDKit requires a number instead of None - #Instead we will set it to 0 here - - #Hard code charge for a few atomtypes - if atomtype in [atomTypes[x] for x in ['N5d', 'N5dd', 'N5t', 'N5b', 'N5s']]: - newAtom.lonePairs = 0 - newAtom.charge = 1 - elif atomtype in [atomTypes[x] for x in ['N1d']]: - newAtom.charge = -1 - elif newAtom.lonePairs == -100: + if newAtom.lonePairs == -100: newAtom.lonePairs = defaultLonePairs[newAtom.symbol] return newAtom @@ -1946,9 +1954,8 @@ def makeSampleMolecule(self): #Saturate up to expected valency for molAtom in newMolecule.atoms: - #Group atom had a explicit charge - if molAtom in molToGroup and molToGroup[molAtom].charge: - statedCharge = molToGroup[molAtom].charge[0] + if molAtom.charge: + statedCharge = molAtom.charge #otherwise assume no charge (or implicit atoms we assume hvae no charge) else: statedCharge = 0 @@ -1967,8 +1974,6 @@ def makeSampleMolecule(self): newMolecule.addBond(newBond) molAtom.updateCharge() - - newMolecule.update() #hard-coded exception for carbonMonoxide with default (but incorrect) charges/lone pairs From 5a4a38a72a5516edda8a324c6210475f21442d3d Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 11 Oct 2017 09:08:13 -0400 Subject: [PATCH 05/28] Change makeSampleMolecule to work with new charge attribute on atomtypes --- rmgpy/molecule/group.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 28991e6bbd..f13901a9dc 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -1990,9 +1990,14 @@ def makeSampleMolecule(self): else: raise UnexpectedChargeError(graph = newMolecule) #check hardcoded atomtypes - if groupAtom.atomType[0] in [atomTypes[x] for x in ['N5d', 'N5dd', 'N5t', 'N5b', 'N5s', 'Ot']] and atom.charge == 1: + positiveCharged = ['Csc','Cdc','Ctc','N3dc','N5sc','N5dc','N5ddc','N5tc','O2sp','O4sc','O4dc','O4tc', + 'S2sc','S4sc','S4dc','S4tdc','S6sc','S6dc','S6tdc'] + negativeCharged = ['Csc','Cdc','Ctc','C2sc','C2dc','C2tc','N0sc','N1sc','N1dc','N1tc','N3dc','N3tdc', + 'N5dddc','N5tdc','N5b','O0sc','O0dc','O2sn','O2dc','O2tc','S0sc','S2sc','S2dc', + 'S2tc','S4dc','S4tdc','S6sc','S6dc','S6tdc'] + if groupAtom.atomType[0] in [atomTypes[x] for x in positiveCharged] and atom.charge > 0: pass - elif groupAtom.atomType[0] in [atomTypes[x] for x in ['N1d', 'N2s']] and atom.charge == -1: + elif groupAtom.atomType[0] in [atomTypes[x] for x in negativeCharged] and atom.charge < 0: pass #declared charge in original group is not same as new charge elif atom.charge in groupAtom.charge: From 25c3de82711f6e00300acd887ffb9162c9b47d4a Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 15 Jun 2017 09:49:57 -0400 Subject: [PATCH 06/28] Added the charge attribute to atomTypes --- rmgpy/molecule/atomtype.pxd | 1 + rmgpy/molecule/atomtype.py | 19 +++++++++++++------ 2 files changed, 14 insertions(+), 6 deletions(-) diff --git a/rmgpy/molecule/atomtype.pxd b/rmgpy/molecule/atomtype.pxd index f5e3e37cb6..4df26cc7c6 100644 --- a/rmgpy/molecule/atomtype.pxd +++ b/rmgpy/molecule/atomtype.pxd @@ -47,6 +47,7 @@ cdef class AtomType: cdef public list triple cdef public list benzene cdef public list lonePairs + cdef public list charge cpdef bint isSpecificCaseOf(self, AtomType other) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index b84b266658..d6146f9c81 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -78,6 +78,7 @@ class AtomType: 'triple' ''list'' The total number of triple bonds on the atom 'benzene' ''list'' The total number of benzene bonds on the atom 'lonePairs' ''list'' The number of lone pairs on the atom + 'charge' ''list'' The partial charge of the atom =================== =================== ==================================== """ @@ -91,7 +92,8 @@ def __init__(self, label='', generic=None, specific=None, sDouble=None, triple=None, benzene=None, - lonePairs=None,): + lonePairs=None, + charge=None): self.label = label self.generic = generic or [] self.specific = specific or [] @@ -111,6 +113,7 @@ def __init__(self, label='', generic=None, specific=None, self.triple = triple or [] self.benzene = benzene or [] self.lonePairs = lonePairs or [] + self.charge = charge or [] def __repr__(self): return '' % self.label @@ -138,7 +141,8 @@ def __reduce__(self): 'sDouble': self.sDouble, 'triple': self.triple, 'benzene': self.benzene, - 'lonePairs': self.lonePairs + 'lonePairs': self.lonePairs, + 'charge': self.charge } return (AtomType, (), d) @@ -165,6 +169,7 @@ def __setstate__(self, d): self.triple = d['triple'] self.benzene = d['benzene'] self.lonePairs = d['lonePairs'] + self.charge = d['charge'] def setActions(self, incrementBond, decrementBond, formBond, breakBond, incrementRadical, decrementRadical, incrementLonePair, decrementLonePair): self.incrementBond = incrementBond @@ -202,7 +207,8 @@ def getFeatures(self): self.sDouble, self.triple, self.benzene, - self.lonePairs,] + self.lonePairs, + self.charge] return features ################################################################################ @@ -470,7 +476,7 @@ def getFeatures(atom, bonds): # allDouble is for all double bonds, to anything allDouble = rDouble + oDouble + sDouble - features = [single, allDouble, rDouble, oDouble, sDouble, triple, benzene, atom.lonePairs] + features = [single, allDouble, rDouble, oDouble, sDouble, triple, benzene, atom.lonePairs, atom.charge] return features @@ -507,8 +513,9 @@ def getAtomType(atom, bonds): triple = molFeatureList[5] benzene = molFeatureList[6] lonePairs = molFeatureList[7] + charge = molFeatureList[8] raise AtomTypeError( - 'Unable to determine atom type for atom {0}, which has {1:d} single bonds, {2:d} double bonds to C, {3:d} double bonds to O, {4:d} double bonds to S, {5:d} triple bonds, {6:d} benzene bonds, and {7:d} lone pairs.'.format( - atom, single, rDouble, oDouble, sDouble, triple, benzene, lonePairs)) + 'Unable to determine atom type for atom {0}, which has {1:d} single bonds, {2:d} double bonds to C, {3:d} double bonds to O, {4:d} double bonds to S, {5:d} triple bonds, {6:d} benzene bonds, {7:d} lone pairs, and {8:d} charge.'.format( + atom, single, rDouble, oDouble, sDouble, triple, benzene, lonePairs, charge)) From 8dd7a31c45d775b64c1b831ded2b339e2c4e032f Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 21 Apr 2017 13:14:54 -0400 Subject: [PATCH 07/28] Implementation of new charged C/N/O/S atomtypes --- rmgpy/molecule/atomtype.py | 438 ++++++++++++++++++++++++++----------- 1 file changed, 308 insertions(+), 130 deletions(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index d6146f9c81..c4135bfeb5 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -220,6 +220,14 @@ def getFeatures(self): For making sample atoms, we use the first atomtype under specific, therefore the first one in the list should always be an element. + +The atomTypes naming convention is: + +For example: +- N3d is nitrogen with valence=3 (i.e., 3 electronce are able to form bonds or remain as radicals) with one double bond +- S2tc is a charged sulful with valence=2 with a triple bonds +- Oa is atomic oxygen, i.e., a closed shell atom +Some charged atom types were merged together, and are marked as '*Composite atomType' """ atomTypes = {} @@ -228,141 +236,273 @@ def getFeatures(self): 'R!H', 'Val4','Val5','Val6','Val7', 'He', - 'C','Cs','Cd','Cdd','Ct','CO','Cb','Cbf','CS', - 'N','N1sc','N1s','N1d','N2s','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b', - 'O','Os','Od','Oa','Ot', + 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', + 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5t','N5tc','N5b','N5bd', + 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', 'Ne', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', - 'S','Ss','Sd','Sa','St', + 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', 'Cl','Ar'] ) atomTypes['R!H'] = AtomType(label='R!H', generic=['R'], specific=[ 'He', 'Val4','Val5','Val6','Val7', - 'C', 'Cs','Cd','Cdd','Ct','CO','Cb','Cbf','CS', - 'N','N1sc','N1s','N1d','N2s','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b', - 'O','Os','Od','Oa','Ot', + 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', + 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5t','N5tc','N5b','N5bd', + 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', 'Ne', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', - 'S','Ss','Sd','Sa','St', + 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', 'Cl','Ar']) atomTypes['Val4'] = AtomType(label='Val4', generic=['R','R!H'], specific=[ - 'C','Cs','Cd','Cdd','Ct','CO','Cb','Cbf','CS', + 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf']) atomTypes['Val5'] = AtomType(label='Val5', generic=['R','R!H'], specific=[ - 'N','N1sc','N1s','N1d','N2s','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b']) + 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5t','N5tc','N5b','N5bd']) atomTypes['Val6'] = AtomType(label='Val6', generic=['R','R!H'], specific=[ - 'O','Os','Od','Oa','Ot', - 'S','Ss','Sd','Sa', 'St']) + 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', + 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc']) atomTypes['Val7'] = AtomType(label='Val7', generic=['R','R!H'], specific=[ 'Cl']) atomTypes['H' ] = AtomType('H', generic=['R'], specific=[]) -atomTypes['He' ] = AtomType('He', generic=['R','R!H'], specific=[]) - -atomTypes['C' ] = AtomType('C', generic=['R','R!H','Val4'], specific=['Cs','Cd','Cdd','Ct','CO','Cb','Cbf','CS'], - single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[],) -atomTypes['Cs' ] = AtomType('Cs', generic=['R','R!H','C','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0],) -atomTypes['Cd' ] = AtomType('Cd', generic=['R','R!H','C','Val4'], specific=[], - single=[], allDouble=[1], rDouble=[1], oDouble=[0], sDouble=[0], triple=[0], benzene=[0]) -atomTypes['Cdd' ] = AtomType('Cdd', generic=['R','R!H','C','Val4'], specific=[], - single=[0], allDouble=[2], rDouble=[0,1,2], oDouble=[0,1,2], sDouble=[0,1,2], triple=[0], benzene=[0]) -atomTypes['Ct' ] = AtomType('Ct', generic=['R','R!H','C','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0]) -atomTypes['CO' ] = AtomType('CO', generic=['R','R!H','C','Val4'], specific=[], - single=[], allDouble=[1], rDouble=[0], oDouble=[1], sDouble=[0], triple=[0], benzene=[0]) +atomTypes['He' ] = AtomType('He', generic=['R','R!H'], specific=[]) + +atomTypes['C' ] = AtomType('C', generic=['R','R!H','Val4'], specific=['Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc'], + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) +atomTypes['Ca' ] = AtomType('Ca', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 4) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) +# examples for Ca: atomic carbon (closed shell) +atomTypes['Cs' ] = AtomType('Cs', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 4-8) + single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for Cs: C, CC, +atomTypes['Csc' ] = AtomType('Csc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 3-6) + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[+1]) +# examples for Csc: C1=CCC([O-])[CH+]1, O[O+]=C[C+]C([O-])[O-] +atomTypes['Cd' ] = AtomType('Cd', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6-8) + single=[0,1,2], allDouble=[1], rDouble=[1], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for Cd: C=C, C=N +atomTypes['Cdc' ] = AtomType('Cdc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6) + single=[0,1], allDouble=[1], rDouble=[0,1], oDouble=[0,1], sDouble=[0,1], triple=[0], benzene=[0], lonePairs=[0], charge=[+1]) +# examples for Cdc: [CH+]=C=[CH-], [CH+]=N[O-] (one of the res structures of Fulminic acid) +atomTypes['CO' ] = AtomType('CO', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6-8) + single=[0,1,2], allDouble=[1], rDouble=[0], oDouble=[1], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for CO: C=O +atomTypes['CS' ] = AtomType('CS', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6-8) + single=[0,1,2], allDouble=[1], rDouble=[0], oDouble=[0], sDouble=[1], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for CS: C=S +atomTypes['Cdd' ] = AtomType('Cdd', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 8) + single=[0], allDouble=[2], rDouble=[0,1,2], oDouble=[0,1,2], sDouble=[0,1,2], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for Cdd: O=C=O, C=C=C +atomTypes['Ct' ] = AtomType('Ct', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 7-8) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[0], charge=[0]) +# examples for Ct: C#C, C#N atomTypes['Cb' ] = AtomType('Cb', generic=['R','R!H','C','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[0], triple=[0], benzene=[1,2]) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[1,2], lonePairs=[], charge=[]) +# examples for Cb: benzene (C6H6) atomTypes['Cbf' ] = AtomType('Cbf', generic=['R','R!H','C','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[3]) -atomTypes['CS' ] = AtomType('CS', generic=['R','R!H','C','Val4'], specific=[], - single=[], allDouble=[1], rDouble=[0], oDouble=[0], sDouble=[1], triple=[0], benzene=[0]) - -atomTypes['N' ] = AtomType('N', generic=['R','R!H','Val5'], specific=['N1sc','N1s','N1d','N2s','N3s','N3d','N3t','N3b','N5s','N5d','N5dd','N5t','N5b'], - single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[]) -atomTypes['N1sc'] = AtomType('N1sc', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[3]) - #examples for N1sc: [NH+]#[N+][N-2] with adjList 1 N u0 p0 c+1 {2,S} {3,T}; 2 H u0 p0 c0 {1,S}; 3 N u0 p0 c+1 {1,T} {4,S}; 4 N u0 p3 c-2 {3,S} -atomTypes['N1s' ] = AtomType('N1s', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2]) - #examples for N1s: closed shell N-N, closed shell NH -atomTypes['N1d' ] = AtomType('N1d', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2]) - #examples for N1d: [N-]=[N+]=N terminal nitrogen on azide (two lone pairs), [N-]=[NH+] -atomTypes['N2s' ] = AtomType('N2s', generic=['R','R!H','N','Val5'], specific=[], - single=[1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2]) - #examples for N2s: [NH-][S+]=C, [NH-][N+]#C -atomTypes['N3s' ] = AtomType('N3s', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1,2,3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1]) - #examples for N3s: NH3, NH2, NH, N, C[NH]... -atomTypes['N3d' ] = AtomType('N3d', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1]) - #examples for N3d: N=O, N=N, C=N, [O]N=O, [N]=O, [N]=C -atomTypes['N3t' ] = AtomType('N3t', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[1]) - #examples for N3t: N2, N#C, N#[C], N#CC + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[3], lonePairs=[], charge=[]) +# examples for Cbf: Naphthalene +atomTypes['C2s' ] = AtomType('C2s', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 4-6) + single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) +# examples for C2s: singlet[CH2] +atomTypes['C2sc'] = AtomType('C2sc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 5-8) + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[-1]) +# examples for C2sc: [CH2-][N+]#N +atomTypes['C2d' ] = AtomType('C2d', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) +# examples for C2d: singlet[C]=C +atomTypes['C2dc'] = AtomType('C2dc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 7-8) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[-1]) +# examples for C2dc: C=[C-][N+]#N, [CH-]=[N+]=O, [CH+]=C=[CH-] +atomTypes['C2tc'] = AtomType('C2tc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 8) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[1], charge=[-1]) +# examples for C2tc: [C-]#[O+] + +atomTypes['N' ] = AtomType('N', generic=['R','R!H','Val5'], specific=['N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5t','N5tc','N5b','N5bd'], + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) +atomTypes['N0sc'] = AtomType('N0sc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 7-8) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[3], charge=[-2]) +# examples for N0sc: [NH+]#[N+][N-2] with adjList 1 N u0 p0 c+1 {2,S} {3,T}; 2 H u0 p0 c0 {1,S}; 3 N u0 p0 c+1 {1,T} {4,S}; 4 N u0 p3 c-2 {3,S} +atomTypes['N1s' ] = AtomType('N1s', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 5-6) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) +# examples for N1s: closed shell N-N, closed shell NH +atomTypes['N1sc'] = AtomType('N1sc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 6-8) + single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[-1]) +# examples for N1sc: [NH-][S+]=C, [NH-][N+]#C +atomTypes['N1dc'] = AtomType('N1dc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 8) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[-1]) +# examples for N1dc: [N-]=[N+]=N terminal nitrogen on azide (two lone pairs), [N-]=[NH+], [N-]=[SH+] +atomTypes['N3s' ] = AtomType('N3s', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 5-8) + single=[0,1,2,3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) +# examples for N3s: NH3, NH2, NH, N, C[NH]... +atomTypes['N3sc'] = AtomType('N3sc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 4-6) + single=[0,1,2], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1], charge=[+1]) +# examples for N3sc: !! N3sc should eventually be deleted, see #1206 +atomTypes['N3d' ] = AtomType('N3d', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 7-8) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) +# examples for N3d: N=O, N=N, C=N, [O]N=O, [N]=O, [N]=C +atomTypes['N3t' ] = AtomType('N3t', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 8) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[1], charge=[0]) +# examples for N3t: N2, N#C, N#[C], N#CC atomTypes['N3b' ] = AtomType('N3b', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1]) - #examples for N3b: Oxazole, Pyradine, Pyrazine, 1,3,5-Triazine, Benzimidazole, Purine -atomTypes['N5s' ] = AtomType('N5s', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0]) - #examples for N5s: [NH4+], [NH2+][O-] {N has u1 p0}, [NH3+][O-] -atomTypes['N5d' ] = AtomType('N5d', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0]) - #examples for N5d: O[N+](=O)(O-) nitrate group, [N+](=O)(O)[O-], O=[N+][O-], [N+](=O)(O[N+](=O)[O-])[O-] -atomTypes['N5dd'] = AtomType('N5dd', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0]) - #examples for N5dd: N=[N+]=[N-] center nitrogen on azide, [N-]=[N+]=O -atomTypes['N5t' ] = AtomType('N5t', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[0]) - #examples for N5t: C[N+]#[C-] isocyano group, N#[N+][O-], [NH+]#[C-] (note that C- has p1 here), [N+]#[C-] (note that C- has p1 here), [O-][N+]#C, C[N+]#[C-] (note that C- has p1 here) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1], charge=[0]) +# examples for N3b: Oxazole, Pyradine, Pyrazine, 1,3,5-Triazine, Benzimidazole, Purine +atomTypes['N5sc'] = AtomType('N5sc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 4-8) + single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[+1,+2]) +# examples for N5sc: !! N5sc should eventually be deleted, see #1206 [NH4+], [NH3+][O-] {N has u1 p0} +atomTypes['N5dc'] = AtomType('N5dc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 6-8) + single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[+1]) +# examples for N5dc: O[N+](=O)(O-) nitrate group, [N+](=O)(O)[O-], O=[N+][O-], [N+](=O)(O[N+](=O)[O-])[O-], C=[N+]=[SH-], [NH2+]=[SH-] +atomTypes['N5ddc'] = AtomType('N5ddc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 8) + single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[+1]) +# examples for N5ddc: N=[N+]=[N-] center nitrogen on azide, [N-]=[N+]=O, C=[N+]=[SH-] +atomTypes['N5dddc'] = AtomType('N5dddc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 6) + single=[0], allDouble=[3], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[-1]) +# examples for N5dddc: C=[N-](=C)=[NH2+] +atomTypes['N5t' ] = AtomType('N5t', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 8-10) + single=[0,1,2], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[0], charge=[0]) +# examples for N5t: C#[NH2] +atomTypes['N5tc'] = AtomType('N5tc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 7-8) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[0], charge=[+1]) +# examples for N5tc: C[N+]#[C-] isocyano group, N#[N+][O-], [NH+]#[C-] (note that C- has p1 here), [N+]#[C-] (note that C- has p1 here), [O-][N+]#C (one of the res structures of Fulminic acid), C[N+]#[C-] (note that C- has p1 here) atomTypes['N5b' ] = AtomType('N5b', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[0]) - #examples for N5b: Pyrrole, Indole, Benzimidazole, Purine (or any of these examples where the H is abstracted from N and leaves a radical?) - -atomTypes['O' ] = AtomType('O', generic=['R','R!H','Val6'], specific=['Os','Od','Oa','Ot']) -atomTypes['Os' ] = AtomType('Os', generic=['R','R!H','O','Val6'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) -atomTypes['Od' ] = AtomType('Od', generic=['R','R!H','O','Val6'], specific=[], - single=[], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[]) -atomTypes['Oa' ] = AtomType('Oa', generic=['R','R!H','O','Val6'], specific=[], - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) -atomTypes['Ot' ] = AtomType('Ot', generic=['R','R!H','O','Val6'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0]) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[0], charge=[0,+1]) +# examples for N5b: Pyrrole, Indole, Benzimidazole, Purine; Note that this is the only N atomType with valence 5 which isn't necessarily charged. +atomTypes['N5bd'] = AtomType('N5bd', generic=['R','R!H','N','Val5'], specific=[], + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[2], lonePairs=[0], charge=[0]) +# examples for N5bd: AdjList """1 N u0 p0 c0 {2,B} {6,B} {7,D} 2 C u0 p0 {1,B} {3,B} {8,S} 3 C u0 p0 {2,B} {4,B} {9,S} 4 C u0 p0 {3,B} {5,B} {10,S} 5 C u0 p0 {4,B} {6,B} {11,S} 6 N u0 p1 {1,B} {5,B} 7 O u0 p2 c0 {1,D} 8 H u0 p0 {2,S} 9 H u0 p0 {3,S} 10 H u0 p0 {4,S} 11 H u0 p0 {5,S}""" + +atomTypes['O' ] = AtomType('O', generic=['R','R!H','Val6'], specific=['Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b'], + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) +atomTypes['Oa' ] = AtomType('Oa', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 6) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) +# examples for Oa: atomic oxygen (closed shell) +atomTypes['O0sc'] = AtomType('O0sc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 8) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[-1]) +# examples for O0sc: Nitric acid O[N+](=O)([O-]) +atomTypes['O2s' ] = AtomType('O2s', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 8) + single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) +# examples for O2s: H2O, OH, CH3OH +atomTypes['O2sc'] = AtomType('O2sc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 6) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[+1]) +# examples for O2sc: C=[S-][O+] +atomTypes['O2d' ] = AtomType('O2d', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 8) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) +# examples for O2d: CO2, CH2O +atomTypes['O4sc'] = AtomType('O4sc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 5-8) + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[+1]) +# examples for O4sc: [O-][OH+]C +atomTypes['O4dc'] = AtomType('O4dc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 7-8) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[+1]) +# examples for O4dc: the positively charged O in ozone [O-][O+]=O +atomTypes['O4tc'] = AtomType('O4tc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 8) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[1], charge=[+1]) +# examples for O4tc: [C-]#[O+] +atomTypes['O4b' ] = AtomType('O4b', generic=['R','R!H','O','Val6'], specific=[], + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1], charge=[0]) +# examples for S4b: Furane, Benzofurane, Benzo[c]thiophene, Oxazole... atomTypes['Ne' ] = AtomType('Ne', generic=['R','R!H'], specific=[]) -atomTypes['Si' ] = AtomType('Si', generic=['R','R!H','Val4'], specific=['Sis','Sid','Sidd','Sit','SiO','Sib','Sibf']) +atomTypes['Si' ] = AtomType('Si', generic=['R','R!H','Val4'], specific=['Sis','Sid','Sidd','Sit','SiO','Sib','Sibf'], + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) atomTypes['Sis' ] = AtomType('Sis', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[], charge=[]) atomTypes['SiO' ] = AtomType('SiO', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[1], rDouble=[], oDouble=[1], sDouble=[], triple=[0], benzene=[0]) + single=[], allDouble=[1], rDouble=[], oDouble=[1], sDouble=[], triple=[0], benzene=[0], lonePairs=[], charge=[]) atomTypes['Sid' ] = AtomType('Sid', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[1], rDouble=[], oDouble=[0], sDouble=[], triple=[0], benzene=[0]) + single=[], allDouble=[1], rDouble=[], oDouble=[0], sDouble=[], triple=[0], benzene=[0], lonePairs=[], charge=[]) atomTypes['Sidd'] = AtomType('Sidd', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[2], rDouble=[0,1,2], oDouble=[0,1,2], sDouble=[0,1,2], triple=[0], benzene=[0]) + single=[], allDouble=[2], rDouble=[0,1,2], oDouble=[0,1,2], sDouble=[0,1,2], triple=[0], benzene=[0], lonePairs=[], charge=[]) atomTypes['Sit' ] = AtomType('Sit', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0]) + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[], charge=[]) atomTypes['Sib' ] = AtomType('Sib', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[2]) + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[2], lonePairs=[], charge=[]) atomTypes['Sibf'] = AtomType('Sibf', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[3]) - -atomTypes['S' ] = AtomType('S', generic=['R','R!H','Val6'], specific=['Ss','Sd','Sa','St']) -atomTypes['Ss' ] = AtomType('Ss', generic=['R','R!H','S','Val6'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) -atomTypes['Sd' ] = AtomType('Sd', generic=['R','R!H','S','Val6'], specific=[], - single=[], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) -atomTypes['Sa' ] = AtomType('Sa', generic=['R','R!H','S','Val6'], specific=[], - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0]) -atomTypes['St' ] = AtomType('St', generic=['R','R!H','S','Val6'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0]) - + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[3], lonePairs=[], charge=[]) + +atomTypes['S' ] = AtomType('S', generic=['R','R!H','Val6'], specific=['Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc'], + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) +atomTypes['Sa' ] = AtomType('Sa', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 6) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) +# examples for Sa: atomic sulfur (closed shell) +atomTypes['S0sc'] = AtomType('S0sc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 7-8) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[-1]) +# examples for S0sc: [S-][S+]=S +atomTypes['S2s' ] = AtomType('S2s', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 6-8) + single=[0,1,2], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) +# examples for S2s: [S], [SH], S {H2S}, [S][S], SS {H2S2}, SSC, CSSC, SO {HSOH}... +atomTypes['S2sc'] = AtomType('S2sc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 7-10) + single=[0,1,2,3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2], charge=[-1,+1]) +# examples for S2sc: [S-][S+], N#[N+][S-](O)O +atomTypes['S2d' ] = AtomType('S2d', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 8) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) +# examples for S2d: S=S, C=S, S=O, S=N, S=C=S, S=C=O, S=C=S... +atomTypes['S2dc'] = AtomType('S2dc', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1], allDouble=[1,2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[-1]) +# *Composite atomType; examples for S2dc: [SH-]=[N+] +atomTypes['S2tc'] = AtomType('S2tc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 10) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[2], charge=[-1]) +# examples for S2tc: [S-]#[NH+] +atomTypes['S4s' ] = AtomType('S4s', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 6-10) + single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) +# examples for S4s: H4S, SH3CH3... +atomTypes['S4sc'] = AtomType('S4sc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 5-8) + single=[0,1,2,3,4,5], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1], charge=[-1,+1]) +# examples for S4sc: CS[S+]([O-])C, O[SH..-][N+]#N +atomTypes['S4d' ] = AtomType('S4d', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 8-10) + single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) +# examples for S4d: O=S(O)O {Sulfurous acid} +atomTypes['S4dd'] = AtomType('S4dd', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 10) + single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) +# examples for S4dd: O=S=O +atomTypes['S4dc'] = AtomType('S4dc', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2,3,4,5], allDouble=[1,2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[-1,+1]) +# *Composite atomType; examples for S4dc: [CH2-][S+]=C {where the [CH2-] has a lone pair}, [O+][S-](=O)=O, [O-][S+]=C, [NH-][S+]=C {where the [NH-] has two lone pairs}, [O-][S+]=O +atomTypes['S4b' ] = AtomType('S4b', generic=['R','R!H','S','Val6'], specific=[], + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1], charge=[0]) +# examples for S4b: Thiophene, Benzothiophene, Benzo[c]thiophene, Thiazole, Benzothiazole... +atomTypes['S4t' ] = AtomType('S4t', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 10) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[1], charge=[0]) +# examples for S4t: C#S, C#SO, C#[S] +atomTypes['S4tdc'] = AtomType('S4tdc',generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2], allDouble=[0,1,2], rDouble=[], oDouble=[], sDouble=[], triple=[1,2], benzene=[0], lonePairs=[1], charge=[-1,+1]) +# *Composite atomType; examples for S4tdc: [C-]#[S+] +atomTypes['S6s' ] = AtomType('S6s', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 6-12) + single=[0,1,2,3,4,5,6], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for S6s: H6S, F6S +atomTypes['S6sc'] = AtomType('S6sc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 7-14) + single=[0,1,2,3,4,5,6,7], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[-1,+1]) +# examples for S6sc: O[SH3+][O-], [O-][S+3]([O-])[O-] +atomTypes['S6d' ] = AtomType('S6d', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 8-12) + single=[0,1,2,3,4], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for S6d: [SH4]=O, SF4=O, [SH4]=C, C[SH3]=C... +atomTypes['S6dd'] = AtomType('S6dd', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 10-12) + single=[0,1,2], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for S6dd: S(=O)(=O)(O)O {H2SO4, Sulfuric acid}, Perfluorooctanesulfonic acid, Pyrosulfuric acid, Thiosulfuric acid {middle S}, OS(=O)(=O)OOS(=O)(=O)O +atomTypes['S6ddd'] = AtomType('S6ddd', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 12) + single=[0], allDouble=[3], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) +# examples for S6ddd: O=S(=O)(=O) +atomTypes['S6dc'] = AtomType('S6dc', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2,3,4,5], allDouble=[1,2,3], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[-1,+1]) +# *Composite atomType; examples for S6dc: [CH-]=[SH3+], [CH-]=[SH2+]O, [CH-][SH2+], O=[S+](=O)[O-], [OH+]=[S-](=O)=O +atomTypes['S6t' ] = AtomType('S6t', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 9-12) + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[0], charge=[0]) +# examples for S6t: H3S#N +atomTypes['S6td'] = AtomType('S6td', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 11-12) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[0], charge=[0]) +# examples for S6td: HS(=O)#N +atomTypes['S6tt'] = AtomType('S6tt', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 12) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[2], benzene=[0], lonePairs=[0], charge=[0]) +# examples for S6tt: N#S#N +atomTypes['S6tdc'] = AtomType('S6tdc',generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2,3,4], allDouble=[0,1,2], rDouble=[], oDouble=[], sDouble=[], triple=[1,2], benzene=[0], lonePairs=[0], charge=[-1,+1]) +# *Composite atomType; examples for S6tdc: [SH2+]#[C-], [N-]=[S+]#N atomTypes['Cl' ] = AtomType('Cl', generic=['R','R!H','Val7'], specific=[]) @@ -380,38 +520,55 @@ def getFeatures(self): atomTypes['He' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=['He'], decrementRadical=['He'], incrementLonePair=[], decrementLonePair=[]) -atomTypes['C' ].setActions(incrementBond=['C'], decrementBond=['C'], formBond=['C'], breakBond=['C'], incrementRadical=['C'], decrementRadical=['C'], incrementLonePair=['C'], decrementLonePair=['C']) -atomTypes['Cs' ].setActions(incrementBond=['Cd','CO','CS'], decrementBond=[], formBond=['Cs'], breakBond=['Cs'], incrementRadical=['Cs'], decrementRadical=['Cs'], incrementLonePair=['Cs'], decrementLonePair=['Cs']) -atomTypes['Cd' ].setActions(incrementBond=['Cdd','Ct'], decrementBond=['Cs'], formBond=['Cd'], breakBond=['Cd'], incrementRadical=['Cd'], decrementRadical=['Cd'], incrementLonePair=['Cd'], decrementLonePair=['Cd']) +atomTypes['C' ].setActions(incrementBond=['C'], decrementBond=['C'], formBond=['C'], breakBond=['C'], incrementRadical=['C'], decrementRadical=['C'], incrementLonePair=['C'], decrementLonePair=['C']) +atomTypes['Ca' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['C2s']) +atomTypes['Cs' ].setActions(incrementBond=['Cd','CO','CS'], decrementBond=[], formBond=['Cs','Csc'], breakBond=['Cs'], incrementRadical=['Cs'], decrementRadical=['Cs'], incrementLonePair=['C2s'], decrementLonePair=['C2s']) +atomTypes['Csc' ].setActions(incrementBond=['Cdc'], decrementBond=[], formBond=['Csc'], breakBond=['Csc','Cs'], incrementRadical=['Csc'], decrementRadical=['Csc'], incrementLonePair=['C2sc'],decrementLonePair=['C2sc']) +atomTypes['Cd' ].setActions(incrementBond=['Cdd','Ct','C2tc'],decrementBond=['Cs'], formBond=['Cd','Cdc'], breakBond=['Cd'], incrementRadical=['Cd'], decrementRadical=['Cd'], incrementLonePair=['C2d'], decrementLonePair=[]) +atomTypes['Cdc' ].setActions(incrementBond=[], decrementBond=['Csc'], formBond=['Cdc'], breakBond=['Cdc','Cd','CO','CS'],incrementRadical=['Cdc'],decrementRadical=['Cdc'],incrementLonePair=['C2dc'],decrementLonePair=[]) +atomTypes['CO' ].setActions(incrementBond=['Cdd','C2tc'], decrementBond=['Cs'], formBond=['CO','Cdc'], breakBond=['CO'], incrementRadical=['CO'], decrementRadical=['CO'], incrementLonePair=['C2d'], decrementLonePair=[]) +atomTypes['CS' ].setActions(incrementBond=['Cdd','C2tc'], decrementBond=['Cs'], formBond=['CS','Cdc'], breakBond=['CS'], incrementRadical=['CS'], decrementRadical=['CS'], incrementLonePair=['C2d'], decrementLonePair=[]) atomTypes['Cdd' ].setActions(incrementBond=[], decrementBond=['Cd','CO','CS'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) -atomTypes['Ct' ].setActions(incrementBond=[], decrementBond=['Cd','CO','CS'], formBond=['Ct'], breakBond=['Ct'], incrementRadical=['Ct'], decrementRadical=['Ct'], incrementLonePair=['Ct'], decrementLonePair=['Ct']) -atomTypes['CO' ].setActions(incrementBond=['Cdd'], decrementBond=['Cs'], formBond=['CO'], breakBond=['CO'], incrementRadical=['CO'], decrementRadical=['CO'], incrementLonePair=['CO'], decrementLonePair=['CO']) -atomTypes['CS' ].setActions(incrementBond=['Cdd'], decrementBond=['Cs'], formBond=['CS'], breakBond=['CS'], incrementRadical=['CS'], decrementRadical=['CS'], incrementLonePair=['CS'], decrementLonePair=['CS']) -atomTypes['Cb' ].setActions(incrementBond=['Cb'], decrementBond=['Cb'], formBond=['Cb'], breakBond=['Cb'], incrementRadical=['Cb'], decrementRadical=['Cb'], incrementLonePair=[], decrementLonePair=[]) -atomTypes['Cbf' ].setActions(incrementBond=['Cbf'], decrementBond=['Cb'], formBond=[], breakBond=['Cb'], incrementRadical=['Cbf'], decrementRadical=['Cbf'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Ct' ].setActions(incrementBond=[], decrementBond=['Cd','CO','CS'], formBond=['Ct'], breakBond=['Ct'], incrementRadical=['Ct'], decrementRadical=['Ct'], incrementLonePair=['C2tc'],decrementLonePair=[]) +atomTypes['Cb' ].setActions(incrementBond=['Cbf'], decrementBond=[], formBond=['Cb'], breakBond=['Cb'], incrementRadical=['Cb'], decrementRadical=['Cb'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Cbf' ].setActions(incrementBond=[], decrementBond=['Cb'], formBond=[], breakBond=['Cb'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['C2s' ].setActions(incrementBond=['C2d'], decrementBond=[], formBond=['C2s'], breakBond=['C2s'], incrementRadical=['C2s'], decrementRadical=['C2s'], incrementLonePair=['Ca'], decrementLonePair=['Cs']) +atomTypes['C2sc'].setActions(incrementBond=['C2dc'], decrementBond=[], formBond=['C2sc'], breakBond=['C2sc'], incrementRadical=['C2sc'], decrementRadical=['C2sc'], incrementLonePair=[], decrementLonePair=['Cs']) +atomTypes['C2d' ].setActions(incrementBond=['C2tc'], decrementBond=['C2s'], formBond=['C2dc'], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['Cd','CO','CS']) +atomTypes['C2dc'].setActions(incrementBond=[], decrementBond=['C2sc'], formBond=[], breakBond=['C2d'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['Cdc']) +atomTypes['C2tc'].setActions(incrementBond=[], decrementBond=['C2d'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['Ct']) atomTypes['N' ].setActions(incrementBond=['N'], decrementBond=['N'], formBond=['N'], breakBond=['N'], incrementRadical=['N'], decrementRadical=['N'], incrementLonePair=['N'], decrementLonePair=['N']) -atomTypes['N1sc'].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=['N1s'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['N1s','N2s']) -atomTypes['N1s' ].setActions(incrementBond=['N1d'], decrementBond=[], formBond=['N1s'], breakBond=['N1s'], incrementRadical=['N1s'], decrementRadical=['N1s'], incrementLonePair=['N1sc'],decrementLonePair=['N3s']) -atomTypes['N1d' ].setActions(incrementBond=[], decrementBond=['N1s'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['N3d']) -atomTypes['N2s' ].setActions(incrementBond=[], decrementBond=[], formBond=['N2s'], breakBond=['N2s'], incrementRadical=['N2s'], decrementRadical=['N2s'], incrementLonePair=[], decrementLonePair=['N3s']) -atomTypes['N3s' ].setActions(incrementBond=['N3d'], decrementBond=[], formBond=['N3s'], breakBond=['N3s'], incrementRadical=['N3s'], decrementRadical=['N3s'], incrementLonePair=['N1s','N2s'],decrementLonePair=['N5s']) -atomTypes['N3d' ].setActions(incrementBond=['N3t'], decrementBond=['N3s'], formBond=['N3d'], breakBond=['N3d'], incrementRadical=['N3d'], decrementRadical=['N3d'], incrementLonePair=['N1d'], decrementLonePair=['N5d']) +atomTypes['N0sc'].setActions(incrementBond=[], decrementBond=[], formBond=['N0sc'], breakBond=['N0sc'], incrementRadical=['N0sc'], decrementRadical=['N0sc'], incrementLonePair=[], decrementLonePair=['N1s','N1sc']) +atomTypes['N1s' ].setActions(incrementBond=['N1dc'], decrementBond=[], formBond=['N1s'], breakBond=['N1s'], incrementRadical=['N1s'], decrementRadical=['N1s'], incrementLonePair=['N0sc'],decrementLonePair=['N3s','N3sc']) +atomTypes['N1sc'].setActions(incrementBond=[], decrementBond=[], formBond=['N1sc'], breakBond=['N1sc'], incrementRadical=['N1sc'], decrementRadical=['N1sc'], incrementLonePair=[], decrementLonePair=['N3s','N3sc']) +atomTypes['N1dc'].setActions(incrementBond=['N1dc'], decrementBond=['N1s','N1dc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['N3d']) +atomTypes['N3s' ].setActions(incrementBond=['N3d'], decrementBond=[], formBond=['N3s'], breakBond=['N3s'], incrementRadical=['N3s'], decrementRadical=['N3s'], incrementLonePair=['N1s','N1sc'],decrementLonePair=['N5sc']) +atomTypes['N3sc'].setActions(incrementBond=['N3d'], decrementBond=[], formBond=['N3sc'], breakBond=['N3sc'], incrementRadical=['N3sc'], decrementRadical=['N3sc'], incrementLonePair=['N1s','N1sc'],decrementLonePair=['N5sc']) +atomTypes['N3d' ].setActions(incrementBond=['N3t'], decrementBond=['N3s','N3sc'], formBond=['N3d'], breakBond=['N3d'], incrementRadical=['N3d'], decrementRadical=['N3d'], incrementLonePair=['N1dc'],decrementLonePair=['N5dc']) atomTypes['N3t' ].setActions(incrementBond=[], decrementBond=['N3d'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['N5t']) atomTypes['N3b' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) -atomTypes['N5s' ].setActions(incrementBond=['N5d'], decrementBond=[], formBond=['N5s'], breakBond=['N5s'], incrementRadical=['N5s'], decrementRadical=['N5s'], incrementLonePair=['N3s'], decrementLonePair=[]) -atomTypes['N5d' ].setActions(incrementBond=['N5dd','N5t'], decrementBond=['N5s'], formBond=['N5d'], breakBond=['N5d'], incrementRadical=['N5d'], decrementRadical=['N5d'], incrementLonePair=['N3d'], decrementLonePair=[]) -atomTypes['N5dd'].setActions(incrementBond=[], decrementBond=['N5d'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) -atomTypes['N5t' ].setActions(incrementBond=[], decrementBond=['N5d'], formBond=['N5t'], breakBond=['N5t'], incrementRadical=['N5t'], decrementRadical=['N5t'], incrementLonePair=['N3t'], decrementLonePair=[]) -atomTypes['N5b' ].setActions(incrementBond=[], decrementBond=[], formBond=['N5b'], breakBond=['N5b'], incrementRadical=['N5b'], decrementRadical=['N5b'], incrementLonePair=[], decrementLonePair=[]) - -atomTypes['O' ].setActions(incrementBond=['O'], decrementBond=['O'], formBond=['O'], breakBond=['O'], incrementRadical=['O'], decrementRadical=['O'], incrementLonePair=['O'], decrementLonePair=['O']) -atomTypes['Os' ].setActions(incrementBond=['Od'], decrementBond=[], formBond=['Os'], breakBond=['Os'], incrementRadical=['Os'], decrementRadical=['Os'], incrementLonePair=['Os'], decrementLonePair=['Os']) -atomTypes['Od' ].setActions(incrementBond=[], decrementBond=['Os'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=['Od'], decrementLonePair=['Od']) -atomTypes['Oa' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) -atomTypes['Ot' ].setActions(incrementBond=[], decrementBond=['Od'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=['Ot'], decrementLonePair=['Ot']) - -atomTypes['Ne' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=['Ne'], decrementRadical=['Ne'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['N5sc'].setActions(incrementBond=['N5dc'], decrementBond=[], formBond=['N5sc'], breakBond=['N5sc'], incrementRadical=['N5sc'], decrementRadical=['N5sc'], incrementLonePair=['N3s','N3sc'],decrementLonePair=[]) +atomTypes['N5dc'].setActions(incrementBond=['N5ddc','N5tc','N5t'],decrementBond=['N5sc'], formBond=['N5dc'], breakBond=['N5dc'], incrementRadical=['N5dc'], decrementRadical=['N5dc'], incrementLonePair=['N3d'], decrementLonePair=[]) +atomTypes['N5ddc'].setActions(incrementBond=['N5dddc'], decrementBond=['N5dc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['N5dddc'].setActions(incrementBond=[], decrementBond=['N5ddc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['N5t' ].setActions(incrementBond=[], decrementBond=['N5dc'], formBond=['N5t'], breakBond=['N5t'], incrementRadical=['N5t'], decrementRadical=['N5t'], incrementLonePair=['N3t'], decrementLonePair=[]) +atomTypes['N5tc'].setActions(incrementBond=[], decrementBond=['N5dc'], formBond=['N5tc'], breakBond=['N5tc'], incrementRadical=['N5tc'], decrementRadical=['N5tc'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['N5b' ].setActions(incrementBond=['N5bd'], decrementBond=[], formBond=['N5b'], breakBond=['N5b'], incrementRadical=['N5b'], decrementRadical=['N5b'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['N5bd'].setActions(incrementBond=[], decrementBond=['N5b'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) + +atomTypes['O' ].setActions(incrementBond=['O'], decrementBond=['O'], formBond=['O'], breakBond=['O'], incrementRadical=['O'], decrementRadical=['O'], incrementLonePair=['O'], decrementLonePair=['O']) +atomTypes['Oa' ].setActions(incrementBond=[], decrementBond=[], formBond=['O0sc'], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['O2s','O2sc']) +atomTypes['O0sc'].setActions(incrementBond=[], decrementBond=[], formBond=['O0sc'], breakBond=['Oa','O0sc'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['O2s','O2sc']) +atomTypes['O2s' ].setActions(incrementBond=['O2d'], decrementBond=[], formBond=['O2s','O2sc'],breakBond=['O2s'], incrementRadical=['O2s'], decrementRadical=['O2s'], incrementLonePair=['Oa','O0sc'],decrementLonePair=['O4sc']) +atomTypes['O2sc'].setActions(incrementBond=['O2d'], decrementBond=[], formBond=[], breakBond=['O2s'], incrementRadical=['O2sc'], decrementRadical=['O2sc'], incrementLonePair=[], decrementLonePair=['O4sc']) +atomTypes['O2d' ].setActions(incrementBond=[], decrementBond=['O2s','O2sc'], formBond=[], breakBond=[], incrementRadical=['O2d'], decrementRadical=['O2d'], incrementLonePair=[], decrementLonePair=['O4dc','O4tc']) +atomTypes['O4sc'].setActions(incrementBond=['O4dc'], decrementBond=[], formBond=['O4sc'], breakBond=['O4sc'], incrementRadical=['O4sc'], decrementRadical=['O4sc'], incrementLonePair=['O2s','O2sc'],decrementLonePair=[]) +atomTypes['O4dc'].setActions(incrementBond=['O4tc'], decrementBond=['O4sc'], formBond=['O4dc'], breakBond=['O4dc'], incrementRadical=['O4dc'], decrementRadical=['O4dc'], incrementLonePair=['O2d'], decrementLonePair=[]) +atomTypes['O4tc'].setActions(incrementBond=[], decrementBond=['O4dc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=['O2d'], decrementLonePair=[]) +atomTypes['O4b' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) + +atomTypes['Ne' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=['Ne'], decrementRadical=['Ne'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Si' ].setActions(incrementBond=['Si'], decrementBond=['Si'], formBond=['Si'], breakBond=['Si'], incrementRadical=['Si'], decrementRadical=['Si'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Sis' ].setActions(incrementBond=['Sid','SiO'], decrementBond=[], formBond=['Sis'], breakBond=['Sis'], incrementRadical=['Sis'], decrementRadical=['Sis'], incrementLonePair=[], decrementLonePair=[]) @@ -423,10 +580,31 @@ def getFeatures(self): atomTypes['Sibf'].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['S' ].setActions(incrementBond=['S'], decrementBond=['S'], formBond=['S'], breakBond=['S'], incrementRadical=['S'], decrementRadical=['S'], incrementLonePair=['S'], decrementLonePair=['S']) -atomTypes['Ss' ].setActions(incrementBond=['Sd'], decrementBond=[], formBond=['Ss'], breakBond=['Ss'], incrementRadical=['Ss'], decrementRadical=['Ss'], incrementLonePair=['Ss'], decrementLonePair=['Ss']) -atomTypes['Sd' ].setActions(incrementBond=[], decrementBond=['Ss'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=['Sd'], decrementLonePair=['Sd']) -atomTypes['Sa' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) -atomTypes['St' ].setActions(incrementBond=[], decrementBond=['Sd'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=['St'], decrementLonePair=['St']) +atomTypes['S0sc'].setActions(incrementBond=['S0sc'], decrementBond=['S0sc'], formBond=['S0sc'], breakBond=['Sa','S0sc'], incrementRadical=['S0sc'], decrementRadical=['S0sc'], incrementLonePair=[], decrementLonePair=['S2s','S2sc','S2dc','S2tc']) +atomTypes['Sa' ].setActions(incrementBond=[], decrementBond=[], formBond=['S0sc'], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['S2s']) +atomTypes['S2s' ].setActions(incrementBond=['S2d','S2dc'], decrementBond=[], formBond=['S2s','S2sc'],breakBond=['S2s'], incrementRadical=['S2s'], decrementRadical=['S2s'], incrementLonePair=['Sa','S0sc'],decrementLonePair=['S4s','S4sc']) +atomTypes['S2sc'].setActions(incrementBond=['S2dc'], decrementBond=[], formBond=['S2sc'], breakBond=['S2sc','S2s'],incrementRadical=['S2sc'], decrementRadical=['S2sc'], incrementLonePair=['S0sc'],decrementLonePair=['S4s','S4sc']) +atomTypes['S2d' ].setActions(incrementBond=['S2tc'], decrementBond=['S2s'], formBond=['S2d'], breakBond=['S2d'], incrementRadical=['S2d'], decrementRadical=['S2d'], incrementLonePair=[], decrementLonePair=['S4dc','S4d']) +atomTypes['S2dc'].setActions(incrementBond=['S2tc','S2dc'], decrementBond=['S2sc','S2s','S2dc'],formBond=['S2dc'], breakBond=['S2dc'], incrementRadical=['S2dc'], decrementRadical=['S2dc'], incrementLonePair=['S0sc'],decrementLonePair=['S4d','S4dc']) +atomTypes['S2tc'].setActions(incrementBond=[], decrementBond=['S2d','S2dc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=['S0sc'],decrementLonePair=['S4t']) +atomTypes['S4s' ].setActions(incrementBond=['S4d','S4dc'], decrementBond=[], formBond=['S4s'], breakBond=['S4s'], incrementRadical=['S4s'], decrementRadical=['S4s'], incrementLonePair=['S2s','S2sc'],decrementLonePair=['S6s']) +atomTypes['S4sc'].setActions(incrementBond=['S4d','S4dc'], decrementBond=[], formBond=['S4s','S4sc'],breakBond=['S4sc'], incrementRadical=['S4sc'], decrementRadical=['S4sc'], incrementLonePair=['S2s','S2sc'],decrementLonePair=['S6s']) +atomTypes['S4d' ].setActions(incrementBond=['S4dd','S4dc','S4t','S4tdc'],decrementBond=['S4s','S4sc'],formBond=['S4dc','S4d'],breakBond=['S4d','S4dc'],incrementRadical=['S4d'],decrementRadical=['S4d'],incrementLonePair=['S2d','S2dc'],decrementLonePair=['S6d','S6dc']) +atomTypes['S4dc'].setActions(incrementBond=['S4dd','S4dc','S4tdc'],decrementBond=['S4sc','S4dc'],formBond=['S4d','S4dc'],breakBond=['S4d','S4dc'],incrementRadical=['S4dc'],decrementRadical=['S4dc'],incrementLonePair=['S2d','S2dc'],decrementLonePair=['S6d','S6dc']) +atomTypes['S4b' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S4dd'].setActions(incrementBond=['S4dc'], decrementBond=['S4dc','S4d'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['S6dd']) +atomTypes['S4t' ].setActions(incrementBond=[], decrementBond=['S4d'], formBond=['S4t'], breakBond=['S4t'], incrementRadical=['S4t'], decrementRadical=['S4t'], incrementLonePair=['S2tc'],decrementLonePair=['S6t','S6tdc']) +atomTypes['S4tdc'].setActions(incrementBond=['S4tdc'], decrementBond=['S4d','S4tdc'], formBond=['S4tdc'], breakBond=['S4tdc'], incrementRadical=['S4tdc'],decrementRadical=['S4tdc'],incrementLonePair=['S6tdc'],decrementLonePair=['S6td','S6tdc']) +atomTypes['S6s' ].setActions(incrementBond=['S6d','S6dc'], decrementBond=[], formBond=['S6s'], breakBond=['S6s'], incrementRadical=['S6s'], decrementRadical=['S6s'], incrementLonePair=['S4s','S4sc'],decrementLonePair=[]) +atomTypes['S6sc'].setActions(incrementBond=['S6dc'], decrementBond=[], formBond=['S6sc'], breakBond=['S6sc'], incrementRadical=['S6sc'], decrementRadical=['S6sc'], incrementLonePair=['S4s','S4sc'],decrementLonePair=[]) +atomTypes['S6d' ].setActions(incrementBond=['S6dd','S6t','S6tdc'],decrementBond=['S6s'], formBond=['S6d','S6dc'],breakBond=['S6d','S6dc'],incrementRadical=['S6d'], decrementRadical=['S6d'], incrementLonePair=['S4d','S4dc'], decrementLonePair=[]) +atomTypes['S6dc'].setActions(incrementBond=['S6dd','S6ddd','S6dc','S6t','S6td','S6tdc'],decrementBond=['S6sc','S6dc'],formBond=['S6d','S6dc'],breakBond=['S6d','S6dc'],incrementRadical=['S6dc'],decrementRadical=['S6dc'],incrementLonePair=['S4d','S4dc'],decrementLonePair=[]) +atomTypes['S6dd'].setActions(incrementBond=['S6ddd','S6td'], decrementBond=['S6d','S6dc'], formBond=['S6dd','S6dc'],breakBond=['S6dd'], incrementRadical=['S6dd'], decrementRadical=['S6dd'], incrementLonePair=['S4dd'],decrementLonePair=[]) +atomTypes['S6ddd'].setActions(incrementBond=[], decrementBond=['S6dd','S6dc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S6t' ].setActions(incrementBond=['S6td'], decrementBond=['S6d','S6dc'], formBond=['S6t'], breakBond=['S6t'], incrementRadical=['S6t'], decrementRadical=['S6t'], incrementLonePair=['S4t'], decrementLonePair=[]) +atomTypes['S6td'].setActions(incrementBond=['S6tt','S6tdc'], decrementBond=['S6dc','S6t','S6dd','S6tdc'],formBond=['S6td'],breakBond=['S6td'],incrementRadical=['S6td'], decrementRadical=['S6td'], incrementLonePair=['S4tdc'],decrementLonePair=[]) +atomTypes['S6tt'].setActions(incrementBond=[], decrementBond=['S6td','S6tdc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S6tdc'].setActions(incrementBond=['S6td','S6tdc','S6tt'],decrementBond=['S6dc','S6tdc'],formBond=['S6tdc'],breakBond=['S6tdc'], incrementRadical=['S6tdc'],decrementRadical=['S6tdc'],incrementLonePair=['S4t','S4tdc'],decrementLonePair=[]) atomTypes['Cl' ].setActions(incrementBond=[], decrementBond=['Cl'], formBond=['Cl'], breakBond=['Cl'], incrementRadical=['Cl'], decrementRadical=['Cl'], incrementLonePair=[], decrementLonePair=[]) From 96811b8d31597b508af190e9d88f710696cd4eca Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 21 Apr 2017 19:43:39 -0400 Subject: [PATCH 08/28] Added new atomTypeTests --- rmgpy/molecule/atomtypeTest.py | 362 ++++++++++++++++++++++++++++++--- 1 file changed, 330 insertions(+), 32 deletions(-) diff --git a/rmgpy/molecule/atomtypeTest.py b/rmgpy/molecule/atomtypeTest.py index 85a276a525..c740d2545a 100644 --- a/rmgpy/molecule/atomtypeTest.py +++ b/rmgpy/molecule/atomtypeTest.py @@ -149,17 +149,11 @@ def setUp(self): self.mol12 = Molecule().fromAdjacencyList('''1 N u0 p1 {2,T} 2 C u1 p0 {1,T}''') - self.mol13 = Molecule().fromAdjacencyList('''1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} - 2 H u0 p0 {1,S} - 3 H u0 p0 {1,S} - 4 H u0 p0 {1,S} - 5 O u0 p3 c-1 {1,S}''') - self.mol14 = Molecule().fromAdjacencyList('''1 N u0 p2 c-1 {2,D} 2 N u0 p0 c+1 {1,D} {3,D} 3 O u0 p2 {2,D}''') - self.mol15 = Molecule().fromAdjacencyList('''1 N u0 p1 {2,T} + self.mol15 = Molecule().fromAdjacencyList('''1 N u0 p1 c0 {2,T} 2 N u0 p0 c+1 {1,T} {3,S} 3 O u0 p3 c-1 {2,S}''') @@ -182,31 +176,289 @@ def setUp(self): 10 H u0 p0 {4,S} 11 H u0 p0 {5,S}''') - self.mol19 = Molecule().fromAdjacencyList('''1 C u0 p0 c0 {2,D} {3,S} {4,S} - 2 S u0 p2 c0 {1,D} - 3 H u0 p0 c0 {1,S} - 4 H u0 p0 c0 {1,S}''') + self.mol19 = Molecule().fromSMILES('C=S') self.mol20 = Molecule().fromSMILES('[C-]#[O+]') - self.mol21 = Molecule().fromSMILES('[C-]#[S+]') + self.mol21 = Molecule().fromAdjacencyList('''1 S u0 p3 c-1 {2,S} + 2 S u0 p2 c+1 {1,S}''') + + self.mol22 = Molecule().fromAdjacencyList('''1 S u0 p3 c0''') + + self.mol23 = Molecule().fromAdjacencyList('''1 S u0 p2 c0 {2,S} {5,S} + 2 S u0 p1 c+1 {1,S} {3,S} {4,S} + 3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} + 4 O u0 p3 c-1 {2,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {3,S} + 7 H u0 p0 c0 {3,S} + 8 H u0 p0 c0 {3,S}''') + + self.mol24 = Molecule().fromAdjacencyList('''1 C u0 p0 c0 {2,D} {4,S} {5,S} + 2 S u0 p2 c-1 {1,D} {3,S} + 3 O u0 p2 c+1 {2,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S}''') + + self.mol25 = Molecule().fromAdjacencyList('''1 S u0 p1 c0 {2,S} {5,S} {7,S} {8,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 S u0 p1 c0 {2,S} {4,S} {9,D} + 4 O u0 p2 c0 {3,S} {6,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {4,S} + 7 H u0 p0 c0 {1,S} + 8 H u0 p0 c0 {1,S} + 9 O u0 p2 c0 {3,D}''') + + self.mol26 = Molecule().fromAdjacencyList('''1 O u0 p3 c-1 {2,S} + 2 S u0 p1 c+1 {1,S} {3,D} + 3 O u0 p2 c0 {2,D}''') + + #self.mol27 = Molecule().fromAdjacencyList('''1 S u0 p1 c0 {2,B} {5,B} + # 2 C u0 p0 c0 {1,B} {3,B} {6,S} + # 3 C u0 p0 c0 {2,B} {4,B} {7,S} + # 4 C u0 p0 c0 {3,B} {5,B} {8,S} + # 5 C u0 p0 c0 {1,B} {4,B} {9,S} + # 6 H u0 p0 c0 {2,S} + # 7 H u0 p0 c0 {3,S} + # 8 H u0 p0 c0 {4,S} + # 9 H u0 p0 c0 {5,S}''') + + self.mol28 = Molecule().fromAdjacencyList('''1 O u0 p2 c0 {2,D} + 2 S u0 p1 c0 {1,D} {3,D} + 3 C u0 p0 c0 {2,D} {4,S} {7,S} + 4 C u0 p0 c0 {3,S} {5,T} + 5 S u0 p1 c0 {4,T} {6,S} + 6 S u0 p0 c0 {5,S} {8,S} {9,S} {10,S} {11,S} {12,S} + 7 H u0 p0 c0 {3,S} + 8 H u0 p0 c0 {6,S} + 9 H u0 p0 c0 {6,S} + 10 H u0 p0 c0 {6,S} + 11 H u0 p0 c0 {6,S} + 12 H u0 p0 c0 {6,S}''') + + self.mol29 = Molecule().fromAdjacencyList('''1 C u0 p1 c-1 {2,T} + 2 S u0 p1 c+1 {1,T}''') + + self.mol30 = Molecule().fromAdjacencyList('''1 S u0 p0 c0 {2,D} {3,S} {4,S} {5,S} {6,S} + 2 O u0 p2 c0 {1,D} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S}''') + + self.mol31 = Molecule().fromAdjacencyList('''1 S u0 p0 c+1 {2,S} {3,D} {4,D} + 2 O u0 p3 c-1 {1,S} + 3 O u0 p2 c0 {1,D} + 4 O u0 p2 c0 {1,D}''') + + self.mol32 = Molecule().fromAdjacencyList('''1 O u0 p2 c0 {2,D} + 2 S u0 p0 c0 {1,D} {3,D} {4,S} {5,S} + 3 O u0 p2 c0 {2,D} + 4 O u0 p2 c0 {2,S} {6,S} + 5 O u0 p2 c0 {2,S} {7,S} + 6 H u0 p0 c0 {4,S} + 7 H u0 p0 c0 {5,S}''') + self.mol33 = Molecule().fromAdjacencyList('''1 O u0 p3 c-1 {2,S} + 2 S u0 p0 c+1 {1,S} {3,D} {4,D} + 3 O u0 p2 c0 {2,D} + 4 O u0 p2 c0 {2,D}''') - self.mol22 = Molecule().fromAdjacencyList('''1 N u0 p2 c-1 {2,S} {3,S} + self.mol34 = Molecule().fromAdjacencyList('''1 O u0 p2 c0 {2,D} + 2 S u0 p0 c0 {1,D} {3,D} {4,D} + 3 O u0 p2 c0 {2,D} + 4 O u0 p2 c0 {2,D}''') + + self.mol35 = Molecule().fromAdjacencyList('''1 S u0 p0 c0 {2,T} {3,S} {4,S} {5,S} + 2 N u0 p1 c0 {1,T} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S}''') + + self.mol36 = Molecule().fromAdjacencyList('''1 S u0 p0 c0 {2,T} {3,D} {4,S} + 2 N u0 p1 c0 {1,T} + 3 O u0 p2 c0 {1,D} + 4 H u0 p0 c0 {1,S}''') + + self.mol37 = Molecule().fromAdjacencyList('''1 N u0 p1 c0 {2,T} + 2 S u0 p0 c0 {1,T} {3,T} + 3 N u0 p1 c0 {2,T}''') + + self.mol38 = Molecule().fromSMILES('O=S=O') + + self.mol39 = Molecule().fromAdjacencyList('''1 N u0 p2 c-1 {2,S} {3,S} 2 H u0 p0 c0 {1,S} 3 N u0 p0 c+1 {1,S} {4,T} 4 C u0 p0 c0 {3,T} {5,S} 5 H u0 p0 c0 {4,S}''') - self.mol23 = Molecule().fromAdjacencyList('''1 N u0 p0 c+1 {2,S} {3,T} + self.mol40 = Molecule().fromAdjacencyList('''1 N u0 p0 c+1 {2,S} {3,T} 2 H u0 p0 c0 {1,S} 3 N u0 p0 c+1 {1,T} {4,S} 4 N u0 p3 c-2 {3,S}''') - self.mol24 = Molecule().fromAdjacencyList('''1 N u0 p2 c0 {2,S} + self.mol41 = Molecule().fromAdjacencyList('''1 N u0 p2 c0 {2,S} 2 H u0 p0 c0 {1,S}''') + + self.mol42 = Molecule().fromAdjacencyList('''1 N u0 p1 c0 {2,T} + 2 N u0 p0 c+1 {1,T} {3,S} + 3 S u0 p2 c-1 {2,S} {4,S} {5,S} + 4 O u1 p2 c0 {3,S} + 5 O u1 p2 c0 {3,S}''') + + self.mol43 = Molecule().fromAdjacencyList('''1 C u0 p1 c-1 {2,D} {3,S} + 2 S u1 p0 c+1 {1,D} {4,S} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S}''') + + self.mol44 = Molecule().fromAdjacencyList('''1 O u0 p3 c0''') + + self.mol45 = Molecule().fromAdjacencyList('''1 O u0 p2 c0 {2,S} {5,S} + 2 N u0 p0 c+1 {1,S} {3,S} {4,D} + 3 O u0 p3 c-1 {2,S} + 4 O u0 p2 c0 {2,D} + 5 H u0 p0 c0 {1,S}''') + + self.mol49 = Molecule().fromAdjacencyList('''1 O u0 p3 c-1 {2,S} + 2 O u0 p1 c+1 {1,S} {3,S} {4,S} + 3 H u0 p0 c0 {2,S} + 4 S u0 p2 c0 {2,S} {5,S} + 5 H u0 p0 c0 {4,S}''') + + self.mol50 = Molecule().fromAdjacencyList('''1 O u0 p3 c-1 {2,S} + 2 O u0 p1 c+1 {1,S} {3,D} + 3 C u0 p0 c0 {2,D} {4,S} {5,S} + 4 H u0 p0 c0 {3,S} + 5 H u0 p0 c0 {3,S}''') + + self.mol51 = Molecule().fromAdjacencyList('''1 O u0 p2 c0 {2,S} {7,S} + 2 S u0 p0 c+1 {1,S} {3,S} {4,S} {5,S} {6,S} + 3 H u0 p0 c0 {2,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 O u0 p3 c-1 {2,S} + 7 H u0 p0 c0 {1,S}''') + + self.mol52 = Molecule().fromAdjacencyList('''1 C u0 p0 c0 {2,D} {6,S} {8,S} + 2 C u0 p0 c0 {1,D} {3,S} {9,S} + 3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} + 4 C u0 p0 c0 {3,S} {5,S} {6,S} {12,S} + 5 O u0 p3 c-1 {4,S} + 6 C u0 p0 c+1 {1,S} {4,S} {7,S} + 7 H u0 p0 c0 {6,S} + 8 H u0 p0 c0 {1,S} + 9 H u0 p0 c0 {2,S} + 10 H u0 p0 c0 {3,S} + 11 H u0 p0 c0 {3,S} + 12 H u0 p0 c0 {4,S}''') + + self.mol53 = Molecule().fromAdjacencyList('''1 N u0 p0 c-1 {2,D} {3,D} {4,D} + 2 C u0 p0 c0 {1,D} {5,S} {6,S} + 3 C u0 p0 c0 {1,D} {7,S} {8,S} + 4 N u0 p0 c+1 {1,D} {9,S} {10,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {3,S} + 8 H u0 p0 c0 {3,S} + 9 H u0 p0 c0 {4,S} + 10 H u0 p0 c0 {4,S}''') + + self.mol54 = Molecule().fromAdjacencyList('''1 C u0 p0 c+1 {2,S} {3,D} + 2 H u0 p0 c0 {1,S} + 3 C u0 p0 c0 {1,D} {4,D} + 4 C u0 p1 c-1 {3,D} {5,S} + 5 H u0 p0 c0 {4,S}''') + + self.mol55 = Molecule().fromAdjacencyList('''1 C u0 p0 c0 {2,B} {10,B} {11,S} + 2 C u0 p0 c0 {1,B} {3,B} {12,S} + 3 C u0 p0 c0 {2,B} {4,B} {13,S} + 4 C u0 p0 c0 {3,B} {5,B} {9,B} + 5 C u0 p0 c0 {4,B} {6,B} {14,S} + 6 C u0 p0 c0 {5,B} {7,B} {15,S} + 7 C u0 p0 c0 {6,B} {8,B} {16,S} + 8 C u0 p0 c0 {7,B} {9,B} {17,S} + 9 C u0 p0 c0 {4,B} {8,B} {10,B} + 10 C u0 p0 c0 {1,B} {9,B} {18,S} + 11 H u0 p0 c0 {1,S} + 12 H u0 p0 c0 {2,S} + 13 H u0 p0 c0 {3,S} + 14 H u0 p0 c0 {5,S} + 15 H u0 p0 c0 {6,S} + 16 H u0 p0 c0 {7,S} + 17 H u0 p0 c0 {8,S} + 18 H u0 p0 c0 {10,S}''') + + self.mol56 = Molecule().fromAdjacencyList('''1 C u0 p1 c0 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S}''') + + self.mol57 = Molecule().fromAdjacencyList('''1 C u0 p1 c-1 {2,S} {3,S} {4,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + 4 N u0 p0 c+1 {1,S} {5,T} + 5 N u0 p1 c0 {4,T}''') + + self.mol58 = Molecule().fromAdjacencyList('''1 C u0 p1 c0 {2,D} + 2 C u0 p0 c0 {1,D} {3,S} {4,S} + 3 H u0 p0 c0 {2,S} + 4 H u0 p0 c0 {2,S}''') + + self.mol59 = Molecule().fromAdjacencyList('''1 C u0 p1 c-1 {2,S} {3,D} + 2 H u0 p0 c0 {1,S} + 3 N u0 p0 c+1 {1,D} {4,D} + 4 O u0 p2 c0 {3,D}''') + + self.mol60 = Molecule().fromAdjacencyList('''1 C u0 p0 c0 {2,D} {3,D} + 2 C u0 p0 c+1 {1,D} {4,S} + 3 C u0 p1 c-1 {1,D} {5,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {3,S}''') + + self.mol64 = Molecule().fromAdjacencyList('''1 N u0 p1 c0 {2,D} {4,S} + 2 N u0 p0 c+1 {1,D} {3,D} + 3 N u0 p2 c-1 {2,D} + 4 H u0 p0 c0 {1,S}''') + + self.mol65 = Molecule().fromAdjacencyList('''1 N u0 p0 c0 {2,T} {3,S} {4,S} + 2 C u0 p0 c0 {1,T} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S}''') + + self.mol69 = Molecule().fromAdjacencyList('''1 N u0 p0 c+1 {2,T} {3,S} + 2 S u0 p2 c-1 {1,T} + 3 H u0 p0 c0 {1,S}''') + + self.mol70 = Molecule().fromAdjacencyList('''1 S u0 p0 c+1 {2,D} {3,T} + 2 N u0 p2 c-1 {1,D} + 3 N u0 p1 c0 {1,T}''') + + #self.mol71 = Molecule().fromAdjacencyList('''1 O u0 p1 c0 {2,B} {5,B} + # 2 C u0 p0 c0 {1,B} {3,B} {6,S} + # 3 C u0 p0 c0 {2,B} {4,B} {7,S} + # 4 C u0 p0 c0 {3,B} {5,B} {8,S} + # 5 C u0 p0 c0 {1,B} {4,B} {9,S} + # 6 H u0 p0 c0 {2,S} + # 7 H u0 p0 c0 {3,S} + # 8 H u0 p0 c0 {4,S} + # 9 H u0 p0 c0 {5,S}''') + + #self.mol72 = Molecule().fromAdjacencyList('''1 N u0 p0 c0 {2,B} {6,B} {7,D} + # 2 C u0 p0 {1,B} {3,B} {8,S} + # 3 C u0 p0 {2,B} {4,B} {9,S} + # 4 C u0 p0 {3,B} {5,B} {10,S} + # 5 C u0 p0 {4,B} {6,B} {11,S} + # 6 N u0 p1 {1,B} {5,B} + # 7 O u0 p2 c0 {1,D} + # 8 H u0 p0 {2,S} + # 9 H u0 p0 {3,S} + # 10 H u0 p0 {4,S} + # 11 H u0 p0 {5,S}''') + def atomType(self, mol, atomID): atom = mol.atoms[atomID] type = getAtomType(atom, mol.getBonds(atom)) @@ -226,21 +478,31 @@ def testCarbonTypes(self): Test that getAtomType() returns appropriate carbon atom types. """ self.assertEqual(self.atomType(self.mol1, 0), 'Cs') + self.assertEqual(self.atomType(self.mol52, 5), 'Csc') self.assertEqual(self.atomType(self.mol1, 5), 'Cd') + self.assertEqual(self.atomType(self.mol60, 1), 'Cdc') + self.assertEqual(self.atomType(self.mol1, 2), 'CO') + self.assertEqual(self.atomType(self.mol19, 0), 'CS') self.assertEqual(self.atomType(self.mol1, 6), 'Cdd') self.assertEqual(self.atomType(self.mol1, 9), 'Ct') - self.assertEqual(self.atomType(self.mol1, 2), 'CO') self.assertEqual(self.atomType(self.mol2, 0), 'Cb') - self.assertEqual(self.atomType(self.mol19, 0), 'CS') + self.assertEqual(self.atomType(self.mol55, 3), 'Cbf') + self.assertEqual(self.atomType(self.mol56, 0), 'C2s') + self.assertEqual(self.atomType(self.mol57, 0), 'C2sc') + self.assertEqual(self.atomType(self.mol58, 0), 'C2d') + self.assertEqual(self.atomType(self.mol59, 0), 'C2dc') + self.assertEqual(self.atomType(self.mol60, 2), 'C2dc') + self.assertEqual(self.atomType(self.mol20, 0), 'C2tc') + self.assertEqual(self.atomType(self.mol29, 0), 'C2tc') def testNitrogenTypes(self): """ Test that getAtomType() returns appropriate nitrogen atom types. """ - self.assertEqual(self.atomType(self.mol23, 3), 'N1sc') - self.assertEqual(self.atomType(self.mol24, 0), 'N1s') - self.assertEqual(self.atomType(self.mol5, 3), 'N1d') - self.assertEqual(self.atomType(self.mol22, 0), 'N2s') + self.assertEqual(self.atomType(self.mol40, 3), 'N0sc') + self.assertEqual(self.atomType(self.mol41, 0), 'N1s') + self.assertEqual(self.atomType(self.mol39, 0), 'N1sc') + self.assertEqual(self.atomType(self.mol5, 3), 'N1dc') self.assertEqual(self.atomType(self.mol9, 0), 'N3s') self.assertEqual(self.atomType(self.mol10, 0), 'N3s') self.assertEqual(self.atomType(self.mol11, 0), 'N3s') @@ -248,37 +510,73 @@ def testNitrogenTypes(self): self.assertEqual(self.atomType(self.mol17, 0), 'N3d') self.assertEqual(self.atomType(self.mol12, 0), 'N3t') self.assertEqual(self.atomType(self.mol18, 5), 'N3b') - self.assertEqual(self.atomType(self.mol13, 0), 'N5s') - self.assertEqual(self.atomType(self.mol5, 2), 'N5d') - self.assertEqual(self.atomType(self.mol14, 1), 'N5dd') - self.assertEqual(self.atomType(self.mol15, 1), 'N5t') + self.assertEqual(self.atomType(self.mol5, 2), 'N5dc') + self.assertEqual(self.atomType(self.mol64, 1), 'N5ddc') + self.assertEqual(self.atomType(self.mol53, 0), 'N5dddc') + self.assertEqual(self.atomType(self.mol65, 0), 'N5t') + self.assertEqual(self.atomType(self.mol15, 1), 'N5tc') + self.assertEqual(self.atomType(self.mol39, 2), 'N5tc') self.assertEqual(self.atomType(self.mol18, 0), 'N5b') + # self.assertEqual(self.atomType(self.mol72, 0), 'N5bd') # aromatic nitrogen currently doesn't work well in RMG. See RMG-Py #982 def testOxygenTypes(self): """ Test that getAtomType() returns appropriate oxygen atom types. """ - self.assertEqual(self.atomType(self.mol1, 1), 'Os') - self.assertEqual(self.atomType(self.mol1, 3), 'Od') - self.assertEqual(self.atomType(self.mol20, 1), 'Ot') + self.assertEqual(self.atomType(self.mol44, 0), 'Oa') + self.assertEqual(self.atomType(self.mol45, 2), 'O0sc') + self.assertEqual(self.atomType(self.mol49, 0), 'O0sc') + self.assertEqual(self.atomType(self.mol1, 1), 'O2s') + self.assertEqual(self.atomType(self.mol24, 2), 'O2sc') + self.assertEqual(self.atomType(self.mol1, 3), 'O2d') + self.assertEqual(self.atomType(self.mol49, 1), 'O4sc') + self.assertEqual(self.atomType(self.mol50, 1), 'O4dc') + self.assertEqual(self.atomType(self.mol20, 1), 'O4tc') + # self.assertEqual(self.atomType(self.mol71, 0), 'O4b') # aromatic oxygen currently doesn't work well in RMG. See RMG-Py #982 def testSiliconTypes(self): """ Test that getAtomType() returns appropriate silicon atom types. """ self.assertEqual(self.atomType(self.mol4, 2), 'Sis') + self.assertEqual(self.atomType(self.mol4, 1), 'SiO') self.assertEqual(self.atomType(self.mol4, 5), 'Sid') self.assertEqual(self.atomType(self.mol4, 4), 'Sidd') self.assertEqual(self.atomType(self.mol4, 7), 'Sit') - self.assertEqual(self.atomType(self.mol4, 1), 'SiO') def testSulfurTypes(self): """ Test that getAtomType() returns appropriate sulfur atom types. """ - self.assertEqual(self.atomType(self.mol4, 8), 'Ss') - self.assertEqual(self.atomType(self.mol4, 10), 'Sd') - self.assertEqual(self.atomType(self.mol21, 1), 'St') + self.assertEqual(self.atomType(self.mol22, 0), 'Sa') + self.assertEqual(self.atomType(self.mol21, 0), 'S0sc') + self.assertEqual(self.atomType(self.mol23, 0), 'S2s') + self.assertEqual(self.atomType(self.mol21, 1), 'S2sc') + self.assertEqual(self.atomType(self.mol42, 2), 'S2sc') + self.assertEqual(self.atomType(self.mol19, 1), 'S2d') + self.assertEqual(self.atomType(self.mol24, 1), 'S2dc') + self.assertEqual(self.atomType(self.mol69, 1), 'S2tc') + self.assertEqual(self.atomType(self.mol25, 0), 'S4s') + self.assertEqual(self.atomType(self.mol23, 1), 'S4sc') + self.assertEqual(self.atomType(self.mol25, 2), 'S4d') + self.assertEqual(self.atomType(self.mol28, 1), 'S4dd') + self.assertEqual(self.atomType(self.mol38, 1), 'S4dd') + self.assertEqual(self.atomType(self.mol26, 1), 'S4dc') + # self.assertEqual(self.atomType(self.mol27, 0), 'S4b') # aromatic sulfur currently doesn't work well in RMG. See RMG-Py #982 + self.assertEqual(self.atomType(self.mol28, 4), 'S4t') + self.assertEqual(self.atomType(self.mol29, 1), 'S4tdc') + self.assertEqual(self.atomType(self.mol28, 5), 'S6s') + self.assertEqual(self.atomType(self.mol51, 1), 'S6sc') + self.assertEqual(self.atomType(self.mol30, 0), 'S6d') + self.assertEqual(self.atomType(self.mol32, 1), 'S6dd') + self.assertEqual(self.atomType(self.mol34, 1), 'S6ddd') + self.assertEqual(self.atomType(self.mol43, 1), 'S6dc') + self.assertEqual(self.atomType(self.mol31, 0), 'S6dc') + self.assertEqual(self.atomType(self.mol33, 1), 'S6dc') + self.assertEqual(self.atomType(self.mol35, 0), 'S6t') + self.assertEqual(self.atomType(self.mol36, 0), 'S6td') + self.assertEqual(self.atomType(self.mol37, 1), 'S6tt') + self.assertEqual(self.atomType(self.mol70, 0), 'S6tdc') def testOtherTypes(self): """ From 4c498700381d0a0efd3063d34a03860d06040ae5 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Fri, 15 Sep 2017 22:59:31 -0400 Subject: [PATCH 09/28] Updated atomtypes through the testing_database --- .../kinetics/families/1,2_shiftC/groups.py | 12 +- .../families/Disproportionation/groups.py | 48 +- .../R_Addition_MultipleBond/groups.py | 24 +- .../groups.py | 88 +- .../solvation/groups/abraham.py | 10 +- .../solvation/groups/nonacentered.py | 46 +- .../testing_database/thermo/groups/gauche.py | 3238 ++++++ .../testing_database/thermo/groups/group.py | 9602 ++++++++--------- .../testing_database/thermo/groups/radical.py | 603 +- 9 files changed, 8455 insertions(+), 5216 deletions(-) create mode 100644 rmgpy/test_data/testing_database/thermo/groups/gauche.py diff --git a/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py b/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py index 2837ef667c..db4c03e2ce 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py @@ -191,7 +191,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -203,8 +203,8 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -216,7 +216,7 @@ """ 1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -287,7 +287,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -299,7 +299,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Cd u0 {1,S} """, kinetics = None, diff --git a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py index b71c510021..1df2c40d61 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py @@ -167,7 +167,7 @@ group = """ 1 *1 C u2 {2,D} -2 Od u0 {1,D} +2 O2d u0 {1,D} """, kinetics = None, ) @@ -253,7 +253,7 @@ group = """ 1 *1 Ct u1 {2,T} -2 [N3t,N5t] u0 {1,T} +2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) @@ -1062,7 +1062,7 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 [Cs,N3s,Os] u0 {1,S} +2 [Cs,N3s,O2s] u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -1086,7 +1086,7 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 Os u0 {1,S} +2 O2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -1110,7 +1110,7 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -1134,8 +1134,8 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 [Cs,N3s,Os] u0 {1,S} -3 [Cs,N3s,Os] u0 {1,S} +2 [Cs,N3s,O2s] u0 {1,S} +3 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) @@ -1146,8 +1146,8 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 [Cs,N3s,Os] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) @@ -1158,8 +1158,8 @@ group = """ 1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) @@ -1191,7 +1191,7 @@ group = """ 1 *1 N3d u1 {2,D} -2 Od u0 {1,D} +2 O2d u0 {1,D} """, kinetics = None, ) @@ -1212,7 +1212,7 @@ label = "N5_rad", group = """ -1 *1 [N5d,N5dd,N5t] u1 +1 *1 [N5dc,N5dd,N5tc] u1 """, kinetics = None, ) @@ -1222,7 +1222,7 @@ label = "N5d_rad", group = """ -1 *1 N5d u1 +1 *1 N5dc u1 """, kinetics = None, ) @@ -2281,7 +2281,7 @@ 1 *2 N3s u0 {2,S} {3,S} {4,S} 2 *3 R!H u1 {1,S} 3 *4 H u0 {1,S} -4 [Cs,N3s,Os] u0 {1,S} +4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) @@ -2304,7 +2304,7 @@ label = "N5H_s_Rrad", group = """ -1 *2 [N5s,N5d] u0 {2,S} {3,S} +1 *2 [N5sc,N5dc] u0 {2,S} {3,S} 2 *3 R!H u1 {1,S} 3 *4 H u0 {1,S} """, @@ -2392,7 +2392,7 @@ group = """ 1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 [N5d,N5dd,N5t] u1 {1,D} +2 *3 [N5dc,N5dd,N5tc] u1 {1,D} 3 *4 H u0 {1,S} 4 H u0 {1,S} """, @@ -2405,7 +2405,7 @@ group = """ 1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N5d u1 {1,D} +2 *3 N5dc u1 {1,D} 3 *4 H u0 {1,S} 4 H u0 {1,S} """, @@ -2475,7 +2475,7 @@ 1 *2 C u0 {2,D} {3,S} {4,S} 2 *3 R!H u1 {1,D} 3 *4 H u0 {1,S} -4 [Cs,N3s,Os] u0 {1,S} +4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) @@ -2543,10 +2543,10 @@ entry( index = 203, - label = "N5d/H_d_Rrad", + label = "N5dc/H_d_Rrad", group = """ -1 *2 N5d u0 {2,D} {3,S} +1 *2 N5dc u0 {2,D} {3,S} 2 *3 R!H u1 {1,D} 3 *4 H u0 {1,S} """, @@ -2660,7 +2660,7 @@ 1 *2 N3s u0 {2,S} {3,S} {4,S} 2 *3 N u2 {1,S} 3 *4 H u0 {1,S} -4 [Cs,N3s,Os] u0 {1,S} +4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) @@ -2683,7 +2683,7 @@ label = "N5H_s_Rbirad", group = """ -1 *2 [N5s,N5d] u0 {2,S} {3,S} {4,S} +1 *2 [N5sc,N5dc] u0 {2,S} {3,S} {4,S} 2 *3 N u2 {1,S} 3 *4 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} @@ -2908,7 +2908,7 @@ L5: N3d/H_d_Rrad L6: N3d/H_d_Crad L6: N3d/H_d_Nrad - L5: N5d/H_d_Rrad + L5: N5dc/H_d_Rrad L2: XH_Rbirad L3: XH_s_Rbirad L4: CH_s_Rbirad diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py index 9f4cba8fad..d6ebc0a7fc 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py @@ -49,7 +49,7 @@ group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Od u0 {1,D} +2 *2 O2d u0 {1,D} 3 C u0 {1,D} """, kinetics = None, @@ -62,7 +62,7 @@ """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 C u0 {2,D} """, kinetics = None, @@ -84,7 +84,7 @@ label = "Od_R", group = """ -1 *1 Od u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 R!H u0 {1,D} """, kinetics = None, @@ -93,16 +93,16 @@ entry( index = 5, label = "Nd_R", - group = "OR{N1d_R, N3d_R}", + group = "OR{N1dc_R, N3d_R}", kinetics = None, ) entry( index = 6, - label = "N1d_R", + label = "N1dc_R", group = """ -1 *1 N1d u0 p2 {2,D} +1 *1 N1dc u0 p2 {2,D} 2 *2 R!H u0 {1,D} """, kinetics = None, @@ -142,7 +142,7 @@ label = "N5t_R", group = """ -1 *1 N5t u0 {2,T} +1 *1 N5tc u0 {2,T} 2 *2 R!H u0 {1,T} """, kinetics = None, @@ -153,8 +153,8 @@ label = "Sd_R", group = """ -1 *1 Sd u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 S2d u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) @@ -388,8 +388,8 @@ label = "SsJ", group = """ -1 *3 Ss u1 {2,S} -2 R u0 {1,S} +1 *3 S2s u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -440,7 +440,7 @@ L2: Ct_R L2: Od_R L2: Nd_R - L3: N1d_R + L3: N1dc_R L3: N3d_R L2: Nt_R L3: N3t_R diff --git a/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py b/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py index 37516c5caf..241d3fccd9 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -40,7 +40,7 @@ label = "S-RR", group = """ -1 *1 Ss u0 {2,S} +1 *1 S2s u0 {2,S} 2 *2 R!H u0 {1,S} """, kinetics = None, @@ -53,7 +53,7 @@ """ 1 *3 R!H u1 {2,[S,D]} 2 *2 R!H u0 {1,[S,D]} {3,S} -3 *1 Ss u0 {2,S} +3 *1 S2s u0 {2,S} """, kinetics = None, ) @@ -65,7 +65,7 @@ """ 1 *3 R!H u1 {2,S} 2 *2 R!H u0 {1,S} {3,S} -3 *1 Ss u0 {2,S} +3 *1 S2s u0 {2,S} """, kinetics = None, ) @@ -77,7 +77,7 @@ """ 1 *3 R!H u1 {2,D} 2 *2 R!H u0 {1,D} {3,S} -3 *1 Ss u0 {2,S} +3 *1 S2s u0 {2,S} """, kinetics = None, ) @@ -90,7 +90,7 @@ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *2 R!H u0 {2,[S,D]} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -103,7 +103,7 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -116,7 +116,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -129,7 +129,7 @@ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} 3 *2 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -142,7 +142,7 @@ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} 3 *2 R!H u0 {2,D} {4,S} -4 *1 Ss u0 {3,S} +4 *1 S2s u0 {3,S} """, kinetics = None, ) @@ -156,7 +156,7 @@ 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *2 R!H u0 {3,[S,D]} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -170,7 +170,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -184,7 +184,7 @@ 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -198,7 +198,7 @@ 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -212,7 +212,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -226,7 +226,7 @@ 2 *4 R!H u0 {1,S} {3,D} 3 *5 R!H u0 {2,D} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -240,7 +240,7 @@ 2 *4 R!H u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -254,7 +254,7 @@ 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -268,7 +268,7 @@ 2 *4 R!H u0 {1,D} {3,D} 3 *5 R!H u0 {2,D} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *1 Ss u0 {4,S} +5 *1 S2s u0 {4,S} """, kinetics = None, ) @@ -283,7 +283,7 @@ 3 *5 R!H u0 {2,[S,D]} {4,[S,D]} 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *2 R!H u0 {4,[S,D]} {6,S} -6 *1 Ss u0 {5,S} +6 *1 S2s u0 {5,S} """, kinetics = None, ) @@ -299,7 +299,7 @@ 4 *6 R!H u0 {3,[S,D]} {5,[S,D]} 5 *7 R!H u0 {4,[S,D]} {6,[S,D]} 6 *2 R!H u0 {5,[S,D]} {7,S} -7 *1 Ss u0 {6,S} +7 *1 S2s u0 {6,S} """, kinetics = None, ) @@ -342,7 +342,7 @@ label = "SsJ", group = """ -1 *3 Ss u1 +1 *3 S2s u1 """, kinetics = None, ) @@ -352,7 +352,7 @@ label = "S-HC", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 C u0 {1,S} """, @@ -364,7 +364,7 @@ label = "S-CC", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 C u0 {1,S} 3 *2 C u0 {1,S} """, @@ -376,7 +376,7 @@ label = "S-CsC", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 *2 C u0 {1,S} """, @@ -388,7 +388,7 @@ label = "S-CtC", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 *2 C u0 {1,S} """, @@ -400,7 +400,7 @@ label = "S-CbC", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} 3 *2 C u0 {1,S} """, @@ -412,7 +412,7 @@ label = "S-CdC", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} 3 *2 C u0 {1,S} 4 C u0 {2,D} @@ -425,7 +425,7 @@ label = "S-CSs", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 S u0 {1,S} 3 C u0 {1,S} """, @@ -437,8 +437,8 @@ label = "S-CsSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} 3 Cs u0 {1,S} """, kinetics = None, @@ -449,8 +449,8 @@ label = "S-CtSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} 3 Ct u0 {1,S} """, kinetics = None, @@ -461,8 +461,8 @@ label = "S-CbSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} 3 Cb u0 {1,S} """, kinetics = None, @@ -473,8 +473,8 @@ label = "S-CdSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} 3 Cd u0 {1,S} {4,D} 4 C u0 {3,D} """, @@ -486,7 +486,7 @@ label = "S-SC", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 S u0 {1,S} 3 *2 C u0 {1,S} """, @@ -498,8 +498,8 @@ label = "S-SsC", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 *2 C u0 {1,S} """, kinetics = None, @@ -510,9 +510,9 @@ label = "S-HSs", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 Ss u0 {1,S} +3 *2 S2s u0 {1,S} """, kinetics = None, ) @@ -522,9 +522,9 @@ label = "S-SsSs", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Ss u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) diff --git a/rmgpy/test_data/testing_database/solvation/groups/abraham.py b/rmgpy/test_data/testing_database/solvation/groups/abraham.py index faefa1ba76..bedc261b88 100644 --- a/rmgpy/test_data/testing_database/solvation/groups/abraham.py +++ b/rmgpy/test_data/testing_database/solvation/groups/abraham.py @@ -62,7 +62,7 @@ label = "O", group = """ -1 * [Os,Od,Ot] u0 +1 * [O2s,O2d,O2tc] u0 """, solute = None, shortDesc = u"""""", @@ -77,7 +77,7 @@ label = "Oss", group = """ -1 * Os u0 +1 * O2s u0 """, solute = None, shortDesc = u"""""", @@ -92,7 +92,7 @@ label = "OssH", group = """ -1 * Os u0 {2,S} +1 * O2s u0 {2,S} 2 H u0 {1,S} """, solute = SoluteData( @@ -146,8 +146,8 @@ """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 R u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, solute = SoluteData( S = 0.0, diff --git a/rmgpy/test_data/testing_database/solvation/groups/nonacentered.py b/rmgpy/test_data/testing_database/solvation/groups/nonacentered.py index 046f34f8a5..893fa6c360 100644 --- a/rmgpy/test_data/testing_database/solvation/groups/nonacentered.py +++ b/rmgpy/test_data/testing_database/solvation/groups/nonacentered.py @@ -42,9 +42,9 @@ group = """ 1 * CO u0 {2,S} {3,S} {4,D} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 [Cs,Cd,Cdd,Ct,Cb,Cbf,CO,H] u0 {1,S} -4 Od u0 {1,D} +4 O2d u0 {1,D} 5 R!H u0 {2,S} """, solute = SoluteData( @@ -69,12 +69,12 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 R u0 {1,S} 3 R u0 {1,S} -4 Os u0 {1,S} {6,S} +4 O2s u0 {1,S} {6,S} 5 Cs u0 {1,S} {7,S} {8,S} {9,S} 6 H u0 {4,S} 7 R u0 {5,S} 8 R u0 {5,S} -9 Os u0 {5,S} {10,S} +9 O2s u0 {5,S} {10,S} 10 H u0 {9,S} """, solute = SoluteData( @@ -98,7 +98,7 @@ """ 1 * Cb u0 {2,S} 2 Cs u0 {1,S} {3,S} -3 Os u0 {2,S} {4,S} +3 O2s u0 {2,S} {4,S} 4 H u0 {3,S} """, solute = SoluteData( @@ -120,9 +120,9 @@ label = "OssH", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} -3 [Cs,Cd,Ct,CO,Os,H] u0 {1,S} +3 [Cs,Cd,Ct,CO,O2s,H] u0 {1,S} """, solute = SoluteData( S = 0, @@ -143,7 +143,7 @@ label = "phenol", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 [Cb,Cbf] u0 {1,S} """, @@ -210,14 +210,14 @@ entry( index = 31, - label = "Cd(Od)NH2", + label = "Cd(O2d)NH2", group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 H u0 {1,S} 4 CO u0 {1,S} {5,D} -5 Od u0 {4,D} +5 O2d u0 {4,D} """, solute = SoluteData( S = 0.0, @@ -235,14 +235,14 @@ entry( index = 32, - label = "Cd(Od)NHR", + label = "Cd(O2d)NHR", group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 R!H u0 {1,S} 4 CO u0 {1,S} {5,D} -5 Od u0 {4,D} +5 O2d u0 {4,D} """, solute = SoluteData( S = 0.0, @@ -260,14 +260,14 @@ entry( index = 33, - label = "Cd(Od)NH-arom", + label = "Cd(O2d)NH-arom", group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cb,N3b] u0 {1,S} 4 CO u0 {1,S} {5,D} -5 Od u0 {4,D} +5 O2d u0 {4,D} """, solute = SoluteData( S = 0.0, @@ -285,13 +285,13 @@ entry( index = 34, - label = "N3sHCd(Od)N3sH", + label = "N3sHCd(O2d)N3sH", group = """ 1 * N3s u0 {2,S} {3,S} 2 H u0 {1,S} 3 CO u0 {1,S} {4,D} {5,S} -4 Od u0 {3,D} +4 O2d u0 {3,D} 5 N3s u0 {3,S} {6,S} 6 H u0 {5,S} """, @@ -311,13 +311,13 @@ entry( index = 35, - label = "N3sCd(Od)N3sH", + label = "N3sCd(O2d)N3sH", group = """ 1 * N3s u0 {2,S} {3,S} {7,S} 2 R!H u0 {1,S} 3 CO u0 {1,S} {4,D} {5,S} -4 Od u0 {3,D} +4 O2d u0 {3,D} 5 N3s u0 {3,S} {6,S} 6 H u0 {5,S} 7 R!H u0 {1,S} @@ -377,11 +377,11 @@ L2: OxRing L2: N3sH2-benz - L2: N3sHCd(Od)N3sH - L2: Cd(Od)NH2 - L2: Cd(Od)NHR - L3: Cd(Od)NH-arom - L2: N3sCd(Od)N3sH + L2: N3sHCd(O2d)N3sH + L2: Cd(O2d)NH2 + L2: Cd(O2d)NHR + L3: Cd(O2d)NH-arom + L2: N3sCd(O2d)N3sH L2: CdsNdNsNs """ ) diff --git a/rmgpy/test_data/testing_database/thermo/groups/gauche.py b/rmgpy/test_data/testing_database/thermo/groups/gauche.py new file mode 100644 index 0000000000..f8d4bcbab1 --- /dev/null +++ b/rmgpy/test_data/testing_database/thermo/groups/gauche.py @@ -0,0 +1,3238 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Gauche Interaction Corrections" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 0, + label = "CsOsCdSs", + group = +""" +1 * [Cs,O2s,Cd,S2s] u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1, + label = "Cs(RRRR)", + group = +""" +1 * Cs u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "Cs(CsRRR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "Cs(Cs(CsRR)RRR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "Cs(Cs(CsCsR)RRR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "Cs(Cs(CsCsCs)RRR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "Cs(CsCsRR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "Cs(Cs(CsRR)CsRR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "Cs(Cs(CsRR)Cs(CsRR)RR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "Cs(Cs(CsCsR)CsRR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "Cs(Cs(CsCsR)Cs(CsRR)RR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "Cs(Cs(CsCsR)Cs(CsCsR)RR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "Cs(Cs(CsCsCs)CsRR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "Cs(Cs(CsCsCs)Cs(CsRR)RR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)RR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)RR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "Cs(CsCsCsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "Cs(Cs(CsRR)CsCsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "Cs(Cs(CsRR)Cs(CsRR)CsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "Cs(Cs(CsCsR)CsCsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "Cs(Cs(CsCsR)Cs(CsRR)CsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "Cs(Cs(CsCsR)Cs(CsCsR)CsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "Cs(Cs(CsCsCs)CsCsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "Cs(Cs(CsCsCs)Cs(CsRR)CsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)CsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 32, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)CsR)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 Cs u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "Cs(CsCsCsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "Cs(Cs(CsRR)CsCsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "Cs(Cs(CsRR)Cs(CsRR)CsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 39, + label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 41, + label = "Cs(Cs(CsCsR)CsCsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "Cs(Cs(CsCsR)Cs(CsRR)CsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "Cs(Cs(CsCsR)Cs(CsCsR)CsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 49, + label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (5.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 50, + label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 Cs u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (6.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 51, + label = "Cs(Cs(CsCsCs)CsCsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 52, + label = "Cs(Cs(CsCsCs)Cs(CsRR)CsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 53, + label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 54, + label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 55, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)CsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 56, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 57, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (5.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 58, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (5.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 59, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (6.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 60, + label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 Cs u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (7.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 61, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 62, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (5.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 63, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (6.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 64, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (6.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 65, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (7.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 66, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Cs u0 {5,S} +16 Cs u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 67, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs)", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 Cs u0 {4,S} +15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (7.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 68, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 Cs u0 {4,S} +15 Cs u0 {5,S} +16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 69, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 Cs u0 {4,S} +15 Cs u0 {5,S} +16 Cs u0 {5,S} +17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (8.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 70, + label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs))", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 Cs u0 {1,S} {15,S} {16,S} {17,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 Cs u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 Cs u0 {4,S} +15 Cs u0 {5,S} +16 Cs u0 {5,S} +17 Cs u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (9.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 71, + label = "O2s(RR)", + group = +""" +1 * O2s u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 72, + label = "O2s(CsR)", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 73, + label = "O2s(Cs(CsRR)R)", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 Cs u0 {2,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 74, + label = "O2s(Cs(CsCsR)R)", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 75, + label = "O2s(Cs(CsCsCs)R)", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 76, + label = "O2s(CsCs)", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 77, + label = "O2s(Cs(CsRR)Cs)", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 78, + label = "O2s(Cs(CsRR)Cs(CsRR))", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 Cs u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 79, + label = "O2s(Cs(CsCsR)Cs)", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 80, + label = "O2s(Cs(CsCsR)Cs(CsRR))", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 Cs u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 81, + label = "O2s(Cs(CsCsR)Cs(CsCsR))", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 82, + label = "O2s(Cs(CsCsCs)Cs)", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 83, + label = "O2s(Cs(CsCsCs)Cs(CsRR))", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 84, + label = "O2s(Cs(CsCsCs)Cs(CsCsR))", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 85, + label = "O2s(Cs(CsCsCs)Cs(CsCsCs))", + group = +""" +1 * O2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 86, + label = "Cd(CsCs)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 87, + label = "Cd(Cs(CsRR)Cs)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 88, + label = "Cd(Cs(CsRR)Cs(CsRR))", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 Cs u0 {4,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 89, + label = "Cd(Cs(CsCsR)Cs)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 90, + label = "Cd(Cs(CsCsR)Cs(CsRR))", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 Cs u0 {4,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 91, + label = "Cd(Cs(CsCsR)Cs(CsCsR))", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 Cs u0 {4,S} +9 Cs u0 {4,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 92, + label = "Cd(Cs(CsCsCs)Cs)", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 93, + label = "Cd(Cs(CsCsCs)Cs(CsRR))", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {4,S} +9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 94, + label = "Cd(Cs(CsCsCs)Cs(CsCsR))", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {4,S} +9 Cs u0 {4,S} +10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 95, + label = "Cd(Cs(CsCsCs)Cs(CsCsCs))", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {1,S} {8,S} {9,S} {10,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {4,S} +9 Cs u0 {4,S} +10 Cs u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 96, + label = "S2s(RR)", + group = +""" +1 * S2s u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 97, + label = "S2s(CsR)", + group = +""" +1 * S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} +3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 98, + label = "S2s(CsH)", + group = +""" +1 * S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 99, + label = "S2s(Cs(CsHH)H)", + group = +""" +1 * S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 Cs u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.33,0.62,0.67,0.59,0.38,0.21,-0.01],'cal/(mol*K)'), + H298 = (-0.97,'kcal/mol'), + S298 = (-1.01,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 100, + label = "S2s(CsCs)", + group = +""" +1 * S2s u0 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +tree( +""" +L1: CsOsCdSs + L2: Cs(RRRR) + L3: Cs(CsRRR) + L4: Cs(Cs(CsRR)RRR) + L4: Cs(Cs(CsCsR)RRR) + L4: Cs(Cs(CsCsCs)RRR) + L3: Cs(CsCsRR) + L4: Cs(Cs(CsRR)CsRR) + L4: Cs(Cs(CsRR)Cs(CsRR)RR) + L4: Cs(Cs(CsCsR)CsRR) + L4: Cs(Cs(CsCsR)Cs(CsRR)RR) + L4: Cs(Cs(CsCsR)Cs(CsCsR)RR) + L4: Cs(Cs(CsCsCs)CsRR) + L4: Cs(Cs(CsCsCs)Cs(CsRR)RR) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)RR) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) + L3: Cs(CsCsCsR) + L4: Cs(Cs(CsRR)CsCsR) + L4: Cs(Cs(CsRR)Cs(CsRR)CsR) + L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) + L4: Cs(Cs(CsCsR)CsCsR) + L4: Cs(Cs(CsCsR)Cs(CsRR)CsR) + L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) + L4: Cs(Cs(CsCsR)Cs(CsCsR)CsR) + L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) + L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) + L4: Cs(Cs(CsCsCs)CsCsR) + L4: Cs(Cs(CsCsCs)Cs(CsRR)CsR) + L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)CsR) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) + L3: Cs(CsCsCsCs) + L4: Cs(Cs(CsRR)CsCsCs) + L4: Cs(Cs(CsRR)Cs(CsRR)CsCs) + L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) + L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) + L4: Cs(Cs(CsCsR)CsCsCs) + L4: Cs(Cs(CsCsR)Cs(CsRR)CsCs) + L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) + L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) + L4: Cs(Cs(CsCsR)Cs(CsCsR)CsCs) + L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) + L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) + L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) + L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) + L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) + L4: Cs(Cs(CsCsCs)CsCsCs) + L4: Cs(Cs(CsCsCs)Cs(CsRR)CsCs) + L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) + L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) + L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) + L2: O2s(RR) + L3: O2s(CsR) + L4: O2s(Cs(CsRR)R) + L4: O2s(Cs(CsCsR)R) + L4: O2s(Cs(CsCsCs)R) + L3: O2s(CsCs) + L4: O2s(Cs(CsRR)Cs) + L4: O2s(Cs(CsRR)Cs(CsRR)) + L4: O2s(Cs(CsCsR)Cs) + L4: O2s(Cs(CsCsR)Cs(CsRR)) + L4: O2s(Cs(CsCsR)Cs(CsCsR)) + L4: O2s(Cs(CsCsCs)Cs) + L4: O2s(Cs(CsCsCs)Cs(CsRR)) + L4: O2s(Cs(CsCsCs)Cs(CsCsR)) + L4: O2s(Cs(CsCsCs)Cs(CsCsCs)) + L2: Cd(CsCs) + L3: Cd(Cs(CsRR)Cs) + L3: Cd(Cs(CsRR)Cs(CsRR)) + L3: Cd(Cs(CsCsR)Cs) + L3: Cd(Cs(CsCsR)Cs(CsRR)) + L3: Cd(Cs(CsCsR)Cs(CsCsR)) + L3: Cd(Cs(CsCsCs)Cs) + L3: Cd(Cs(CsCsCs)Cs(CsRR)) + L3: Cd(Cs(CsCsCs)Cs(CsCsR)) + L3: Cd(Cs(CsCsCs)Cs(CsCsCs)) + L2: S2s(RR) + L3: S2s(CsR) + L4: S2s(CsH) + L5: S2s(Cs(CsHH)H) + L3: S2s(CsCs) +""" +) + diff --git a/rmgpy/test_data/testing_database/thermo/groups/group.py b/rmgpy/test_data/testing_database/thermo/groups/group.py index eebf0fb3fe..9dcccd9742 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/group.py +++ b/rmgpy/test_data/testing_database/thermo/groups/group.py @@ -173,11 +173,11 @@ entry( index = 8, - label = "Cb-Os", + label = "Cb-O2s", group = """ 1 * Cb u0 {2,S} -2 Os u0 {1,S} +2 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -194,11 +194,11 @@ entry( index = 1197, - label = "Cb-Ss", + label = "Cb-S2s", group = """ 1 * Cb u0 {2,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -268,12 +268,12 @@ entry( index = 12, - label = "Cb-(Cds-Od)", + label = "Cb-(Cds-O2d)", group = """ 1 * Cb u0 {2,S} 2 CO u0 {1,S} {3,D} -3 Od u0 {2,D} +3 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -346,13 +346,13 @@ entry( index = 16, - label = "Cb-(Cds-Cdd-Od)", + label = "Cb-(Cds-Cdd-O2d)", group = """ 1 * Cb u0 {2,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {4,D} -4 Od u0 {3,D} +4 O2d u0 {3,D} """, thermo = u'Cb-(Cds-Cds)', shortDesc = u"""""", @@ -364,13 +364,13 @@ entry( index = -1, - label = "Cb-(Cds-Cdd-Sd)", + label = "Cb-(Cds-Cdd-S2d)", group = """ 1 * Cb u0 {2,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -490,7 +490,7 @@ """ 1 * Cb u0 {2,S} 2 CS u0 {1,S} {3,D} -3 Sd u0 {2,D} +3 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -588,7 +588,7 @@ """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Os u0 {1,S} +3 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -610,7 +610,7 @@ """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} -3 Os u0 {1,S} +3 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -632,7 +632,7 @@ """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Ss u0 {1,S} +3 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -771,13 +771,13 @@ entry( index = 26, - label = "Ct-Ct(Cds-Od)", + label = "Ct-Ct(Cds-O2d)", group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} 3 CO u0 {1,S} {4,D} -4 Od u0 {3,D} +4 O2d u0 {3,D} """, thermo = u'Ct-CtCs', shortDesc = u"""""", @@ -848,14 +848,14 @@ entry( index = 30, - label = "Ct-Ct(Cds-Cdd-Od)", + label = "Ct-Ct(Cds-Cdd-O2d)", group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} 3 Cd u0 {1,S} {4,D} 4 Cdd u0 {3,D} {5,D} -5 Od u0 {4,D} +5 O2d u0 {4,D} """, thermo = u'Ct-Ct(Cds-Cds)', shortDesc = u"""""", @@ -867,14 +867,14 @@ entry( index = -1, - label = "Ct-Ct(Cds-Cdd-Sd)", + label = "Ct-Ct(Cds-Cdd-S2d)", group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} 3 Cd u0 {1,S} {4,D} 4 Cdd u0 {3,D} {5,D} -5 Sd u0 {4,D} +5 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -978,7 +978,7 @@ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1036,8 +1036,8 @@ group = """ 1 * Cdd u0 {2,D} {3,D} -2 Od u0 {1,D} -3 Od u0 {1,D} +2 O2d u0 {1,D} +3 O2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1058,8 +1058,8 @@ group = """ 1 * Cdd u0 {2,D} {3,D} -2 Od u0 {1,D} -3 Sd u0 {1,D} +2 O2d u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1080,8 +1080,8 @@ group = """ 1 * Cdd u0 {2,D} {3,D} -2 Sd u0 {1,D} -3 Sd u0 {1,D} +2 S2d u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1103,7 +1103,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} """, thermo = u'Cdd-CdsOd', shortDesc = u"""""", @@ -1120,7 +1120,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1142,9 +1142,9 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} """, - thermo = u'Cdd-(Cdd-Cd)Od', + thermo = u'Cdd-(Cdd-Cd)O2d', shortDesc = u"""""", longDesc = u""" @@ -1154,13 +1154,13 @@ entry( index = 40, - label = "Cdd-(Cdd-Od)Od", + label = "Cdd-(Cdd-O2d)O2d", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Od u0 {1,D} -4 Od u0 {2,D} +3 O2d u0 {1,D} +4 O2d u0 {2,D} """, thermo = u'Cdd-CdsOd', shortDesc = u"""""", @@ -1172,12 +1172,12 @@ entry( index = 39, - label = "Cdd-(Cdd-Cd)Od", + label = "Cdd-(Cdd-Cd)O2d", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 C u0 {2,D} """, thermo = u'Cdd-CdsOd', @@ -1195,7 +1195,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1217,7 +1217,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -1234,7 +1234,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -1246,13 +1246,13 @@ entry( index = -1, - label = "Cdd-(Cdd-Sd)Sd", + label = "Cdd-(Cdd-S2d)S2d", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Sd u0 {1,D} -4 Sd u0 {2,D} +3 S2d u0 {1,D} +4 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -1264,12 +1264,12 @@ entry( index = -1, - label = "Cdd-(Cdd-Cd)Sd", + label = "Cdd-(Cdd-Cd)S2d", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 C u0 {2,D} """, thermo = None, @@ -1316,14 +1316,14 @@ entry( index = 43, - label = "Cdd-(Cdd-Od)(Cdd-Od)", + label = "Cdd-(Cdd-O2d)(Cdd-O2d)", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cdd u0 {1,D} {5,D} -4 Od u0 {2,D} -5 Od u0 {3,D} +4 O2d u0 {2,D} +5 O2d u0 {3,D} """, thermo = u'Cdd-CdsCds', shortDesc = u"""O=C=C*=C=O, currently not defined. Assigned same value as Ca""", @@ -1335,14 +1335,14 @@ entry( index = -1, - label = "Cdd-(Cdd-Sd)(Cdd-Sd)", + label = "Cdd-(Cdd-S2d)(Cdd-S2d)", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cdd u0 {1,D} {5,D} -4 Sd u0 {2,D} -5 Sd u0 {3,D} +4 S2d u0 {2,D} +5 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -1354,16 +1354,16 @@ entry( index = 44, - label = "Cdd-(Cdd-Od)(Cdd-Cd)", + label = "Cdd-(Cdd-O2d)(Cdd-Cd)", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cdd u0 {1,D} {5,D} -4 Od u0 {2,D} +4 O2d u0 {2,D} 5 C u0 {3,D} """, - thermo = u'Cdd-(Cdd-Od)Cds', + thermo = u'Cdd-(Cdd-O2d)Cds', shortDesc = u"""O=C=C*=C=C, currently not defined. Assigned same value as Ca""", longDesc = u""" @@ -1373,13 +1373,13 @@ entry( index = -1, - label = "Cdd-(Cdd-Sd)(Cdd-Cd)", + label = "Cdd-(Cdd-S2d)(Cdd-Cd)", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cdd u0 {1,D} {5,D} -4 Sd u0 {2,D} +4 S2d u0 {2,D} 5 C u0 {3,D} """, thermo = None, @@ -1428,13 +1428,13 @@ entry( index = 47, - label = "Cdd-(Cdd-Od)Cds", + label = "Cdd-(Cdd-O2d)Cds", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cd u0 {1,D} -4 Od u0 {2,D} +4 O2d u0 {2,D} """, thermo = u'Cdd-CdsCds', shortDesc = u"""O=C=C*=C<, currently not defined. Assigned same value as Ca """, @@ -1446,13 +1446,13 @@ entry( index = -1, - label = "Cdd-(Cdd-Sd)Cds", + label = "Cdd-(Cdd-S2d)Cds", group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} 3 Cd u0 {1,D} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -1525,7 +1525,7 @@ 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} 3 H u0 {1,S} -4 Od u0 {1,D} +4 O2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1548,7 +1548,7 @@ 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} 3 Cs u0 {1,S} -4 Od u0 {1,D} +4 O2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1638,7 +1638,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -1661,8 +1661,8 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Os u0 {1,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -1686,8 +1686,8 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Ss u0 {1,S} +2 O2d u0 {1,D} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -1709,9 +1709,9 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1734,8 +1734,8 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Ss u0 {1,S} +2 O2d u0 {1,D} +3 S2s u0 {1,S} 4 Cs u0 {1,S} """, thermo = ThermoData( @@ -1757,9 +1757,9 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Os u0 {1,S} -4 Ss u0 {1,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1780,7 +1780,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 C u0 {1,S} 4 H u0 {1,S} """, @@ -1798,7 +1798,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -1823,11 +1823,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 [Cd,CO] u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)H', + thermo = u'Cds-O2d(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -1837,14 +1837,14 @@ entry( index = 57, - label = "Cds-Od(Cds-Od)H", + label = "Cds-O2d(Cds-O2d)H", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1863,12 +1863,12 @@ entry( index = 58, - label = "Cds-Od(Cds-Cd)H", + label = "Cds-O2d(Cds-Cd)H", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -1889,12 +1889,12 @@ entry( index = 59, - label = "Cds-Od(Cds-Cds)H", + label = "Cds-O2d(Cds-Cds)H", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 H u0 {1,S} 5 Cd u0 {2,D} """, @@ -1913,16 +1913,16 @@ entry( index = 60, - label = "Cds-Od(Cds-Cdd)H", + label = "Cds-O2d(Cds-Cdd)H", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 H u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Od(Cds-Cdd-Cd)H', + thermo = u'Cds-O2d(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" @@ -1932,17 +1932,17 @@ entry( index = 61, - label = "Cds-Od(Cds-Cdd-Od)H", + label = "Cds-O2d(Cds-Cdd-O2d)H", group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Od u0 {1,D} +4 O2d u0 {1,D} 5 H u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-Od(Cds-Cds)H', + thermo = u'Cds-O2d(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -1952,17 +1952,17 @@ entry( index = 62, - label = "Cds-Od(Cds-Cdd-Cd)H", + label = "Cds-O2d(Cds-Cdd-Cd)H", group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Od u0 {1,D} +4 O2d u0 {1,D} 5 H u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Od(Cds-Cds)H', + thermo = u'Cds-O2d(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -1976,11 +1976,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)H', + thermo = u'Cds-O2d(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -1994,11 +1994,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)H', + thermo = u'Cds-O2d(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -2012,9 +2012,9 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 C u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = u'Cds-OdCsOs', shortDesc = u"""""", @@ -2030,9 +2030,9 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2055,11 +2055,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)Os', + thermo = u'Cds-O2d(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -2069,14 +2069,14 @@ entry( index = 68, - label = "Cds-Od(Cds-Od)Os", + label = "Cds-O2d(Cds-O2d)O2s", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} -3 Od u0 {1,D} -4 Os u0 {1,S} -5 Od u0 {2,D} +3 O2d u0 {1,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2095,13 +2095,13 @@ entry( index = 69, - label = "Cds-Od(Cds-Cd)Os", + label = "Cds-O2d(Cds-Cd)O2s", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} -4 Os u0 {1,S} +3 O2d u0 {1,D} +4 O2s u0 {1,S} 5 C u0 {2,D} """, thermo = ThermoData( @@ -2121,13 +2121,13 @@ entry( index = 70, - label = "Cds-Od(Cds-Cds)Os", + label = "Cds-O2d(Cds-Cds)O2s", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} -4 Os u0 {1,S} +3 O2d u0 {1,D} +4 O2s u0 {1,S} 5 Cd u0 {2,D} """, thermo = ThermoData( @@ -2145,16 +2145,16 @@ entry( index = 71, - label = "Cds-Od(Cds-Cdd)Os", + label = "Cds-O2d(Cds-Cdd)O2s", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} -4 Os u0 {1,S} +3 O2d u0 {1,D} +4 O2s u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Od(Cds-Cdd-Cd)Os', + thermo = u'Cds-O2d(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -2164,17 +2164,17 @@ entry( index = 72, - label = "Cds-Od(Cds-Cdd-Od)Os", + label = "Cds-O2d(Cds-Cdd-O2d)O2s", group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Od u0 {1,D} -5 Os u0 {1,S} -6 Od u0 {3,D} +4 O2d u0 {1,D} +5 O2s u0 {1,S} +6 O2d u0 {3,D} """, - thermo = u'Cds-Od(Cds-Cds)Os', + thermo = u'Cds-O2d(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -2184,17 +2184,17 @@ entry( index = 73, - label = "Cds-Od(Cds-Cdd-Cd)Os", + label = "Cds-O2d(Cds-Cdd-Cd)O2s", group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Od u0 {1,D} -5 Os u0 {1,S} +4 O2d u0 {1,D} +5 O2s u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Od(Cds-Cds)Os', + thermo = u'Cds-O2d(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -2208,11 +2208,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)Os', + thermo = u'Cds-O2d(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -2226,9 +2226,9 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2249,7 +2249,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 C u0 {1,S} 4 C u0 {1,S} """, @@ -2267,7 +2267,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -2292,11 +2292,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 [Cd,CO] u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)Cs', + thermo = u'Cds-O2d(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -2306,14 +2306,14 @@ entry( index = 79, - label = "Cds-Od(Cds-Od)Cs", + label = "Cds-O2d(Cds-O2d)Cs", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2332,12 +2332,12 @@ entry( index = 80, - label = "Cds-Od(Cds-Cd)Cs", + label = "Cds-O2d(Cds-Cd)Cs", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 Cs u0 {1,S} 5 C u0 {2,D} """, @@ -2358,12 +2358,12 @@ entry( index = 81, - label = "Cds-Od(Cds-Cds)Cs", + label = "Cds-O2d(Cds-Cds)Cs", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 Cs u0 {1,S} 5 Cd u0 {2,D} """, @@ -2382,16 +2382,16 @@ entry( index = 82, - label = "Cds-Od(Cds-Cdd)Cs", + label = "Cds-O2d(Cds-Cdd)Cs", group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 Cs u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Od(Cds-Cdd-Cd)Cs', + thermo = u'Cds-O2d(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" @@ -2401,17 +2401,17 @@ entry( index = 83, - label = "Cds-Od(Cds-Cdd-Od)Cs", + label = "Cds-O2d(Cds-Cdd-O2d)Cs", group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Od u0 {1,D} +4 O2d u0 {1,D} 5 Cs u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-Od(Cds-Cds)Cs', + thermo = u'Cds-O2d(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -2421,17 +2421,17 @@ entry( index = 84, - label = "Cds-Od(Cds-Cdd-Cd)Cs", + label = "Cds-O2d(Cds-Cdd-Cd)Cs", group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Od u0 {1,D} +4 O2d u0 {1,D} 5 Cs u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Od(Cds-Cds)Cs', + thermo = u'Cds-O2d(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -2445,11 +2445,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 [Cd,CO] u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2459,15 +2459,15 @@ entry( index = 86, - label = "Cds-Od(Cds-Od)(Cds-Od)", + label = "Cds-O2d(Cds-O2d)(Cds-O2d)", group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} -4 Od u0 {1,D} -5 Od u0 {2,D} -6 Od u0 {3,D} +4 O2d u0 {1,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2486,17 +2486,17 @@ entry( index = 87, - label = "Cds-Od(Cds-Cd)(Cds-Od)", + label = "Cds-O2d(Cds-Cd)(Cds-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 CO u0 {1,S} {6,D} 5 C u0 {3,D} -6 Od u0 {4,D} +6 O2d u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Od)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -2506,17 +2506,17 @@ entry( index = 88, - label = "Cds-Od(Cds-Cds)(Cds-Od)", + label = "Cds-O2d(Cds-Cds)(Cds-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 CO u0 {1,S} {6,D} 5 Cd u0 {3,D} -6 Od u0 {4,D} +6 O2d u0 {4,D} """, - thermo = u'Cds-Od(Cds-Od)Cs', + thermo = u'Cds-O2d(Cds-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -2526,17 +2526,17 @@ entry( index = 89, - label = "Cds-Od(Cds-Cdd)(Cds-Od)", + label = "Cds-O2d(Cds-Cdd)(Cds-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 CO u0 {1,S} {6,D} 5 Cdd u0 {3,D} -6 Od u0 {4,D} +6 O2d u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cdd-Cd)(Cds-Od)', + thermo = u'Cds-O2d(Cds-Cdd-Cd)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -2546,18 +2546,18 @@ entry( index = 90, - label = "Cds-Od(Cds-Cdd-Od)(Cds-Od)", + label = "Cds-O2d(Cds-Cdd-O2d)(Cds-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {3,D} {6,D} -6 Od u0 {5,D} -7 Od u0 {4,D} +6 O2d u0 {5,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cdd-Od)Cs', + thermo = u'Cds-O2d(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -2567,18 +2567,18 @@ entry( index = 91, - label = "Cds-Od(Cds-Cdd-Cd)(Cds-Od)", + label = "Cds-O2d(Cds-Cdd-Cd)(Cds-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {3,D} {6,D} 6 C u0 {5,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Od)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -2588,17 +2588,17 @@ entry( index = 92, - label = "Cds-Od(Cds-Cd)(Cds-Cd)", + label = "Cds-O2d(Cds-Cd)(Cds-Cd)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 C u0 {3,D} 6 C u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2608,11 +2608,11 @@ entry( index = 93, - label = "Cds-Od(Cds-Cds)(Cds-Cds)", + label = "Cds-O2d(Cds-Cds)(Cds-Cds)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 Cd u0 {3,D} @@ -2633,17 +2633,17 @@ entry( index = 94, - label = "Cds-Od(Cds-Cdd)(Cds-Cds)", + label = "Cds-O2d(Cds-Cdd)(Cds-Cds)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 Cdd u0 {3,D} 6 Cd u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cdd-Cd)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2653,18 +2653,18 @@ entry( index = 95, - label = "Cds-Od(Cds-Cdd-Od)(Cds-Cds)", + label = "Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} 6 Cd u0 {4,D} -7 Od u0 {5,D} +7 O2d u0 {5,D} """, - thermo = u'Cds-Od(Cds-Cdd-Od)Cs', + thermo = u'Cds-O2d(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -2674,18 +2674,18 @@ entry( index = 96, - label = "Cds-Od(Cds-Cdd-Cd)(Cds-Cds)", + label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} 6 Cd u0 {4,D} 7 C u0 {5,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2695,17 +2695,17 @@ entry( index = 97, - label = "Cds-Od(Cds-Cdd)(Cds-Cdd)", + label = "Cds-O2d(Cds-Cdd)(Cds-Cdd)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 Cdd u0 {3,D} 6 Cdd u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -2715,19 +2715,19 @@ entry( index = 98, - label = "Cds-Od(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cds-O2d(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} 6 Cdd u0 {4,D} {8,D} -7 Od u0 {5,D} -8 Od u0 {6,D} +7 O2d u0 {5,D} +8 O2d u0 {6,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2737,19 +2737,19 @@ entry( index = 99, - label = "Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Od)", + label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} 6 Cdd u0 {4,D} {8,D} 7 C u0 {5,D} -8 Od u0 {6,D} +8 O2d u0 {6,D} """, - thermo = u'Cds-Od(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2759,11 +2759,11 @@ entry( index = 100, - label = "Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} @@ -2771,7 +2771,7 @@ 7 C u0 {5,D} 8 C u0 {6,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2785,11 +2785,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)Cs', + thermo = u'Cds-O2d(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -2803,7 +2803,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 [Cd,CO] u0 {1,S} """, @@ -2817,16 +2817,16 @@ entry( index = 103, - label = "Cds-OdCt(Cds-Od)", + label = "Cds-OdCt(Cds-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 CO u0 {1,S} {5,D} -5 Od u0 {4,D} +5 O2d u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Od)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -2840,7 +2840,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 C u0 {4,D} @@ -2859,12 +2859,12 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cd u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2878,7 +2878,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} @@ -2893,17 +2893,17 @@ entry( index = 107, - label = "Cds-OdCt(Cds-Cdd-Od)", + label = "Cds-OdCt(Cds-Cdd-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} -6 Od u0 {5,D} +6 O2d u0 {5,D} """, - thermo = u'Cds-Od(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2917,7 +2917,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} @@ -2937,11 +2937,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -2955,11 +2955,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)Cs', + thermo = u'Cds-O2d(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -2973,7 +2973,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 [Cd,CO] u0 {1,S} """, @@ -2987,16 +2987,16 @@ entry( index = 112, - label = "Cds-OdCb(Cds-Od)", + label = "Cds-OdCb(Cds-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 CO u0 {1,S} {5,D} -5 Od u0 {4,D} +5 O2d u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Od)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -3010,7 +3010,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 C u0 {4,D} @@ -3029,12 +3029,12 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cd u0 {4,D} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -3048,7 +3048,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} @@ -3063,17 +3063,17 @@ entry( index = 116, - label = "Cds-OdCb(Cds-Cdd-Od)", + label = "Cds-OdCb(Cds-Cdd-O2d)", group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} -6 Od u0 {5,D} +6 O2d u0 {5,D} """, - thermo = u'Cds-Od(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -3087,7 +3087,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} @@ -3107,7 +3107,7 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} """, @@ -3125,11 +3125,11 @@ group = """ 1 * CO u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} """, - thermo = u'Cds-Od(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -3198,14 +3198,14 @@ entry( index = 123, - label = "Cds-(Cdd-Od)HH", + label = "Cds-(Cdd-O2d)HH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3222,14 +3222,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)HH", + label = "Cds-(Cdd-S2d)HH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3265,7 +3265,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -3290,7 +3290,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -3313,7 +3313,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} """, thermo = u'Cds-(Cdd-Cd)OsH', @@ -3326,14 +3326,14 @@ entry( index = 128, - label = "Cds-(Cdd-Od)OsH", + label = "Cds-(Cdd-O2d)OsH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3355,7 +3355,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -3374,7 +3374,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = None, @@ -3392,7 +3392,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -3415,7 +3415,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = None, @@ -3428,14 +3428,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)SsH", + label = "Cds-(Cdd-S2d)SsH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3452,7 +3452,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -3471,8 +3471,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3496,8 +3496,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, thermo = u'Cds-CdsCsCs', shortDesc = u"""""", @@ -3514,8 +3514,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, thermo = u'Cds-(Cdd-Cd)OsOs', shortDesc = u"""""", @@ -3527,14 +3527,14 @@ entry( index = 133, - label = "Cds-(Cdd-Od)OsOs", + label = "Cds-(Cdd-O2d)OsOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3556,8 +3556,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {2,D} """, thermo = u'Cds-CdsOsOs', @@ -3575,8 +3575,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -3593,8 +3593,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -3611,8 +3611,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -3624,14 +3624,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)SsSs", + label = "Cds-(Cdd-S2d)SsSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3648,8 +3648,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -3783,7 +3783,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)H", + label = "Cds-Cds(Cds-Cdd-S2d)H", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -3791,7 +3791,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 H u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -3911,14 +3911,14 @@ entry( index = 147, - label = "Cds-(Cdd-Od)CsH", + label = "Cds-(Cdd-O2d)CsH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3937,14 +3937,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CsH", + label = "Cds-(Cdd-S2d)CsH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -3993,17 +3993,17 @@ entry( index = 150, - label = "Cds-(Cdd-Od)(Cds-Od)H", + label = "Cds-(Cdd-O2d)(Cds-O2d)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 H u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsH', + thermo = u'Cds-(Cdd-O2d)CsH', shortDesc = u"""""", longDesc = u""" @@ -4013,14 +4013,14 @@ entry( index = 151, - label = "Cds-(Cdd-Od)(Cds-Cd)H", + label = "Cds-(Cdd-O2d)(Cds-Cd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 C u0 {3,D} """, thermo = ThermoData( @@ -4040,17 +4040,17 @@ entry( index = 152, - label = "Cds-(Cdd-Od)(Cds-Cds)H", + label = "Cds-(Cdd-O2d)(Cds-Cds)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsH', + thermo = u'Cds-(Cdd-O2d)CsH', shortDesc = u"""""", longDesc = u""" @@ -4060,17 +4060,17 @@ entry( index = 153, - label = "Cds-(Cdd-Od)(Cds-Cdd)H", + label = "Cds-(Cdd-O2d)(Cds-Cdd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)H', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" @@ -4080,7 +4080,7 @@ entry( index = 154, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)H", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4088,8 +4088,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} -6 Od u0 {3,D} -7 Od u0 {4,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4106,7 +4106,7 @@ entry( index = 155, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)H", + label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4114,10 +4114,10 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4127,14 +4127,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)H", + label = "Cds-(Cdd-S2d)(Cds-Cd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -4147,14 +4147,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)H", + label = "Cds-(Cdd-S2d)(Cds-Cds)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -4167,14 +4167,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)H", + label = "Cds-(Cdd-S2d)(Cds-Cdd)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -4187,7 +4187,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4195,8 +4195,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -4208,7 +4208,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)H", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4216,7 +4216,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -4229,7 +4229,7 @@ entry( index = 156, - label = "Cds-(Cdd-Cd)(Cds-Od)H", + label = "Cds-(Cdd-Cd)(Cds-O2d)H", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} @@ -4237,7 +4237,7 @@ 3 CO u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = u'Cd-Cd(CO)H', shortDesc = u"""""", @@ -4309,7 +4309,7 @@ entry( index = 160, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)H", + label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4318,7 +4318,7 @@ 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, thermo = u'Cd-Cd(CCO)H', shortDesc = u"""""", @@ -4330,7 +4330,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)H", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)H", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -4339,7 +4339,7 @@ 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -4390,16 +4390,16 @@ entry( index = 163, - label = "Cds-(Cdd-Od)CtH", + label = "Cds-(Cdd-O2d)CtH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4409,14 +4409,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtH", + label = "Cds-(Cdd-S2d)CtH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4465,16 +4465,16 @@ entry( index = 166, - label = "Cds-(Cdd-Od)CbH", + label = "Cds-(Cdd-O2d)CbH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)H', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -4484,14 +4484,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbH", + label = "Cds-(Cdd-S2d)CbH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4530,7 +4530,7 @@ 3 CS u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -4542,15 +4542,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SH", + label = "Cds-(Cdd-S2d)C=SH", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 H u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -4569,7 +4569,7 @@ 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4593,7 +4593,7 @@ 2 CO u0 {1,S} {5,D} 3 H u0 {1,S} 4 Cd u0 {1,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4620,7 +4620,7 @@ 3 Cdd u0 {2,D} {6,D} 4 H u0 {1,S} 5 Cd u0 {1,D} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4645,7 +4645,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = u'Cds-CdsCsOs', shortDesc = u"""""", @@ -4663,9 +4663,9 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -4675,14 +4675,14 @@ entry( index = 171, - label = "Cds-Cds(Cds-Od)Os", + label = "Cds-Cds(Cds-O2d)O2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Os u0 {1,S} -5 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4699,16 +4699,16 @@ entry( index = 172, - label = "Cds-Cds(Cds-Cd)Os", + label = "Cds-Cds(Cds-Cd)O2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -4718,13 +4718,13 @@ entry( index = 173, - label = "Cds-Cds(Cds-Cds)Os", + label = "Cds-Cds(Cds-Cds)O2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 Cd u0 {2,D} """, thermo = ThermoData( @@ -4742,16 +4742,16 @@ entry( index = 174, - label = "Cds-Cds(Cds-Cdd)Os", + label = "Cds-Cds(Cds-Cdd)O2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)Os', + thermo = u'Cds-Cds(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -4761,17 +4761,17 @@ entry( index = 175, - label = "Cds-Cds(Cds-Cdd-Od)Os", + label = "Cds-Cds(Cds-Cdd-O2d)O2s", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} -5 Os u0 {1,S} -6 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2d u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -4781,17 +4781,17 @@ entry( index = 176, - label = "Cds-Cds(Cds-Cdd-Cd)Os", + label = "Cds-Cds(Cds-Cdd-Cd)O2s", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -4807,9 +4807,9 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -4825,7 +4825,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4848,9 +4848,9 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -4860,17 +4860,17 @@ entry( index = 183, - label = "Cds-(Cdd-Od)(Cds-Od)Os", + label = "Cds-(Cdd-O2d)(Cds-O2d)O2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsOs', + thermo = u'Cds-(Cdd-O2d)CsOs', shortDesc = u"""""", longDesc = u""" @@ -4880,17 +4880,17 @@ entry( index = 184, - label = "Cds-(Cdd-Od)(Cds-Cd)Os", + label = "Cds-(Cdd-O2d)(Cds-Cd)O2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -4900,17 +4900,17 @@ entry( index = 185, - label = "Cds-(Cdd-Od)(Cds-Cds)Os", + label = "Cds-(Cdd-O2d)(Cds-Cds)O2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsOs', + thermo = u'Cds-(Cdd-O2d)CsOs', shortDesc = u"""""", longDesc = u""" @@ -4920,17 +4920,17 @@ entry( index = 186, - label = "Cds-(Cdd-Od)(Cds-Cdd)Os", + label = "Cds-(Cdd-O2d)(Cds-Cdd)O2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Os', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -4940,16 +4940,16 @@ entry( index = 187, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Os", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)O2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Os u0 {1,S} -6 Od u0 {3,D} -7 Od u0 {4,D} +5 O2s u0 {1,S} +6 O2d u0 {3,D} +7 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4966,18 +4966,18 @@ entry( index = 188, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Os", + label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Os u0 {1,S} -6 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -4987,17 +4987,17 @@ entry( index = 189, - label = "Cds-(Cdd-Cd)(Cds-Cd)Os", + label = "Cds-(Cdd-Cd)(Cds-Cd)O2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -5007,17 +5007,17 @@ entry( index = 190, - label = "Cds-(Cdd-Cd)(Cds-Cds)Os", + label = "Cds-(Cdd-Cd)(Cds-Cds)O2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Os', + thermo = u'Cds-Cds(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -5027,17 +5027,17 @@ entry( index = 191, - label = "Cds-(Cdd-Cd)(Cds-Cdd)Os", + label = "Cds-(Cdd-Cd)(Cds-Cdd)O2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os', + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -5047,18 +5047,18 @@ entry( index = 192, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Os", + label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)O2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Os', + thermo = u'Cds-Cds(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -5068,18 +5068,18 @@ entry( index = 193, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os", + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Os', + thermo = u'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -5095,7 +5095,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = u'Cds-(Cdd-Cd)CtOs', shortDesc = u"""""", @@ -5107,16 +5107,16 @@ entry( index = 195, - label = "Cds-(Cdd-Od)CtOs", + label = "Cds-(Cdd-O2d)CtOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -5132,7 +5132,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {2,D} """, thermo = u'Cds-CdsCtOs', @@ -5151,7 +5151,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = u'Cds-(Cdd-Cd)CbOs', shortDesc = u"""""", @@ -5163,16 +5163,16 @@ entry( index = 198, - label = "Cds-(Cdd-Od)CbOs", + label = "Cds-(Cdd-O2d)CbOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Os', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -5188,7 +5188,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {2,D} """, thermo = u'Cds-CdsCbOs', @@ -5206,7 +5206,7 @@ """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 C u0 {1,D} """, thermo = ThermoData( @@ -5232,7 +5232,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5255,7 +5255,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = u'Cds-(Cdd-Cd)CsOs', shortDesc = u"""""", @@ -5267,14 +5267,14 @@ entry( index = 180, - label = "Cds-(Cdd-Od)CsOs", + label = "Cds-(Cdd-O2d)CsOs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5297,7 +5297,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {2,D} """, thermo = u'Cds-CdsCsOs', @@ -5316,7 +5316,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5334,7 +5334,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5357,7 +5357,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5369,13 +5369,13 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cd)Ss", + label = "Cds-Cds(Cds-Cd)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5388,13 +5388,13 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cds)Ss", + label = "Cds-Cds(Cds-Cds)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 Cd u0 {2,D} """, thermo = None, @@ -5407,13 +5407,13 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd)Ss", + label = "Cds-Cds(Cds-Cdd)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 Cdd u0 {2,D} """, thermo = None, @@ -5426,15 +5426,15 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Ss", + label = "Cds-Cds(Cds-Cdd-S2d)S2s", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} -5 Ss u0 {1,S} -6 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -5446,14 +5446,14 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Cd)Ss", + label = "Cds-Cds(Cds-Cdd-Cd)S2s", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} """, thermo = None, @@ -5472,7 +5472,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5490,7 +5490,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5508,7 +5508,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5520,14 +5520,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CsSs", + label = "Cds-(Cdd-S2d)CsSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -5545,7 +5545,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5564,7 +5564,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5576,14 +5576,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cd)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -5596,14 +5596,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cds)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -5616,14 +5616,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cdd)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -5636,16 +5636,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Ss u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +5 S2s u0 {1,S} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -5657,15 +5657,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Ss u0 {1,S} -6 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -5678,13 +5678,13 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cd)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cd)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} """, @@ -5698,13 +5698,13 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cds)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cds)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} 6 Cd u0 {3,D} """, @@ -5718,13 +5718,13 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cdd)S2s", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} """, @@ -5738,16 +5738,16 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -5759,14 +5759,14 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} """, @@ -5786,7 +5786,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5798,14 +5798,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtSs", + label = "Cds-(Cdd-S2d)CtSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -5823,7 +5823,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5842,7 +5842,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5854,14 +5854,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbSs", + label = "Cds-(Cdd-S2d)CbSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -5879,7 +5879,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5892,15 +5892,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SSs", + label = "Cds-(Cdd-S2d)C=SSs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -5918,8 +5918,8 @@ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -6052,7 +6052,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Cs", + label = "Cds-Cds(Cds-Cdd-S2d)Cs", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -6060,7 +6060,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 Cs u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6110,15 +6110,15 @@ entry( index = 210, - label = "Cds-Cds(Cds-Od)(Cds-Od)", + label = "Cds-Cds(Cds-O2d)(Cds-O2d)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} 4 Cd u0 {1,D} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, thermo = u'Cds-CdsCsCs', shortDesc = u"""""", @@ -6130,7 +6130,7 @@ entry( index = 211, - label = "Cds-Cds(Cds-Od)(Cds-Cd)", + label = "Cds-Cds(Cds-O2d)(Cds-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -6138,9 +6138,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 C u0 {3,D} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6150,7 +6150,7 @@ entry( index = 212, - label = "Cds-Cds(Cds-Od)(Cds-Cds)", + label = "Cds-Cds(Cds-O2d)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -6158,7 +6158,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 Cd u0 {3,D} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6175,7 +6175,7 @@ entry( index = 213, - label = "Cds-Cds(Cds-Od)(Cds-Cdd)", + label = "Cds-Cds(Cds-O2d)(Cds-Cdd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -6183,9 +6183,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 Cdd u0 {3,D} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cdd-Cd)', + thermo = u'Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -6195,7 +6195,7 @@ entry( index = 214, - label = "Cds-Cds(Cds-Od)(Cds-Cdd-Od)", + label = "Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cd u0 {2,S} {3,S} {5,D} @@ -6203,8 +6203,8 @@ 3 CO u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} -6 Od u0 {3,D} -7 Od u0 {4,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} """, thermo = u'Cd-CdCs(CCO)', shortDesc = u"""""", @@ -6216,7 +6216,7 @@ entry( index = 215, - label = "Cds-Cds(Cds-Od)(Cds-Cdd-Cd)", + label = "Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {5,D} @@ -6224,10 +6224,10 @@ 3 CO u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} -6 Od u0 {3,D} +6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6302,7 +6302,7 @@ entry( index = 219, - label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Od)", + label = "Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)", group = """ 1 * Cd u0 {2,S} {3,S} {5,D} @@ -6311,7 +6311,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} 6 Cd u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, thermo = u'Cd-CdCs(CCO)', shortDesc = u"""""", @@ -6323,7 +6323,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Sd)", + label = "Cds-Cds(Cds-Cds)(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {5,D} @@ -6332,7 +6332,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} 6 Cd u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -6385,7 +6385,7 @@ entry( index = 222, - label = "Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cd u0 {2,S} {3,S} {6,D} @@ -6394,8 +6394,8 @@ 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 Cd u0 {1,D} -7 Od u0 {4,D} -8 Od u0 {5,D} +7 O2d u0 {4,D} +8 O2d u0 {5,D} """, thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", @@ -6407,7 +6407,7 @@ entry( index = 223, - label = "Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {6,D} @@ -6416,10 +6416,10 @@ 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 Cd u0 {1,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -6429,7 +6429,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {6,D} @@ -6438,8 +6438,8 @@ 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 Cd u0 {1,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -6451,7 +6451,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {6,D} @@ -6460,7 +6460,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 Cd u0 {1,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} 8 C u0 {5,D} """, thermo = None, @@ -6562,16 +6562,16 @@ entry( index = 227, - label = "Cds-CdsCt(Cds-Od)", + label = "Cds-CdsCt(Cds-O2d)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 Ct u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6643,7 +6643,7 @@ entry( index = 231, - label = "Cds-Cds(Cds-Cdd-Od)Ct", + label = "Cds-Cds(Cds-Cdd-O2d)Ct", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -6651,9 +6651,9 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 Ct u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -6663,7 +6663,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Ct", + label = "Cds-Cds(Cds-Cdd-S2d)Ct", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -6671,7 +6671,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 Ct u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6792,16 +6792,16 @@ entry( index = 236, - label = "Cds-CdsCb(Cds-Od)", + label = "Cds-CdsCb(Cds-O2d)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 Cb u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -6873,7 +6873,7 @@ entry( index = 240, - label = "Cds-Cds(Cds-Cdd-Od)Cb", + label = "Cds-Cds(Cds-Cdd-O2d)Cb", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -6881,9 +6881,9 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 Cb u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -6893,7 +6893,7 @@ entry( index = -1, - label = "Cds-Cds(Cds-Cdd-Sd)Cb", + label = "Cds-Cds(Cds-Cdd-S2d)Cb", group = """ 1 * Cd u0 {2,S} {4,D} {5,S} @@ -6901,7 +6901,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cd u0 {1,D} 5 Cb u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6997,14 +6997,14 @@ entry( index = 245, - label = "Cds-(Cdd-Od)CsCs", + label = "Cds-(Cdd-O2d)CsCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7023,14 +7023,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CsCs", + label = "Cds-(Cdd-S2d)CsCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -7079,17 +7079,17 @@ entry( index = 248, - label = "Cds-(Cdd-Od)(Cds-Od)Cs", + label = "Cds-(Cdd-O2d)(Cds-O2d)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsCs', + thermo = u'Cds-(Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -7099,17 +7099,17 @@ entry( index = 249, - label = "Cds-(Cdd-Od)(Cds-Cd)Cs", + label = "Cds-(Cdd-O2d)(Cds-Cd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -7119,17 +7119,17 @@ entry( index = 250, - label = "Cds-(Cdd-Od)(Cds-Cds)Cs", + label = "Cds-(Cdd-O2d)(Cds-Cds)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)CsCs', + thermo = u'Cds-(Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -7139,17 +7139,17 @@ entry( index = 251, - label = "Cds-(Cdd-Od)(Cds-Cdd)Cs", + label = "Cds-(Cdd-O2d)(Cds-Cdd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" @@ -7159,7 +7159,7 @@ entry( index = 252, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Cs", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7167,8 +7167,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} -6 Od u0 {3,D} -7 Od u0 {4,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7185,7 +7185,7 @@ entry( index = 253, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs", + label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7193,10 +7193,10 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -7206,14 +7206,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -7226,14 +7226,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cds)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -7246,14 +7246,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cdd)Cs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -7266,7 +7266,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7274,8 +7274,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -7287,7 +7287,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7295,7 +7295,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -7368,7 +7368,7 @@ entry( index = 257, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs", + label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7377,7 +7377,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, thermo = u'Cd-CdCs(CCO)', shortDesc = u"""""", @@ -7389,7 +7389,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cs", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -7398,7 +7398,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -7449,18 +7449,18 @@ entry( index = 260, - label = "Cds-(Cdd-Od)(Cds-Od)(Cds-Od)", + label = "Cds-(Cdd-O2d)(Cds-O2d)(Cds-O2d)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} -5 Od u0 {2,D} -6 Od u0 {3,D} -7 Od u0 {4,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)CsCs', + thermo = u'Cds-(Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -7470,18 +7470,18 @@ entry( index = 261, - label = "Cds-(Cdd-Od)(Cds-Cd)(Cds-Od)", + label = "Cds-(Cdd-O2d)(Cds-Cd)(Cds-O2d)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -7491,18 +7491,18 @@ entry( index = 262, - label = "Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)", + label = "Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cd u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Od)Cs', + thermo = u'Cds-(Cdd-O2d)(Cds-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -7512,18 +7512,18 @@ entry( index = 263, - label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od)", + label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-O2d)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cdd u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -7533,7 +7533,7 @@ entry( index = 264, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od)", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-O2d)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7541,11 +7541,11 @@ 3 Cdd u0 {1,D} {6,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Od u0 {3,D} -7 Od u0 {4,D} -8 Od u0 {5,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} +8 O2d u0 {5,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -7555,7 +7555,7 @@ entry( index = 265, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od)", + label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7563,11 +7563,11 @@ 3 Cdd u0 {1,D} {6,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Od u0 {3,D} -7 Od u0 {4,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -7577,18 +7577,18 @@ entry( index = 266, - label = "Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd)", + label = "Cds-(Cdd-O2d)(Cds-Cd)(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7598,18 +7598,18 @@ entry( index = 267, - label = "Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)", + label = "Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cd u0 {3,D} 7 Cd u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)CsCs', + thermo = u'Cds-(Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -7619,18 +7619,18 @@ entry( index = 268, - label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds)", + label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7640,7 +7640,7 @@ entry( index = 269, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7648,11 +7648,11 @@ 3 Cdd u0 {1,D} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Od u0 {3,D} +6 O2d u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {5,D} +8 O2d u0 {5,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -7662,7 +7662,7 @@ entry( index = 270, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds)", + label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7670,11 +7670,11 @@ 3 Cdd u0 {1,D} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Od u0 {3,D} +6 O2d u0 {3,D} 7 Cd u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7684,18 +7684,18 @@ entry( index = 271, - label = "Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd)", + label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -7705,7 +7705,7 @@ entry( index = 272, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -7714,11 +7714,11 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Od u0 {4,D} -8 Od u0 {5,D} -9 Od u0 {6,D} +7 O2d u0 {4,D} +8 O2d u0 {5,D} +9 O2d u0 {6,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7728,7 +7728,7 @@ entry( index = 273, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -7737,11 +7737,11 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Od u0 {4,D} -8 Od u0 {5,D} +7 O2d u0 {4,D} +8 O2d u0 {5,D} 9 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7751,7 +7751,7 @@ entry( index = 274, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -7760,11 +7760,11 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} 8 C u0 {5,D} 9 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7774,7 +7774,7 @@ entry( index = 275, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Od)", + label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-O2d)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} @@ -7782,10 +7782,10 @@ 3 CO u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} 5 C u0 {2,D} -6 Od u0 {3,D} -7 Od u0 {4,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Od)', + thermo = u'Cds-Cds(Cds-O2d)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -7795,7 +7795,7 @@ entry( index = 276, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd)", + label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} @@ -7804,9 +7804,9 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 C u0 {4,D} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7816,7 +7816,7 @@ entry( index = 277, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)", + label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} @@ -7825,9 +7825,9 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cd u0 {4,D} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cds)', + thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7837,7 +7837,7 @@ entry( index = 278, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd)", + label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} @@ -7846,9 +7846,9 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cdd u0 {4,D} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd)', + thermo = u'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -7858,7 +7858,7 @@ entry( index = 279, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od)", + label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7867,10 +7867,10 @@ 4 CO u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Od u0 {4,D} -8 Od u0 {5,D} +7 O2d u0 {4,D} +8 O2d u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Od)(Cds-Cdd-Od)', + thermo = u'Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -7880,7 +7880,7 @@ entry( index = 280, - label = "Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7889,10 +7889,10 @@ 4 CO u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -7902,14 +7902,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)(Cds-Cd)", + label = "Cds-(Cdd-S2d)(Cds-Cd)(Cds-Cd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} 7 C u0 {4,D} """, @@ -7923,14 +7923,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)(Cds-Cds)", + label = "Cds-(Cdd-S2d)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} 7 Cd u0 {4,D} """, @@ -7944,14 +7944,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cds)", + label = "Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cds)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} """, @@ -7965,7 +7965,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7973,9 +7973,9 @@ 3 Cdd u0 {1,D} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {5,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -7987,7 +7987,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cds)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -7995,7 +7995,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 Cd u0 {4,D} 8 C u0 {5,D} """, @@ -8009,14 +8009,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cdd)", + label = "Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} """, @@ -8030,7 +8030,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8039,9 +8039,9 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} -9 Sd u0 {6,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} +9 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -8053,7 +8053,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8062,8 +8062,8 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} 9 C u0 {6,D} """, thermo = None, @@ -8076,7 +8076,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8085,7 +8085,7 @@ 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} 8 C u0 {5,D} 9 C u0 {6,D} """, @@ -8162,7 +8162,7 @@ entry( index = 284, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -8172,9 +8172,9 @@ 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {5,D} +8 O2d u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -8184,7 +8184,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cds)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -8194,7 +8194,7 @@ 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {5,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -8249,7 +8249,7 @@ entry( index = 287, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8259,10 +8259,10 @@ 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} 7 C u0 {4,D} -8 Od u0 {5,D} -9 Od u0 {6,D} +8 O2d u0 {5,D} +9 O2d u0 {6,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -8272,7 +8272,7 @@ entry( index = 288, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8282,10 +8282,10 @@ 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} 7 C u0 {4,D} -8 Od u0 {5,D} +8 O2d u0 {5,D} 9 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8295,7 +8295,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8305,8 +8305,8 @@ 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} 7 C u0 {4,D} -8 Sd u0 {5,D} -9 Sd u0 {6,D} +8 S2d u0 {5,D} +9 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -8318,7 +8318,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cd u0 {2,S} {3,S} {4,D} @@ -8328,7 +8328,7 @@ 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} 7 C u0 {4,D} -8 Sd u0 {5,D} +8 S2d u0 {5,D} 9 C u0 {6,D} """, thermo = None, @@ -8382,16 +8382,16 @@ entry( index = 291, - label = "Cds-(Cdd-Od)CtCs", + label = "Cds-(Cdd-O2d)CtCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -8401,14 +8401,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtCs", + label = "Cds-(Cdd-S2d)CtCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -8457,17 +8457,17 @@ entry( index = 294, - label = "Cds-(Cdd-Od)(Cds-Od)Ct", + label = "Cds-(Cdd-O2d)(Cds-O2d)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -8477,17 +8477,17 @@ entry( index = 295, - label = "Cds-(Cdd-Od)(Cds-Cd)Ct", + label = "Cds-(Cdd-O2d)(Cds-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -8497,17 +8497,17 @@ entry( index = 296, - label = "Cds-(Cdd-Od)(Cds-Cds)Ct", + label = "Cds-(Cdd-O2d)(Cds-Cds)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8517,17 +8517,17 @@ entry( index = 297, - label = "Cds-(Cdd-Od)(Cds-Cdd)Ct", + label = "Cds-(Cdd-O2d)(Cds-Cdd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" @@ -8537,7 +8537,7 @@ entry( index = 298, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Ct", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8545,10 +8545,10 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} -6 Od u0 {3,D} -7 Od u0 {4,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8558,7 +8558,7 @@ entry( index = 299, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct", + label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8566,10 +8566,10 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -8579,14 +8579,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -8599,14 +8599,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cds)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -8619,14 +8619,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cdd)Ct", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -8639,7 +8639,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8647,8 +8647,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8660,7 +8660,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8668,7 +8668,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -8741,7 +8741,7 @@ entry( index = 303, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct", + label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8750,9 +8750,9 @@ 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Ct', + thermo = u'Cds-Cds(Cds-Cdd-O2d)Ct', shortDesc = u"""""", longDesc = u""" @@ -8762,7 +8762,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Ct", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -8771,7 +8771,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8822,16 +8822,16 @@ entry( index = 306, - label = "Cds-(Cdd-Od)CtCt", + label = "Cds-(Cdd-O2d)CtCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -8841,14 +8841,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CtCt", + label = "Cds-(Cdd-S2d)CtCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -8897,16 +8897,16 @@ entry( index = 309, - label = "Cds-(Cdd-Od)CbCs", + label = "Cds-(Cdd-O2d)CbCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -8916,14 +8916,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCs", + label = "Cds-(Cdd-S2d)CbCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -8972,17 +8972,17 @@ entry( index = 312, - label = "Cds-(Cdd-Od)(Cds-Od)Cb", + label = "Cds-(Cdd-O2d)(Cds-O2d)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Od)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = u"""""", longDesc = u""" @@ -8992,17 +8992,17 @@ entry( index = 313, - label = "Cds-(Cdd-Od)(Cds-Cd)Cb", + label = "Cds-(Cdd-O2d)(Cds-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cb', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -9012,17 +9012,17 @@ entry( index = 314, - label = "Cds-(Cdd-Od)(Cds-Cds)Cb", + label = "Cds-(Cdd-O2d)(Cds-Cds)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -9032,17 +9032,17 @@ entry( index = 315, - label = "Cds-(Cdd-Od)(Cds-Cdd)Cb", + label = "Cds-(Cdd-O2d)(Cds-Cdd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" @@ -9052,7 +9052,7 @@ entry( index = 316, - label = "Cds-(Cdd-Od)(Cds-Cdd-Od)Cb", + label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9060,10 +9060,10 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} -6 Od u0 {3,D} -7 Od u0 {4,D} +6 O2d u0 {3,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -9073,7 +9073,7 @@ entry( index = 317, - label = "Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb", + label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9081,10 +9081,10 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Cb', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -9094,14 +9094,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} """, thermo = None, @@ -9114,14 +9114,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cds)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} """, thermo = None, @@ -9134,14 +9134,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cdd)Cb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, thermo = None, @@ -9154,7 +9154,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9162,8 +9162,8 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9175,7 +9175,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9183,7 +9183,7 @@ 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -9256,7 +9256,7 @@ entry( index = 321, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb", + label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9265,9 +9265,9 @@ 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Od)Cb', + thermo = u'Cds-Cds(Cds-Cdd-O2d)Cb', shortDesc = u"""""", longDesc = u""" @@ -9277,7 +9277,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb", + label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cb", group = """ 1 * Cd u0 {2,S} {3,D} {5,S} @@ -9286,7 +9286,7 @@ 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9337,16 +9337,16 @@ entry( index = 324, - label = "Cds-(Cdd-Od)CbCt", + label = "Cds-(Cdd-O2d)CbCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)Ct', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -9356,14 +9356,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCt", + label = "Cds-(Cdd-S2d)CbCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9412,16 +9412,16 @@ entry( index = 327, - label = "Cds-(Cdd-Od)CbCb", + label = "Cds-(Cdd-O2d)CbCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -9431,14 +9431,14 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)CbCb", + label = "Cds-(Cdd-S2d)CbCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9476,8 +9476,8 @@ 2 CS u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} 4 Cd u0 {1,D} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9498,7 +9498,7 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 C u0 {4,D} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9519,7 +9519,7 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cd u0 {4,D} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9540,7 +9540,7 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cdd u0 {4,D} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9561,7 +9561,7 @@ 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} 8 C u0 {5,D} """, thermo = None, @@ -9574,7 +9574,7 @@ entry( index = -1, - label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd)", + label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -9583,8 +9583,8 @@ 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -9596,15 +9596,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SCs", + label = "Cds-(Cdd-S2d)C=SCs", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9616,15 +9616,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SCt", + label = "Cds-(Cdd-S2d)C=SCt", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9636,15 +9636,15 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SCb", + label = "Cds-(Cdd-S2d)C=SCb", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9664,8 +9664,8 @@ 3 CS u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} 5 C u0 {2,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9677,16 +9677,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cd)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cd)C=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 C u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9698,16 +9698,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cds)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cds)C=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cd u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9719,16 +9719,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cdd)C=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cd u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Sd u0 {2,D} +5 S2d u0 {2,D} 6 Cdd u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9740,7 +9740,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)C=S", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -9748,9 +9748,9 @@ 3 Cdd u0 {1,D} {6,D} 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -9762,7 +9762,7 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S", + label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)C=S", group = """ 1 * Cd u0 {2,S} {3,D} {4,S} @@ -9770,8 +9770,8 @@ 3 Cdd u0 {1,D} {6,D} 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} 8 C u0 {5,D} """, thermo = None, @@ -9791,7 +9791,7 @@ 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9810,7 +9810,7 @@ 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9829,7 +9829,7 @@ 2 CS u0 {1,S} {5,D} 3 Cd u0 {1,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9854,7 +9854,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 C u0 {3,D} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9874,7 +9874,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 Cd u0 {3,D} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9894,7 +9894,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,D} 5 Cdd u0 {3,D} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -9914,7 +9914,7 @@ 3 CS u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} 7 C u0 {4,D} """, thermo = None, @@ -9927,7 +9927,7 @@ entry( index = -1, - label = "Cds-CdsC=S(Cds-Cdd-Sd)", + label = "Cds-CdsC=S(Cds-Cdd-S2d)", group = """ 1 * Cd u0 {2,S} {3,S} {5,D} @@ -9935,8 +9935,8 @@ 3 CS u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cd u0 {1,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9948,16 +9948,16 @@ entry( index = -1, - label = "Cds-(Cdd-Sd)C=SC=S", + label = "Cds-(Cdd-S2d)C=SC=S", group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Sd u0 {2,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9976,7 +9976,7 @@ 2 CO u0 {1,S} {5,D} 3 Cs u0 {1,S} 4 Cd u0 {1,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10003,7 +10003,7 @@ 3 Cdd u0 {2,D} {6,D} 4 Cs u0 {1,S} 5 Cd u0 {1,D} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10075,12 +10075,12 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} {6,S} -3 N5d u0 {1,S} {7,D} {8,S} +3 N5dc u0 {1,S} {7,D} {8,S} 4 H u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} -7 Od u0 {3,D} -8 Os u0 {3,S} +7 O2d u0 {3,D} +8 O2s u0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10150,12 +10150,12 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} {6,S} -3 N5d u0 {1,S} {7,D} {8,S} +3 N5dc u0 {1,S} {7,D} {8,S} 4 Cs u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} -7 Od u0 {3,D} -8 Os u0 {3,S} +7 O2d u0 {3,D} +8 O2s u0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10176,9 +10176,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 S2d u0 {1,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -10194,7 +10194,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 C u0 {1,S} 4 H u0 {1,S} """, @@ -10212,7 +10212,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -10235,7 +10235,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cd u0 {1,S} 4 H u0 {1,S} """, @@ -10259,7 +10259,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 H u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, @@ -10278,7 +10278,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 H u0 {1,S} 5 Cdd u0 {2,D} """, @@ -10298,7 +10298,7 @@ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 H u0 {1,S} 6 C u0 {3,D} """, @@ -10312,15 +10312,15 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)H", + label = "C=S-(Cds-Cdd-S2d)H", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 H u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10337,7 +10337,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 H u0 {1,S} 5 Cd u0 {2,D} """, @@ -10355,7 +10355,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} 4 H u0 {1,S} """, @@ -10378,7 +10378,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 H u0 {1,S} """, @@ -10402,9 +10402,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10425,7 +10425,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 C u0 {1,S} 4 C u0 {1,S} """, @@ -10443,7 +10443,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 Cd u0 {1,S} """, @@ -10462,7 +10462,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cb u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, @@ -10481,7 +10481,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cb u0 {1,S} 5 Cd u0 {2,D} """, @@ -10500,7 +10500,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cb u0 {1,S} 5 Cdd u0 {2,D} """, @@ -10514,15 +10514,15 @@ entry( index = -1, - label = "C=S-Cb(Cds-Cdd-Sd)", + label = "C=S-Cb(Cds-Cdd-S2d)", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cb u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10540,7 +10540,7 @@ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cb u0 {1,S} 6 C u0 {3,D} """, @@ -10558,7 +10558,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} """, @@ -10576,7 +10576,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} """, @@ -10594,7 +10594,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cd u0 {1,S} 4 Cd u0 {1,S} """, @@ -10614,7 +10614,7 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 [Cd,Cdd,CO] u0 {2,D} 6 [Cd,Cdd,CO] u0 {3,D} """, @@ -10634,7 +10634,7 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cdd u0 {2,D} 6 Cd u0 {3,D} """, @@ -10655,7 +10655,7 @@ 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Sd u0 {1,D} +5 S2d u0 {1,D} 6 Cd u0 {3,D} 7 C u0 {4,D} """, @@ -10669,16 +10669,16 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)(Cds-Cds)", + label = "C=S-(Cds-Cdd-S2d)(Cds-Cds)", group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Sd u0 {1,D} +5 S2d u0 {1,D} 6 Cd u0 {3,D} -7 Sd u0 {4,D} +7 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -10696,7 +10696,7 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cd u0 {2,D} 6 Cd u0 {3,D} """, @@ -10716,7 +10716,7 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 Cd u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cdd u0 {2,D} 6 Cdd u0 {3,D} """, @@ -10738,7 +10738,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Sd u0 {1,D} +6 S2d u0 {1,D} 7 C u0 {4,D} 8 C u0 {5,D} """, @@ -10752,7 +10752,7 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "C=S-(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * CS u0 {2,S} {3,S} {6,D} @@ -10760,9 +10760,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Sd u0 {1,D} -7 Sd u0 {4,D} -8 Sd u0 {5,D} +6 S2d u0 {1,D} +7 S2d u0 {4,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -10774,7 +10774,7 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd)", + label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-S2d)", group = """ 1 * CS u0 {2,S} {3,S} {6,D} @@ -10782,9 +10782,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Sd u0 {1,D} +6 S2d u0 {1,D} 7 C u0 {4,D} -8 Sd u0 {5,D} +8 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -10800,7 +10800,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} 4 Cd u0 {1,S} """, @@ -10819,7 +10819,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Ct u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, @@ -10838,7 +10838,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Ct u0 {1,S} 5 Cd u0 {2,D} """, @@ -10857,7 +10857,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Ct u0 {1,S} 5 Cdd u0 {2,D} """, @@ -10877,7 +10877,7 @@ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Ct u0 {1,S} 6 C u0 {3,D} """, @@ -10891,15 +10891,15 @@ entry( index = -1, - label = "C=S-Ct(Cds-Cdd-Sd)", + label = "C=S-Ct(Cds-Cdd-S2d)", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Ct u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10915,7 +10915,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} """, @@ -10933,7 +10933,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -10956,7 +10956,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cd u0 {1,S} 4 Cs u0 {1,S} """, @@ -10980,7 +10980,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cs u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, @@ -10999,7 +10999,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cs u0 {1,S} 5 Cd u0 {2,D} """, @@ -11018,7 +11018,7 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cs u0 {1,S} 5 Cdd u0 {2,D} """, @@ -11032,15 +11032,15 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)Cs", + label = "C=S-(Cds-Cdd-S2d)Cs", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cs u0 {1,S} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11058,7 +11058,7 @@ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cs u0 {1,S} 6 C u0 {3,D} """, @@ -11076,7 +11076,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} """, @@ -11099,7 +11099,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} """, @@ -11123,9 +11123,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11147,9 +11147,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11166,9 +11166,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cd u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11186,9 +11186,9 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cdd u0 {2,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11207,9 +11207,9 @@ 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {6,D} -5 Sd u0 {1,D} +5 S2d u0 {1,D} 6 C u0 {4,D} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11221,16 +11221,16 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)C=S", + label = "C=S-(Cds-Cdd-S2d)C=S", group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {6,D} -5 Sd u0 {1,D} -6 Sd u0 {4,D} -7 Sd u0 {3,D} +5 S2d u0 {1,D} +6 S2d u0 {4,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11248,9 +11248,9 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} -4 Sd u0 {1,D} +4 S2d u0 {1,D} 5 Cd u0 {2,D} -6 Sd u0 {3,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11268,9 +11268,9 @@ 1 * CS u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} -4 Sd u0 {1,D} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +4 S2d u0 {1,D} +5 S2d u0 {2,D} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11287,9 +11287,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} +3 S2d u0 {1,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11305,7 +11305,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -11328,8 +11328,8 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Ss u0 {1,S} +2 S2d u0 {1,D} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -11351,9 +11351,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 C u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = u'C=S-CsSs', shortDesc = u"""""", @@ -11369,9 +11369,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -11387,9 +11387,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -11401,13 +11401,13 @@ entry( index = -1, - label = "C=S-(Cds-Cd)Ss", + label = "C=S-(Cds-Cd)S2s", group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} -4 Ss u0 {1,S} +3 S2d u0 {1,D} +4 S2s u0 {1,S} 5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, @@ -11420,13 +11420,13 @@ entry( index = -1, - label = "C=S-(Cds-Cds)Ss", + label = "C=S-(Cds-Cds)S2s", group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} -4 Ss u0 {1,S} +3 S2d u0 {1,D} +4 S2s u0 {1,S} 5 Cd u0 {2,D} """, thermo = None, @@ -11439,13 +11439,13 @@ entry( index = -1, - label = "C=S-(Cds-Cdd)Ss", + label = "C=S-(Cds-Cdd)S2s", group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} -3 Sd u0 {1,D} -4 Ss u0 {1,S} +3 S2d u0 {1,D} +4 S2s u0 {1,S} 5 Cdd u0 {2,D} """, thermo = None, @@ -11458,14 +11458,14 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Cd)Ss", + label = "C=S-(Cds-Cdd-Cd)S2s", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} -5 Ss u0 {1,S} +4 S2d u0 {1,D} +5 S2s u0 {1,S} 6 C u0 {3,D} """, thermo = None, @@ -11478,15 +11478,15 @@ entry( index = -1, - label = "C=S-(Cds-Cdd-Sd)Ss", + label = "C=S-(Cds-Cdd-S2d)S2s", group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Sd u0 {1,D} -5 Ss u0 {1,S} -6 Sd u0 {3,D} +4 S2d u0 {1,D} +5 S2s u0 {1,S} +6 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -11502,9 +11502,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -11520,9 +11520,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11544,9 +11544,9 @@ """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Sd u0 {1,D} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +3 S2d u0 {1,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11562,8 +11562,8 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} +2 S2d u0 {1,D} +3 O2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -11585,8 +11585,8 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} +2 S2d u0 {1,D} +3 O2s u0 {1,S} 4 Cs u0 {1,S} """, thermo = ThermoData( @@ -11608,9 +11608,9 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +2 S2d u0 {1,D} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11869,7 +11869,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11915,7 +11915,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 N5d u0 {1,S} +2 N5dc u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11939,12 +11939,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 N5d u0 {1,S} {6,D} {7,S} +2 N5dc u0 {1,S} {6,D} {7,S} 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Os u0 {2,S} +6 O2d u0 {2,D} +7 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12041,7 +12041,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12062,7 +12062,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 N5d u0 {1,S} +2 N5dc u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} @@ -12086,12 +12086,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 N5d u0 {1,S} {6,D} {7,S} +2 N5dc u0 {1,S} {6,D} {7,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Os u0 {2,S} +6 O2d u0 {2,D} +7 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12238,7 +12238,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12259,7 +12259,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 N5d u0 {1,S} +2 N5dc u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -12283,12 +12283,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 N5d u0 {1,S} {6,D} {7,S} +2 N5dc u0 {1,S} {6,D} {7,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} -7 Os u0 {2,S} +6 O2d u0 {2,D} +7 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12333,8 +12333,8 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 N5d u0 {1,S} -3 N5d u0 {1,S} +2 N5dc u0 {1,S} +3 N5dc u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} """, @@ -12381,14 +12381,14 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 N5d u0 {1,S} {6,D} {7,S} -3 N5d u0 {1,S} {8,D} {9,S} +2 N5dc u0 {1,S} {6,D} {7,S} +3 N5dc u0 {1,S} {8,D} {9,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Os u0 {2,S} -8 Od u0 {3,D} -9 Os u0 {3,S} +6 O2d u0 {2,D} +7 O2s u0 {2,S} +8 O2d u0 {3,D} +9 O2s u0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12491,7 +12491,7 @@ entry( index = 334, - label = "Cs-(Cds-Od)HHH", + label = "Cs-(Cds-O2d)HHH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -12499,7 +12499,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12583,7 +12583,7 @@ entry( index = 338, - label = "Cs-(Cds-Cdd-Od)HHH", + label = "Cs-(Cds-Cdd-O2d)HHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -12592,7 +12592,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12611,7 +12611,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)HHH", + label = "Cs-(Cds-Cdd-S2d)HHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -12620,7 +12620,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -12759,7 +12759,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12780,7 +12780,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Os u0 {1,S} +2 O2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -12806,8 +12806,8 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Os u0 {1,S} -3 Os u0 {1,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12832,9 +12832,9 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Os u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -12856,8 +12856,8 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Os u0 {1,S} -3 Ss u0 {1,S} +2 O2s u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12880,9 +12880,9 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Os u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -12904,7 +12904,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -12928,8 +12928,8 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12952,9 +12952,9 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -13034,7 +13034,7 @@ entry( index = 348, - label = "Cs-(Cds-Od)CsHH", + label = "Cs-(Cds-O2d)CsHH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -13042,7 +13042,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13126,7 +13126,7 @@ entry( index = 352, - label = "Cs-(Cds-Cdd-Od)CsHH", + label = "Cs-(Cds-Cdd-O2d)CsHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -13135,7 +13135,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13152,7 +13152,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsHH", + label = "Cs-(Cds-Cdd-S2d)CsHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -13161,7 +13161,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -13239,7 +13239,7 @@ entry( index = 355, - label = "Cs-(Cds-Od)(Cds-Od)HH", + label = "Cs-(Cds-O2d)(Cds-O2d)HH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -13247,8 +13247,8 @@ 3 CO u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13267,7 +13267,7 @@ entry( index = 356, - label = "Cs-(Cds-Od)(Cds-Cd)HH", + label = "Cs-(Cds-O2d)(Cds-Cd)HH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -13276,7 +13276,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13295,7 +13295,7 @@ entry( index = 357, - label = "Cs-(Cds-Od)(Cds-Cds)HH", + label = "Cs-(Cds-O2d)(Cds-Cds)HH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -13304,7 +13304,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13321,7 +13321,7 @@ entry( index = 358, - label = "Cs-(Cds-Od)(Cds-Cdd)HH", + label = "Cs-(Cds-O2d)(Cds-Cdd)HH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -13330,9 +13330,9 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)HH', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)HH', shortDesc = u"""""", longDesc = u""" @@ -13342,7 +13342,7 @@ entry( index = 359, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)HH", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)HH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -13351,10 +13351,10 @@ 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsHH', + thermo = u'Cs-(Cds-Cdd-O2d)CsHH', shortDesc = u"""""", longDesc = u""" @@ -13364,7 +13364,7 @@ entry( index = 360, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)HH", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)HH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -13373,10 +13373,10 @@ 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)HH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" @@ -13454,7 +13454,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)HH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)HH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -13464,7 +13464,7 @@ 5 H u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -13519,7 +13519,7 @@ entry( index = 367, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)HH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -13529,8 +13529,8 @@ 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13547,7 +13547,7 @@ entry( index = 368, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)HH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -13557,7 +13557,7 @@ 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, thermo = u'Cs-Cd(CCO)HH', @@ -13570,7 +13570,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)HH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -13580,8 +13580,8 @@ 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -13593,7 +13593,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)HH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -13603,7 +13603,7 @@ 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -13649,7 +13649,7 @@ 5 H u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13736,7 +13736,7 @@ entry( index = 372, - label = "Cs-(Cds-Od)CtHH", + label = "Cs-(Cds-O2d)CtHH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -13744,7 +13744,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13826,7 +13826,7 @@ entry( index = 376, - label = "Cs-(Cds-Cdd-Od)CtHH", + label = "Cs-(Cds-Cdd-O2d)CtHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -13835,7 +13835,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-Cd(CCO)HH', shortDesc = u"""""", @@ -13847,7 +13847,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtHH", + label = "Cs-(Cds-Cdd-S2d)CtHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -13856,7 +13856,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -13956,7 +13956,7 @@ entry( index = 381, - label = "Cs-(Cds-Od)CbHH", + label = "Cs-(Cds-O2d)CbHH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -13964,7 +13964,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14046,7 +14046,7 @@ entry( index = 385, - label = "Cs-(Cds-Cdd-Od)CbHH", + label = "Cs-(Cds-Cdd-O2d)CbHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -14055,7 +14055,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-Cd(CCO)HH', shortDesc = u"""""", @@ -14067,7 +14067,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbHH", + label = "Cs-(Cds-Cdd-S2d)CbHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -14076,7 +14076,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -14165,7 +14165,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14185,7 +14185,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14211,7 +14211,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14232,7 +14232,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14253,7 +14253,7 @@ 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -14266,7 +14266,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)HH", + label = "Cs-C=S(Cds-Cdd-S2d)HH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -14275,8 +14275,8 @@ 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -14297,7 +14297,7 @@ 4 H u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14317,8 +14317,8 @@ 3 CS u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -14338,7 +14338,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14412,7 +14412,7 @@ entry( index = 392, - label = "Cs-(Cds-Od)CsCsH", + label = "Cs-(Cds-O2d)CsCsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -14420,7 +14420,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14504,7 +14504,7 @@ entry( index = 396, - label = "Cs-(Cds-Cdd-Od)CsCsH", + label = "Cs-(Cds-Cdd-O2d)CsCsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -14513,7 +14513,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14532,7 +14532,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsH", + label = "Cs-(Cds-Cdd-S2d)CsCsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -14541,7 +14541,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -14697,7 +14697,7 @@ entry( index = 401, - label = "Cs-(Cds-Od)(Cds-Od)CsH", + label = "Cs-(Cds-O2d)(Cds-O2d)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -14705,8 +14705,8 @@ 3 CO u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CsCsCsH', shortDesc = u"""""", @@ -14718,7 +14718,7 @@ entry( index = 402, - label = "Cs-(Cds-Od)(Cds-Cd)CsH", + label = "Cs-(Cds-O2d)(Cds-Cd)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -14727,7 +14727,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14746,7 +14746,7 @@ entry( index = 403, - label = "Cs-(Cds-Od)(Cds-Cds)CsH", + label = "Cs-(Cds-O2d)(Cds-Cds)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -14755,9 +14755,9 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsH', + thermo = u'Cs-(Cds-O2d)CsCsH', shortDesc = u"""""", longDesc = u""" @@ -14767,7 +14767,7 @@ entry( index = 404, - label = "Cs-(Cds-Od)(Cds-Cdd)CsH", + label = "Cs-(Cds-O2d)(Cds-Cdd)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -14776,9 +14776,9 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH', shortDesc = u"""""", longDesc = u""" @@ -14788,7 +14788,7 @@ entry( index = 405, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsH", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -14797,10 +14797,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsH', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsH', shortDesc = u"""""", longDesc = u""" @@ -14810,7 +14810,7 @@ entry( index = 406, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsH", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -14819,10 +14819,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" @@ -14900,7 +14900,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -14910,7 +14910,7 @@ 5 Cs u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -14965,7 +14965,7 @@ entry( index = 413, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -14975,8 +14975,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14995,7 +14995,7 @@ entry( index = 414, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -15005,7 +15005,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, thermo = u'Cs-CsCd(CCO)H', @@ -15018,7 +15018,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -15028,8 +15028,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -15041,7 +15041,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -15051,7 +15051,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -15097,7 +15097,7 @@ 5 Cs u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -15135,7 +15135,7 @@ entry( index = 417, - label = "Cs-(Cds-Od)CtCsH", + label = "Cs-(Cds-O2d)CtCsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15143,9 +15143,9 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" @@ -15220,7 +15220,7 @@ entry( index = 421, - label = "Cs-(Cds-Cdd-Od)CtCsH", + label = "Cs-(Cds-Cdd-O2d)CtCsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -15229,7 +15229,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CsCd(CCO)H', shortDesc = u"""""", @@ -15241,7 +15241,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsH", + label = "Cs-(Cds-Cdd-S2d)CtCsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -15250,7 +15250,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -15302,7 +15302,7 @@ entry( index = 424, - label = "Cs-(Cds-Od)CbCsH", + label = "Cs-(Cds-O2d)CbCsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15310,9 +15310,9 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" @@ -15387,7 +15387,7 @@ entry( index = 428, - label = "Cs-(Cds-Cdd-Od)CbCsH", + label = "Cs-(Cds-Cdd-O2d)CbCsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -15396,7 +15396,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CsCd(CCO)H', shortDesc = u"""""", @@ -15520,7 +15520,7 @@ entry( index = 434, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)H", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15528,9 +15528,9 @@ 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} -8 Od u0 {4,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, thermo = u'Cs-CsCsCsH', shortDesc = u"""""", @@ -15542,7 +15542,7 @@ entry( index = 435, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15551,10 +15551,10 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 C u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -15564,7 +15564,7 @@ entry( index = 436, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15573,10 +15573,10 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)CsH', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)CsH', shortDesc = u"""""", longDesc = u""" @@ -15586,7 +15586,7 @@ entry( index = 437, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15595,10 +15595,10 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cdd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" @@ -15608,7 +15608,7 @@ entry( index = 438, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -15617,11 +15617,11 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsH', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsH', shortDesc = u"""""", longDesc = u""" @@ -15631,7 +15631,7 @@ entry( index = 439, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -15640,11 +15640,11 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -15654,7 +15654,7 @@ entry( index = 440, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H", + label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15664,7 +15664,7 @@ 5 H u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -15683,7 +15683,7 @@ entry( index = 441, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15693,9 +15693,9 @@ 5 H u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsH', + thermo = u'Cs-(Cds-O2d)CsCsH', shortDesc = u"""""", longDesc = u""" @@ -15705,7 +15705,7 @@ entry( index = 442, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15715,9 +15715,9 @@ 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -15727,7 +15727,7 @@ entry( index = 443, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -15737,10 +15737,10 @@ 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} -9 Od u0 {5,D} +8 O2d u0 {3,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH', shortDesc = u"""""", longDesc = u""" @@ -15750,7 +15750,7 @@ entry( index = 444, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -15760,10 +15760,10 @@ 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} +8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -15773,7 +15773,7 @@ entry( index = 445, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -15783,9 +15783,9 @@ 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" @@ -15795,7 +15795,7 @@ entry( index = 446, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -15805,11 +15805,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', shortDesc = u"""""", longDesc = u""" @@ -15819,7 +15819,7 @@ entry( index = 447, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -15829,11 +15829,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -15843,7 +15843,7 @@ entry( index = 448, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -15853,11 +15853,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -15938,7 +15938,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)H", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -15949,7 +15949,7 @@ 6 H u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -16006,7 +16006,7 @@ entry( index = 455, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -16017,10 +16017,10 @@ 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', shortDesc = u"""""", longDesc = u""" @@ -16030,7 +16030,7 @@ entry( index = 456, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -16041,7 +16041,7 @@ 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, thermo = u'Cs-CdCd(CCO)H', @@ -16054,7 +16054,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -16065,8 +16065,8 @@ 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -16078,7 +16078,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -16089,7 +16089,7 @@ 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -16148,7 +16148,7 @@ entry( index = 459, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16159,9 +16159,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", @@ -16173,7 +16173,7 @@ entry( index = 460, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16184,11 +16184,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = u"""""", longDesc = u""" @@ -16198,7 +16198,7 @@ entry( index = 461, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16209,7 +16209,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -16223,7 +16223,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16234,9 +16234,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -16248,7 +16248,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16259,8 +16259,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -16273,7 +16273,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -16284,7 +16284,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 H u0 {1,S} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -16334,7 +16334,7 @@ 6 H u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -16372,7 +16372,7 @@ entry( index = 464, - label = "Cs-(Cds-Od)(Cds-Od)CtH", + label = "Cs-(Cds-O2d)(Cds-O2d)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -16380,10 +16380,10 @@ 3 CO u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -16393,7 +16393,7 @@ entry( index = 465, - label = "Cs-(Cds-Od)(Cds-Cd)CtH", + label = "Cs-(Cds-O2d)(Cds-Cd)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -16402,9 +16402,9 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" @@ -16414,7 +16414,7 @@ entry( index = 466, - label = "Cs-(Cds-Od)(Cds-Cds)CtH", + label = "Cs-(Cds-O2d)(Cds-Cds)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -16423,9 +16423,9 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -16435,7 +16435,7 @@ entry( index = 467, - label = "Cs-(Cds-Od)(Cds-Cdd)CtH", + label = "Cs-(Cds-O2d)(Cds-Cdd)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -16444,9 +16444,9 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtH', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH', shortDesc = u"""""", longDesc = u""" @@ -16456,7 +16456,7 @@ entry( index = 468, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtH", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -16465,10 +16465,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -16478,7 +16478,7 @@ entry( index = 469, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtH", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -16487,10 +16487,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" @@ -16568,7 +16568,7 @@ entry( index = 473, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -16578,7 +16578,7 @@ 5 Ct u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, thermo = u'Cs-CdCd(CCO)H', shortDesc = u"""""", @@ -16590,7 +16590,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -16600,7 +16600,7 @@ 5 Ct u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -16655,7 +16655,7 @@ entry( index = 476, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -16665,10 +16665,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = u"""""", longDesc = u""" @@ -16678,7 +16678,7 @@ entry( index = 477, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -16688,10 +16688,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" @@ -16701,7 +16701,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -16711,8 +16711,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -16724,7 +16724,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -16734,7 +16734,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -16789,7 +16789,7 @@ entry( index = 480, - label = "Cs-(Cds-Od)(Cds-Od)CbH", + label = "Cs-(Cds-O2d)(Cds-O2d)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -16797,10 +16797,10 @@ 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -16810,7 +16810,7 @@ entry( index = 481, - label = "Cs-(Cds-Od)(Cds-Cd)CbH", + label = "Cs-(Cds-O2d)(Cds-Cd)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -16819,9 +16819,9 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" @@ -16831,7 +16831,7 @@ entry( index = 482, - label = "Cs-(Cds-Od)(Cds-Cds)CbH", + label = "Cs-(Cds-O2d)(Cds-Cds)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -16840,9 +16840,9 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -16852,7 +16852,7 @@ entry( index = 483, - label = "Cs-(Cds-Od)(Cds-Cdd)CbH", + label = "Cs-(Cds-O2d)(Cds-Cdd)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -16861,9 +16861,9 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbH', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH', shortDesc = u"""""", longDesc = u""" @@ -16873,7 +16873,7 @@ entry( index = 484, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbH", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -16882,10 +16882,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -16895,7 +16895,7 @@ entry( index = 485, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbH", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -16904,10 +16904,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" @@ -16985,7 +16985,7 @@ entry( index = 489, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -16995,7 +16995,7 @@ 5 Cb u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, thermo = u'Cs-CdCd(CCO)H', shortDesc = u"""""", @@ -17007,7 +17007,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -17017,7 +17017,7 @@ 5 Cb u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -17072,7 +17072,7 @@ entry( index = 492, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -17082,10 +17082,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = u"""""", longDesc = u""" @@ -17095,7 +17095,7 @@ entry( index = 493, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -17105,10 +17105,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbH', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" @@ -17118,7 +17118,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -17128,8 +17128,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -17141,7 +17141,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -17151,7 +17151,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -17206,7 +17206,7 @@ entry( index = 496, - label = "Cs-CtCt(Cds-Od)H", + label = "Cs-CtCt(Cds-O2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -17214,9 +17214,9 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -17291,7 +17291,7 @@ entry( index = 500, - label = "Cs-CtCt(Cds-Cdd-Od)H", + label = "Cs-CtCt(Cds-Cdd-O2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17300,7 +17300,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CdCd(CCO)H', shortDesc = u"""""", @@ -17312,7 +17312,7 @@ entry( index = -1, - label = "Cs-CtCt(Cds-Cdd-Sd)H", + label = "Cs-CtCt(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17321,7 +17321,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17373,7 +17373,7 @@ entry( index = 503, - label = "Cs-CbCt(Cds-Od)H", + label = "Cs-CbCt(Cds-O2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -17381,9 +17381,9 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" @@ -17453,7 +17453,7 @@ entry( index = 507, - label = "Cs-CbCt(Cds-Cdd-Od)H", + label = "Cs-CbCt(Cds-Cdd-O2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17462,9 +17462,9 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" @@ -17474,7 +17474,7 @@ entry( index = -1, - label = "Cs-CbCt(Cds-Cdd-Sd)H", + label = "Cs-CbCt(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17483,7 +17483,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17535,7 +17535,7 @@ entry( index = 510, - label = "Cs-CbCb(Cds-Od)H", + label = "Cs-CbCb(Cds-O2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -17543,9 +17543,9 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" @@ -17615,7 +17615,7 @@ entry( index = 513, - label = "Cs-CbCb(Cds-Cdd-Od)H", + label = "Cs-CbCb(Cds-Cdd-O2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17624,7 +17624,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CdCd(CCO)H', shortDesc = u"""""", @@ -17636,7 +17636,7 @@ entry( index = -1, - label = "Cs-CbCb(Cds-Cdd-Sd)H", + label = "Cs-CbCb(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -17645,7 +17645,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17772,8 +17772,8 @@ 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17795,7 +17795,7 @@ 5 H u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17817,7 +17817,7 @@ 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17839,7 +17839,7 @@ 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -17852,7 +17852,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -17862,8 +17862,8 @@ 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -17885,7 +17885,7 @@ 5 H u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17907,7 +17907,7 @@ 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17929,7 +17929,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -17943,7 +17943,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -17953,9 +17953,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -17967,7 +17967,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -17977,8 +17977,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -18000,7 +18000,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18021,7 +18021,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18033,7 +18033,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtH", + label = "Cs-C=S(Cds-Cdd-S2d)CtH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -18042,8 +18042,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18064,7 +18064,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -18086,7 +18086,7 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18106,8 +18106,8 @@ 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18127,7 +18127,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18147,8 +18147,8 @@ 3 CS u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18169,7 +18169,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18190,7 +18190,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18211,7 +18211,7 @@ 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18223,7 +18223,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbH", + label = "Cs-C=S(Cds-Cdd-S2d)CbH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -18232,8 +18232,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18254,7 +18254,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -18276,7 +18276,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18297,7 +18297,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18318,7 +18318,7 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18339,7 +18339,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -18352,7 +18352,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsH", + label = "Cs-C=S(Cds-Cdd-S2d)CsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -18361,8 +18361,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18382,7 +18382,7 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18402,9 +18402,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18424,7 +18424,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -18449,7 +18449,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18469,7 +18469,7 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18490,8 +18490,8 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18512,8 +18512,8 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18534,8 +18534,8 @@ 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18547,7 +18547,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)H", + label = "Cs-C=SC=S(Cds-Cdd-S2d)H", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -18556,9 +18556,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -18579,8 +18579,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -18655,7 +18655,7 @@ entry( index = 522, - label = "Cs-(Cds-Od)CsCsCs", + label = "Cs-(Cds-O2d)CsCsCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -18663,7 +18663,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -18747,7 +18747,7 @@ entry( index = 526, - label = "Cs-(Cds-Cdd-Od)CsCsCs", + label = "Cs-(Cds-Cdd-O2d)CsCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -18756,7 +18756,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -18775,7 +18775,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsCs", + label = "Cs-(Cds-Cdd-S2d)CsCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -18784,7 +18784,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18935,7 +18935,7 @@ entry( index = 531, - label = "Cs-(Cds-Od)(Cds-Od)CsCs", + label = "Cs-(Cds-O2d)(Cds-O2d)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -18943,8 +18943,8 @@ 3 CO u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -18963,7 +18963,7 @@ entry( index = 532, - label = "Cs-(Cds-Od)(Cds-Cd)CsCs", + label = "Cs-(Cds-O2d)(Cds-Cd)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -18972,7 +18972,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -18991,7 +18991,7 @@ entry( index = 533, - label = "Cs-(Cds-Od)(Cds-Cds)CsCs", + label = "Cs-(Cds-O2d)(Cds-Cds)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19000,9 +19000,9 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsCs', + thermo = u'Cs-(Cds-O2d)CsCsCs', shortDesc = u"""""", longDesc = u""" @@ -19012,7 +19012,7 @@ entry( index = 534, - label = "Cs-(Cds-Od)(Cds-Cdd)CsCs", + label = "Cs-(Cds-O2d)(Cds-Cdd)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19021,9 +19021,9 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs', shortDesc = u"""""", longDesc = u""" @@ -19033,7 +19033,7 @@ entry( index = 535, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsCs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -19042,10 +19042,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = u"""""", longDesc = u""" @@ -19055,7 +19055,7 @@ entry( index = 536, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -19064,10 +19064,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" @@ -19145,7 +19145,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -19155,7 +19155,7 @@ 5 Cs u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -19210,7 +19210,7 @@ entry( index = 543, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -19220,8 +19220,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 Cs u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -19238,7 +19238,7 @@ entry( index = 544, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -19248,7 +19248,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 Cs u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, thermo = u'Cs-CsCsCd(CCO)', @@ -19261,7 +19261,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -19271,8 +19271,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -19284,7 +19284,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -19294,7 +19294,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -19340,7 +19340,7 @@ 5 Cs u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -19378,7 +19378,7 @@ entry( index = 547, - label = "Cs-(Cds-Od)CtCsCs", + label = "Cs-(Cds-O2d)CtCsCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19386,9 +19386,9 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" @@ -19463,7 +19463,7 @@ entry( index = 551, - label = "Cs-(Cds-Cdd-Od)CtCsCs", + label = "Cs-(Cds-Cdd-O2d)CtCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -19472,7 +19472,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CsCsCd(CCO)', shortDesc = u"""""", @@ -19484,7 +19484,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsCs", + label = "Cs-(Cds-Cdd-S2d)CtCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -19493,7 +19493,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -19545,7 +19545,7 @@ entry( index = 554, - label = "Cs-(Cds-Od)CbCsCs", + label = "Cs-(Cds-O2d)CbCsCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19553,9 +19553,9 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" @@ -19630,7 +19630,7 @@ entry( index = 558, - label = "Cs-(Cds-Cdd-Od)CbCsCs", + label = "Cs-(Cds-Cdd-O2d)CbCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -19639,7 +19639,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CsCsCd(CCO)', shortDesc = u"""""", @@ -19651,7 +19651,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCsCs", + label = "Cs-(Cds-Cdd-S2d)CbCsCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -19660,7 +19660,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -19810,7 +19810,7 @@ entry( index = 564, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19818,9 +19818,9 @@ 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cs u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} -8 Od u0 {4,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, thermo = u'Cs-CsCsCsCs', shortDesc = u"""""", @@ -19832,7 +19832,7 @@ entry( index = 565, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19841,8 +19841,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 C u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -19861,7 +19861,7 @@ entry( index = 566, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19870,10 +19870,10 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 Cd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)CsCs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -19883,7 +19883,7 @@ entry( index = 567, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19892,10 +19892,10 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 Cdd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" @@ -19905,7 +19905,7 @@ entry( index = 568, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -19914,11 +19914,11 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = u"""""", longDesc = u""" @@ -19928,7 +19928,7 @@ entry( index = 569, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -19937,11 +19937,11 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -19951,7 +19951,7 @@ entry( index = 570, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs", + label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19961,9 +19961,9 @@ 5 Cs u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -19973,7 +19973,7 @@ entry( index = 571, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -19983,9 +19983,9 @@ 5 Cs u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsCs', + thermo = u'Cs-(Cds-O2d)CsCsCs', shortDesc = u"""""", longDesc = u""" @@ -19995,7 +19995,7 @@ entry( index = 572, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -20005,9 +20005,9 @@ 5 Cs u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -20017,7 +20017,7 @@ entry( index = 573, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -20027,10 +20027,10 @@ 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} -9 Od u0 {5,D} +8 O2d u0 {3,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -20040,7 +20040,7 @@ entry( index = 574, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -20050,10 +20050,10 @@ 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} +8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -20063,7 +20063,7 @@ entry( index = 575, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -20073,9 +20073,9 @@ 5 Cs u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" @@ -20085,7 +20085,7 @@ entry( index = 576, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20095,11 +20095,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -20109,7 +20109,7 @@ entry( index = 577, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20119,11 +20119,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -20133,7 +20133,7 @@ entry( index = 578, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20143,11 +20143,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -20228,7 +20228,7 @@ entry( index = 582, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -20239,9 +20239,9 @@ 6 Cs u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = u"""""", longDesc = u""" @@ -20251,7 +20251,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cs", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -20262,7 +20262,7 @@ 6 Cs u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -20319,7 +20319,7 @@ entry( index = 585, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20330,10 +20330,10 @@ 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -20343,7 +20343,7 @@ entry( index = 586, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20354,10 +20354,10 @@ 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -20367,7 +20367,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20378,8 +20378,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -20391,7 +20391,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -20402,7 +20402,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -20461,7 +20461,7 @@ entry( index = 589, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20472,9 +20472,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs', shortDesc = u"""""", @@ -20486,7 +20486,7 @@ entry( index = 590, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20497,11 +20497,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -20511,7 +20511,7 @@ entry( index = 591, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20522,11 +20522,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -20536,7 +20536,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20547,9 +20547,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -20561,7 +20561,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20572,8 +20572,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -20586,7 +20586,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -20597,7 +20597,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cs u0 {1,S} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -20655,7 +20655,7 @@ entry( index = 594, - label = "Cs-(Cds-Od)(Cds-Od)CtCs", + label = "Cs-(Cds-O2d)(Cds-O2d)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -20663,10 +20663,10 @@ 3 CO u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -20676,7 +20676,7 @@ entry( index = 595, - label = "Cs-(Cds-Od)(Cds-Cd)CtCs", + label = "Cs-(Cds-O2d)(Cds-Cd)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -20685,9 +20685,9 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" @@ -20697,7 +20697,7 @@ entry( index = 596, - label = "Cs-(Cds-Od)(Cds-Cds)CtCs", + label = "Cs-(Cds-O2d)(Cds-Cds)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -20706,9 +20706,9 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -20718,7 +20718,7 @@ entry( index = 597, - label = "Cs-(Cds-Od)(Cds-Cdd)CtCs", + label = "Cs-(Cds-O2d)(Cds-Cdd)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -20727,9 +20727,9 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs', shortDesc = u"""""", longDesc = u""" @@ -20739,7 +20739,7 @@ entry( index = 598, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtCs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -20748,10 +20748,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -20761,7 +20761,7 @@ entry( index = 599, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -20770,10 +20770,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" @@ -20846,7 +20846,7 @@ entry( index = 603, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -20856,9 +20856,9 @@ 5 Ct u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -20868,7 +20868,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -20878,7 +20878,7 @@ 5 Ct u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -20933,7 +20933,7 @@ entry( index = 606, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -20943,10 +20943,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Cs u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -20956,7 +20956,7 @@ entry( index = 607, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -20966,10 +20966,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Cs u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" @@ -20979,7 +20979,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -20989,8 +20989,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -21002,7 +21002,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -21012,7 +21012,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -21067,7 +21067,7 @@ entry( index = 610, - label = "Cs-(Cds-Od)(Cds-Od)CbCs", + label = "Cs-(Cds-O2d)(Cds-O2d)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -21075,10 +21075,10 @@ 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -21088,7 +21088,7 @@ entry( index = 611, - label = "Cs-(Cds-Od)(Cds-Cd)CbCs", + label = "Cs-(Cds-O2d)(Cds-Cd)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -21097,9 +21097,9 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" @@ -21109,7 +21109,7 @@ entry( index = 612, - label = "Cs-(Cds-Od)(Cds-Cds)CbCs", + label = "Cs-(Cds-O2d)(Cds-Cds)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -21118,9 +21118,9 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -21130,7 +21130,7 @@ entry( index = 613, - label = "Cs-(Cds-Od)(Cds-Cdd)CbCs", + label = "Cs-(Cds-O2d)(Cds-Cdd)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -21139,9 +21139,9 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs', shortDesc = u"""""", longDesc = u""" @@ -21151,7 +21151,7 @@ entry( index = 614, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -21160,10 +21160,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -21173,7 +21173,7 @@ entry( index = 615, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -21182,10 +21182,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" @@ -21258,7 +21258,7 @@ entry( index = 619, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -21268,9 +21268,9 @@ 5 Cb u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -21280,7 +21280,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -21290,7 +21290,7 @@ 5 Cb u0 {1,S} 6 Cs u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -21345,7 +21345,7 @@ entry( index = 622, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -21355,10 +21355,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cs u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -21368,7 +21368,7 @@ entry( index = 623, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -21378,10 +21378,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cs u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" @@ -21391,7 +21391,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -21401,8 +21401,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -21414,7 +21414,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -21424,7 +21424,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cs u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -21479,7 +21479,7 @@ entry( index = 626, - label = "Cs-(Cds-Od)CtCtCs", + label = "Cs-(Cds-O2d)CtCtCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -21487,9 +21487,9 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -21564,7 +21564,7 @@ entry( index = 630, - label = "Cs-(Cds-Cdd-Od)CtCtCs", + label = "Cs-(Cds-Cdd-O2d)CtCtCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21573,9 +21573,9 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -21585,7 +21585,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtCs", + label = "Cs-(Cds-Cdd-S2d)CtCtCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21594,7 +21594,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21646,7 +21646,7 @@ entry( index = 633, - label = "Cs-(Cds-Od)CbCtCs", + label = "Cs-(Cds-O2d)CbCtCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -21654,9 +21654,9 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" @@ -21731,7 +21731,7 @@ entry( index = 637, - label = "Cs-(Cds-Cdd-Od)CbCtCs", + label = "Cs-(Cds-Cdd-O2d)CbCtCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21740,9 +21740,9 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" @@ -21752,7 +21752,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtCs", + label = "Cs-(Cds-Cdd-S2d)CbCtCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21761,7 +21761,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21818,7 +21818,7 @@ entry( index = 640, - label = "Cs-(Cds-Od)CbCbCs", + label = "Cs-(Cds-O2d)CbCbCs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -21826,9 +21826,9 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" @@ -21903,7 +21903,7 @@ entry( index = 644, - label = "Cs-(Cds-Cdd-Od)CbCbCs", + label = "Cs-(Cds-Cdd-O2d)CbCbCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21912,9 +21912,9 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -21924,7 +21924,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCs", + label = "Cs-(Cds-Cdd-S2d)CbCbCs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -21933,7 +21933,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -22081,7 +22081,7 @@ entry( index = 651, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22089,10 +22089,10 @@ 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} -6 Od u0 {2,D} -7 Od u0 {3,D} -8 Od u0 {4,D} -9 Od u0 {5,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, thermo = u'Cs-CsCsCsCs', shortDesc = u"""""", @@ -22104,7 +22104,7 @@ entry( index = 652, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22113,11 +22113,11 @@ 4 CO u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 C u0 {5,D} -7 Od u0 {2,D} -8 Od u0 {3,D} -9 Od u0 {4,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} +9 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22127,7 +22127,7 @@ entry( index = 653, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22136,11 +22136,11 @@ 4 CO u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 Cd u0 {5,D} -7 Od u0 {2,D} -8 Od u0 {3,D} -9 Od u0 {4,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} +9 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -22150,7 +22150,7 @@ entry( index = 654, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22159,11 +22159,11 @@ 4 CO u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 Cdd u0 {5,D} -7 Od u0 {2,D} -8 Od u0 {3,D} -9 Od u0 {4,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} +9 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -22173,7 +22173,7 @@ entry( index = 655, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22182,12 +22182,12 @@ 4 CO u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Od u0 {3,D} -8 Od u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = u"""""", longDesc = u""" @@ -22197,7 +22197,7 @@ entry( index = 656, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22206,12 +22206,12 @@ 4 CO u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Od u0 {3,D} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22221,7 +22221,7 @@ entry( index = 657, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)(Cds-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22231,8 +22231,8 @@ 5 Cd u0 {1,S} {7,D} 6 C u0 {4,D} 7 C u0 {5,D} -8 Od u0 {2,D} -9 Od u0 {3,D} +8 O2d u0 {2,D} +9 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -22251,7 +22251,7 @@ entry( index = 658, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22261,10 +22261,10 @@ 5 Cd u0 {1,S} {7,D} 6 Cd u0 {4,D} 7 Cd u0 {5,D} -8 Od u0 {2,D} -9 Od u0 {3,D} +8 O2d u0 {2,D} +9 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)CsCs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -22274,7 +22274,7 @@ entry( index = 659, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cds)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22284,10 +22284,10 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {4,D} 7 Cd u0 {5,D} -8 Od u0 {2,D} -9 Od u0 {3,D} +8 O2d u0 {2,D} +9 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22297,7 +22297,7 @@ entry( index = 660, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22307,11 +22307,11 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {5,D} -8 Od u0 {3,D} -9 Od u0 {4,D} -10 Od u0 {6,D} +8 O2d u0 {3,D} +9 O2d u0 {4,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -22321,7 +22321,7 @@ entry( index = 661, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22331,11 +22331,11 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {5,D} -8 Od u0 {3,D} -9 Od u0 {4,D} +8 O2d u0 {3,D} +9 O2d u0 {4,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22345,7 +22345,7 @@ entry( index = 662, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22355,10 +22355,10 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {4,D} 7 Cdd u0 {5,D} -8 Od u0 {2,D} -9 Od u0 {3,D} +8 O2d u0 {2,D} +9 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -22368,7 +22368,7 @@ entry( index = 663, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22378,12 +22378,12 @@ 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Od u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -22393,7 +22393,7 @@ entry( index = 664, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22403,12 +22403,12 @@ 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Od u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22418,7 +22418,7 @@ entry( index = 665, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22428,12 +22428,12 @@ 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22443,7 +22443,7 @@ entry( index = 666, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd)", + label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)(Cds-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22454,9 +22454,9 @@ 6 C u0 {3,D} 7 C u0 {4,D} 8 C u0 {5,D} -9 Od u0 {2,D} +9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22466,7 +22466,7 @@ entry( index = 667, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22477,9 +22477,9 @@ 6 Cd u0 {3,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Od u0 {2,D} +9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsCs', + thermo = u'Cs-(Cds-O2d)CsCsCs', shortDesc = u"""""", longDesc = u""" @@ -22489,7 +22489,7 @@ entry( index = 668, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22500,9 +22500,9 @@ 6 Cd u0 {3,D} 7 Cd u0 {4,D} 8 Cdd u0 {5,D} -9 Od u0 {2,D} +9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -22512,7 +22512,7 @@ entry( index = 669, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22523,10 +22523,10 @@ 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Od u0 {3,D} -10 Od u0 {6,D} +9 O2d u0 {3,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -22536,7 +22536,7 @@ entry( index = 670, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22547,10 +22547,10 @@ 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Od u0 {3,D} +9 O2d u0 {3,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22560,7 +22560,7 @@ entry( index = 671, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22571,9 +22571,9 @@ 6 Cd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} -9 Od u0 {2,D} +9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -22583,7 +22583,7 @@ entry( index = 672, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22594,11 +22594,11 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Od u0 {4,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +9 O2d u0 {4,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -22608,7 +22608,7 @@ entry( index = 673, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22619,11 +22619,11 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Od u0 {4,D} -10 Od u0 {6,D} +9 O2d u0 {4,D} +10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -22633,7 +22633,7 @@ entry( index = 674, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22644,11 +22644,11 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Od u0 {4,D} +9 O2d u0 {4,D} 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22658,7 +22658,7 @@ entry( index = 675, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22669,9 +22669,9 @@ 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} -9 Od u0 {2,D} +9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" @@ -22681,7 +22681,7 @@ entry( index = 676, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22692,12 +22692,12 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Od u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} -12 Od u0 {8,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} +12 O2d u0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -22707,7 +22707,7 @@ entry( index = 677, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22718,12 +22718,12 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Od u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -22733,7 +22733,7 @@ entry( index = 678, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22744,12 +22744,12 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -22759,7 +22759,7 @@ entry( index = 679, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22770,12 +22770,12 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -22854,7 +22854,7 @@ entry( index = 683, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22866,9 +22866,9 @@ 7 Cd u0 {3,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Od u0 {6,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = u"""""", longDesc = u""" @@ -22878,7 +22878,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22890,7 +22890,7 @@ 7 Cd u0 {3,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -22949,7 +22949,7 @@ entry( index = 686, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22961,10 +22961,10 @@ 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = u"""""", longDesc = u""" @@ -22974,7 +22974,7 @@ entry( index = 687, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -22986,10 +22986,10 @@ 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Od u0 {6,D} +10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -22999,7 +22999,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23011,8 +23011,8 @@ 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -23024,7 +23024,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23036,7 +23036,7 @@ 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {4,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -23097,7 +23097,7 @@ entry( index = 690, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23109,11 +23109,11 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} -12 Od u0 {8,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} +12 O2d u0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = u"""""", longDesc = u""" @@ -23123,7 +23123,7 @@ entry( index = 691, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23135,11 +23135,11 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -23149,7 +23149,7 @@ entry( index = 692, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23161,11 +23161,11 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Od u0 {6,D} +10 O2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -23175,7 +23175,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23187,9 +23187,9 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} -12 Sd u0 {8,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} +12 S2d u0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -23201,7 +23201,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23213,8 +23213,8 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} 12 C u0 {8,D} """, thermo = None, @@ -23227,7 +23227,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23239,7 +23239,7 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cd u0 {5,D} -10 Sd u0 {6,D} +10 S2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} """, @@ -23302,7 +23302,7 @@ entry( index = 695, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23314,10 +23314,10 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Od u0 {6,D} -11 Od u0 {7,D} -12 Od u0 {8,D} -13 Od u0 {9,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} +12 O2d u0 {8,D} +13 O2d u0 {9,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", @@ -23329,7 +23329,7 @@ entry( index = 696, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23341,12 +23341,12 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Od u0 {6,D} -11 Od u0 {7,D} -12 Od u0 {8,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} +12 O2d u0 {8,D} 13 C u0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -23356,7 +23356,7 @@ entry( index = 697, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23368,12 +23368,12 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} 12 C u0 {8,D} 13 C u0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -23383,7 +23383,7 @@ entry( index = 698, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23395,12 +23395,12 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Od u0 {6,D} +10 O2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} 13 C u0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -23410,7 +23410,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23422,10 +23422,10 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} -12 Sd u0 {8,D} -13 Sd u0 {9,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} +12 S2d u0 {8,D} +13 S2d u0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -23437,7 +23437,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23449,9 +23449,9 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} -12 Sd u0 {8,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} +12 S2d u0 {8,D} 13 C u0 {9,D} """, thermo = None, @@ -23464,7 +23464,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23476,8 +23476,8 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} 12 C u0 {8,D} 13 C u0 {9,D} """, @@ -23491,7 +23491,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23503,7 +23503,7 @@ 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} 9 Cdd u0 {5,D} {13,D} -10 Sd u0 {6,D} +10 S2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} 13 C u0 {9,D} @@ -23564,7 +23564,7 @@ entry( index = 701, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23572,11 +23572,11 @@ 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Ct u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} -8 Od u0 {4,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -23586,7 +23586,7 @@ entry( index = 702, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23595,10 +23595,10 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 C u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -23608,7 +23608,7 @@ entry( index = 703, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23617,10 +23617,10 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -23630,7 +23630,7 @@ entry( index = 704, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23639,10 +23639,10 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cdd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" @@ -23652,7 +23652,7 @@ entry( index = 705, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -23661,11 +23661,11 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -23675,7 +23675,7 @@ entry( index = 706, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -23684,11 +23684,11 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -23698,7 +23698,7 @@ entry( index = 707, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct", + label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23708,9 +23708,9 @@ 5 Ct u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -23720,7 +23720,7 @@ entry( index = 708, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23730,9 +23730,9 @@ 5 Ct u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -23742,7 +23742,7 @@ entry( index = 709, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23752,9 +23752,9 @@ 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -23764,7 +23764,7 @@ entry( index = 710, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -23774,10 +23774,10 @@ 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} -9 Od u0 {5,D} +8 O2d u0 {3,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -23787,7 +23787,7 @@ entry( index = 711, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -23797,10 +23797,10 @@ 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} +8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -23810,7 +23810,7 @@ entry( index = 712, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -23820,9 +23820,9 @@ 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" @@ -23832,7 +23832,7 @@ entry( index = 713, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -23842,11 +23842,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -23856,7 +23856,7 @@ entry( index = 714, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -23866,11 +23866,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -23880,7 +23880,7 @@ entry( index = 715, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -23890,11 +23890,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -23970,7 +23970,7 @@ entry( index = 719, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -23981,9 +23981,9 @@ 6 Ct u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -23993,7 +23993,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24004,7 +24004,7 @@ 6 Ct u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24061,7 +24061,7 @@ entry( index = 722, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24072,10 +24072,10 @@ 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -24085,7 +24085,7 @@ entry( index = 723, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24096,10 +24096,10 @@ 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = u"""""", longDesc = u""" @@ -24109,7 +24109,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24120,8 +24120,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -24133,7 +24133,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24144,7 +24144,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -24203,7 +24203,7 @@ entry( index = 726, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24214,11 +24214,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -24228,7 +24228,7 @@ entry( index = 727, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24239,11 +24239,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', shortDesc = u"""""", longDesc = u""" @@ -24253,7 +24253,7 @@ entry( index = 728, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24264,11 +24264,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = u"""""", longDesc = u""" @@ -24278,7 +24278,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24289,9 +24289,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -24303,7 +24303,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24314,8 +24314,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -24328,7 +24328,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -24339,7 +24339,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Ct u0 {1,S} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -24397,7 +24397,7 @@ entry( index = 731, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -24405,11 +24405,11 @@ 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cb u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} -8 Od u0 {4,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -24419,7 +24419,7 @@ entry( index = 732, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -24428,10 +24428,10 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 C u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -24441,7 +24441,7 @@ entry( index = 733, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -24450,10 +24450,10 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -24463,7 +24463,7 @@ entry( index = 734, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -24472,10 +24472,10 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cdd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" @@ -24485,7 +24485,7 @@ entry( index = 735, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24494,11 +24494,11 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -24508,7 +24508,7 @@ entry( index = 736, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24517,11 +24517,11 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -24531,7 +24531,7 @@ entry( index = 737, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb", + label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -24541,9 +24541,9 @@ 5 Cb u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -24553,7 +24553,7 @@ entry( index = 738, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -24563,9 +24563,9 @@ 5 Cb u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -24575,7 +24575,7 @@ entry( index = 739, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -24585,9 +24585,9 @@ 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -24597,7 +24597,7 @@ entry( index = 740, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24607,10 +24607,10 @@ 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} -9 Od u0 {5,D} +8 O2d u0 {3,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -24620,7 +24620,7 @@ entry( index = 741, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24630,10 +24630,10 @@ 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} +8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -24643,7 +24643,7 @@ entry( index = 742, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -24653,9 +24653,9 @@ 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" @@ -24665,7 +24665,7 @@ entry( index = 743, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24675,11 +24675,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -24689,7 +24689,7 @@ entry( index = 744, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24699,11 +24699,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -24713,7 +24713,7 @@ entry( index = 745, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24723,11 +24723,11 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" @@ -24803,7 +24803,7 @@ entry( index = 749, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24814,9 +24814,9 @@ 6 Cb u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -24826,7 +24826,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cb", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -24837,7 +24837,7 @@ 6 Cb u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24894,7 +24894,7 @@ entry( index = 752, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24905,10 +24905,10 @@ 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -24918,7 +24918,7 @@ entry( index = 753, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24929,10 +24929,10 @@ 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', shortDesc = u"""""", longDesc = u""" @@ -24942,7 +24942,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24953,8 +24953,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -24966,7 +24966,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -24977,7 +24977,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -25036,7 +25036,7 @@ entry( index = 756, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25047,11 +25047,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -25061,7 +25061,7 @@ entry( index = 757, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25072,11 +25072,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb', shortDesc = u"""""", longDesc = u""" @@ -25086,7 +25086,7 @@ entry( index = 758, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25097,11 +25097,11 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', shortDesc = u"""""", longDesc = u""" @@ -25111,7 +25111,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25122,9 +25122,9 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -25136,7 +25136,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25147,8 +25147,8 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -25161,7 +25161,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -25172,7 +25172,7 @@ 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} 8 Cb u0 {1,S} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -25230,7 +25230,7 @@ entry( index = 761, - label = "Cs-(Cds-Od)(Cds-Od)CtCt", + label = "Cs-(Cds-O2d)(Cds-O2d)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -25238,10 +25238,10 @@ 3 CO u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -25251,7 +25251,7 @@ entry( index = 762, - label = "Cs-(Cds-Od)(Cds-Cd)CtCt", + label = "Cs-(Cds-O2d)(Cds-Cd)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -25260,9 +25260,9 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" @@ -25272,7 +25272,7 @@ entry( index = 763, - label = "Cs-(Cds-Od)(Cds-Cds)CtCt", + label = "Cs-(Cds-O2d)(Cds-Cds)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -25281,9 +25281,9 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -25293,7 +25293,7 @@ entry( index = 764, - label = "Cs-(Cds-Od)(Cds-Cdd)CtCt", + label = "Cs-(Cds-O2d)(Cds-Cdd)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -25302,9 +25302,9 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt', shortDesc = u"""""", longDesc = u""" @@ -25314,7 +25314,7 @@ entry( index = 765, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtCt", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25323,10 +25323,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -25336,7 +25336,7 @@ entry( index = 766, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25345,10 +25345,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" @@ -25426,7 +25426,7 @@ entry( index = 770, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25436,9 +25436,9 @@ 5 Ct u0 {1,S} 6 Ct u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -25448,7 +25448,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25458,7 +25458,7 @@ 5 Ct u0 {1,S} 6 Ct u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -25513,7 +25513,7 @@ entry( index = 773, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25523,10 +25523,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Ct u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -25536,7 +25536,7 @@ entry( index = 774, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25546,10 +25546,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Ct u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" @@ -25559,7 +25559,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25569,8 +25569,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Ct u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -25582,7 +25582,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25592,7 +25592,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} 7 Ct u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -25647,7 +25647,7 @@ entry( index = 777, - label = "Cs-(Cds-Od)(Cds-Od)CbCt", + label = "Cs-(Cds-O2d)(Cds-O2d)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -25655,10 +25655,10 @@ 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -25668,7 +25668,7 @@ entry( index = 778, - label = "Cs-(Cds-Od)(Cds-Cd)CbCt", + label = "Cs-(Cds-O2d)(Cds-Cd)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -25677,9 +25677,9 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" @@ -25689,7 +25689,7 @@ entry( index = 779, - label = "Cs-(Cds-Od)(Cds-Cds)CbCt", + label = "Cs-(Cds-O2d)(Cds-Cds)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -25698,9 +25698,9 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -25710,7 +25710,7 @@ entry( index = 780, - label = "Cs-(Cds-Od)(Cds-Cdd)CbCt", + label = "Cs-(Cds-O2d)(Cds-Cdd)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -25719,9 +25719,9 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt', shortDesc = u"""""", longDesc = u""" @@ -25731,7 +25731,7 @@ entry( index = 781, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCt", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25740,10 +25740,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -25753,7 +25753,7 @@ entry( index = 782, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25762,10 +25762,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" @@ -25843,7 +25843,7 @@ entry( index = 786, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25853,9 +25853,9 @@ 5 Cb u0 {1,S} 6 Ct u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = u"""""", longDesc = u""" @@ -25865,7 +25865,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -25875,7 +25875,7 @@ 5 Cb u0 {1,S} 6 Ct u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -25930,7 +25930,7 @@ entry( index = 789, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25940,10 +25940,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Ct u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', shortDesc = u"""""", longDesc = u""" @@ -25953,7 +25953,7 @@ entry( index = 790, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25963,10 +25963,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Ct u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" @@ -25976,7 +25976,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -25986,8 +25986,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Ct u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -25999,7 +25999,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -26009,7 +26009,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Ct u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -26064,7 +26064,7 @@ entry( index = 793, - label = "Cs-(Cds-Od)(Cds-Od)CbCb", + label = "Cs-(Cds-O2d)(Cds-O2d)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -26072,10 +26072,10 @@ 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -26085,7 +26085,7 @@ entry( index = 794, - label = "Cs-(Cds-Od)(Cds-Cd)CbCb", + label = "Cs-(Cds-O2d)(Cds-Cd)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -26094,9 +26094,9 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCb', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" @@ -26106,7 +26106,7 @@ entry( index = 795, - label = "Cs-(Cds-Od)(Cds-Cds)CbCb", + label = "Cs-(Cds-O2d)(Cds-Cds)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -26115,9 +26115,9 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -26127,7 +26127,7 @@ entry( index = 796, - label = "Cs-(Cds-Od)(Cds-Cdd)CbCb", + label = "Cs-(Cds-O2d)(Cds-Cdd)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -26136,9 +26136,9 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb', shortDesc = u"""""", longDesc = u""" @@ -26148,7 +26148,7 @@ entry( index = 797, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCb", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -26157,10 +26157,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -26170,7 +26170,7 @@ entry( index = 798, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -26179,10 +26179,10 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCb', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" @@ -26260,7 +26260,7 @@ entry( index = 802, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -26270,9 +26270,9 @@ 5 Cb u0 {1,S} 6 Cb u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -26282,7 +26282,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -26292,7 +26292,7 @@ 5 Cb u0 {1,S} 6 Cb u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -26347,7 +26347,7 @@ entry( index = 805, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -26357,10 +26357,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cb u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -26370,7 +26370,7 @@ entry( index = 806, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -26380,10 +26380,10 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cb u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" @@ -26393,7 +26393,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -26403,8 +26403,8 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cb u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -26416,7 +26416,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -26426,7 +26426,7 @@ 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} 7 Cb u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -26481,7 +26481,7 @@ entry( index = 809, - label = "Cs-(Cds-Od)CtCtCt", + label = "Cs-(Cds-O2d)CtCtCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -26489,9 +26489,9 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -26561,7 +26561,7 @@ entry( index = 812, - label = "Cs-(Cds-Cdd-Od)CtCtCt", + label = "Cs-(Cds-Cdd-O2d)CtCtCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26570,9 +26570,9 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -26582,7 +26582,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtCt", + label = "Cs-(Cds-Cdd-S2d)CtCtCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26591,7 +26591,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -26643,7 +26643,7 @@ entry( index = 815, - label = "Cs-(Cds-Od)CbCtCt", + label = "Cs-(Cds-O2d)CbCtCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -26651,9 +26651,9 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" @@ -26723,7 +26723,7 @@ entry( index = 819, - label = "Cs-(Cds-Cdd-Od)CbCtCt", + label = "Cs-(Cds-Cdd-O2d)CbCtCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26732,9 +26732,9 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" @@ -26744,7 +26744,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtCt", + label = "Cs-(Cds-Cdd-S2d)CbCtCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26753,7 +26753,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -26805,7 +26805,7 @@ entry( index = 822, - label = "Cs-(Cds-Od)CbCbCt", + label = "Cs-(Cds-O2d)CbCbCt", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -26813,9 +26813,9 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" @@ -26885,7 +26885,7 @@ entry( index = 826, - label = "Cs-(Cds-Cdd-Od)CbCbCt", + label = "Cs-(Cds-Cdd-O2d)CbCbCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26894,9 +26894,9 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = u"""""", longDesc = u""" @@ -26906,7 +26906,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCt", + label = "Cs-(Cds-Cdd-S2d)CbCbCt", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -26915,7 +26915,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -26967,7 +26967,7 @@ entry( index = 829, - label = "Cs-(Cds-Od)CbCbCb", + label = "Cs-(Cds-O2d)CbCbCb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -26975,9 +26975,9 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" @@ -27047,7 +27047,7 @@ entry( index = 833, - label = "Cs-(Cds-Cdd-Od)CbCbCb", + label = "Cs-(Cds-Cdd-O2d)CbCbCb", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -27056,9 +27056,9 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = u"""""", longDesc = u""" @@ -27068,7 +27068,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCb", + label = "Cs-(Cds-Cdd-S2d)CbCbCb", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -27077,7 +27077,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -27213,7 +27213,7 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27236,7 +27236,7 @@ 6 C u0 {3,D} 7 C u0 {4,D} 8 C u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27259,7 +27259,7 @@ 6 Cd u0 {3,D} 7 Cd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27282,7 +27282,7 @@ 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Sd u0 {3,D} +9 S2d u0 {3,D} 10 C u0 {6,D} """, thermo = None, @@ -27295,7 +27295,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27306,8 +27306,8 @@ 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Sd u0 {3,D} -10 Sd u0 {6,D} +9 S2d u0 {3,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -27330,7 +27330,7 @@ 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27353,7 +27353,7 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} @@ -27368,7 +27368,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27379,8 +27379,8 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} """, @@ -27394,7 +27394,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27405,10 +27405,10 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} -12 Sd u0 {8,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} +12 S2d u0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -27420,7 +27420,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27431,9 +27431,9 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} 12 C u0 {8,D} """, thermo = None, @@ -27457,7 +27457,7 @@ 6 Cd u0 {3,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27480,7 +27480,7 @@ 6 Cd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} +9 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27492,7 +27492,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27503,9 +27503,9 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Sd u0 {4,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +9 S2d u0 {4,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -27517,7 +27517,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -27528,8 +27528,8 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Sd u0 {4,D} -10 Sd u0 {6,D} +9 S2d u0 {4,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -27553,7 +27553,7 @@ 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cd u0 {5,D} -9 Sd u0 {4,D} +9 S2d u0 {4,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -27576,7 +27576,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27597,7 +27597,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27618,7 +27618,7 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27630,7 +27630,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtCt", + label = "Cs-C=S(Cds-Cdd-S2d)CtCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -27639,8 +27639,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -27661,7 +27661,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -27683,7 +27683,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27704,7 +27704,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27725,7 +27725,7 @@ 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27737,7 +27737,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtCs", + label = "Cs-C=S(Cds-Cdd-S2d)CtCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -27746,8 +27746,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -27768,7 +27768,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -27789,7 +27789,7 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27809,7 +27809,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27829,7 +27829,7 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27849,7 +27849,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27871,7 +27871,7 @@ 5 Cs u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27893,7 +27893,7 @@ 5 Cs u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27905,7 +27905,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -27915,8 +27915,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -27939,7 +27939,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -27953,7 +27953,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -27963,9 +27963,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cs u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -27987,7 +27987,7 @@ 5 Cs u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28009,7 +28009,7 @@ 5 Cs u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28021,7 +28021,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -28031,8 +28031,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -28054,7 +28054,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -28075,8 +28075,8 @@ 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28096,7 +28096,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -28121,7 +28121,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28141,9 +28141,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28163,9 +28163,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28185,10 +28185,10 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -28208,7 +28208,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28228,9 +28228,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28251,9 +28251,9 @@ 4 CS u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 C u0 {5,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28274,9 +28274,9 @@ 4 CS u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 Cdd u0 {5,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28297,9 +28297,9 @@ 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -28312,7 +28312,7 @@ entry( index = -1, - label = "Cs-C=SC=SC=S(Cds-Cdd-Sd)", + label = "Cs-C=SC=SC=S(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -28321,10 +28321,10 @@ 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -28345,9 +28345,9 @@ 4 CS u0 {1,S} {9,D} 5 Cd u0 {1,S} {6,D} 6 Cd u0 {5,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28369,7 +28369,7 @@ 5 Ct u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28391,7 +28391,7 @@ 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28413,7 +28413,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -28427,7 +28427,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -28437,9 +28437,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -28451,7 +28451,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -28461,8 +28461,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -28485,7 +28485,7 @@ 5 Ct u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28507,7 +28507,7 @@ 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28529,7 +28529,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -28542,7 +28542,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -28552,8 +28552,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -28573,8 +28573,8 @@ 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28594,8 +28594,8 @@ 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28616,7 +28616,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28637,7 +28637,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28658,7 +28658,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28679,7 +28679,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -28692,7 +28692,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsCs", + label = "Cs-C=S(Cds-Cdd-S2d)CsCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -28701,8 +28701,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28722,8 +28722,8 @@ 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28744,7 +28744,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28765,7 +28765,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28786,7 +28786,7 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28798,7 +28798,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCt", + label = "Cs-C=S(Cds-Cdd-S2d)CbCt", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -28807,8 +28807,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28829,7 +28829,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -28850,8 +28850,8 @@ 3 CS u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28872,7 +28872,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28893,7 +28893,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28914,7 +28914,7 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28926,7 +28926,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCb", + label = "Cs-C=S(Cds-Cdd-S2d)CbCb", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -28935,8 +28935,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -28957,7 +28957,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -28979,8 +28979,8 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29001,8 +29001,8 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29023,8 +29023,8 @@ 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29045,8 +29045,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -29059,7 +29059,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Ct", + label = "Cs-C=SC=S(Cds-Cdd-S2d)Ct", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -29068,9 +29068,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -29091,8 +29091,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29113,8 +29113,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29135,8 +29135,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29148,7 +29148,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Cs", + label = "Cs-C=SC=S(Cds-Cdd-S2d)Cs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -29157,9 +29157,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -29180,8 +29180,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -29204,8 +29204,8 @@ 5 Cd u0 {1,S} {7,D} 6 C u0 {4,D} 7 C u0 {5,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} +8 S2d u0 {2,D} +9 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29227,8 +29227,8 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {4,D} 7 Cd u0 {5,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} +8 S2d u0 {2,D} +9 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29240,7 +29240,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds)", + label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cds)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -29250,9 +29250,9 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {5,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} -10 Sd u0 {6,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -29274,8 +29274,8 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} 7 Cd u0 {5,D} -8 Sd u0 {3,D} -9 Sd u0 {4,D} +8 S2d u0 {3,D} +9 S2d u0 {4,D} 10 C u0 {6,D} """, thermo = None, @@ -29298,8 +29298,8 @@ 5 Cd u0 {1,S} {7,D} 6 Cdd u0 {4,D} 7 Cdd u0 {5,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} +8 S2d u0 {2,D} +9 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29311,7 +29311,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -29321,10 +29321,10 @@ 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -29336,7 +29336,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} @@ -29346,9 +29346,9 @@ 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -29371,8 +29371,8 @@ 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -29396,8 +29396,8 @@ 5 Cd u0 {1,S} {7,D} 6 Cd u0 {4,D} 7 Cd u0 {5,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} +8 S2d u0 {2,D} +9 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29418,8 +29418,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29440,8 +29440,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29453,7 +29453,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Cb", + label = "Cs-C=SC=S(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -29462,9 +29462,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -29485,8 +29485,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -29508,8 +29508,8 @@ 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29529,7 +29529,7 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29550,7 +29550,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29571,7 +29571,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29592,7 +29592,7 @@ 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29604,7 +29604,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCs", + label = "Cs-C=S(Cds-Cdd-S2d)CbCs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -29613,8 +29613,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -29635,7 +29635,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cs u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -29658,7 +29658,7 @@ 5 Cb u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29680,7 +29680,7 @@ 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29692,7 +29692,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -29702,8 +29702,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -29726,7 +29726,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -29740,7 +29740,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -29750,9 +29750,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -29774,7 +29774,7 @@ 5 Cb u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29796,7 +29796,7 @@ 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29808,7 +29808,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cb", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -29818,8 +29818,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -29841,7 +29841,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -29862,7 +29862,7 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29882,8 +29882,8 @@ 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29902,7 +29902,7 @@ 2 C u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-CsCsCsOs', shortDesc = u"""""", @@ -29921,7 +29921,7 @@ 2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -29947,7 +29947,7 @@ 2 [Cd,CO] u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CsCsOs', shortDesc = u"""""", @@ -29959,15 +29959,15 @@ entry( index = 843, - label = "Cs-(Cds-Od)CsCsOs", + label = "Cs-(Cds-O2d)CsCsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -29993,7 +29993,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = ThermoData( @@ -30020,7 +30020,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = ThermoData( @@ -30045,7 +30045,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CsCsOs', @@ -30058,7 +30058,7 @@ entry( index = 847, - label = "Cs-(Cds-Cdd-Od)CsCsOs", + label = "Cs-(Cds-Cdd-O2d)CsCsOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -30066,8 +30066,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -30092,7 +30092,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CsCsOs', @@ -30109,7 +30109,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Os u0 {1,S} +2 O2s u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -30131,7 +30131,7 @@ 2 Cb u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -30155,7 +30155,7 @@ 2 [Cd,CO] u0 {1,S} 3 [Cd,CO] u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", @@ -30167,16 +30167,16 @@ entry( index = 852, - label = "Cs-(Cds-Od)(Cds-Od)CsOs", + label = "Cs-(Cds-O2d)(Cds-O2d)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CsCsCsOs', shortDesc = u"""""", @@ -30188,16 +30188,16 @@ entry( index = 853, - label = "Cs-(Cds-Od)(Cds-Cd)CsOs", + label = "Cs-(Cds-O2d)(Cds-Cd)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -30216,18 +30216,18 @@ entry( index = 854, - label = "Cs-(Cds-Od)(Cds-Cds)CsOs", + label = "Cs-(Cds-O2d)(Cds-Cds)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsOs', + thermo = u'Cs-(Cds-O2d)CsCsOs', shortDesc = u"""""", longDesc = u""" @@ -30237,18 +30237,18 @@ entry( index = 855, - label = "Cs-(Cds-Od)(Cds-Cdd)CsOs", + label = "Cs-(Cds-O2d)(Cds-Cdd)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs', shortDesc = u"""""", longDesc = u""" @@ -30258,7 +30258,7 @@ entry( index = 856, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsOs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -30266,11 +30266,11 @@ 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = u"""""", longDesc = u""" @@ -30280,7 +30280,7 @@ entry( index = 857, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -30288,11 +30288,11 @@ 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" @@ -30309,7 +30309,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -30330,7 +30330,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -30356,7 +30356,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -30370,7 +30370,7 @@ entry( index = 861, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -30378,11 +30378,11 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = u"""""", longDesc = u""" @@ -30400,7 +30400,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -30421,7 +30421,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -30435,7 +30435,7 @@ entry( index = 864, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -30444,9 +30444,9 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Os u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", @@ -30458,7 +30458,7 @@ entry( index = 865, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsOs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -30467,11 +30467,11 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Os u0 {1,S} -8 Od u0 {4,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" @@ -30490,7 +30490,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Os u0 {1,S} +7 O2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -30511,7 +30511,7 @@ 2 Ct u0 {1,S} 3 [Cd,CO] u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CtCsOs', shortDesc = u"""""", @@ -30523,17 +30523,17 @@ entry( index = 868, - label = "Cs-(Cds-Od)CtCsOs", + label = "Cs-(Cds-O2d)CtCsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" @@ -30550,7 +30550,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtCsOs', @@ -30570,7 +30570,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', @@ -30590,7 +30590,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CtCsOs', @@ -30603,7 +30603,7 @@ entry( index = 872, - label = "Cs-(Cds-Cdd-Od)CtCsOs", + label = "Cs-(Cds-Cdd-O2d)CtCsOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -30611,10 +30611,10 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" @@ -30632,7 +30632,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CtCsOs', @@ -30652,7 +30652,7 @@ 2 Cb u0 {1,S} 3 [Cd,CO] u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CbCsOs', shortDesc = u"""""", @@ -30664,17 +30664,17 @@ entry( index = 875, - label = "Cs-(Cds-Od)CbCsOs", + label = "Cs-(Cds-O2d)CbCsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" @@ -30691,7 +30691,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCsOs', @@ -30711,7 +30711,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', @@ -30731,7 +30731,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CbCsOs', @@ -30744,7 +30744,7 @@ entry( index = 879, - label = "Cs-(Cds-Cdd-Od)CbCsOs", + label = "Cs-(Cds-Cdd-O2d)CbCsOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -30752,10 +30752,10 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" @@ -30773,7 +30773,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CbCsOs', @@ -30793,7 +30793,7 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", @@ -30812,7 +30812,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CtCsOs', shortDesc = u"""""", @@ -30831,7 +30831,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", @@ -30850,9 +30850,9 @@ 2 [Cd,CO] u0 {1,S} 3 [Cd,CO] u0 {1,S} 4 [Cd,CO] u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -30862,17 +30862,17 @@ entry( index = 885, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} -5 Os u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} -8 Od u0 {4,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, thermo = u'Cs-CsCsCsOs', shortDesc = u"""""", @@ -30884,19 +30884,19 @@ entry( index = 886, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -30906,19 +30906,19 @@ entry( index = 887, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)CsOs', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)CsOs', shortDesc = u"""""", longDesc = u""" @@ -30928,19 +30928,19 @@ entry( index = 888, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -30950,7 +30950,7 @@ entry( index = 889, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -30958,12 +30958,12 @@ 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Os u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} -9 Od u0 {5,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = u"""""", longDesc = u""" @@ -30973,7 +30973,7 @@ entry( index = 890, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -30981,12 +30981,12 @@ 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Os u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -30996,17 +30996,17 @@ entry( index = 891, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os", + label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -31025,19 +31025,19 @@ entry( index = 892, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os", + label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsOs', + thermo = u'Cs-(Cds-O2d)CsCsOs', shortDesc = u"""""", longDesc = u""" @@ -31047,19 +31047,19 @@ entry( index = 893, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31069,7 +31069,7 @@ entry( index = 894, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -31077,12 +31077,12 @@ 3 CO u0 {1,S} {8,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} -9 Od u0 {5,D} +8 O2d u0 {3,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = u"""""", longDesc = u""" @@ -31092,7 +31092,7 @@ entry( index = 895, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -31100,12 +31100,12 @@ 3 CO u0 {1,S} {8,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {4,D} -8 Od u0 {3,D} +8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31115,19 +31115,19 @@ entry( index = 896, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os", + label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Od u0 {2,D} +8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -31137,7 +31137,7 @@ entry( index = 897, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -31146,12 +31146,12 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Os u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = u"""""", longDesc = u""" @@ -31161,7 +31161,7 @@ entry( index = 898, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -31170,12 +31170,12 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Os u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31185,7 +31185,7 @@ entry( index = 899, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -31194,12 +31194,12 @@ 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Os u0 {1,S} -8 Od u0 {4,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31209,19 +31209,19 @@ entry( index = 900, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os", + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31231,14 +31231,14 @@ entry( index = 901, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} 8 Cd u0 {4,D} @@ -31253,19 +31253,19 @@ entry( index = 902, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -31275,7 +31275,7 @@ entry( index = 903, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -31283,12 +31283,12 @@ 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', + thermo = u'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = u"""""", longDesc = u""" @@ -31298,7 +31298,7 @@ entry( index = 904, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -31306,12 +31306,12 @@ 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31321,19 +31321,19 @@ entry( index = 905, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os", + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -31343,7 +31343,7 @@ entry( index = 906, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -31352,12 +31352,12 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Os u0 {1,S} +7 O2s u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} -10 Od u0 {6,D} +9 O2d u0 {5,D} +10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = u"""""", longDesc = u""" @@ -31367,7 +31367,7 @@ entry( index = 907, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -31376,12 +31376,12 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Os u0 {1,S} +7 O2s u0 {1,S} 8 Cd u0 {4,D} -9 Od u0 {5,D} +9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -31391,7 +31391,7 @@ entry( index = 908, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -31400,12 +31400,12 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Os u0 {1,S} +7 O2s u0 {1,S} 8 Cd u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31415,19 +31415,19 @@ entry( index = 909, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os", + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = u"""""", longDesc = u""" @@ -31437,7 +31437,7 @@ entry( index = 910, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -31447,12 +31447,12 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Os u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} -11 Od u0 {7,D} +8 O2s u0 {1,S} +9 O2d u0 {5,D} +10 O2d u0 {6,D} +11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31462,7 +31462,7 @@ entry( index = 911, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -31472,12 +31472,12 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Os u0 {1,S} -9 Od u0 {5,D} -10 Od u0 {6,D} +8 O2s u0 {1,S} +9 O2d u0 {5,D} +10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -31487,7 +31487,7 @@ entry( index = 912, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -31497,12 +31497,12 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Os u0 {1,S} -9 Od u0 {5,D} +8 O2s u0 {1,S} +9 O2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -31512,7 +31512,7 @@ entry( index = 913, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -31522,12 +31522,12 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Os u0 {1,S} +8 O2s u0 {1,S} 9 C u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31544,7 +31544,7 @@ 2 Ct u0 {1,S} 3 [Cd,CO] u0 {1,S} 4 [Cd,CO] u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", @@ -31556,18 +31556,18 @@ entry( index = 915, - label = "Cs-(Cds-Od)(Cds-Od)CtOs", + label = "Cs-(Cds-O2d)(Cds-O2d)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31577,18 +31577,18 @@ entry( index = 916, - label = "Cs-(Cds-Od)(Cds-Cd)CtOs", + label = "Cs-(Cds-O2d)(Cds-Cd)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" @@ -31598,18 +31598,18 @@ entry( index = 917, - label = "Cs-(Cds-Od)(Cds-Cds)CtOs", + label = "Cs-(Cds-O2d)(Cds-Cds)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31619,18 +31619,18 @@ entry( index = 918, - label = "Cs-(Cds-Od)(Cds-Cdd)CtOs", + label = "Cs-(Cds-O2d)(Cds-Cdd)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs', shortDesc = u"""""", longDesc = u""" @@ -31640,7 +31640,7 @@ entry( index = 919, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtOs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -31648,11 +31648,11 @@ 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31662,7 +31662,7 @@ entry( index = 920, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -31670,11 +31670,11 @@ 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" @@ -31691,7 +31691,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -31712,11 +31712,11 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31733,7 +31733,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -31747,7 +31747,7 @@ entry( index = 924, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -31755,11 +31755,11 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -31777,7 +31777,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -31798,7 +31798,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -31812,7 +31812,7 @@ entry( index = 927, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -31821,11 +31821,11 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Os u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -31835,7 +31835,7 @@ entry( index = 928, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtOs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -31844,11 +31844,11 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Os u0 {1,S} -8 Od u0 {4,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" @@ -31867,7 +31867,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Os u0 {1,S} +7 O2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -31888,7 +31888,7 @@ 2 Cb u0 {1,S} 3 [Cd,CO] u0 {1,S} 4 [Cd,CO] u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = u"""""", @@ -31900,18 +31900,18 @@ entry( index = 931, - label = "Cs-(Cds-Od)(Cds-Od)CbOs", + label = "Cs-(Cds-O2d)(Cds-O2d)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31921,18 +31921,18 @@ entry( index = 932, - label = "Cs-(Cds-Od)(Cds-Cd)CbOs", + label = "Cs-(Cds-O2d)(Cds-Cd)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" @@ -31942,18 +31942,18 @@ entry( index = 933, - label = "Cs-(Cds-Od)(Cds-Cds)CbOs", + label = "Cs-(Cds-O2d)(Cds-Cds)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -31963,18 +31963,18 @@ entry( index = 934, - label = "Cs-(Cds-Od)(Cds-Cdd)CbOs", + label = "Cs-(Cds-O2d)(Cds-Cdd)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs', shortDesc = u"""""", longDesc = u""" @@ -31984,7 +31984,7 @@ entry( index = 935, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbOs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -31992,11 +31992,11 @@ 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -32006,7 +32006,7 @@ entry( index = 936, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -32014,11 +32014,11 @@ 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" @@ -32035,7 +32035,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -32056,11 +32056,11 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -32077,7 +32077,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -32091,7 +32091,7 @@ entry( index = 940, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -32099,11 +32099,11 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -32121,7 +32121,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -32142,7 +32142,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -32156,7 +32156,7 @@ entry( index = 943, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -32165,11 +32165,11 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Os u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -32179,7 +32179,7 @@ entry( index = 944, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbOs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -32188,11 +32188,11 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Os u0 {1,S} -8 Od u0 {4,D} +7 O2s u0 {1,S} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" @@ -32211,7 +32211,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Os u0 {1,S} +7 O2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -32232,7 +32232,7 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 [Cd,CO] u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CtCtOs', shortDesc = u"""""", @@ -32244,17 +32244,17 @@ entry( index = 947, - label = "Cs-(Cds-Od)CtCtOs", + label = "Cs-(Cds-O2d)CtCtOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -32271,7 +32271,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtCtOs', @@ -32291,10 +32291,10 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -32311,7 +32311,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CtCtOs', @@ -32324,7 +32324,7 @@ entry( index = 951, - label = "Cs-(Cds-Cdd-Od)CtCtOs", + label = "Cs-(Cds-Cdd-O2d)CtCtOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -32332,10 +32332,10 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -32353,7 +32353,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CtCtOs', @@ -32373,7 +32373,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 [Cd,CO] u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CbCtOs', shortDesc = u"""""", @@ -32385,17 +32385,17 @@ entry( index = 954, - label = "Cs-(Cds-Od)CbCtOs", + label = "Cs-(Cds-O2d)CbCtOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" @@ -32412,7 +32412,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCtOs', @@ -32432,7 +32432,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', @@ -32452,7 +32452,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CbCtOs', @@ -32465,7 +32465,7 @@ entry( index = 958, - label = "Cs-(Cds-Cdd-Od)CbCtOs", + label = "Cs-(Cds-Cdd-O2d)CbCtOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -32473,10 +32473,10 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" @@ -32494,7 +32494,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CbCtOs', @@ -32514,7 +32514,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 [Cd,CO] u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CbCbOs', shortDesc = u"""""", @@ -32526,17 +32526,17 @@ entry( index = 961, - label = "Cs-(Cds-Od)CbCbOs", + label = "Cs-(Cds-O2d)CbCbOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -32553,7 +32553,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbCbOs', @@ -32573,10 +32573,10 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -32593,7 +32593,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CbCbOs', @@ -32606,7 +32606,7 @@ entry( index = 965, - label = "Cs-(Cds-Cdd-Od)CbCbOs", + label = "Cs-(Cds-Cdd-O2d)CbCbOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -32614,10 +32614,10 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = u"""""", longDesc = u""" @@ -32635,7 +32635,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CbCbOs', @@ -32655,9 +32655,9 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -32674,7 +32674,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CtCtOs', shortDesc = u"""""", @@ -32693,7 +32693,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", @@ -32712,9 +32712,9 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = u"""""", longDesc = u""" @@ -32730,8 +32730,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-CsCsOsOs', shortDesc = u"""""", @@ -32749,8 +32749,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -32775,8 +32775,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", @@ -32788,15 +32788,15 @@ entry( index = 974, - label = "Cs-(Cds-Od)CsOsOs", + label = "Cs-(Cds-O2d)CsOsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, thermo = u'Cs-CsCsOsOs', shortDesc = u"""""", @@ -32814,8 +32814,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = ThermoData( @@ -32841,8 +32841,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = u'Cs-CsCsOsOs', @@ -32861,8 +32861,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CsOsOs', @@ -32875,16 +32875,16 @@ entry( index = 978, - label = "Cs-(Cds-Cdd-Od)CsOsOs", + label = "Cs-(Cds-Cdd-O2d)CsOsOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", @@ -32903,8 +32903,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} -6 Os u0 {1,S} +5 O2s u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CsOsOs', @@ -32923,8 +32923,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", @@ -32936,16 +32936,16 @@ entry( index = 981, - label = "Cs-(Cds-Od)(Cds-Od)OsOs", + label = "Cs-(Cds-O2d)(Cds-O2d)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +4 O2s u0 {1,S} +5 O2s u0 {1,S} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CsCsOsOs', shortDesc = u"""""", @@ -32957,18 +32957,18 @@ entry( index = 982, - label = "Cs-(Cds-Od)(Cds-Cd)OsOs", + label = "Cs-(Cds-O2d)(Cds-Cd)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" @@ -32978,18 +32978,18 @@ entry( index = 983, - label = "Cs-(Cds-Od)(Cds-Cds)OsOs", + label = "Cs-(Cds-O2d)(Cds-Cds)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsOsOs', + thermo = u'Cs-(Cds-O2d)CsOsOs', shortDesc = u"""""", longDesc = u""" @@ -32999,18 +32999,18 @@ entry( index = 984, - label = "Cs-(Cds-Od)(Cds-Cdd)OsOs", + label = "Cs-(Cds-O2d)(Cds-Cdd)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs', shortDesc = u"""""", longDesc = u""" @@ -33020,19 +33020,19 @@ entry( index = 985, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)OsOs", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Os u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +5 O2s u0 {1,S} +6 O2s u0 {1,S} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsOsOs', + thermo = u'Cs-(Cds-Cdd-O2d)CsOsOs', shortDesc = u"""""", longDesc = u""" @@ -33042,19 +33042,19 @@ entry( index = 986, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Os u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2s u0 {1,S} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" @@ -33070,8 +33070,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -33098,8 +33098,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -33119,8 +33119,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -33134,19 +33134,19 @@ entry( index = 990, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Os u0 {1,S} -6 Os u0 {1,S} +5 O2s u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsOsOs', + thermo = u'Cs-(Cds-Cdd-O2d)CsOsOs', shortDesc = u"""""", longDesc = u""" @@ -33163,8 +33163,8 @@ 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Os u0 {1,S} -6 Os u0 {1,S} +5 O2s u0 {1,S} +6 O2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -33184,8 +33184,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -33199,7 +33199,7 @@ entry( index = 993, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -33207,10 +33207,10 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Os u0 {1,S} -7 Os u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +6 O2s u0 {1,S} +7 O2s u0 {1,S} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", @@ -33222,7 +33222,7 @@ entry( index = 994, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsOs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -33230,12 +33230,12 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Os u0 {1,S} -7 Os u0 {1,S} -8 Od u0 {4,D} +6 O2s u0 {1,S} +7 O2s u0 {1,S} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" @@ -33253,8 +33253,8 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Os u0 {1,S} -7 Os u0 {1,S} +6 O2s u0 {1,S} +7 O2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -33274,8 +33274,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", @@ -33293,8 +33293,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CtOsOs', shortDesc = u"""""", @@ -33306,17 +33306,17 @@ entry( index = 998, - label = "Cs-(Cds-Od)CtOsOs", + label = "Cs-(Cds-O2d)CtOsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" @@ -33332,8 +33332,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CtOsOs', @@ -33352,8 +33352,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', @@ -33372,8 +33372,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CtOsOs', @@ -33386,18 +33386,18 @@ entry( index = 1002, - label = "Cs-(Cds-Cdd-Od)CtOsOs", + label = "Cs-(Cds-Cdd-O2d)CtOsOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" @@ -33414,8 +33414,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} -6 Os u0 {1,S} +5 O2s u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CtOsOs', @@ -33434,8 +33434,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", @@ -33453,8 +33453,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", @@ -33472,8 +33472,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CbOsOs', shortDesc = u"""""", @@ -33485,17 +33485,17 @@ entry( index = 1007, - label = "Cs-(Cds-Od)CbOsOs", + label = "Cs-(Cds-O2d)CbOsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +4 O2s u0 {1,S} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" @@ -33511,8 +33511,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)CbOsOs', @@ -33531,8 +33531,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', @@ -33551,8 +33551,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)CbOsOs', @@ -33565,18 +33565,18 @@ entry( index = 1011, - label = "Cs-(Cds-Cdd-Od)CbOsOs", + label = "Cs-(Cds-Cdd-O2d)CbOsOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +5 O2s u0 {1,S} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" @@ -33593,8 +33593,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} -6 Os u0 {1,S} +5 O2s u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)CbOsOs', @@ -33613,8 +33613,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CtOsOs', shortDesc = u"""""", @@ -33632,8 +33632,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", @@ -33650,9 +33650,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-CsOsOsOs', shortDesc = u"""""", @@ -33669,9 +33669,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -33693,9 +33693,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", @@ -33707,15 +33707,15 @@ entry( index = 1018, - label = "Cs-(Cds-Od)OsOsOs", + label = "Cs-(Cds-O2d)OsOsOs", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} -6 Od u0 {2,D} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} +6 O2d u0 {2,D} """, thermo = u'Cs-CsOsOsOs', shortDesc = u"""""", @@ -33732,9 +33732,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = u'Cs-(Cds-Cds)OsOsOs', @@ -33752,9 +33752,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = u'Cs-CsOsOsOs', @@ -33772,9 +33772,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = u'Cs-(Cds-Cdd-Cd)OsOsOs', @@ -33787,16 +33787,16 @@ entry( index = 1022, - label = "Cs-(Cds-Cdd-Od)OsOsOs", + label = "Cs-(Cds-Cdd-O2d)OsOsOs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} -6 Os u0 {1,S} -7 Od u0 {3,D} +4 O2s u0 {1,S} +5 O2s u0 {1,S} +6 O2s u0 {1,S} +7 O2d u0 {3,D} """, thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", @@ -33814,9 +33814,9 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} -6 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} +6 O2s u0 {1,S} 7 C u0 {3,D} """, thermo = u'Cs-(Cds-Cds)OsOsOs', @@ -33834,9 +33834,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", @@ -33853,9 +33853,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", @@ -33871,10 +33871,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Os u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -33896,8 +33896,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-CsOsOsH', @@ -33915,8 +33915,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -33939,8 +33939,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)OsOsH', @@ -33953,15 +33953,15 @@ entry( index = 1030, - label = "Cs-(Cds-Od)OsOsH", + label = "Cs-(Cds-O2d)OsOsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = u'Cs-CsOsOsH', shortDesc = u"""""", @@ -33978,8 +33978,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -33998,8 +33998,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -34018,8 +34018,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -34033,16 +34033,16 @@ entry( index = 1034, - label = "Cs-(Cds-Cdd-Od)OsOsH", + label = "Cs-(Cds-Cdd-O2d)OsOsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = u'Cs-(Cds-Cds)OsOsH', shortDesc = u"""""", @@ -34060,8 +34060,8 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -34080,8 +34080,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)OsOsH', @@ -34099,8 +34099,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)OsOsH', @@ -34118,8 +34118,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34137,8 +34137,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -34161,8 +34161,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34180,8 +34180,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34199,8 +34199,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34219,8 +34219,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Os u0 {1,S} -5 Ss u0 {1,S} +4 O2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -34238,8 +34238,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} -5 Ss u0 {1,S} +4 O2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -34261,9 +34261,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Ss u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = u'Cs-CsOsOsSs', shortDesc = u"""""", @@ -34280,9 +34280,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} -5 Ss u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -34305,7 +34305,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-CsCsOsH', @@ -34324,7 +34324,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -34350,7 +34350,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CsOsH', @@ -34363,15 +34363,15 @@ entry( index = 1041, - label = "Cs-(Cds-Od)CsOsH", + label = "Cs-(Cds-O2d)CsOsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -34394,7 +34394,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -34421,7 +34421,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -34446,7 +34446,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -34460,16 +34460,16 @@ entry( index = 1045, - label = "Cs-(Cds-Cdd-Od)CsOsH", + label = "Cs-(Cds-Cdd-O2d)CsOsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -34493,7 +34493,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -34513,7 +34513,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', @@ -34526,16 +34526,16 @@ entry( index = 1048, - label = "Cs-(Cds-Od)(Cds-Od)OsH", + label = "Cs-(Cds-O2d)(Cds-O2d)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, thermo = u'Cs-CsCsOsH', shortDesc = u"""""", @@ -34547,18 +34547,18 @@ entry( index = 1049, - label = "Cs-(Cds-Od)(Cds-Cd)OsH", + label = "Cs-(Cds-O2d)(Cds-Cd)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" @@ -34568,18 +34568,18 @@ entry( index = 1050, - label = "Cs-(Cds-Od)(Cds-Cds)OsH", + label = "Cs-(Cds-O2d)(Cds-Cds)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsOsH', + thermo = u'Cs-(Cds-O2d)CsOsH', shortDesc = u"""""", longDesc = u""" @@ -34589,18 +34589,18 @@ entry( index = 1051, - label = "Cs-(Cds-Od)(Cds-Cdd)OsH", + label = "Cs-(Cds-O2d)(Cds-Cdd)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)OsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH', shortDesc = u"""""", longDesc = u""" @@ -34610,19 +34610,19 @@ entry( index = 1052, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)OsH", + label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} -8 Od u0 {4,D} +7 O2d u0 {3,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsOsH', + thermo = u'Cs-(Cds-Cdd-O2d)CsOsH', shortDesc = u"""""", longDesc = u""" @@ -34632,19 +34632,19 @@ entry( index = 1053, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)OsH", + label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" @@ -34660,7 +34660,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -34688,7 +34688,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} @@ -34714,7 +34714,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} @@ -34729,19 +34729,19 @@ entry( index = 1057, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)OsH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsOsH', + thermo = u'Cs-(Cds-Cdd-O2d)CsOsH', shortDesc = u"""""", longDesc = u""" @@ -34758,7 +34758,7 @@ 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} @@ -34779,7 +34779,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -34794,7 +34794,7 @@ entry( index = 1060, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -34802,10 +34802,10 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} -9 Od u0 {5,D} +8 O2d u0 {4,D} +9 O2d u0 {5,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", @@ -34817,7 +34817,7 @@ entry( index = 1061, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH", + label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -34825,12 +34825,12 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 H u0 {1,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" @@ -34848,7 +34848,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Os u0 {1,S} +6 O2s u0 {1,S} 7 H u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} @@ -34869,7 +34869,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CsOsH', @@ -34888,7 +34888,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CtOsH', @@ -34901,17 +34901,17 @@ entry( index = 1065, - label = "Cs-(Cds-Od)CtOsH", + label = "Cs-(Cds-O2d)CtOsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" @@ -34927,7 +34927,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -34947,7 +34947,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -34967,7 +34967,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -34981,18 +34981,18 @@ entry( index = 1069, - label = "Cs-(Cds-Cdd-Od)CtOsH", + label = "Cs-(Cds-Cdd-O2d)CtOsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" @@ -35009,7 +35009,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -35029,7 +35029,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', @@ -35048,7 +35048,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -35072,7 +35072,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 [Cd,CO] u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CbOsH', @@ -35085,17 +35085,17 @@ entry( index = 1074, - label = "Cs-(Cds-Od)CbOsH", + label = "Cs-(Cds-O2d)CbOsH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" @@ -35111,7 +35111,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -35131,7 +35131,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -35151,7 +35151,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -35165,18 +35165,18 @@ entry( index = 1078, - label = "Cs-(Cds-Cdd-Od)CbOsH", + label = "Cs-(Cds-Cdd-O2d)CbOsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" @@ -35193,7 +35193,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -35213,7 +35213,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)CtOsH', @@ -35232,7 +35232,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', @@ -35250,7 +35250,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -35269,7 +35269,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -35295,7 +35295,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -35309,15 +35309,15 @@ entry( index = 1085, - label = "Cs-(Cds-Od)OsHH", + label = "Cs-(Cds-O2d)OsHH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -35341,7 +35341,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -35368,7 +35368,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} @@ -35393,7 +35393,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -35408,16 +35408,16 @@ entry( index = 1089, - label = "Cs-(Cds-Cdd-Od)OsHH", + label = "Cs-(Cds-Cdd-O2d)OsHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -35440,7 +35440,7 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} @@ -35460,7 +35460,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -35484,7 +35484,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -35505,7 +35505,7 @@ 2 C u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35524,7 +35524,7 @@ 2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -35548,7 +35548,7 @@ 2 Cd u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35567,7 +35567,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -35587,7 +35587,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -35607,7 +35607,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -35620,7 +35620,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsSs", + label = "Cs-(Cds-Cdd-S2d)CsCsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -35628,8 +35628,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -35649,7 +35649,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -35666,7 +35666,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -35688,7 +35688,7 @@ 2 Cb u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35707,7 +35707,7 @@ 2 Cd u0 {1,S} 3 Cd u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35726,7 +35726,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -35747,7 +35747,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -35768,7 +35768,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -35782,7 +35782,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -35790,9 +35790,9 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -35812,7 +35812,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -35833,7 +35833,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -35847,7 +35847,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -35856,9 +35856,9 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -35870,7 +35870,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -35879,8 +35879,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -35902,7 +35902,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cs u0 {1,S} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -35923,7 +35923,7 @@ 2 Ct u0 {1,S} 3 Cd u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -35942,7 +35942,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -35962,7 +35962,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -35982,7 +35982,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -35995,7 +35995,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsSs", + label = "Cs-(Cds-Cdd-S2d)CtCsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -36003,8 +36003,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36024,7 +36024,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -36044,7 +36044,7 @@ 2 Cb u0 {1,S} 3 Cd u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36063,7 +36063,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -36083,7 +36083,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -36103,7 +36103,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -36116,7 +36116,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCsSs", + label = "Cs-(Cds-Cdd-S2d)CbCsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -36124,8 +36124,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36145,7 +36145,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -36165,7 +36165,7 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36184,7 +36184,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36203,7 +36203,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36222,7 +36222,7 @@ 2 Cd u0 {1,S} 3 Cd u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36234,14 +36234,14 @@ entry( index = -1, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss", + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} 8 C u0 {4,D} @@ -36256,14 +36256,14 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ss", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} 8 Cd u0 {4,D} @@ -36278,14 +36278,14 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} 8 Cdd u0 {4,D} @@ -36300,7 +36300,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -36308,10 +36308,10 @@ 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -36323,7 +36323,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -36331,7 +36331,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 Cd u0 {4,D} 9 C u0 {5,D} @@ -36346,14 +36346,14 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} @@ -36368,7 +36368,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -36377,10 +36377,10 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -36392,7 +36392,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -36401,9 +36401,9 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 Cd u0 {4,D} -9 Sd u0 {5,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -36416,7 +36416,7 @@ entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -36425,7 +36425,7 @@ 4 Cd u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 Cd u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} @@ -36440,14 +36440,14 @@ entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ss", + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} @@ -36462,7 +36462,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -36472,10 +36472,10 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Ss u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} -11 Sd u0 {7,D} +8 S2s u0 {1,S} +9 S2d u0 {5,D} +10 S2d u0 {6,D} +11 S2d u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -36487,7 +36487,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -36497,9 +36497,9 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Ss u0 {1,S} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +8 S2s u0 {1,S} +9 S2d u0 {5,D} +10 S2d u0 {6,D} 11 C u0 {7,D} """, thermo = None, @@ -36512,7 +36512,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -36522,8 +36522,8 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Ss u0 {1,S} -9 Sd u0 {5,D} +8 S2s u0 {1,S} +9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -36537,7 +36537,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} @@ -36547,7 +36547,7 @@ 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Ss u0 {1,S} +8 S2s u0 {1,S} 9 C u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} @@ -36569,7 +36569,7 @@ 2 Ct u0 {1,S} 3 Cd u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36588,7 +36588,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -36609,7 +36609,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -36630,7 +36630,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -36644,7 +36644,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -36652,9 +36652,9 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36674,7 +36674,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -36695,7 +36695,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -36709,7 +36709,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -36718,9 +36718,9 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -36732,7 +36732,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -36741,8 +36741,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -36764,7 +36764,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -36785,7 +36785,7 @@ 2 Cb u0 {1,S} 3 Cd u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -36804,7 +36804,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -36825,7 +36825,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -36846,7 +36846,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -36860,7 +36860,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -36868,9 +36868,9 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36890,7 +36890,7 @@ 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -36911,7 +36911,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -36925,7 +36925,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -36934,9 +36934,9 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -36948,7 +36948,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -36957,8 +36957,8 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -36980,7 +36980,7 @@ 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Ss u0 {1,S} +7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -37001,7 +37001,7 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37020,7 +37020,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -37040,7 +37040,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -37060,7 +37060,7 @@ 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -37073,7 +37073,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtSs", + label = "Cs-(Cds-Cdd-S2d)CtCtSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -37081,8 +37081,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37102,7 +37102,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -37122,7 +37122,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37141,7 +37141,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -37161,7 +37161,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -37181,7 +37181,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -37194,7 +37194,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtSs", + label = "Cs-(Cds-Cdd-S2d)CbCtSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -37202,8 +37202,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37223,7 +37223,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -37243,7 +37243,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cd u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37262,7 +37262,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -37282,7 +37282,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -37302,7 +37302,7 @@ 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -37315,7 +37315,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbSs", + label = "Cs-(Cds-Cdd-S2d)CbCbSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} @@ -37323,8 +37323,8 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37344,7 +37344,7 @@ 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -37364,7 +37364,7 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37383,7 +37383,7 @@ 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37402,7 +37402,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37421,7 +37421,7 @@ 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37440,8 +37440,8 @@ 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37460,8 +37460,8 @@ 2 CS u0 {1,S} {6,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37473,17 +37473,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cd)(Cds-Cd)Ss", + label = "Cs-C=S(Cds-Cd)(Cds-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37495,17 +37495,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss", + label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37517,7 +37517,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -37526,8 +37526,8 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -37541,7 +37541,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -37550,9 +37550,9 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} 10 C u0 {6,D} """, thermo = None, @@ -37565,7 +37565,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} @@ -37574,10 +37574,10 @@ 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} -10 Sd u0 {6,D} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} +10 S2d u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -37589,17 +37589,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Ss", + label = "Cs-C=S(Cds-Cdd)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37611,7 +37611,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss", + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -37619,9 +37619,9 @@ 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} +8 S2d u0 {3,D} 9 C u0 {5,D} """, thermo = None, @@ -37634,7 +37634,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss", + label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -37642,10 +37642,10 @@ 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {4,D} -8 Sd u0 {3,D} -9 Sd u0 {5,D} +8 S2d u0 {3,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -37657,17 +37657,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)Ss", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} +8 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37686,9 +37686,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37707,9 +37707,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37728,9 +37728,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37742,7 +37742,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtSs", + label = "Cs-C=S(Cds-Cdd-S2d)CtSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -37750,9 +37750,9 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -37772,8 +37772,8 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -37793,8 +37793,8 @@ 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37813,10 +37813,10 @@ 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -37828,17 +37828,17 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cd)Ss", + label = "Cs-C=SC=S(Cds-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37850,17 +37850,17 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cds)Ss", + label = "Cs-C=SC=S(Cds-Cds)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37872,17 +37872,17 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd)Ss", + label = "Cs-C=SC=S(Cds-Cdd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 Cd u0 {1,S} {6,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} +7 S2d u0 {2,D} +8 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37894,7 +37894,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Ss", + label = "Cs-C=SC=S(Cds-Cdd-S2d)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -37902,10 +37902,10 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -37917,7 +37917,7 @@ entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)Ss", + label = "Cs-C=SC=S(Cds-Cdd-Cd)S2s", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} @@ -37925,9 +37925,9 @@ 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -37947,8 +37947,8 @@ 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37967,9 +37967,9 @@ 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37988,9 +37988,9 @@ 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38009,8 +38009,8 @@ 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38029,9 +38029,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38050,9 +38050,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38072,8 +38072,8 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -38086,7 +38086,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbSs", + label = "Cs-C=S(Cds-Cdd-S2d)CbSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -38094,9 +38094,9 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -38115,9 +38115,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38136,8 +38136,8 @@ 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38156,9 +38156,9 @@ 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38177,9 +38177,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38198,9 +38198,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38219,9 +38219,9 @@ 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38233,7 +38233,7 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsSs", + label = "Cs-C=S(Cds-Cdd-S2d)CsSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} @@ -38241,9 +38241,9 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -38263,8 +38263,8 @@ 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cs u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +6 S2s u0 {1,S} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -38283,8 +38283,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38302,8 +38302,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -38326,8 +38326,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38345,8 +38345,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -38365,8 +38365,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -38385,8 +38385,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -38399,16 +38399,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsSsSs", + label = "Cs-(Cds-Cdd-S2d)CsSsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38427,8 +38427,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -38447,8 +38447,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38466,8 +38466,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -38487,8 +38487,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, @@ -38508,8 +38508,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, @@ -38523,17 +38523,17 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)SsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)SsSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -38552,8 +38552,8 @@ 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} """, @@ -38573,8 +38573,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -38588,7 +38588,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -38596,10 +38596,10 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +6 S2s u0 {1,S} +7 S2s u0 {1,S} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -38611,7 +38611,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsSs", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -38619,9 +38619,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} -7 Ss u0 {1,S} -8 Sd u0 {4,D} +6 S2s u0 {1,S} +7 S2s u0 {1,S} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -38642,8 +38642,8 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} -7 Ss u0 {1,S} +6 S2s u0 {1,S} +7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -38663,8 +38663,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38682,8 +38682,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38701,8 +38701,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -38721,8 +38721,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -38741,8 +38741,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -38755,16 +38755,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtSsSs", + label = "Cs-(Cds-Cdd-S2d)CtSsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38783,8 +38783,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -38803,8 +38803,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38822,8 +38822,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38841,8 +38841,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38860,8 +38860,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -38880,8 +38880,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -38900,8 +38900,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -38914,16 +38914,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbSsSs", + label = "Cs-(Cds-Cdd-S2d)CbSsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38942,8 +38942,8 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -38962,8 +38962,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -38981,8 +38981,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39000,9 +39000,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39020,10 +39020,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39041,10 +39041,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39063,9 +39063,9 @@ 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -39078,17 +39078,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)SsSs", + label = "Cs-C=S(Cds-Cdd-S2d)SsSs", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -39106,10 +39106,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39127,10 +39127,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39148,9 +39148,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39168,9 +39168,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39187,9 +39187,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39206,9 +39206,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -39230,9 +39230,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39249,9 +39249,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 C u0 {2,D} """, thermo = None, @@ -39269,9 +39269,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cd u0 {2,D} """, thermo = None, @@ -39289,9 +39289,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, thermo = None, @@ -39304,16 +39304,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsSsSs", + label = "Cs-(Cds-Cdd-S2d)SsSsSs", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} -7 Sd u0 {3,D} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39331,9 +39331,9 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2s u0 {1,S} 7 C u0 {3,D} """, thermo = None, @@ -39351,9 +39351,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39370,9 +39370,9 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39389,10 +39389,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} -6 Sd u0 {2,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39408,10 +39408,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39428,8 +39428,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39447,8 +39447,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -39471,8 +39471,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39490,8 +39490,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -39510,8 +39510,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -39530,8 +39530,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -39545,16 +39545,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsSsH", + label = "Cs-(Cds-Cdd-S2d)SsSsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39572,8 +39572,8 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} -5 Ss u0 {1,S} +4 S2s u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -39592,8 +39592,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39611,8 +39611,8 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39630,10 +39630,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39651,7 +39651,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39670,7 +39670,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -39694,7 +39694,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -39718,7 +39718,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -39738,7 +39738,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -39758,7 +39758,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -39772,16 +39772,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsSsH", + label = "Cs-(Cds-Cdd-S2d)CsSsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39800,7 +39800,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cs u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -39820,7 +39820,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -39839,7 +39839,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -39860,7 +39860,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} 7 Cd u0 {3,D} @@ -39881,7 +39881,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} 7 Cd u0 {3,D} @@ -39896,17 +39896,17 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)SsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)SsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} -8 Sd u0 {4,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -39925,7 +39925,7 @@ 2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 Cd u0 {3,D} 8 C u0 {4,D} @@ -39946,7 +39946,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cd u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -39961,7 +39961,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -39969,10 +39969,10 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} -9 Sd u0 {5,D} +8 S2d u0 {4,D} +9 S2d u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -39984,7 +39984,7 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH", + label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsH", group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} @@ -39992,9 +39992,9 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 H u0 {1,S} -8 Sd u0 {4,D} +8 S2d u0 {4,D} 9 C u0 {5,D} """, thermo = None, @@ -40015,7 +40015,7 @@ 3 Cd u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Ss u0 {1,S} +6 S2s u0 {1,S} 7 H u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} @@ -40036,7 +40036,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -40060,7 +40060,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40079,7 +40079,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -40099,7 +40099,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -40119,7 +40119,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -40133,16 +40133,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtSsH", + label = "Cs-(Cds-Cdd-S2d)CtSsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40161,7 +40161,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -40181,7 +40181,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40200,7 +40200,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -40224,7 +40224,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cd u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40243,7 +40243,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -40263,7 +40263,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} """, @@ -40283,7 +40283,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -40297,16 +40297,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbSsH", + label = "Cs-(Cds-Cdd-S2d)CbSsH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40325,7 +40325,7 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -40345,7 +40345,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40364,7 +40364,7 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -40383,9 +40383,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40403,10 +40403,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} +6 S2d u0 {2,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40424,9 +40424,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40449,9 +40449,9 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40469,10 +40469,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40490,10 +40490,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40512,9 +40512,9 @@ 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} 8 C u0 {4,D} """, thermo = None, @@ -40527,17 +40527,17 @@ entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)SsH", + label = "Cs-C=S(Cds-Cdd-S2d)SsH", group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Ss u0 {1,S} +5 S2s u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} -8 Sd u0 {4,D} +7 S2d u0 {3,D} +8 S2d u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -40555,10 +40555,10 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} +7 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40575,7 +40575,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40594,7 +40594,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40618,7 +40618,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40642,7 +40642,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -40662,7 +40662,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {2,D} @@ -40682,7 +40682,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -40697,16 +40697,16 @@ entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsHH", + label = "Cs-(Cds-Cdd-S2d)SsHH", group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Sd u0 {3,D} +7 S2d u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40724,7 +40724,7 @@ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} @@ -40744,7 +40744,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40768,7 +40768,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -40792,10 +40792,10 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} +6 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40817,7 +40817,7 @@ """ 1 * O u0 """, - thermo = u'Os-CsCs', + thermo = u'O2s-CsCs', shortDesc = u"""""", longDesc = u""" @@ -40827,12 +40827,12 @@ entry( index = 1094, - label = "Od", + label = "O2d", group = """ -1 * Od u0 +1 * O2d u0 """, - thermo = u'Od-Cd', + thermo = u'O2d-Cd', shortDesc = u"""""", longDesc = u""" @@ -40842,10 +40842,10 @@ entry( index = 1095, - label = "Od-Cd", + label = "O2d-Cd", group = """ -1 * Od u0 {2,D} +1 * O2d u0 {2,D} 2 CO u0 {1,D} """, thermo = ThermoData( @@ -40863,11 +40863,11 @@ entry( index = 1096, - label = "Od-Od", + label = "O2d-O2d", group = """ -1 * Od u0 {2,D} -2 Od u0 {1,D} +1 * O2d u0 {2,D} +2 O2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40884,10 +40884,10 @@ entry( index = 1943, - label = "Od-N3d", + label = "O2d-N3d", group = """ -1 * Od u0 {2,D} +1 * O2d u0 {2,D} 2 N3d u0 {1,D} """, thermo = ThermoData( @@ -40905,11 +40905,11 @@ entry( index = 1944, - label = "Od-N5d", + label = "O2d-N5dc", group = """ -1 * Od u0 {2,D} -2 N5d u0 {1,D} +1 * O2d u0 {2,D} +2 N5dc u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40926,12 +40926,12 @@ entry( index = 1097, - label = "Os", + label = "O2s", group = """ -1 * Os u0 +1 * O2s u0 """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = u'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -40941,10 +40941,10 @@ entry( index = 1945, - label = "Os-N", + label = "O2s-N", group = """ -1 * Os u0 {2,S} +1 * O2s u0 {2,S} 2 N u0 {1,S} """, thermo = ThermoData( @@ -40962,10 +40962,10 @@ entry( index = 1935, - label = "Os-CN", + label = "O2s-CN", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} 3 N u0 {1,S} """, @@ -40984,10 +40984,10 @@ entry( index = 1874, - label = "Os-CsN3s", + label = "O2s-CsN3s", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} 3 Cs u0 {1,S} """, @@ -41006,10 +41006,10 @@ entry( index = 1875, - label = "Os-CsN3d", + label = "O2s-CsN3d", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 N3d u0 {1,S} """, @@ -41023,12 +41023,12 @@ entry( index = 1847, - label = "Os-Cs(N3dOd)", + label = "O2s-Cs(N3dOd)", group = """ -1 * Os u0 {2,S} {4,S} +1 * O2s u0 {2,S} {4,S} 2 N3d u0 {1,S} {3,D} -3 Od u0 {2,D} +3 O2d u0 {2,D} 4 Cs u0 {1,S} """, thermo = ThermoData( @@ -41046,10 +41046,10 @@ entry( index = 1877, - label = "Os-CdN3d", + label = "O2s-CdN3d", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 N3d u0 {1,S} """, @@ -41063,15 +41063,15 @@ entry( index = 1878, - label = "Os-(Cd-Cd)(N3dOd)", + label = "O2s-(Cd-Cd)(N3dOd)", group = """ 1 Cd u0 {2,S} {4,D} {5,S} -2 * Os u0 {1,S} {3,S} +2 * O2s u0 {1,S} {3,S} 3 N3d u0 {2,S} {6,D} 4 Cd u0 {1,D} 5 R u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41088,12 +41088,12 @@ entry( index = 1876, - label = "Os-CsN5d", + label = "O2s-CsN5d", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} -3 N5d u0 {1,S} +3 N5dc u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -41105,13 +41105,13 @@ entry( index = 1848, - label = "Os-Cs(N5dOdOs)", + label = "O2s-Cs(N5dOdOs)", group = """ -1 N5d u0 {2,S} {3,D} {4,S} -2 * Os u0 {1,S} {5,S} -3 Od u0 {1,D} -4 Os u0 {1,S} +1 N5dc u0 {2,S} {3,D} {4,S} +2 * O2s u0 {1,S} {5,S} +3 O2d u0 {1,D} +4 O2s u0 {1,S} 5 Cs u0 {2,S} """, thermo = ThermoData( @@ -41129,12 +41129,12 @@ entry( index = 1879, - label = "Os-CdN5d", + label = "O2s-CdN5d", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} -3 N5d u0 {1,S} +3 N5dc u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -41146,14 +41146,14 @@ entry( index = 1880, - label = "Os-(Cd-CdHH)(N5dOdOs)", + label = "O2s-(Cd-CdHH)(N5dOdOs)", group = """ -1 N5d u0 {3,S} {4,D} {5,S} +1 N5dc u0 {3,S} {4,D} {5,S} 2 Cd u0 {3,S} {6,D} {7,S} -3 * Os u0 {1,S} {2,S} -4 Od u0 {1,D} -5 Os u0 {1,S} +3 * O2s u0 {1,S} {2,S} +4 O2d u0 {1,D} +5 O2s u0 {1,S} 6 Cd u0 {2,D} 7 R u0 {2,S} """, @@ -41172,11 +41172,11 @@ entry( index = 1936, - label = "Os-ON", + label = "O2s-ON", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} 3 N u0 {1,S} """, thermo = ThermoData( @@ -41194,12 +41194,12 @@ entry( index = 1881, - label = "Os-OsN3s", + label = "O2s-OsN3s", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} -3 Os u0 {1,S} +3 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41216,11 +41216,11 @@ entry( index = 1882, - label = "Os-OsN3d", + label = "O2s-OsN3d", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} 3 N3d u0 {1,S} """, thermo = None, @@ -41233,13 +41233,13 @@ entry( index = 1883, - label = "Os-Os(N3dOd)", + label = "O2s-O2s(N3dOd)", group = """ -1 * Os u0 {2,S} {4,S} +1 * O2s u0 {2,S} {4,S} 2 N3d u0 {1,S} {3,D} -3 Od u0 {2,D} -4 Os u0 {1,S} +3 O2d u0 {2,D} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41256,10 +41256,10 @@ entry( index = 1937, - label = "Os-NN", + label = "O2s-NN", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 N u0 {1,S} 3 N u0 {1,S} """, @@ -41278,10 +41278,10 @@ entry( index = 1884, - label = "Os-N3sN3s", + label = "O2s-N3sN3s", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} 3 N3s u0 {1,S} """, @@ -41300,10 +41300,10 @@ entry( index = 1885, - label = "Os-N3sN3d", + label = "O2s-N3sN3d", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} 3 N3d u0 {1,S} """, @@ -41317,12 +41317,12 @@ entry( index = 1886, - label = "Os-N3s(N3dOd)", + label = "O2s-N3s(N3dOd)", group = """ -1 * Os u0 {2,S} {4,S} +1 * O2s u0 {2,S} {4,S} 2 N3d u0 {1,S} {3,D} -3 Od u0 {2,D} +3 O2d u0 {2,D} 4 N3s u0 {1,S} """, thermo = ThermoData( @@ -41340,10 +41340,10 @@ entry( index = 1098, - label = "Os-HH", + label = "O2s-HH", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 H u0 {1,S} """, @@ -41362,11 +41362,11 @@ entry( index = 1099, - label = "Os-OsH", + label = "O2s-OsH", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} 3 H u0 {1,S} """, thermo = ThermoData( @@ -41384,12 +41384,12 @@ entry( index = 1100, - label = "Os-OsOs", + label = "O2s-OsOs", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} -3 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41406,14 +41406,14 @@ entry( index = 1101, - label = "Os-CH", + label = "O2s-CH", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} 3 H u0 {1,S} """, - thermo = u'Os-CsH', + thermo = u'O2s-CsH', shortDesc = u"""""", longDesc = u""" @@ -41423,10 +41423,10 @@ entry( index = 1102, - label = "Os-CtH", + label = "O2s-CtH", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 H u0 {1,S} """, @@ -41445,14 +41445,14 @@ entry( index = 1103, - label = "Os-CdsH", + label = "O2s-CdsH", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} 3 H u0 {1,S} """, - thermo = u'Os-(Cds-Cd)H', + thermo = u'O2s-(Cds-Cd)H', shortDesc = u"""""", longDesc = u""" @@ -41462,13 +41462,13 @@ entry( index = 1104, - label = "Os-(Cds-Od)H", + label = "O2s-(Cds-O2d)H", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} 3 H u0 {1,S} -4 Od u0 {2,D} +4 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41487,10 +41487,10 @@ entry( index = 1105, - label = "Os-(Cds-Cd)H", + label = "O2s-(Cds-Cd)H", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} 3 H u0 {1,S} 4 C u0 {2,D} @@ -41512,10 +41512,10 @@ entry( index = 1106, - label = "Os-CsH", + label = "O2s-CsH", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 H u0 {1,S} """, @@ -41536,10 +41536,10 @@ entry( index = 1107, - label = "Os-CbH", + label = "O2s-CbH", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cb u0 {1,S} 3 H u0 {1,S} """, @@ -41558,13 +41558,13 @@ entry( index = 1460, - label = "Os-CSH", + label = "O2s-CSH", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 H u0 {1,S} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41581,14 +41581,14 @@ entry( index = 1108, - label = "Os-OsC", + label = "O2s-OsC", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} 3 C u0 {1,S} """, - thermo = u'Os-OsCs', + thermo = u'O2s-OsCs', shortDesc = u"""""", longDesc = u""" @@ -41598,11 +41598,11 @@ entry( index = 1109, - label = "Os-OsCt", + label = "O2s-OsCt", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} 3 Ct u0 {1,S} """, thermo = ThermoData( @@ -41620,14 +41620,14 @@ entry( index = 1110, - label = "Os-OsCds", + label = "O2s-OsCds", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} 3 [Cd,CO] u0 {1,S} """, - thermo = u'Os-Os(Cds-Cd)', + thermo = u'O2s-O2s(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41637,13 +41637,13 @@ entry( index = 1111, - label = "Os-Os(Cds-Od)", + label = "O2s-O2s(Cds-O2d)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} -3 Os u0 {1,S} -4 Od u0 {2,D} +3 O2s u0 {1,S} +4 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41660,12 +41660,12 @@ entry( index = 1112, - label = "Os-Os(Cds-Cd)", + label = "O2s-O2s(Cds-Cd)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 C u0 {2,D} """, thermo = ThermoData( @@ -41683,11 +41683,11 @@ entry( index = 1113, - label = "Os-OsCs", + label = "O2s-OsCs", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} 3 Cs u0 {1,S} """, thermo = ThermoData( @@ -41705,14 +41705,14 @@ entry( index = 1114, - label = "Os-OsCb", + label = "O2s-OsCb", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} +1 * O2s u0 {2,S} {3,S} +2 O2s u0 {1,S} 3 Cb u0 {1,S} """, - thermo = u'Os-Os(Cds-Cd)', + thermo = u'O2s-O2s(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41722,14 +41722,14 @@ entry( index = 1115, - label = "Os-CC", + label = "O2s-CC", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} 3 C u0 {1,S} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = u'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41739,14 +41739,14 @@ entry( index = 1116, - label = "Os-CtCt", + label = "O2s-CtCt", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = u'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41756,14 +41756,14 @@ entry( index = 1117, - label = "Os-CtCds", + label = "O2s-CtCds", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 [Cd,CO] u0 {1,S} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = u'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41773,15 +41773,15 @@ entry( index = 1118, - label = "Os-Ct(Cds-Od)", + label = "O2s-Ct(Cds-O2d)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} 3 Ct u0 {1,S} -4 Od u0 {2,D} +4 O2d u0 {2,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = u'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41791,15 +41791,15 @@ entry( index = 1119, - label = "Os-Ct(Cds-Cd)", + label = "O2s-Ct(Cds-Cd)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} 3 Ct u0 {1,S} 4 C u0 {2,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = u'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41809,14 +41809,14 @@ entry( index = 1120, - label = "Os-CtCs", + label = "O2s-CtCs", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 Cs u0 {1,S} """, - thermo = u'Os-Cs(Cds-Cd)', + thermo = u'O2s-Cs(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41826,10 +41826,10 @@ entry( index = 1873, - label = "Os-Cs(CtN3t)", + label = "O2s-Cs(CtN3t)", group = """ -1 * Os u0 {2,S} {4,S} +1 * O2s u0 {2,S} {4,S} 2 Ct u0 {1,S} {3,T} 3 N3t u0 {2,T} 4 Cs u0 {1,S} @@ -41849,14 +41849,14 @@ entry( index = 1121, - label = "Os-CtCb", + label = "O2s-CtCb", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 Cb u0 {1,S} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = u'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41866,14 +41866,14 @@ entry( index = 1122, - label = "Os-CdsCds", + label = "O2s-CdsCds", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} 3 [Cd,CO] u0 {1,S} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = u'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41883,14 +41883,14 @@ entry( index = 1123, - label = "Os-(Cds-Od)(Cds-Od)", + label = "O2s-(Cds-O2d)(Cds-O2d)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} 3 CO u0 {1,S} {5,D} -4 Od u0 {2,D} -5 Od u0 {3,D} +4 O2d u0 {2,D} +5 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41909,14 +41909,14 @@ entry( index = 1124, - label = "Os-(Cds-Od)(Cds-Cd)", + label = "O2s-(Cds-O2d)(Cds-Cd)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {5,D} 3 Cd u0 {1,S} {4,D} 4 C u0 {3,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41935,10 +41935,10 @@ entry( index = 1125, - label = "Os-(Cds-Cd)(Cds-Cd)", + label = "O2s-(Cds-Cd)(Cds-Cd)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cd u0 {1,S} """, @@ -41957,14 +41957,14 @@ entry( index = 1126, - label = "Os-CdsCs", + label = "O2s-CdsCs", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} 3 Cs u0 {1,S} """, - thermo = u'Os-Cs(Cds-Cd)', + thermo = u'O2s-Cs(Cds-Cd)', shortDesc = u"""""", longDesc = u""" @@ -41974,13 +41974,13 @@ entry( index = 1127, - label = "Os-Cs(Cds-Od)", + label = "O2s-Cs(Cds-O2d)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} 3 Cs u0 {1,S} -4 Od u0 {2,D} +4 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41999,10 +41999,10 @@ entry( index = 1128, - label = "Os-Cs(Cds-Cd)", + label = "O2s-Cs(Cds-Cd)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} 3 Cs u0 {1,S} 4 C u0 {2,D} @@ -42024,10 +42024,10 @@ entry( index = -1, - label = "Os-CdsCb", + label = "O2s-CdsCb", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} 3 Cb u0 {1,S} """, @@ -42041,13 +42041,13 @@ entry( index = -1, - label = "Os-Cb(Cds-Od)", + label = "O2s-Cb(Cds-O2d)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} 3 Cb u0 {1,S} -4 Od u0 {2,D} +4 O2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -42059,10 +42059,10 @@ entry( index = -1, - label = "Os-Cb(Cds-Cd)", + label = "O2s-Cb(Cds-Cd)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} 3 Cb u0 {1,S} 4 C u0 {2,D} @@ -42077,10 +42077,10 @@ entry( index = 1129, - label = "Os-CsCs", + label = "O2s-CsCs", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} """, @@ -42101,10 +42101,10 @@ entry( index = 1130, - label = "Os-CsCb", + label = "O2s-CsCb", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cb u0 {1,S} """, @@ -42123,10 +42123,10 @@ entry( index = 1131, - label = "Os-CbCb", + label = "O2s-CbCb", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} """, @@ -42145,13 +42145,13 @@ entry( index = 1461, - label = "Os-Cs(Cds-Sd)", + label = "O2s-Cs(Cds-S2d)", group = """ -1 * Os u0 {2,S} {3,S} +1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42188,7 +42188,7 @@ """ 1 * S u0 """, - thermo = u'Ss-CsCs', + thermo = u'S2s-CsCs', shortDesc = u"""""", longDesc = u""" @@ -42198,10 +42198,10 @@ entry( index = -1, - label = "Sd", + label = "S2d", group = """ -1 * Sd u0 +1 * S2d u0 """, thermo = None, shortDesc = u"""""", @@ -42213,10 +42213,10 @@ entry( index = 1160, - label = "Sd-Cd", + label = "S2d-Cd", group = """ -1 * Sd u0 {2,D} +1 * S2d u0 {2,D} 2 CS u0 {1,D} """, thermo = ThermoData( @@ -42234,11 +42234,11 @@ entry( index = 1161, - label = "Sd-Sd", + label = "S2d-S2d", group = """ -1 * Sd u0 {2,D} -2 Sd u0 {1,D} +1 * S2d u0 {2,D} +2 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42255,10 +42255,10 @@ entry( index = -1, - label = "Ss", + label = "S2s", group = """ -1 * Ss u0 +1 * S2s u0 """, thermo = None, shortDesc = u"""""", @@ -42270,10 +42270,10 @@ entry( index = 1132, - label = "Ss-HH", + label = "S2s-HH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 H u0 {1,S} """, @@ -42292,10 +42292,10 @@ entry( index = -1, - label = "Ss-CH", + label = "S2s-CH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 C u0 {1,S} 3 H u0 {1,S} """, @@ -42309,10 +42309,10 @@ entry( index = 1133, - label = "Ss-CsH", + label = "S2s-CsH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 H u0 {1,S} """, @@ -42331,10 +42331,10 @@ entry( index = 1134, - label = "Ss-CdH", + label = "S2s-CdH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 H u0 {1,S} """, @@ -42353,10 +42353,10 @@ entry( index = 1135, - label = "Ss-CtH", + label = "S2s-CtH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 H u0 {1,S} """, @@ -42375,10 +42375,10 @@ entry( index = 1136, - label = "Ss-CbH", + label = "S2s-CbH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} 3 H u0 {1,S} """, @@ -42397,13 +42397,13 @@ entry( index = 1462, - label = "Ss-COH", + label = "S2s-COH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} 3 H u0 {1,S} -4 Od u0 {2,D} +4 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42420,13 +42420,13 @@ entry( index = 1153, - label = "Ss-C=SH", + label = "S2s-C=SH", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 H u0 {1,S} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42443,11 +42443,11 @@ entry( index = 1147, - label = "Ss-SsH", + label = "S2s-SsH", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 H u0 {1,S} """, thermo = ThermoData( @@ -42465,12 +42465,12 @@ entry( index = 1152, - label = "Ss-SsSs", + label = "S2s-SsSs", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42487,11 +42487,11 @@ entry( index = -1, - label = "Ss-SsC", + label = "S2s-SsC", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 C u0 {1,S} """, thermo = None, @@ -42504,11 +42504,11 @@ entry( index = 1148, - label = "Ss-SsCs", + label = "S2s-SsCs", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 Cs u0 {1,S} """, thermo = ThermoData( @@ -42526,11 +42526,11 @@ entry( index = 1149, - label = "Ss-SsCd", + label = "S2s-SsCd", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 Cd u0 {1,S} """, thermo = ThermoData( @@ -42548,11 +42548,11 @@ entry( index = 1150, - label = "Ss-SsCt", + label = "S2s-SsCt", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 Ct u0 {1,S} """, thermo = ThermoData( @@ -42570,11 +42570,11 @@ entry( index = 1151, - label = "Ss-SsCb", + label = "S2s-SsCb", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 Cb u0 {1,S} """, thermo = ThermoData( @@ -42592,13 +42592,13 @@ entry( index = 1159, - label = "Ss-C=SSs", + label = "S2s-C=SSs", group = """ -1 * Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} +1 * S2s u0 {2,S} {3,S} +2 S2s u0 {1,S} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42615,10 +42615,10 @@ entry( index = -1, - label = "Ss-CC", + label = "S2s-CC", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 C u0 {1,S} 3 C u0 {1,S} """, @@ -42632,10 +42632,10 @@ entry( index = 1137, - label = "Ss-CsCs", + label = "S2s-CsCs", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} """, @@ -42654,10 +42654,10 @@ entry( index = 1138, - label = "Ss-CsCd", + label = "S2s-CsCd", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cd u0 {1,S} """, @@ -42676,13 +42676,13 @@ entry( index = 1463, - label = "Ss-CsCO", + label = "S2s-CsCO", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 CO u0 {1,S} {4,D} -4 Od u0 {3,D} +4 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42699,10 +42699,10 @@ entry( index = 1139, - label = "Ss-CsCt", + label = "S2s-CsCt", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Ct u0 {1,S} """, @@ -42721,10 +42721,10 @@ entry( index = 1140, - label = "Ss-CsCb", + label = "S2s-CsCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 Cb u0 {1,S} """, @@ -42743,10 +42743,10 @@ entry( index = 1141, - label = "Ss-CdCd", + label = "S2s-CdCd", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cd u0 {1,S} """, @@ -42765,10 +42765,10 @@ entry( index = 1142, - label = "Ss-CdCt", + label = "S2s-CdCt", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 Ct u0 {1,S} """, @@ -42787,10 +42787,10 @@ entry( index = 1143, - label = "Ss-CdCb", + label = "S2s-CdCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 Cb u0 {1,S} """, @@ -42809,10 +42809,10 @@ entry( index = 1144, - label = "Ss-CtCt", + label = "S2s-CtCt", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} """, @@ -42831,10 +42831,10 @@ entry( index = 1145, - label = "Ss-CtCb", + label = "S2s-CtCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} 3 Cb u0 {1,S} """, @@ -42853,10 +42853,10 @@ entry( index = 1146, - label = "Ss-CbCb", + label = "S2s-CbCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} """, @@ -42875,13 +42875,13 @@ entry( index = 1154, - label = "Ss-C=SCs", + label = "S2s-C=SCs", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42898,13 +42898,13 @@ entry( index = 1156, - label = "Ss-C=SCt", + label = "S2s-C=SCt", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 Ct u0 {1,S} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42921,14 +42921,14 @@ entry( index = 1158, - label = "Ss-C=SC=S", + label = "S2s-C=SC=S", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 CS u0 {1,S} {5,D} -4 Sd u0 {2,D} -5 Sd u0 {3,D} +4 S2d u0 {2,D} +5 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42945,13 +42945,13 @@ entry( index = 1155, - label = "Ss-C=SCd", + label = "S2s-C=SCd", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} 3 CS u0 {1,S} {4,D} -4 Sd u0 {3,D} +4 S2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42968,13 +42968,13 @@ entry( index = 1157, - label = "Ss-C=SCb", + label = "S2s-C=SCb", group = """ -1 * Ss u0 {2,S} {3,S} +1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} 3 Cb u0 {1,S} -4 Sd u0 {2,D} +4 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42994,7 +42994,7 @@ label = "N", group = """ -1 * [N1d,N3s,N3d,N3t,N5s,N5d,N5dd,N5t] u0 +1 * [N1dc,N3s,N3d,N3t,N5sc,N5dc,N5dd,N5tc] u0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43011,10 +43011,10 @@ entry( index = 1922, - label = "N1d", + label = "N1dc", group = """ -1 * N1d u0 p2 +1 * N1dc u0 p2 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43122,7 +43122,7 @@ 2 CO u0 {1,S} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43261,7 +43261,7 @@ 2 CO u0 {1,S} {5,D} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43285,7 +43285,7 @@ 2 CO u0 {1,S} {5,D} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43309,8 +43309,8 @@ 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} 4 H u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43452,7 +43452,7 @@ 2 CO u0 {1,S} {5,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43476,8 +43476,8 @@ 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} 4 Cs u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43501,8 +43501,8 @@ 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43667,7 +43667,7 @@ 2 Cs u0 {1,S} 3 H u0 {1,S} 4 N3d u0 {1,S} {5,D} -5 Od u0 {4,D} +5 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43690,9 +43690,9 @@ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 H u0 {1,S} -4 N5d u0 {1,S} {5,D} {6,S} -5 Od u0 {4,D} -6 Os u0 {4,S} +4 N5dc u0 {1,S} {5,D} {6,S} +5 O2d u0 {4,D} +6 O2s u0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43810,7 +43810,7 @@ 2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 N3d u0 {1,S} {5,D} -5 Od u0 {4,D} +5 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43833,9 +43833,9 @@ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 N5d u0 {1,S} {5,D} {6,S} -5 Od u0 {4,D} -6 Os u0 {4,S} +4 N5dc u0 {1,S} {5,D} {6,S} +5 O2d u0 {4,D} +6 O2s u0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43906,7 +43906,7 @@ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 H u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43929,7 +43929,7 @@ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43950,7 +43950,7 @@ group = """ 1 * N3s u0 {2,S} {3,S} {4,S} -2 Os u0 {1,S} +2 O2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -44054,8 +44054,8 @@ group = """ 1 * N3d u0 {2,D} {3,S} -2 Od u0 {1,D} -3 Os u0 {1,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -44076,7 +44076,7 @@ group = """ 1 * N3d u0 {2,D} {3,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 N3s u0 {1,S} """, thermo = ThermoData( @@ -44120,7 +44120,7 @@ group = """ 1 * N3d u0 {2,D} {3,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cs u0 {1,S} """, thermo = ThermoData( @@ -44204,10 +44204,10 @@ entry( index = 1913, - label = "N5d", + label = "N5dc", group = """ -1 * N5d u0 +1 * N5dc u0 """, thermo = None, shortDesc = u"""""", @@ -44219,12 +44219,12 @@ entry( index = 1914, - label = "N5d-OdOsCs", + label = "N5dc-OdOsCs", group = """ -1 * N5d u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Os u0 {1,S} +1 * N5dc u0 {2,D} {3,S} {4,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} 4 Cs u0 {1,S} """, thermo = ThermoData( @@ -44242,12 +44242,12 @@ entry( index = 1915, - label = "N5d-OdOsCd", + label = "N5dc-OdOsCd", group = """ -1 * N5d u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Os u0 {1,S} +1 * N5dc u0 {2,D} {3,S} {4,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} 4 Cd u0 {1,S} """, thermo = ThermoData( @@ -44265,13 +44265,13 @@ entry( index = 1916, - label = "N5d-OdOsOs", + label = "N5dc-OdOsOs", group = """ -1 * N5d u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Os u0 {1,S} -4 Os u0 {1,S} +1 * N5dc u0 {2,D} {3,S} {4,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -44288,12 +44288,12 @@ entry( index = 1917, - label = "N5d-OdOsN3s", + label = "N5dc-OdOsN3s", group = """ -1 * N5d u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 Os u0 {1,S} +1 * N5dc u0 {2,D} {3,S} {4,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} 4 N3s u0 {1,S} """, thermo = ThermoData( @@ -44334,18 +44334,18 @@ L4: Cbf-CbfCbfCbf L3: Cb L4: Cb-H - L4: Cb-Os - L4: Cb-Ss + L4: Cb-O2s + L4: Cb-S2s L4: Cb-N3s L4: Cb-C L5: Cb-Cs L5: Cb-Cds - L6: Cb-(Cds-Od) + L6: Cb-(Cds-O2d) L6: Cb-(Cds-Cd) L7: Cb-(Cds-Cds) L7: Cb-(Cds-Cdd) - L8: Cb-(Cds-Cdd-Od) - L8: Cb-(Cds-Cdd-Sd) + L8: Cb-(Cds-Cdd-O2d) + L8: Cb-(Cds-Cdd-S2d) L8: Cb-(Cds-Cdd-Cd) L5: Cb-Ct L6: Cb-(CtN3t) @@ -44364,12 +44364,12 @@ L4: Ct-CtC L5: Ct-CtCs L5: Ct-CtCds - L6: Ct-Ct(Cds-Od) + L6: Ct-Ct(Cds-O2d) L6: Ct-Ct(Cds-Cd) L7: Ct-Ct(Cds-Cds) L7: Ct-Ct(Cds-Cdd) - L8: Ct-Ct(Cds-Cdd-Od) - L8: Ct-Ct(Cds-Cdd-Sd) + L8: Ct-Ct(Cds-Cdd-O2d) + L8: Ct-Ct(Cds-Cdd-S2d) L8: Ct-Ct(Cds-Cdd-Cd) L5: Ct-CtCt L6: Ct-Ct(CtN3t) @@ -44383,23 +44383,23 @@ L4: Cdd-CdOd L5: Cdd-CdsOd L5: Cdd-CddOd - L6: Cdd-(Cdd-Od)Od - L6: Cdd-(Cdd-Cd)Od + L6: Cdd-(Cdd-O2d)O2d + L6: Cdd-(Cdd-Cd)O2d L4: Cdd-CdSd L5: Cdd-CdsSd L5: Cdd-CddSd - L6: Cdd-(Cdd-Sd)Sd - L6: Cdd-(Cdd-Cd)Sd + L6: Cdd-(Cdd-S2d)S2d + L6: Cdd-(Cdd-Cd)S2d L4: Cdd-CdCd L5: Cdd-CddCdd - L6: Cdd-(Cdd-Od)(Cdd-Od) - L6: Cdd-(Cdd-Sd)(Cdd-Sd) - L6: Cdd-(Cdd-Od)(Cdd-Cd) - L6: Cdd-(Cdd-Sd)(Cdd-Cd) + L6: Cdd-(Cdd-O2d)(Cdd-O2d) + L6: Cdd-(Cdd-S2d)(Cdd-S2d) + L6: Cdd-(Cdd-O2d)(Cdd-Cd) + L6: Cdd-(Cdd-S2d)(Cdd-Cd) L6: Cdd-(Cdd-Cd)(Cdd-Cd) L5: Cdd-CddCds - L6: Cdd-(Cdd-Od)Cds - L6: Cdd-(Cdd-Sd)Cds + L6: Cdd-(Cdd-O2d)Cds + L6: Cdd-(Cdd-S2d)Cds L6: Cdd-(Cdd-Cd)Cds L5: Cdd-CdsCds L3: Cds @@ -44417,94 +44417,94 @@ L4: Cds-OdCH L5: Cds-OdCsH L5: Cds-OdCdsH - L6: Cds-Od(Cds-Od)H - L6: Cds-Od(Cds-Cd)H - L7: Cds-Od(Cds-Cds)H - L7: Cds-Od(Cds-Cdd)H - L8: Cds-Od(Cds-Cdd-Od)H - L8: Cds-Od(Cds-Cdd-Cd)H + L6: Cds-O2d(Cds-O2d)H + L6: Cds-O2d(Cds-Cd)H + L7: Cds-O2d(Cds-Cds)H + L7: Cds-O2d(Cds-Cdd)H + L8: Cds-O2d(Cds-Cdd-O2d)H + L8: Cds-O2d(Cds-Cdd-Cd)H L5: Cds-OdCtH L5: Cds-OdCbH L4: Cds-OdCOs L5: Cds-OdCsOs L5: Cds-OdCdsOs - L6: Cds-Od(Cds-Od)Os - L6: Cds-Od(Cds-Cd)Os - L7: Cds-Od(Cds-Cds)Os - L7: Cds-Od(Cds-Cdd)Os - L8: Cds-Od(Cds-Cdd-Od)Os - L8: Cds-Od(Cds-Cdd-Cd)Os + L6: Cds-O2d(Cds-O2d)O2s + L6: Cds-O2d(Cds-Cd)O2s + L7: Cds-O2d(Cds-Cds)O2s + L7: Cds-O2d(Cds-Cdd)O2s + L8: Cds-O2d(Cds-Cdd-O2d)O2s + L8: Cds-O2d(Cds-Cdd-Cd)O2s L5: Cds-OdCtOs L5: Cds-OdCbOs L4: Cds-OdCC L5: Cds-OdCsCs L5: Cds-OdCdsCs - L6: Cds-Od(Cds-Od)Cs - L6: Cds-Od(Cds-Cd)Cs - L7: Cds-Od(Cds-Cds)Cs - L7: Cds-Od(Cds-Cdd)Cs - L8: Cds-Od(Cds-Cdd-Od)Cs - L8: Cds-Od(Cds-Cdd-Cd)Cs + L6: Cds-O2d(Cds-O2d)Cs + L6: Cds-O2d(Cds-Cd)Cs + L7: Cds-O2d(Cds-Cds)Cs + L7: Cds-O2d(Cds-Cdd)Cs + L8: Cds-O2d(Cds-Cdd-O2d)Cs + L8: Cds-O2d(Cds-Cdd-Cd)Cs L5: Cds-OdCdsCds - L6: Cds-Od(Cds-Od)(Cds-Od) - L6: Cds-Od(Cds-Cd)(Cds-Od) - L7: Cds-Od(Cds-Cds)(Cds-Od) - L7: Cds-Od(Cds-Cdd)(Cds-Od) - L8: Cds-Od(Cds-Cdd-Od)(Cds-Od) - L8: Cds-Od(Cds-Cdd-Cd)(Cds-Od) - L6: Cds-Od(Cds-Cd)(Cds-Cd) - L7: Cds-Od(Cds-Cds)(Cds-Cds) - L7: Cds-Od(Cds-Cdd)(Cds-Cds) - L8: Cds-Od(Cds-Cdd-Od)(Cds-Cds) - L8: Cds-Od(Cds-Cdd-Cd)(Cds-Cds) - L7: Cds-Od(Cds-Cdd)(Cds-Cdd) - L8: Cds-Od(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Od) - L8: Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L6: Cds-O2d(Cds-O2d)(Cds-O2d) + L6: Cds-O2d(Cds-Cd)(Cds-O2d) + L7: Cds-O2d(Cds-Cds)(Cds-O2d) + L7: Cds-O2d(Cds-Cdd)(Cds-O2d) + L8: Cds-O2d(Cds-Cdd-O2d)(Cds-O2d) + L8: Cds-O2d(Cds-Cdd-Cd)(Cds-O2d) + L6: Cds-O2d(Cds-Cd)(Cds-Cd) + L7: Cds-O2d(Cds-Cds)(Cds-Cds) + L7: Cds-O2d(Cds-Cdd)(Cds-Cds) + L8: Cds-O2d(Cds-Cdd-O2d)(Cds-Cds) + L8: Cds-O2d(Cds-Cdd-Cd)(Cds-Cds) + L7: Cds-O2d(Cds-Cdd)(Cds-Cdd) + L8: Cds-O2d(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-O2d) + L8: Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cds-OdCtCs L5: Cds-OdCtCds - L6: Cds-OdCt(Cds-Od) + L6: Cds-OdCt(Cds-O2d) L6: Cds-OdCt(Cds-Cd) L7: Cds-OdCt(Cds-Cds) L7: Cds-OdCt(Cds-Cdd) - L8: Cds-OdCt(Cds-Cdd-Od) + L8: Cds-OdCt(Cds-Cdd-O2d) L8: Cds-OdCt(Cds-Cdd-Cd) L5: Cds-OdCtCt L5: Cds-OdCbCs L5: Cds-OdCbCds - L6: Cds-OdCb(Cds-Od) + L6: Cds-OdCb(Cds-O2d) L6: Cds-OdCb(Cds-Cd) L7: Cds-OdCb(Cds-Cds) L7: Cds-OdCb(Cds-Cdd) - L8: Cds-OdCb(Cds-Cdd-Od) + L8: Cds-OdCb(Cds-Cdd-O2d) L8: Cds-OdCb(Cds-Cdd-Cd) L5: Cds-OdCbCt L5: Cds-OdCbCb L4: Cds-CdHH L5: Cds-CdsHH L5: Cds-CddHH - L6: Cds-(Cdd-Od)HH - L6: Cds-(Cdd-Sd)HH + L6: Cds-(Cdd-O2d)HH + L6: Cds-(Cdd-S2d)HH L6: Cds-(Cdd-Cd)HH L4: Cds-CdOsH L5: Cds-CdsOsH L5: Cds-CddOsH - L6: Cds-(Cdd-Od)OsH + L6: Cds-(Cdd-O2d)OsH L6: Cds-(Cdd-Cd)OsH L4: Cds-CdSsH L5: Cds-CdsSsH L5: Cds-CddSsH - L6: Cds-(Cdd-Sd)SsH + L6: Cds-(Cdd-S2d)SsH L6: Cds-(Cdd-Cd)SsH L4: Cds-CdOsOs L5: Cds-CdsOsOs L5: Cds-CddOsOs - L6: Cds-(Cdd-Od)OsOs + L6: Cds-(Cdd-O2d)OsOs L6: Cds-(Cdd-Cd)OsOs L4: Cds-CdSsSs L5: Cds-CdsSsSs L5: Cds-CddSsSs - L6: Cds-(Cdd-Sd)SsSs + L6: Cds-(Cdd-S2d)SsSs L6: Cds-(Cdd-Cd)SsSs L4: Cds-CdCH L5: Cds-CdsCsH @@ -44514,109 +44514,109 @@ L7: Cds-Cds(Cds-Cds)H L7: Cds-Cds(Cds-Cdd)H L8: Cd-Cd(CCO)H - L8: Cds-Cds(Cds-Cdd-Sd)H + L8: Cds-Cds(Cds-Cdd-S2d)H L8: Cds-Cds(Cds-Cdd-Cd)H L5: Cds-CdsCtH L6: Cds-CdsH(CtN3t) L5: Cds-CdsCbH L5: Cds-CddCsH - L6: Cds-(Cdd-Od)CsH - L6: Cds-(Cdd-Sd)CsH + L6: Cds-(Cdd-O2d)CsH + L6: Cds-(Cdd-S2d)CsH L6: Cds-(Cdd-Cd)CsH L5: Cds-CddCdsH - L6: Cds-(Cdd-Od)(Cds-Od)H - L6: Cds-(Cdd-Od)(Cds-Cd)H - L7: Cds-(Cdd-Od)(Cds-Cds)H - L7: Cds-(Cdd-Od)(Cds-Cdd)H - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)H - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)H - L6: Cds-(Cdd-Sd)(Cds-Cd)H - L7: Cds-(Cdd-Sd)(Cds-Cds)H - L7: Cds-(Cdd-Sd)(Cds-Cdd)H - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)H - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)H - L6: Cds-(Cdd-Cd)(Cds-Od)H + L6: Cds-(Cdd-O2d)(Cds-O2d)H + L6: Cds-(Cdd-O2d)(Cds-Cd)H + L7: Cds-(Cdd-O2d)(Cds-Cds)H + L7: Cds-(Cdd-O2d)(Cds-Cdd)H + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)H + L8: Cds-(Cdd-O2d)(Cds-Cdd-Cd)H + L6: Cds-(Cdd-S2d)(Cds-Cd)H + L7: Cds-(Cdd-S2d)(Cds-Cds)H + L7: Cds-(Cdd-S2d)(Cds-Cdd)H + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)H + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)H + L6: Cds-(Cdd-Cd)(Cds-O2d)H L6: Cds-(Cdd-Cd)(Cds-Cd)H L7: Cds-(Cdd-Cd)(Cds-Cds)H L7: Cds-(Cdd-Cd)(Cds-Cdd)H - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)H - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)H + L8: Cds-(Cdd-Cd)(Cds-Cdd-O2d)H + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)H L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)H L5: Cds-CddCtH - L6: Cds-(Cdd-Od)CtH - L6: Cds-(Cdd-Sd)CtH + L6: Cds-(Cdd-O2d)CtH + L6: Cds-(Cdd-S2d)CtH L6: Cds-(Cdd-Cd)CtH L5: Cds-CddCbH - L6: Cds-(Cdd-Od)CbH - L6: Cds-(Cdd-Sd)CbH + L6: Cds-(Cdd-O2d)CbH + L6: Cds-(Cdd-S2d)CbH L6: Cds-(Cdd-Cd)CbH L5: Cds-(Cdd-Cd)C=SH - L5: Cds-(Cdd-Sd)C=SH + L5: Cds-(Cdd-S2d)C=SH L5: Cds-CdsC=SH L4: Cds-CdCO L5: Cds-CdsCdsOs - L6: Cds-Cds(Cds-Od)Os - L6: Cds-Cds(Cds-Cd)Os - L7: Cds-Cds(Cds-Cds)Os - L7: Cds-Cds(Cds-Cdd)Os - L8: Cds-Cds(Cds-Cdd-Od)Os - L8: Cds-Cds(Cds-Cdd-Cd)Os + L6: Cds-Cds(Cds-O2d)O2s + L6: Cds-Cds(Cds-Cd)O2s + L7: Cds-Cds(Cds-Cds)O2s + L7: Cds-Cds(Cds-Cdd)O2s + L8: Cds-Cds(Cds-Cdd-O2d)O2s + L8: Cds-Cds(Cds-Cdd-Cd)O2s L5: Cds-CdsCtOs L5: Cds-CdsCbOs L5: Cds-CddCdsOs - L6: Cds-(Cdd-Od)(Cds-Od)Os - L6: Cds-(Cdd-Od)(Cds-Cd)Os - L7: Cds-(Cdd-Od)(Cds-Cds)Os - L7: Cds-(Cdd-Od)(Cds-Cdd)Os - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Os - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Os - L6: Cds-(Cdd-Cd)(Cds-Cd)Os - L7: Cds-(Cdd-Cd)(Cds-Cds)Os - L7: Cds-(Cdd-Cd)(Cds-Cdd)Os - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Os - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os + L6: Cds-(Cdd-O2d)(Cds-O2d)O2s + L6: Cds-(Cdd-O2d)(Cds-Cd)O2s + L7: Cds-(Cdd-O2d)(Cds-Cds)O2s + L7: Cds-(Cdd-O2d)(Cds-Cdd)O2s + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)O2s + L8: Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s + L6: Cds-(Cdd-Cd)(Cds-Cd)O2s + L7: Cds-(Cdd-Cd)(Cds-Cds)O2s + L7: Cds-(Cdd-Cd)(Cds-Cdd)O2s + L8: Cds-(Cdd-Cd)(Cds-Cdd-O2d)O2s + L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s L5: Cds-CddCtOs - L6: Cds-(Cdd-Od)CtOs + L6: Cds-(Cdd-O2d)CtOs L6: Cds-(Cdd-Cd)CtOs L5: Cds-CddCbOs - L6: Cds-(Cdd-Od)CbOs + L6: Cds-(Cdd-O2d)CbOs L6: Cds-(Cdd-Cd)CbOs L5: Cd-CdCsOs L6: Cds-CdsCsOs L6: Cds-CddCsOs - L7: Cds-(Cdd-Od)CsOs + L7: Cds-(Cdd-O2d)CsOs L7: Cds-(Cdd-Cd)CsOs L4: Cds-CdCS L5: Cds-CdsCsSs L5: Cds-CdsCdsSs - L6: Cds-Cds(Cds-Cd)Ss - L7: Cds-Cds(Cds-Cds)Ss - L7: Cds-Cds(Cds-Cdd)Ss - L8: Cds-Cds(Cds-Cdd-Sd)Ss - L8: Cds-Cds(Cds-Cdd-Cd)Ss + L6: Cds-Cds(Cds-Cd)S2s + L7: Cds-Cds(Cds-Cds)S2s + L7: Cds-Cds(Cds-Cdd)S2s + L8: Cds-Cds(Cds-Cdd-S2d)S2s + L8: Cds-Cds(Cds-Cdd-Cd)S2s L5: Cds-CdsCtSs L5: Cds-CdsCbSs L5: Cds-CddCsSs - L6: Cds-(Cdd-Sd)CsSs + L6: Cds-(Cdd-S2d)CsSs L6: Cds-(Cdd-Cd)CsSs L5: Cds-CddCdsSs - L6: Cds-(Cdd-Sd)(Cds-Cd)Ss - L7: Cds-(Cdd-Sd)(Cds-Cds)Ss - L7: Cds-(Cdd-Sd)(Cds-Cdd)Ss - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ss - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ss - L6: Cds-(Cdd-Cd)(Cds-Cd)Ss - L7: Cds-(Cdd-Cd)(Cds-Cds)Ss - L7: Cds-(Cdd-Cd)(Cds-Cdd)Ss - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ss - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ss + L6: Cds-(Cdd-S2d)(Cds-Cd)S2s + L7: Cds-(Cdd-S2d)(Cds-Cds)S2s + L7: Cds-(Cdd-S2d)(Cds-Cdd)S2s + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)S2s + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)S2s + L6: Cds-(Cdd-Cd)(Cds-Cd)S2s + L7: Cds-(Cdd-Cd)(Cds-Cds)S2s + L7: Cds-(Cdd-Cd)(Cds-Cdd)S2s + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)S2s + L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)S2s L5: Cds-CddCtSs - L6: Cds-(Cdd-Sd)CtSs + L6: Cds-(Cdd-S2d)CtSs L6: Cds-(Cdd-Cd)CtSs L5: Cds-CddCbSs - L6: Cds-(Cdd-Sd)CbSs + L6: Cds-(Cdd-S2d)CbSs L6: Cds-(Cdd-Cd)CbSs - L5: Cds-(Cdd-Sd)C=SSs + L5: Cds-(Cdd-S2d)C=SSs L5: Cds-CdsC=SSs L4: Cds-CdCC L5: Cds-CdsCsCs @@ -44626,186 +44626,186 @@ L7: Cds-Cds(Cds-Cds)Cs L7: Cds-Cds(Cds-Cdd)Cs L8: Cd-CdCs(CCO) - L8: Cds-Cds(Cds-Cdd-Sd)Cs + L8: Cds-Cds(Cds-Cdd-S2d)Cs L8: Cds-Cds(Cds-Cdd-Cd)Cs L5: Cds-CdsCdsCds - L6: Cds-Cds(Cds-Od)(Cds-Od) - L6: Cds-Cds(Cds-Od)(Cds-Cd) - L7: Cds-Cds(Cds-Od)(Cds-Cds) - L7: Cds-Cds(Cds-Od)(Cds-Cdd) - L8: Cds-Cds(Cds-Od)(Cds-Cdd-Od) - L8: Cds-Cds(Cds-Od)(Cds-Cdd-Cd) + L6: Cds-Cds(Cds-O2d)(Cds-O2d) + L6: Cds-Cds(Cds-O2d)(Cds-Cd) + L7: Cds-Cds(Cds-O2d)(Cds-Cds) + L7: Cds-Cds(Cds-O2d)(Cds-Cdd) + L8: Cds-Cds(Cds-O2d)(Cds-Cdd-O2d) + L8: Cds-Cds(Cds-O2d)(Cds-Cdd-Cd) L6: Cds-Cds(Cds-Cd)(Cds-Cd) L7: Cds-Cds(Cds-Cds)(Cds-Cds) L7: Cds-Cds(Cds-Cds)(Cds-Cdd) - L8: Cds-Cds(Cds-Cds)(Cds-Cdd-Od) - L8: Cds-Cds(Cds-Cds)(Cds-Cdd-Sd) + L8: Cds-Cds(Cds-Cds)(Cds-Cdd-O2d) + L8: Cds-Cds(Cds-Cds)(Cds-Cdd-S2d) L8: Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) L7: Cds-Cds(Cds-Cdd)(Cds-Cdd) - L8: Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L8: Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-Cd) L8: Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cds-CdsCtCs L6: Cd-CdCs(CtN3t) L5: Cds-CdsCtCds - L6: Cds-CdsCt(Cds-Od) + L6: Cds-CdsCt(Cds-O2d) L6: Cds-CdsCt(Cds-Cd) L7: Cds-Cds(Cds-Cds)Ct L7: Cds-Cds(Cds-Cdd)Ct - L8: Cds-Cds(Cds-Cdd-Od)Ct - L8: Cds-Cds(Cds-Cdd-Sd)Ct + L8: Cds-Cds(Cds-Cdd-O2d)Ct + L8: Cds-Cds(Cds-Cdd-S2d)Ct L8: Cds-Cds(Cds-Cdd-Cd)Ct L5: Cds-CdsCtCt L6: Cds-Cd(CtN3t)(CtN3t) L5: Cds-CdsCbCs L5: Cds-CdsCbCds - L6: Cds-CdsCb(Cds-Od) + L6: Cds-CdsCb(Cds-O2d) L6: Cds-Cds(Cds-Cd)Cb L7: Cds-Cds(Cds-Cds)Cb L7: Cds-Cds(Cds-Cdd)Cb - L8: Cds-Cds(Cds-Cdd-Od)Cb - L8: Cds-Cds(Cds-Cdd-Sd)Cb + L8: Cds-Cds(Cds-Cdd-O2d)Cb + L8: Cds-Cds(Cds-Cdd-S2d)Cb L8: Cds-Cds(Cds-Cdd-Cd)Cb L5: Cds-CdsCbCt L5: Cds-CdsCbCb L5: Cds-CddCsCs - L6: Cds-(Cdd-Od)CsCs - L6: Cds-(Cdd-Sd)CsCs + L6: Cds-(Cdd-O2d)CsCs + L6: Cds-(Cdd-S2d)CsCs L6: Cds-(Cdd-Cd)CsCs L5: Cds-CddCdsCs - L6: Cds-(Cdd-Od)(Cds-Od)Cs - L6: Cds-(Cdd-Od)(Cds-Cd)Cs - L7: Cds-(Cdd-Od)(Cds-Cds)Cs - L7: Cds-(Cdd-Od)(Cds-Cdd)Cs - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Cs - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs - L6: Cds-(Cdd-Sd)(Cds-Cd)Cs - L7: Cds-(Cdd-Sd)(Cds-Cds)Cs - L7: Cds-(Cdd-Sd)(Cds-Cdd)Cs - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cs - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cs + L6: Cds-(Cdd-O2d)(Cds-O2d)Cs + L6: Cds-(Cdd-O2d)(Cds-Cd)Cs + L7: Cds-(Cdd-O2d)(Cds-Cds)Cs + L7: Cds-(Cdd-O2d)(Cds-Cdd)Cs + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs + L8: Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs + L6: Cds-(Cdd-S2d)(Cds-Cd)Cs + L7: Cds-(Cdd-S2d)(Cds-Cds)Cs + L7: Cds-(Cdd-S2d)(Cds-Cdd)Cs + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cs + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cs L6: Cds-(Cdd-Cd)(Cds-Cd)Cs L7: Cds-(Cdd-Cd)(Cds-Cds)Cs L7: Cds-(Cdd-Cd)(Cds-Cdd)Cs - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs + L8: Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cs + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cs L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs L5: Cds-CddCdsCds - L6: Cds-(Cdd-Od)(Cds-Od)(Cds-Od) - L6: Cds-(Cdd-Od)(Cds-Cd)(Cds-Od) - L7: Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) - L7: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od) - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od) - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) - L6: Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd) - L7: Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) - L7: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds) - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) - L7: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd) - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cds-(Cdd-Cd)(Cds-Od)(Cds-Od) - L6: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd) - L7: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) - L7: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd) - L8: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od) - L8: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) - L6: Cds-(Cdd-Sd)(Cds-Cd)(Cds-Cd) - L7: Cds-(Cdd-Sd)(Cds-Cds)(Cds-Cds) - L7: Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cds) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cds) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cds) - L7: Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cdd) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L6: Cds-(Cdd-O2d)(Cds-O2d)(Cds-O2d) + L6: Cds-(Cdd-O2d)(Cds-Cd)(Cds-O2d) + L7: Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d) + L7: Cds-(Cdd-O2d)(Cds-Cdd)(Cds-O2d) + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-O2d) + L8: Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d) + L6: Cds-(Cdd-O2d)(Cds-Cd)(Cds-Cd) + L7: Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds) + L7: Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cds) + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds) + L8: Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds) + L7: Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cdd) + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L6: Cds-(Cdd-Cd)(Cds-O2d)(Cds-O2d) + L6: Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cd) + L7: Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds) + L7: Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd) + L8: Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-O2d) + L8: Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd) + L6: Cds-(Cdd-S2d)(Cds-Cd)(Cds-Cd) + L7: Cds-(Cdd-S2d)(Cds-Cds)(Cds-Cds) + L7: Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cds) + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cds) + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cds) + L7: Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cdd) + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd) + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L6: Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd) L7: Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) L7: Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cds) + L8: Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds) + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cds) L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) L7: Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L8: Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-Cd) L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cds-CddCtCs - L6: Cds-(Cdd-Od)CtCs - L6: Cds-(Cdd-Sd)CtCs + L6: Cds-(Cdd-O2d)CtCs + L6: Cds-(Cdd-S2d)CtCs L6: Cds-(Cdd-Cd)CtCs L5: Cds-CddCtCds - L6: Cds-(Cdd-Od)(Cds-Od)Ct - L6: Cds-(Cdd-Od)(Cds-Cd)Ct - L7: Cds-(Cdd-Od)(Cds-Cds)Ct - L7: Cds-(Cdd-Od)(Cds-Cdd)Ct - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Ct - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct - L6: Cds-(Cdd-Sd)(Cds-Cd)Ct - L7: Cds-(Cdd-Sd)(Cds-Cds)Ct - L7: Cds-(Cdd-Sd)(Cds-Cdd)Ct - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ct - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ct + L6: Cds-(Cdd-O2d)(Cds-O2d)Ct + L6: Cds-(Cdd-O2d)(Cds-Cd)Ct + L7: Cds-(Cdd-O2d)(Cds-Cds)Ct + L7: Cds-(Cdd-O2d)(Cds-Cdd)Ct + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)Ct + L8: Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct + L6: Cds-(Cdd-S2d)(Cds-Cd)Ct + L7: Cds-(Cdd-S2d)(Cds-Cds)Ct + L7: Cds-(Cdd-S2d)(Cds-Cdd)Ct + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)Ct + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)Ct L6: Cds-(Cdd-Cd)(Cds-Cd)Ct L7: Cds-(Cdd-Cd)(Cds-Cds)Ct L7: Cds-(Cdd-Cd)(Cds-Cdd)Ct - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct + L8: Cds-(Cdd-Cd)(Cds-Cdd-O2d)Ct + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)Ct L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct L5: Cds-CddCtCt - L6: Cds-(Cdd-Od)CtCt - L6: Cds-(Cdd-Sd)CtCt + L6: Cds-(Cdd-O2d)CtCt + L6: Cds-(Cdd-S2d)CtCt L6: Cds-(Cdd-Cd)CtCt L5: Cds-CddCbCs - L6: Cds-(Cdd-Od)CbCs - L6: Cds-(Cdd-Sd)CbCs + L6: Cds-(Cdd-O2d)CbCs + L6: Cds-(Cdd-S2d)CbCs L6: Cds-(Cdd-Cd)CbCs L5: Cds-CddCbCds - L6: Cds-(Cdd-Od)(Cds-Od)Cb - L6: Cds-(Cdd-Od)(Cds-Cd)Cb - L7: Cds-(Cdd-Od)(Cds-Cds)Cb - L7: Cds-(Cdd-Od)(Cds-Cdd)Cb - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Cb - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb - L6: Cds-(Cdd-Sd)(Cds-Cd)Cb - L7: Cds-(Cdd-Sd)(Cds-Cds)Cb - L7: Cds-(Cdd-Sd)(Cds-Cdd)Cb - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cb - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cb + L6: Cds-(Cdd-O2d)(Cds-O2d)Cb + L6: Cds-(Cdd-O2d)(Cds-Cd)Cb + L7: Cds-(Cdd-O2d)(Cds-Cds)Cb + L7: Cds-(Cdd-O2d)(Cds-Cdd)Cb + L8: Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cb + L8: Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb + L6: Cds-(Cdd-S2d)(Cds-Cd)Cb + L7: Cds-(Cdd-S2d)(Cds-Cds)Cb + L7: Cds-(Cdd-S2d)(Cds-Cdd)Cb + L8: Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cb + L8: Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cb L6: Cds-(Cdd-Cd)(Cds-Cd)Cb L7: Cds-(Cdd-Cd)(Cds-Cds)Cb L7: Cds-(Cdd-Cd)(Cds-Cdd)Cb - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb - L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb + L8: Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cb + L8: Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cb L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb L5: Cds-CddCbCt - L6: Cds-(Cdd-Od)CbCt - L6: Cds-(Cdd-Sd)CbCt + L6: Cds-(Cdd-O2d)CbCt + L6: Cds-(Cdd-S2d)CbCt L6: Cds-(Cdd-Cd)CbCt L5: Cds-CddCbCb - L6: Cds-(Cdd-Od)CbCb - L6: Cds-(Cdd-Sd)CbCb + L6: Cds-(Cdd-O2d)CbCb + L6: Cds-(Cdd-S2d)CbCb L6: Cds-(Cdd-Cd)CbCb L5: Cds-CdsC=SC=S L5: Cds-(Cdd-Cd)C=S(Cds-Cd) L6: Cds-(Cdd-Cd)C=S(Cds-Cds) L6: Cds-(Cdd-Cd)C=S(Cds-Cdd) L7: Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd) - L7: Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd) - L5: Cds-(Cdd-Sd)C=SCs - L5: Cds-(Cdd-Sd)C=SCt - L5: Cds-(Cdd-Sd)C=SCb + L7: Cds-(Cdd-Cd)C=S(Cds-Cdd-S2d) + L5: Cds-(Cdd-S2d)C=SCs + L5: Cds-(Cdd-S2d)C=SCt + L5: Cds-(Cdd-S2d)C=SCb L5: Cds-(Cdd-Cd)C=SC=S - L5: Cds-(Cdd-Sd)(Cds-Cd)C=S - L6: Cds-(Cdd-Sd)(Cds-Cds)C=S - L6: Cds-(Cdd-Sd)(Cds-Cdd)C=S - L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S - L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S + L5: Cds-(Cdd-S2d)(Cds-Cd)C=S + L6: Cds-(Cdd-S2d)(Cds-Cds)C=S + L6: Cds-(Cdd-S2d)(Cds-Cdd)C=S + L7: Cds-(Cdd-S2d)(Cds-Cdd-S2d)C=S + L7: Cds-(Cdd-S2d)(Cds-Cdd-Cd)C=S L5: Cds-CdsCbC=S L5: Cds-CdsCtC=S L5: Cds-CdsC=SCs @@ -44813,8 +44813,8 @@ L6: Cds-CdsC=S(Cds-Cds) L6: Cds-CdsC=S(Cds-Cdd) L7: Cds-CdsC=S(Cds-Cdd-Cd) - L7: Cds-CdsC=S(Cds-Cdd-Sd) - L5: Cds-(Cdd-Sd)C=SC=S + L7: Cds-CdsC=S(Cds-Cdd-S2d) + L5: Cds-(Cdd-S2d)C=SC=S L4: Cds-CNH L5: Cd-CdHN3s L5: Cd-CdH(N5dOdOs) @@ -44828,7 +44828,7 @@ L6: C=S-(Cds-Cd)H L7: C=S-(Cds-Cdd)H L8: C=S-(Cds-Cdd-Cd)H - L8: C=S-(Cds-Cdd-Sd)H + L8: C=S-(Cds-Cdd-S2d)H L7: C=S-(Cds-Cds)H L5: C=S-CtH L5: C=S-CbH @@ -44838,7 +44838,7 @@ L6: C=S-Cb(Cds-Cd) L7: C=S-Cb(Cds-Cds) L7: C=S-Cb(Cds-Cdd) - L8: C=S-Cb(Cds-Cdd-Sd) + L8: C=S-Cb(Cds-Cdd-S2d) L8: C=S-Cb(Cds-Cdd-Cd) L5: C=S-CtCt L5: C=S-CbCb @@ -44846,25 +44846,25 @@ L6: C=S-(Cds-Cd)(Cds-Cd) L7: C=S-(Cds-Cdd)(Cds-Cds) L8: C=S-(Cds-Cdd-Cd)(Cds-Cds) - L8: C=S-(Cds-Cdd-Sd)(Cds-Cds) + L8: C=S-(Cds-Cdd-S2d)(Cds-Cds) L7: C=S-(Cds-Cds)(Cds-Cds) L7: C=S-(Cds-Cdd)(Cds-Cdd) L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd) + L8: C=S-(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: C=S-(Cds-Cdd-Cd)(Cds-Cdd-S2d) L5: C=S-CtCds L6: C=S-Ct(Cds-Cd) L7: C=S-Ct(Cds-Cds) L7: C=S-Ct(Cds-Cdd) L8: C=S-Ct(Cds-Cdd-Cd) - L8: C=S-Ct(Cds-Cdd-Sd) + L8: C=S-Ct(Cds-Cdd-S2d) L5: C=S-CbCt L5: C=S-CsCs L5: C=S-CdsCs L6: C=S-(Cds-Cd)Cs L7: C=S-(Cds-Cds)Cs L7: C=S-(Cds-Cdd)Cs - L8: C=S-(Cds-Cdd-Sd)Cs + L8: C=S-(Cds-Cdd-S2d)Cs L8: C=S-(Cds-Cdd-Cd)Cs L5: C=S-CtCs L5: C=S-CbCs @@ -44873,7 +44873,7 @@ L5: C=S-(Cds-Cd)C=S L6: C=S-(Cds-Cdd)C=S L7: C=S-(Cds-Cdd-Cd)C=S - L7: C=S-(Cds-Cdd-Sd)C=S + L7: C=S-(Cds-Cdd-S2d)C=S L6: C=S-(Cds-Cds)C=S L5: C=S-C=SC=S L5: C=S-CbC=S @@ -44882,11 +44882,11 @@ L4: C=S-CSs L5: C=S-CbSs L5: C=S-CdsSs - L6: C=S-(Cds-Cd)Ss - L7: C=S-(Cds-Cds)Ss - L7: C=S-(Cds-Cdd)Ss - L8: C=S-(Cds-Cdd-Cd)Ss - L8: C=S-(Cds-Cdd-Sd)Ss + L6: C=S-(Cds-Cd)S2s + L7: C=S-(Cds-Cds)S2s + L7: C=S-(Cds-Cdd)S2s + L8: C=S-(Cds-Cdd-Cd)S2s + L8: C=S-(Cds-Cdd-S2d)S2s L5: C=S-CtSs L5: C=S-CsSs L5: C=S-C=SSs @@ -44929,12 +44929,12 @@ L4: Cs-CHHH L5: Cs-CsHHH L5: Cs-CdsHHH - L6: Cs-(Cds-Od)HHH + L6: Cs-(Cds-O2d)HHH L6: Cs-(Cds-Cd)HHH L7: Cs-(Cds-Cds)HHH L7: Cs-(Cds-Cdd)HHH - L8: Cs-(Cds-Cdd-Od)HHH - L8: Cs-(Cds-Cdd-Sd)HHH + L8: Cs-(Cds-Cdd-O2d)HHH + L8: Cs-(Cds-Cdd-S2d)HHH L8: Cs-(Cds-Cdd-Cd)HHH L6: Cs-(CdN3d)HHH L5: Cs-CtHHH @@ -44952,52 +44952,52 @@ L4: Cs-CCHH L5: Cs-CsCsHH L5: Cs-CdsCsHH - L6: Cs-(Cds-Od)CsHH + L6: Cs-(Cds-O2d)CsHH L6: Cs-(Cds-Cd)CsHH L7: Cs-(Cds-Cds)CsHH L7: Cs-(Cds-Cdd)CsHH - L8: Cs-(Cds-Cdd-Od)CsHH - L8: Cs-(Cds-Cdd-Sd)CsHH + L8: Cs-(Cds-Cdd-O2d)CsHH + L8: Cs-(Cds-Cdd-S2d)CsHH L8: Cs-(Cds-Cdd-Cd)CsHH L6: Cs-(CdN3d)CsHH L5: Cs-CdsCdsHH - L6: Cs-(Cds-Od)(Cds-Od)HH - L6: Cs-(Cds-Od)(Cds-Cd)HH - L7: Cs-(Cds-Od)(Cds-Cds)HH - L7: Cs-(Cds-Od)(Cds-Cdd)HH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)HH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)HH + L6: Cs-(Cds-O2d)(Cds-O2d)HH + L6: Cs-(Cds-O2d)(Cds-Cd)HH + L7: Cs-(Cds-O2d)(Cds-Cds)HH + L7: Cs-(Cds-O2d)(Cds-Cdd)HH + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)HH + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)HH L6: Cs-(Cds-Cd)(Cds-Cd)HH L7: Cs-(Cds-Cds)(Cds-Cds)HH L7: Cs-(Cds-Cdd)(Cds-Cds)HH L8: Cs-Cd(CCO)HH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)HH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)HH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)HH L7: Cs-(Cds-Cdd)(Cds-Cdd)HH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)HH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)HH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)HH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)HH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH L5: Cs-CtCsHH L6: Cs-(CtN3t)CsHH L5: Cs-CtCdsHH - L6: Cs-(Cds-Od)CtHH + L6: Cs-(Cds-O2d)CtHH L6: Cs-(Cds-Cd)CtHH L7: Cs-(Cds-Cds)CtHH L7: Cs-(Cds-Cdd)CtHH - L8: Cs-(Cds-Cdd-Od)CtHH - L8: Cs-(Cds-Cdd-Sd)CtHH + L8: Cs-(Cds-Cdd-O2d)CtHH + L8: Cs-(Cds-Cdd-S2d)CtHH L8: Cs-(Cds-Cdd-Cd)CtHH L5: Cs-CtCtHH L5: Cs-CbCsHH L5: Cs-CbCdsHH - L6: Cs-(Cds-Od)CbHH + L6: Cs-(Cds-O2d)CbHH L6: Cs-(Cds-Cd)CbHH L7: Cs-(Cds-Cds)CbHH L7: Cs-(Cds-Cdd)CbHH - L8: Cs-(Cds-Cdd-Od)CbHH - L8: Cs-(Cds-Cdd-Sd)CbHH + L8: Cs-(Cds-Cdd-O2d)CbHH + L8: Cs-(Cds-Cdd-S2d)CbHH L8: Cs-(Cds-Cdd-Cd)CbHH L5: Cs-CbCtHH L5: Cs-CbCbHH @@ -45006,158 +45006,158 @@ L5: Cs-C=S(Cds-Cd)HH L6: Cs-C=S(Cds-Cdd)HH L7: Cs-C=S(Cds-Cdd-Cd)HH - L7: Cs-C=S(Cds-Cdd-Sd)HH + L7: Cs-C=S(Cds-Cdd-S2d)HH L6: Cs-C=S(Cds-Cds)HH L5: Cs-C=SC=SHH L5: Cs-C=SCbHH L4: Cs-CCCH L5: Cs-CsCsCsH L5: Cs-CdsCsCsH - L6: Cs-(Cds-Od)CsCsH + L6: Cs-(Cds-O2d)CsCsH L6: Cs-(Cds-Cd)CsCsH L7: Cs-(Cds-Cds)CsCsH L7: Cs-(Cds-Cdd)CsCsH - L8: Cs-(Cds-Cdd-Od)CsCsH - L8: Cs-(Cds-Cdd-Sd)CsCsH + L8: Cs-(Cds-Cdd-O2d)CsCsH + L8: Cs-(Cds-Cdd-S2d)CsCsH L8: Cs-(Cds-Cdd-Cd)CsCsH L6: Cs-(CdN3d)CsCsH L5: Cs-CtCsCsH L6: Cs-(CtN3t)CsCsH L5: Cs-CbCsCsH L5: Cs-CdsCdsCsH - L6: Cs-(Cds-Od)(Cds-Od)CsH - L6: Cs-(Cds-Od)(Cds-Cd)CsH - L7: Cs-(Cds-Od)(Cds-Cds)CsH - L7: Cs-(Cds-Od)(Cds-Cdd)CsH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CsH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CsH + L6: Cs-(Cds-O2d)(Cds-O2d)CsH + L6: Cs-(Cds-O2d)(Cds-Cd)CsH + L7: Cs-(Cds-O2d)(Cds-Cds)CsH + L7: Cs-(Cds-O2d)(Cds-Cdd)CsH + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH L6: Cs-(Cds-Cd)(Cds-Cd)CsH L7: Cs-(Cds-Cds)(Cds-Cds)CsH L7: Cs-(Cds-Cdd)(Cds-Cds)CsH L8: Cs-CsCd(CCO)H - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH L7: Cs-(Cds-Cdd)(Cds-Cdd)CsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH L5: Cs-CtCdsCsH - L6: Cs-(Cds-Od)CtCsH + L6: Cs-(Cds-O2d)CtCsH L6: Cs-(Cds-Cd)CtCsH L7: Cs-(Cds-Cds)CtCsH L7: Cs-(Cds-Cdd)CtCsH - L8: Cs-(Cds-Cdd-Od)CtCsH - L8: Cs-(Cds-Cdd-Sd)CtCsH + L8: Cs-(Cds-Cdd-O2d)CtCsH + L8: Cs-(Cds-Cdd-S2d)CtCsH L8: Cs-(Cds-Cdd-Cd)CtCsH L5: Cs-CbCdsCsH - L6: Cs-(Cds-Od)CbCsH + L6: Cs-(Cds-O2d)CbCsH L6: Cs-(Cds-Cd)CbCsH L7: Cs-(Cds-Cds)CbCsH L7: Cs-(Cds-Cdd)CbCsH - L8: Cs-(Cds-Cdd-Od)CbCsH + L8: Cs-(Cds-Cdd-O2d)CbCsH L8: Cs-(Cds-Cdd-Cd)CbCsH L5: Cs-CtCtCsH L5: Cs-CbCtCsH L5: Cs-CbCbCsH L5: Cs-CdsCdsCdsH - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)H - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)H + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)H + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)H + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)H + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H + L6: Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)H + L7: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)H + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)H + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H L8: Cs-CdCd(CCO)H - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)H + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)H L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H L5: Cs-CtCdsCdsH - L6: Cs-(Cds-Od)(Cds-Od)CtH - L6: Cs-(Cds-Od)(Cds-Cd)CtH - L7: Cs-(Cds-Od)(Cds-Cds)CtH - L7: Cs-(Cds-Od)(Cds-Cdd)CtH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CtH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CtH + L6: Cs-(Cds-O2d)(Cds-O2d)CtH + L6: Cs-(Cds-O2d)(Cds-Cd)CtH + L7: Cs-(Cds-O2d)(Cds-Cds)CtH + L7: Cs-(Cds-O2d)(Cds-Cdd)CtH + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CtH + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH L6: Cs-(Cds-Cd)(Cds-Cd)CtH L7: Cs-(Cds-Cds)(Cds-Cds)CtH L7: Cs-(Cds-Cdd)(Cds-Cds)CtH - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CtH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH L7: Cs-(Cds-Cdd)(Cds-Cdd)CtH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH L5: Cs-CbCdsCdsH - L6: Cs-(Cds-Od)(Cds-Od)CbH - L6: Cs-(Cds-Od)(Cds-Cd)CbH - L7: Cs-(Cds-Od)(Cds-Cds)CbH - L7: Cs-(Cds-Od)(Cds-Cdd)CbH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbH + L6: Cs-(Cds-O2d)(Cds-O2d)CbH + L6: Cs-(Cds-O2d)(Cds-Cd)CbH + L7: Cs-(Cds-O2d)(Cds-Cds)CbH + L7: Cs-(Cds-O2d)(Cds-Cdd)CbH + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CbH + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH L6: Cs-(Cds-Cd)(Cds-Cd)CbH L7: Cs-(Cds-Cds)(Cds-Cds)CbH L7: Cs-(Cds-Cdd)(Cds-Cds)CbH - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH L7: Cs-(Cds-Cdd)(Cds-Cdd)CbH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH L5: Cs-CtCtCdsH - L6: Cs-CtCt(Cds-Od)H + L6: Cs-CtCt(Cds-O2d)H L6: Cs-CtCt(Cds-Cd)H L7: Cs-CtCt(Cds-Cds)H L7: Cs-CtCt(Cds-Cdd)H - L8: Cs-CtCt(Cds-Cdd-Od)H - L8: Cs-CtCt(Cds-Cdd-Sd)H + L8: Cs-CtCt(Cds-Cdd-O2d)H + L8: Cs-CtCt(Cds-Cdd-S2d)H L8: Cs-CtCt(Cds-Cdd-Cd)H L5: Cs-CbCtCdsH - L6: Cs-CbCt(Cds-Od)H + L6: Cs-CbCt(Cds-O2d)H L6: Cs-CbCt(Cds-Cd)H L7: Cs-CbCt(Cds-Cds)H L7: Cs-CbCt(Cds-Cdd)H - L8: Cs-CbCt(Cds-Cdd-Od)H - L8: Cs-CbCt(Cds-Cdd-Sd)H + L8: Cs-CbCt(Cds-Cdd-O2d)H + L8: Cs-CbCt(Cds-Cdd-S2d)H L8: Cs-CbCt(Cds-Cdd-Cd)H L5: Cs-CbCbCdsH - L6: Cs-CbCb(Cds-Od)H + L6: Cs-CbCb(Cds-O2d)H L6: Cs-CbCb(Cds-Cd)H L7: Cs-CbCb(Cds-Cds)H L7: Cs-CbCb(Cds-Cdd)H - L8: Cs-CbCb(Cds-Cdd-Od)H - L8: Cs-CbCb(Cds-Cdd-Sd)H + L8: Cs-CbCb(Cds-Cdd-O2d)H + L8: Cs-CbCb(Cds-Cdd-S2d)H L8: Cs-CbCb(Cds-Cdd-Cd)H L5: Cs-CtCtCtH L5: Cs-CbCtCtH @@ -45167,15 +45167,15 @@ L5: Cs-C=S(Cds-Cd)(Cds-Cd)H L6: Cs-C=S(Cds-Cdd)(Cds-Cds)H L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)H L6: Cs-C=S(Cds-Cds)(Cds-Cds)H L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)H L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)H + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)H L5: Cs-C=S(Cds-Cd)CtH L6: Cs-C=S(Cds-Cdd)CtH - L7: Cs-C=S(Cds-Cdd-Sd)CtH + L7: Cs-C=S(Cds-Cdd-S2d)CtH L7: Cs-C=S(Cds-Cdd-Cd)CtH L6: Cs-C=S(Cds-Cds)CtH L5: Cs-C=SC=SCtH @@ -45184,13 +45184,13 @@ L5: Cs-C=S(Cds-Cd)CbH L6: Cs-C=S(Cds-Cds)CbH L6: Cs-C=S(Cds-Cdd)CbH - L7: Cs-C=S(Cds-Cdd-Sd)CbH + L7: Cs-C=S(Cds-Cdd-S2d)CbH L7: Cs-C=S(Cds-Cdd-Cd)CbH L5: Cs-C=S(Cds-Cd)CsH L6: Cs-C=S(Cds-Cds)CsH L6: Cs-C=S(Cds-Cdd)CsH L7: Cs-C=S(Cds-Cdd-Cd)CsH - L7: Cs-C=S(Cds-Cdd-Sd)CsH + L7: Cs-C=S(Cds-Cdd-S2d)CsH L5: Cs-CbCtC=SH L5: Cs-C=SC=SC=SH L5: Cs-C=SCsCsH @@ -45199,383 +45199,383 @@ L5: Cs-C=SC=S(Cds-Cd)H L6: Cs-C=SC=S(Cds-Cds)H L6: Cs-C=SC=S(Cds-Cdd)H - L7: Cs-C=SC=S(Cds-Cdd-Sd)H + L7: Cs-C=SC=S(Cds-Cdd-S2d)H L7: Cs-C=SC=S(Cds-Cdd-Cd)H L4: Cs-CCCC L5: Cs-CsCsCsCs L5: Cs-CdsCsCsCs - L6: Cs-(Cds-Od)CsCsCs + L6: Cs-(Cds-O2d)CsCsCs L6: Cs-(Cds-Cd)CsCsCs L7: Cs-(Cds-Cds)CsCsCs L7: Cs-(Cds-Cdd)CsCsCs - L8: Cs-(Cds-Cdd-Od)CsCsCs - L8: Cs-(Cds-Cdd-Sd)CsCsCs + L8: Cs-(Cds-Cdd-O2d)CsCsCs + L8: Cs-(Cds-Cdd-S2d)CsCsCs L8: Cs-(Cds-Cdd-Cd)CsCsCs L6: Cs-(CdN3d)CsCsCs L5: Cs-CtCsCsCs L6: Cs-(CtN3t)CsCsCs L5: Cs-CbCsCsCs L5: Cs-CdsCdsCsCs - L6: Cs-(Cds-Od)(Cds-Od)CsCs - L6: Cs-(Cds-Od)(Cds-Cd)CsCs - L7: Cs-(Cds-Od)(Cds-Cds)CsCs - L7: Cs-(Cds-Od)(Cds-Cdd)CsCs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CsCs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs + L6: Cs-(Cds-O2d)(Cds-O2d)CsCs + L6: Cs-(Cds-O2d)(Cds-Cd)CsCs + L7: Cs-(Cds-O2d)(Cds-Cds)CsCs + L7: Cs-(Cds-O2d)(Cds-Cdd)CsCs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs L6: Cs-(Cds-Cd)(Cds-Cd)CsCs L7: Cs-(Cds-Cds)(Cds-Cds)CsCs L7: Cs-(Cds-Cdd)(Cds-Cds)CsCs L8: Cs-CsCsCd(CCO) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CsCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs L7: Cs-(Cds-Cdd)(Cds-Cdd)CsCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs L5: Cs-CtCdsCsCs - L6: Cs-(Cds-Od)CtCsCs + L6: Cs-(Cds-O2d)CtCsCs L6: Cs-(Cds-Cd)CtCsCs L7: Cs-(Cds-Cds)CtCsCs L7: Cs-(Cds-Cdd)CtCsCs - L8: Cs-(Cds-Cdd-Od)CtCsCs - L8: Cs-(Cds-Cdd-Sd)CtCsCs + L8: Cs-(Cds-Cdd-O2d)CtCsCs + L8: Cs-(Cds-Cdd-S2d)CtCsCs L8: Cs-(Cds-Cdd-Cd)CtCsCs L5: Cs-CbCdsCsCs - L6: Cs-(Cds-Od)CbCsCs + L6: Cs-(Cds-O2d)CbCsCs L6: Cs-(Cds-Cd)CbCsCs L7: Cs-(Cds-Cds)CbCsCs L7: Cs-(Cds-Cdd)CbCsCs - L8: Cs-(Cds-Cdd-Od)CbCsCs - L8: Cs-(Cds-Cdd-Sd)CbCsCs + L8: Cs-(Cds-Cdd-O2d)CbCsCs + L8: Cs-(Cds-Cdd-S2d)CbCsCs L8: Cs-(Cds-Cdd-Cd)CbCsCs L5: Cs-CtCtCsCs L6: Cs-(CtN3t)(CtN3t)CsCs L5: Cs-CbCtCsCs L5: Cs-CbCbCsCs L5: Cs-CdsCdsCdsCs - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cs + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cs + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs + L6: Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cs + L7: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cs + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cs L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs L5: Cs-CtCdsCdsCs - L6: Cs-(Cds-Od)(Cds-Od)CtCs - L6: Cs-(Cds-Od)(Cds-Cd)CtCs - L7: Cs-(Cds-Od)(Cds-Cds)CtCs - L7: Cs-(Cds-Od)(Cds-Cdd)CtCs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CtCs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs + L6: Cs-(Cds-O2d)(Cds-O2d)CtCs + L6: Cs-(Cds-O2d)(Cds-Cd)CtCs + L7: Cs-(Cds-O2d)(Cds-Cds)CtCs + L7: Cs-(Cds-O2d)(Cds-Cdd)CtCs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs L6: Cs-(Cds-Cd)(Cds-Cd)CtCs L7: Cs-(Cds-Cds)(Cds-Cds)CtCs L7: Cs-(Cds-Cdd)(Cds-Cds)CtCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs L7: Cs-(Cds-Cdd)(Cds-Cdd)CtCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs L5: Cs-CbCdsCdsCs - L6: Cs-(Cds-Od)(Cds-Od)CbCs - L6: Cs-(Cds-Od)(Cds-Cd)CbCs - L7: Cs-(Cds-Od)(Cds-Cds)CbCs - L7: Cs-(Cds-Od)(Cds-Cdd)CbCs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbCs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs + L6: Cs-(Cds-O2d)(Cds-O2d)CbCs + L6: Cs-(Cds-O2d)(Cds-Cd)CbCs + L7: Cs-(Cds-O2d)(Cds-Cds)CbCs + L7: Cs-(Cds-O2d)(Cds-Cdd)CbCs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs L6: Cs-(Cds-Cd)(Cds-Cd)CbCs L7: Cs-(Cds-Cds)(Cds-Cds)CbCs L7: Cs-(Cds-Cdd)(Cds-Cds)CbCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs L5: Cs-CtCtCdsCs - L6: Cs-(Cds-Od)CtCtCs + L6: Cs-(Cds-O2d)CtCtCs L6: Cs-(Cds-Cd)CtCtCs L7: Cs-(Cds-Cds)CtCtCs L7: Cs-(Cds-Cdd)CtCtCs - L8: Cs-(Cds-Cdd-Od)CtCtCs - L8: Cs-(Cds-Cdd-Sd)CtCtCs + L8: Cs-(Cds-Cdd-O2d)CtCtCs + L8: Cs-(Cds-Cdd-S2d)CtCtCs L8: Cs-(Cds-Cdd-Cd)CtCtCs L5: Cs-CbCtCdsCs - L6: Cs-(Cds-Od)CbCtCs + L6: Cs-(Cds-O2d)CbCtCs L6: Cs-(Cds-Cd)CbCtCs L7: Cs-(Cds-Cds)CbCtCs L7: Cs-(Cds-Cdd)CbCtCs - L8: Cs-(Cds-Cdd-Od)CbCtCs - L8: Cs-(Cds-Cdd-Sd)CbCtCs + L8: Cs-(Cds-Cdd-O2d)CbCtCs + L8: Cs-(Cds-Cdd-S2d)CbCtCs L8: Cs-(Cds-Cdd-Cd)CbCtCs L5: Cs-CbCbCdsCs - L6: Cs-(Cds-Od)CbCbCs + L6: Cs-(Cds-O2d)CbCbCs L6: Cs-(Cds-Cd)CbCbCs L7: Cs-(Cds-Cds)CbCbCs L7: Cs-(Cds-Cdd)CbCbCs - L8: Cs-(Cds-Cdd-Od)CbCbCs - L8: Cs-(Cds-Cdd-Sd)CbCbCs + L8: Cs-(Cds-Cdd-O2d)CbCbCs + L8: Cs-(Cds-Cdd-S2d)CbCbCs L8: Cs-(Cds-Cdd-Cd)CbCbCs L5: Cs-CtCtCtCs L5: Cs-CbCtCtCs L5: Cs-CbCbCtCs L5: Cs-CbCbCbCs L5: Cs-CdsCdsCdsCds - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od) - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd) - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-O2d) + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cd) + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds) + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd) + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d) + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd) + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)(Cds-Cd) + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds) + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cds) + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds) + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds) + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cdd) + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L6: Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)(Cds-Cd) + L7: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds) + L7: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd) + L8: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d) + L8: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) + L7: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) + L8: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd) L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d) L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd) L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d) + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cs-CtCdsCdsCds - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Ct + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Ct + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Ct + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Ct + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct + L6: Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Ct + L7: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Ct + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Ct + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ct + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Ct L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct L5: Cs-CbCdsCdsCds - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cb + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cb + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cb + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cb + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb + L6: Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cb + L7: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cb + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cb + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cb + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cb L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb L5: Cs-CtCtCdsCds - L6: Cs-(Cds-Od)(Cds-Od)CtCt - L6: Cs-(Cds-Od)(Cds-Cd)CtCt - L7: Cs-(Cds-Od)(Cds-Cds)CtCt - L7: Cs-(Cds-Od)(Cds-Cdd)CtCt - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CtCt - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt + L6: Cs-(Cds-O2d)(Cds-O2d)CtCt + L6: Cs-(Cds-O2d)(Cds-Cd)CtCt + L7: Cs-(Cds-O2d)(Cds-Cds)CtCt + L7: Cs-(Cds-O2d)(Cds-Cdd)CtCt + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCt + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt L6: Cs-(Cds-Cd)(Cds-Cd)CtCt L7: Cs-(Cds-Cds)(Cds-Cds)CtCt L7: Cs-(Cds-Cdd)(Cds-Cds)CtCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCt + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt L7: Cs-(Cds-Cdd)(Cds-Cdd)CtCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCt + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt L5: Cs-CbCtCdsCds - L6: Cs-(Cds-Od)(Cds-Od)CbCt - L6: Cs-(Cds-Od)(Cds-Cd)CbCt - L7: Cs-(Cds-Od)(Cds-Cds)CbCt - L7: Cs-(Cds-Od)(Cds-Cdd)CbCt - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbCt - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt + L6: Cs-(Cds-O2d)(Cds-O2d)CbCt + L6: Cs-(Cds-O2d)(Cds-Cd)CbCt + L7: Cs-(Cds-O2d)(Cds-Cds)CbCt + L7: Cs-(Cds-O2d)(Cds-Cdd)CbCt + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCt + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt L6: Cs-(Cds-Cd)(Cds-Cd)CbCt L7: Cs-(Cds-Cds)(Cds-Cds)CbCt L7: Cs-(Cds-Cdd)(Cds-Cds)CbCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCt + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCt + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCt + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt L5: Cs-CbCbCdsCds - L6: Cs-(Cds-Od)(Cds-Od)CbCb - L6: Cs-(Cds-Od)(Cds-Cd)CbCb - L7: Cs-(Cds-Od)(Cds-Cds)CbCb - L7: Cs-(Cds-Od)(Cds-Cdd)CbCb - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbCb - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb + L6: Cs-(Cds-O2d)(Cds-O2d)CbCb + L6: Cs-(Cds-O2d)(Cds-Cd)CbCb + L7: Cs-(Cds-O2d)(Cds-Cds)CbCb + L7: Cs-(Cds-O2d)(Cds-Cdd)CbCb + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCb + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb L6: Cs-(Cds-Cd)(Cds-Cd)CbCb L7: Cs-(Cds-Cds)(Cds-Cds)CbCb L7: Cs-(Cds-Cdd)(Cds-Cds)CbCb - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCb + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCb L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCb + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCb + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCb L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb L5: Cs-CtCtCtCds - L6: Cs-(Cds-Od)CtCtCt + L6: Cs-(Cds-O2d)CtCtCt L6: Cs-(Cds-Cd)CtCtCt L7: Cs-(Cds-Cds)CtCtCt L7: Cs-(Cds-Cdd)CtCtCt - L8: Cs-(Cds-Cdd-Od)CtCtCt - L8: Cs-(Cds-Cdd-Sd)CtCtCt + L8: Cs-(Cds-Cdd-O2d)CtCtCt + L8: Cs-(Cds-Cdd-S2d)CtCtCt L8: Cs-(Cds-Cdd-Cd)CtCtCt L5: Cs-CbCtCtCds - L6: Cs-(Cds-Od)CbCtCt + L6: Cs-(Cds-O2d)CbCtCt L6: Cs-(Cds-Cd)CbCtCt L7: Cs-(Cds-Cds)CbCtCt L7: Cs-(Cds-Cdd)CbCtCt - L8: Cs-(Cds-Cdd-Od)CbCtCt - L8: Cs-(Cds-Cdd-Sd)CbCtCt + L8: Cs-(Cds-Cdd-O2d)CbCtCt + L8: Cs-(Cds-Cdd-S2d)CbCtCt L8: Cs-(Cds-Cdd-Cd)CbCtCt L5: Cs-CbCbCtCds - L6: Cs-(Cds-Od)CbCbCt + L6: Cs-(Cds-O2d)CbCbCt L6: Cs-(Cds-Cd)CbCbCt L7: Cs-(Cds-Cds)CbCbCt L7: Cs-(Cds-Cdd)CbCbCt - L8: Cs-(Cds-Cdd-Od)CbCbCt - L8: Cs-(Cds-Cdd-Sd)CbCbCt + L8: Cs-(Cds-Cdd-O2d)CbCbCt + L8: Cs-(Cds-Cdd-S2d)CbCbCt L8: Cs-(Cds-Cdd-Cd)CbCbCt L5: Cs-CbCbCbCds - L6: Cs-(Cds-Od)CbCbCb + L6: Cs-(Cds-O2d)CbCbCb L6: Cs-(Cds-Cd)CbCbCb L7: Cs-(Cds-Cds)CbCbCb L7: Cs-(Cds-Cdd)CbCbCb - L8: Cs-(Cds-Cdd-Od)CbCbCb - L8: Cs-(Cds-Cdd-Sd)CbCbCb + L8: Cs-(Cds-Cdd-O2d)CbCbCb + L8: Cs-(Cds-Cdd-S2d)CbCbCb L8: Cs-(Cds-Cdd-Cd)CbCbCb L5: Cs-CtCtCtCt L5: Cs-CbCtCtCt @@ -45586,26 +45586,26 @@ L5: Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd) L6: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd) L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) - L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) + L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d) L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd) L6: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds) L6: Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd) - L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L7: Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L7: Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd) L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) L5: Cs-C=S(Cds-Cd)CtCt L6: Cs-C=S(Cds-Cds)CtCt L6: Cs-C=S(Cds-Cdd)CtCt - L7: Cs-C=S(Cds-Cdd-Sd)CtCt + L7: Cs-C=S(Cds-Cdd-S2d)CtCt L7: Cs-C=S(Cds-Cdd-Cd)CtCt L5: Cs-C=S(Cds-Cd)CtCs L6: Cs-C=S(Cds-Cds)CtCs L6: Cs-C=S(Cds-Cdd)CtCs - L7: Cs-C=S(Cds-Cdd-Sd)CtCs + L7: Cs-C=S(Cds-Cdd-S2d)CtCs L7: Cs-C=S(Cds-Cdd-Cd)CtCs L5: Cs-C=SCbCbCt L5: Cs-C=SCbCsCs @@ -45613,12 +45613,12 @@ L5: Cs-C=SCtCtCt L5: Cs-C=S(Cds-Cd)(Cds-Cd)Cs L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs L6: Cs-C=S(Cds-Cds)(Cds-Cds)Cs L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Cs - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cs L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs L5: Cs-C=SC=SCtCt L5: Cs-C=SCsCsCs @@ -45631,203 +45631,203 @@ L5: Cs-C=SC=SC=S(Cds-Cd) L6: Cs-C=SC=SC=S(Cds-Cdd) L7: Cs-C=SC=SC=S(Cds-Cdd-Cd) - L7: Cs-C=SC=SC=S(Cds-Cdd-Sd) + L7: Cs-C=SC=SC=S(Cds-Cdd-S2d) L6: Cs-C=SC=SC=S(Cds-Cds) L5: Cs-C=S(Cds-Cd)(Cds-Cd)Ct L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct L6: Cs-C=S(Cds-Cds)(Cds-Cds)Ct L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Ct L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Ct L5: Cs-C=SC=SCtCs L5: Cs-C=SC=SCbCb L5: Cs-C=S(Cds-Cd)CsCs L6: Cs-C=S(Cds-Cds)CsCs L6: Cs-C=S(Cds-Cdd)CsCs L7: Cs-C=S(Cds-Cdd-Cd)CsCs - L7: Cs-C=S(Cds-Cdd-Sd)CsCs + L7: Cs-C=S(Cds-Cdd-S2d)CsCs L5: Cs-C=SC=SCbCt L5: Cs-C=S(Cds-Cd)CbCt L6: Cs-C=S(Cds-Cds)CbCt L6: Cs-C=S(Cds-Cdd)CbCt - L7: Cs-C=S(Cds-Cdd-Sd)CbCt + L7: Cs-C=S(Cds-Cdd-S2d)CbCt L7: Cs-C=S(Cds-Cdd-Cd)CbCt L5: Cs-C=SC=SCsCs L5: Cs-C=S(Cds-Cd)CbCb L6: Cs-C=S(Cds-Cds)CbCb L6: Cs-C=S(Cds-Cdd)CbCb - L7: Cs-C=S(Cds-Cdd-Sd)CbCb + L7: Cs-C=S(Cds-Cdd-S2d)CbCb L7: Cs-C=S(Cds-Cdd-Cd)CbCb L5: Cs-C=SC=S(Cds-Cd)Ct L6: Cs-C=SC=S(Cds-Cds)Ct L6: Cs-C=SC=S(Cds-Cdd)Ct L7: Cs-C=SC=S(Cds-Cdd-Cd)Ct - L7: Cs-C=SC=S(Cds-Cdd-Sd)Ct + L7: Cs-C=SC=S(Cds-Cdd-S2d)Ct L5: Cs-C=SC=S(Cds-Cd)Cs L6: Cs-C=SC=S(Cds-Cds)Cs L6: Cs-C=SC=S(Cds-Cdd)Cs - L7: Cs-C=SC=S(Cds-Cdd-Sd)Cs + L7: Cs-C=SC=S(Cds-Cdd-S2d)Cs L7: Cs-C=SC=S(Cds-Cdd-Cd)Cs L5: Cs-C=SC=S(Cds-Cd)(Cds-Cd) L6: Cs-C=SC=S(Cds-Cdd)(Cds-Cds) - L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds) + L7: Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cds) L7: Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds) L6: Cs-C=SC=S(Cds-Cdd)(Cds-Cdd) - L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd) + L7: Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-S2d) + L7: Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-Cd) L7: Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd) L6: Cs-C=SC=S(Cds-Cds)(Cds-Cds) L5: Cs-C=SC=S(Cds-Cd)Cb L6: Cs-C=SC=S(Cds-Cdd)Cb - L7: Cs-C=SC=S(Cds-Cdd-Sd)Cb + L7: Cs-C=SC=S(Cds-Cdd-S2d)Cb L7: Cs-C=SC=S(Cds-Cdd-Cd)Cb L6: Cs-C=SC=S(Cds-Cds)Cb L5: Cs-C=SCbCtCs L5: Cs-C=S(Cds-Cd)CbCs L6: Cs-C=S(Cds-Cds)CbCs L6: Cs-C=S(Cds-Cdd)CbCs - L7: Cs-C=S(Cds-Cdd-Sd)CbCs + L7: Cs-C=S(Cds-Cdd-S2d)CbCs L7: Cs-C=S(Cds-Cdd-Cd)CbCs L5: Cs-C=S(Cds-Cd)(Cds-Cd)Cb L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb L6: Cs-C=S(Cds-Cds)(Cds-Cds)Cb L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Cb - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cb L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb L5: Cs-C=SCbCbCb L5: Cs-C=SC=SCbCs L4: Cs-CCCOs L5: Cs-CsCsCsOs L5: Cs-CdsCsCsOs - L6: Cs-(Cds-Od)CsCsOs + L6: Cs-(Cds-O2d)CsCsOs L6: Cs-(Cds-Cd)CsCsOs L7: Cs-(Cds-Cds)CsCsOs L7: Cs-(Cds-Cdd)CsCsOs - L8: Cs-(Cds-Cdd-Od)CsCsOs + L8: Cs-(Cds-Cdd-O2d)CsCsOs L8: Cs-(Cds-Cdd-Cd)CsCsOs L5: Cs-OsCtCsCs L5: Cs-CbCsCsOs L5: Cs-CdsCdsCsOs - L6: Cs-(Cds-Od)(Cds-Od)CsOs - L6: Cs-(Cds-Od)(Cds-Cd)CsOs - L7: Cs-(Cds-Od)(Cds-Cds)CsOs - L7: Cs-(Cds-Od)(Cds-Cdd)CsOs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CsOs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs + L6: Cs-(Cds-O2d)(Cds-O2d)CsOs + L6: Cs-(Cds-O2d)(Cds-Cd)CsOs + L7: Cs-(Cds-O2d)(Cds-Cds)CsOs + L7: Cs-(Cds-O2d)(Cds-Cdd)CsOs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs L6: Cs-(Cds-Cd)(Cds-Cd)CsOs L7: Cs-(Cds-Cds)(Cds-Cds)CsOs L7: Cs-(Cds-Cdd)(Cds-Cds)CsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs L7: Cs-(Cds-Cdd)(Cds-Cdd)CsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsOs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs L5: Cs-CtCdsCsOs - L6: Cs-(Cds-Od)CtCsOs + L6: Cs-(Cds-O2d)CtCsOs L6: Cs-(Cds-Cd)CtCsOs L7: Cs-(Cds-Cds)CtCsOs L7: Cs-(Cds-Cdd)CtCsOs - L8: Cs-(Cds-Cdd-Od)CtCsOs + L8: Cs-(Cds-Cdd-O2d)CtCsOs L8: Cs-(Cds-Cdd-Cd)CtCsOs L5: Cs-CbCdsCsOs - L6: Cs-(Cds-Od)CbCsOs + L6: Cs-(Cds-O2d)CbCsOs L6: Cs-(Cds-Cd)CbCsOs L7: Cs-(Cds-Cds)CbCsOs L7: Cs-(Cds-Cdd)CbCsOs - L8: Cs-(Cds-Cdd-Od)CbCsOs + L8: Cs-(Cds-Cdd-O2d)CbCsOs L8: Cs-(Cds-Cdd-Cd)CbCsOs L5: Cs-CtCtCsOs L5: Cs-CbCtCsOs L5: Cs-CbCbCsOs L5: Cs-CdsCdsCdsOs - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)O2s + L6: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)O2s + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s + L7: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)O2s + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)O2s + L8: Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s + L6: Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)O2s + L7: Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)O2s + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s + L7: Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)O2s + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s + L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)O2s + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)O2s + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s + L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)O2s + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s + L8: Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s + L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s + L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)O2s + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s + L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s L5: Cs-CtCdsCdsOs - L6: Cs-(Cds-Od)(Cds-Od)CtOs - L6: Cs-(Cds-Od)(Cds-Cd)CtOs - L7: Cs-(Cds-Od)(Cds-Cds)CtOs - L7: Cs-(Cds-Od)(Cds-Cdd)CtOs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CtOs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs + L6: Cs-(Cds-O2d)(Cds-O2d)CtOs + L6: Cs-(Cds-O2d)(Cds-Cd)CtOs + L7: Cs-(Cds-O2d)(Cds-Cds)CtOs + L7: Cs-(Cds-O2d)(Cds-Cdd)CtOs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CtOs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs L6: Cs-(Cds-Cd)(Cds-Cd)CtOs L7: Cs-(Cds-Cds)(Cds-Cds)CtOs L7: Cs-(Cds-Cdd)(Cds-Cds)CtOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs L7: Cs-(Cds-Cdd)(Cds-Cdd)CtOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtOs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs L5: Cs-CbCdsCdsOs - L6: Cs-(Cds-Od)(Cds-Od)CbOs - L6: Cs-(Cds-Od)(Cds-Cd)CbOs - L7: Cs-(Cds-Od)(Cds-Cds)CbOs - L7: Cs-(Cds-Od)(Cds-Cdd)CbOs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbOs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs + L6: Cs-(Cds-O2d)(Cds-O2d)CbOs + L6: Cs-(Cds-O2d)(Cds-Cd)CbOs + L7: Cs-(Cds-O2d)(Cds-Cds)CbOs + L7: Cs-(Cds-O2d)(Cds-Cdd)CbOs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)CbOs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs L6: Cs-(Cds-Cd)(Cds-Cd)CbOs L7: Cs-(Cds-Cds)(Cds-Cds)CbOs L7: Cs-(Cds-Cdd)(Cds-Cds)CbOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs L7: Cs-(Cds-Cdd)(Cds-Cdd)CbOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbOs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs L5: Cs-CtCtCdsOs - L6: Cs-(Cds-Od)CtCtOs + L6: Cs-(Cds-O2d)CtCtOs L6: Cs-(Cds-Cd)CtCtOs L7: Cs-(Cds-Cds)CtCtOs L7: Cs-(Cds-Cdd)CtCtOs - L8: Cs-(Cds-Cdd-Od)CtCtOs + L8: Cs-(Cds-Cdd-O2d)CtCtOs L8: Cs-(Cds-Cdd-Cd)CtCtOs L5: Cs-CbCtCdsOs - L6: Cs-(Cds-Od)CbCtOs + L6: Cs-(Cds-O2d)CbCtOs L6: Cs-(Cds-Cd)CbCtOs L7: Cs-(Cds-Cds)CbCtOs L7: Cs-(Cds-Cdd)CbCtOs - L8: Cs-(Cds-Cdd-Od)CbCtOs + L8: Cs-(Cds-Cdd-O2d)CbCtOs L8: Cs-(Cds-Cdd-Cd)CbCtOs L5: Cs-CbCbCdsOs - L6: Cs-(Cds-Od)CbCbOs + L6: Cs-(Cds-O2d)CbCbOs L6: Cs-(Cds-Cd)CbCbOs L7: Cs-(Cds-Cds)CbCbOs L7: Cs-(Cds-Cdd)CbCbOs - L8: Cs-(Cds-Cdd-Od)CbCbOs + L8: Cs-(Cds-Cdd-O2d)CbCbOs L8: Cs-(Cds-Cdd-Cd)CbCbOs L5: Cs-CtCtCtOs L5: Cs-CbCtCtOs @@ -45836,55 +45836,55 @@ L4: Cs-CCOsOs L5: Cs-CsCsOsOs L5: Cs-CdsCsOsOs - L6: Cs-(Cds-Od)CsOsOs + L6: Cs-(Cds-O2d)CsOsOs L6: Cs-(Cds-Cd)CsOsOs L7: Cs-(Cds-Cds)CsOsOs L7: Cs-(Cds-Cdd)CsOsOs - L8: Cs-(Cds-Cdd-Od)CsOsOs + L8: Cs-(Cds-Cdd-O2d)CsOsOs L8: Cs-(Cds-Cdd-Cd)CsOsOs L5: Cs-CdsCdsOsOs - L6: Cs-(Cds-Od)(Cds-Od)OsOs - L6: Cs-(Cds-Od)(Cds-Cd)OsOs - L7: Cs-(Cds-Od)(Cds-Cds)OsOs - L7: Cs-(Cds-Od)(Cds-Cdd)OsOs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)OsOs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs + L6: Cs-(Cds-O2d)(Cds-O2d)OsOs + L6: Cs-(Cds-O2d)(Cds-Cd)OsOs + L7: Cs-(Cds-O2d)(Cds-Cds)OsOs + L7: Cs-(Cds-O2d)(Cds-Cdd)OsOs + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)OsOs + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs L6: Cs-(Cds-Cd)(Cds-Cd)OsOs L7: Cs-(Cds-Cds)(Cds-Cds)OsOs L7: Cs-(Cds-Cdd)(Cds-Cds)OsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs L7: Cs-(Cds-Cdd)(Cds-Cdd)OsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsOs + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsOs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs L5: Cs-CtCsOsOs L5: Cs-CtCdsOsOs - L6: Cs-(Cds-Od)CtOsOs + L6: Cs-(Cds-O2d)CtOsOs L6: Cs-(Cds-Cd)CtOsOs L7: Cs-(Cds-Cds)CtOsOs L7: Cs-(Cds-Cdd)CtOsOs - L8: Cs-(Cds-Cdd-Od)CtOsOs + L8: Cs-(Cds-Cdd-O2d)CtOsOs L8: Cs-(Cds-Cdd-Cd)CtOsOs L5: Cs-CtCtOsOs L5: Cs-CbCsOsOs L5: Cs-CbCdsOsOs - L6: Cs-(Cds-Od)CbOsOs + L6: Cs-(Cds-O2d)CbOsOs L6: Cs-(Cds-Cd)CbOsOs L7: Cs-(Cds-Cds)CbOsOs L7: Cs-(Cds-Cdd)CbOsOs - L8: Cs-(Cds-Cdd-Od)CbOsOs + L8: Cs-(Cds-Cdd-O2d)CbOsOs L8: Cs-(Cds-Cdd-Cd)CbOsOs L5: Cs-CbCtOsOs L5: Cs-CbCbOsOs L4: Cs-COsOsOs L5: Cs-CsOsOsOs L5: Cs-CdsOsOsOs - L6: Cs-(Cds-Od)OsOsOs + L6: Cs-(Cds-O2d)OsOsOs L6: Cs-(Cds-Cd)OsOsOs L7: Cs-(Cds-Cds)OsOsOs L7: Cs-(Cds-Cdd)OsOsOs - L8: Cs-(Cds-Cdd-Od)OsOsOs + L8: Cs-(Cds-Cdd-O2d)OsOsOs L8: Cs-(Cds-Cdd-Cd)OsOsOs L5: Cs-CtOsOsOs L5: Cs-CbOsOsOs @@ -45892,11 +45892,11 @@ L4: Cs-COsOsH L5: Cs-CsOsOsH L5: Cs-CdsOsOsH - L6: Cs-(Cds-Od)OsOsH + L6: Cs-(Cds-O2d)OsOsH L6: Cs-(Cds-Cd)OsOsH L7: Cs-(Cds-Cds)OsOsH L7: Cs-(Cds-Cdd)OsOsH - L8: Cs-(Cds-Cdd-Od)OsOsH + L8: Cs-(Cds-Cdd-O2d)OsOsH L8: Cs-(Cds-Cdd-Cd)OsOsH L5: Cs-CtOsOsH L5: Cs-CbOsOsH @@ -45912,55 +45912,55 @@ L4: Cs-CCOsH L5: Cs-CsCsOsH L5: Cs-CdsCsOsH - L6: Cs-(Cds-Od)CsOsH + L6: Cs-(Cds-O2d)CsOsH L6: Cs-(Cds-Cd)CsOsH L7: Cs-(Cds-Cds)CsOsH L7: Cs-(Cds-Cdd)CsOsH - L8: Cs-(Cds-Cdd-Od)CsOsH + L8: Cs-(Cds-Cdd-O2d)CsOsH L8: Cs-(Cds-Cdd-Cd)CsOsH L5: Cs-CdsCdsOsH - L6: Cs-(Cds-Od)(Cds-Od)OsH - L6: Cs-(Cds-Od)(Cds-Cd)OsH - L7: Cs-(Cds-Od)(Cds-Cds)OsH - L7: Cs-(Cds-Od)(Cds-Cdd)OsH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)OsH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)OsH + L6: Cs-(Cds-O2d)(Cds-O2d)OsH + L6: Cs-(Cds-O2d)(Cds-Cd)OsH + L7: Cs-(Cds-O2d)(Cds-Cds)OsH + L7: Cs-(Cds-O2d)(Cds-Cdd)OsH + L8: Cs-(Cds-O2d)(Cds-Cdd-O2d)OsH + L8: Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH L6: Cs-(Cds-Cd)(Cds-Cd)OsH L7: Cs-(Cds-Cds)(Cds-Cds)OsH L7: Cs-(Cds-Cdd)(Cds-Cds)OsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)OsH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH L7: Cs-(Cds-Cdd)(Cds-Cdd)OsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsH + L8: Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH L5: Cs-CtCsOsH L5: Cs-CtCdsOsH - L6: Cs-(Cds-Od)CtOsH + L6: Cs-(Cds-O2d)CtOsH L6: Cs-(Cds-Cd)CtOsH L7: Cs-(Cds-Cds)CtOsH L7: Cs-(Cds-Cdd)CtOsH - L8: Cs-(Cds-Cdd-Od)CtOsH + L8: Cs-(Cds-Cdd-O2d)CtOsH L8: Cs-(Cds-Cdd-Cd)CtOsH L5: Cs-CtCtOsH L5: Cs-CbCsOsH L5: Cs-CbCdsOsH - L6: Cs-(Cds-Od)CbOsH + L6: Cs-(Cds-O2d)CbOsH L6: Cs-(Cds-Cd)CbOsH L7: Cs-(Cds-Cds)CbOsH L7: Cs-(Cds-Cdd)CbOsH - L8: Cs-(Cds-Cdd-Od)CbOsH + L8: Cs-(Cds-Cdd-O2d)CbOsH L8: Cs-(Cds-Cdd-Cd)CbOsH L5: Cs-CbCtOsH L5: Cs-CbCbOsH L4: Cs-COsHH L5: Cs-CsOsHH L5: Cs-CdsOsHH - L6: Cs-(Cds-Od)OsHH + L6: Cs-(Cds-O2d)OsHH L6: Cs-(Cds-Cd)OsHH L7: Cs-(Cds-Cds)OsHH L7: Cs-(Cds-Cdd)OsHH - L8: Cs-(Cds-Cdd-Od)OsHH + L8: Cs-(Cds-Cdd-O2d)OsHH L8: Cs-(Cds-Cdd-Cd)OsHH L5: Cs-CtOsHH L5: Cs-CbOsHH @@ -45970,7 +45970,7 @@ L6: Cs-(Cds-Cd)CsCsSs L7: Cs-(Cds-Cds)CsCsSs L7: Cs-(Cds-Cdd)CsCsSs - L8: Cs-(Cds-Cdd-Sd)CsCsSs + L8: Cs-(Cds-Cdd-S2d)CsCsSs L8: Cs-(Cds-Cdd-Cd)CsCsSs L5: Cs-SsCtCsCs L5: Cs-CbCsCsSs @@ -45978,79 +45978,79 @@ L6: Cs-(Cds-Cd)(Cds-Cd)CsSs L7: Cs-(Cds-Cds)(Cds-Cds)CsSs L7: Cs-(Cds-Cdd)(Cds-Cds)CsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs L7: Cs-(Cds-Cdd)(Cds-Cdd)CsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs L5: Cs-CtCdsCsSs L6: Cs-(Cds-Cd)CtCsSs L7: Cs-(Cds-Cds)CtCsSs L7: Cs-(Cds-Cdd)CtCsSs - L8: Cs-(Cds-Cdd-Sd)CtCsSs + L8: Cs-(Cds-Cdd-S2d)CtCsSs L8: Cs-(Cds-Cdd-Cd)CtCsSs L5: Cs-CbCdsCsSs L6: Cs-(Cds-Cd)CbCsSs L7: Cs-(Cds-Cds)CbCsSs L7: Cs-(Cds-Cdd)CbCsSs - L8: Cs-(Cds-Cdd-Sd)CbCsSs + L8: Cs-(Cds-Cdd-S2d)CbCsSs L8: Cs-(Cds-Cdd-Cd)CbCsSs L5: Cs-CtCtCsSs L5: Cs-CbCtCsSs L5: Cs-CbCbCsSs L5: Cs-CdsCdsCdsSs - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ss - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ss - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ss - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ss - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ss - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss - L8: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ss - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss + L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)S2s + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)S2s + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)S2s + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)S2s + L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)S2s + L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)S2s + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s + L8: Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s + L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s + L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)S2s + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s + L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s L5: Cs-CtCdsCdsSs L6: Cs-(Cds-Cd)(Cds-Cd)CtSs L7: Cs-(Cds-Cds)(Cds-Cds)CtSs L7: Cs-(Cds-Cdd)(Cds-Cds)CtSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CtSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs L7: Cs-(Cds-Cdd)(Cds-Cdd)CtSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs L5: Cs-CbCdsCdsSs L6: Cs-(Cds-Cd)(Cds-Cd)CbSs L7: Cs-(Cds-Cds)(Cds-Cds)CbSs L7: Cs-(Cds-Cdd)(Cds-Cds)CbSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)CbSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs L7: Cs-(Cds-Cdd)(Cds-Cdd)CbSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs L5: Cs-CtCtCdsSs L6: Cs-(Cds-Cd)CtCtSs L7: Cs-(Cds-Cds)CtCtSs L7: Cs-(Cds-Cdd)CtCtSs - L8: Cs-(Cds-Cdd-Sd)CtCtSs + L8: Cs-(Cds-Cdd-S2d)CtCtSs L8: Cs-(Cds-Cdd-Cd)CtCtSs L5: Cs-CbCtCdsSs L6: Cs-(Cds-Cd)CbCtSs L7: Cs-(Cds-Cds)CbCtSs L7: Cs-(Cds-Cdd)CbCtSs - L8: Cs-(Cds-Cdd-Sd)CbCtSs + L8: Cs-(Cds-Cdd-S2d)CbCtSs L8: Cs-(Cds-Cdd-Cd)CbCtSs L5: Cs-CbCbCdsSs L6: Cs-(Cds-Cd)CbCbSs L7: Cs-(Cds-Cds)CbCbSs L7: Cs-(Cds-Cdd)CbCbSs - L8: Cs-(Cds-Cdd-Sd)CbCbSs + L8: Cs-(Cds-Cdd-S2d)CbCbSs L8: Cs-(Cds-Cdd-Cd)CbCbSs L5: Cs-CtCtCtSs L5: Cs-CbCtCtSs @@ -46058,27 +46058,27 @@ L5: Cs-CbCbCbSs L5: Cs-C=SCbCsSs L5: Cs-C=SCsCsSs - L5: Cs-C=S(Cds-Cd)(Cds-Cd)Ss - L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss - L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss - L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Ss - L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss - L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss - L6: Cs-C=S(Cds-Cds)(Cds-Cds)Ss + L5: Cs-C=S(Cds-Cd)(Cds-Cd)S2s + L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)S2s + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s + L6: Cs-C=S(Cds-Cdd)(Cds-Cds)S2s + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)S2s + L7: Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)S2s + L6: Cs-C=S(Cds-Cds)(Cds-Cds)S2s L5: Cs-C=S(Cds-Cd)CtSs L6: Cs-C=S(Cds-Cds)CtSs L6: Cs-C=S(Cds-Cdd)CtSs - L7: Cs-C=S(Cds-Cdd-Sd)CtSs + L7: Cs-C=S(Cds-Cdd-S2d)CtSs L7: Cs-C=S(Cds-Cdd-Cd)CtSs L5: Cs-C=SCtCsSs L5: Cs-C=SC=SC=SSs - L5: Cs-C=SC=S(Cds-Cd)Ss - L6: Cs-C=SC=S(Cds-Cds)Ss - L6: Cs-C=SC=S(Cds-Cdd)Ss - L7: Cs-C=SC=S(Cds-Cdd-Sd)Ss - L7: Cs-C=SC=S(Cds-Cdd-Cd)Ss + L5: Cs-C=SC=S(Cds-Cd)S2s + L6: Cs-C=SC=S(Cds-Cds)S2s + L6: Cs-C=SC=S(Cds-Cdd)S2s + L7: Cs-C=SC=S(Cds-Cdd-S2d)S2s + L7: Cs-C=SC=S(Cds-Cdd-Cd)S2s L5: Cs-C=SCbCbSs L5: Cs-C=SC=SCbSs L5: Cs-C=SC=SCsSs @@ -46086,14 +46086,14 @@ L5: Cs-C=S(Cds-Cd)CbSs L6: Cs-C=S(Cds-Cdd)CbSs L7: Cs-C=S(Cds-Cdd-Cd)CbSs - L7: Cs-C=S(Cds-Cdd-Sd)CbSs + L7: Cs-C=S(Cds-Cdd-S2d)CbSs L6: Cs-C=S(Cds-Cds)CbSs L5: Cs-C=SCbCtSs L5: Cs-C=SC=SCtSs L5: Cs-C=S(Cds-Cd)CsSs L6: Cs-C=S(Cds-Cds)CsSs L6: Cs-C=S(Cds-Cdd)CsSs - L7: Cs-C=S(Cds-Cdd-Sd)CsSs + L7: Cs-C=S(Cds-Cdd-S2d)CsSs L7: Cs-C=S(Cds-Cdd-Cd)CsSs L4: Cs-CCSsSs L5: Cs-CsCsSsSs @@ -46101,24 +46101,24 @@ L6: Cs-(Cds-Cd)CsSsSs L7: Cs-(Cds-Cds)CsSsSs L7: Cs-(Cds-Cdd)CsSsSs - L8: Cs-(Cds-Cdd-Sd)CsSsSs + L8: Cs-(Cds-Cdd-S2d)CsSsSs L8: Cs-(Cds-Cdd-Cd)CsSsSs L5: Cs-CdsCdsSsSs L6: Cs-(Cds-Cd)(Cds-Cd)SsSs L7: Cs-(Cds-Cds)(Cds-Cds)SsSs L7: Cs-(Cds-Cdd)(Cds-Cds)SsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)SsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)SsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs L7: Cs-(Cds-Cdd)(Cds-Cdd)SsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsSs + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs L5: Cs-CtCsSsSs L5: Cs-CtCdsSsSs L6: Cs-(Cds-Cd)CtSsSs L7: Cs-(Cds-Cds)CtSsSs L7: Cs-(Cds-Cdd)CtSsSs - L8: Cs-(Cds-Cdd-Sd)CtSsSs + L8: Cs-(Cds-Cdd-S2d)CtSsSs L8: Cs-(Cds-Cdd-Cd)CtSsSs L5: Cs-CtCtSsSs L5: Cs-CbCsSsSs @@ -46126,7 +46126,7 @@ L6: Cs-(Cds-Cd)CbSsSs L7: Cs-(Cds-Cds)CbSsSs L7: Cs-(Cds-Cdd)CbSsSs - L8: Cs-(Cds-Cdd-Sd)CbSsSs + L8: Cs-(Cds-Cdd-S2d)CbSsSs L8: Cs-(Cds-Cdd-Cd)CbSsSs L5: Cs-CbCtSsSs L5: Cs-CbCbSsSs @@ -46134,7 +46134,7 @@ L5: Cs-C=S(Cds-Cd)SsSs L6: Cs-C=S(Cds-Cdd)SsSs L7: Cs-C=S(Cds-Cdd-Cd)SsSs - L7: Cs-C=S(Cds-Cdd-Sd)SsSs + L7: Cs-C=S(Cds-Cdd-S2d)SsSs L6: Cs-C=S(Cds-Cds)SsSs L5: Cs-C=SC=SSsSs L5: Cs-C=SCbSsSs @@ -46145,7 +46145,7 @@ L6: Cs-(Cds-Cd)SsSsSs L7: Cs-(Cds-Cds)SsSsSs L7: Cs-(Cds-Cdd)SsSsSs - L8: Cs-(Cds-Cdd-Sd)SsSsSs + L8: Cs-(Cds-Cdd-S2d)SsSsSs L8: Cs-(Cds-Cdd-Cd)SsSsSs L5: Cs-CtSsSsSs L5: Cs-CbSsSsSs @@ -46157,7 +46157,7 @@ L6: Cs-(Cds-Cd)SsSsH L7: Cs-(Cds-Cds)SsSsH L7: Cs-(Cds-Cdd)SsSsH - L8: Cs-(Cds-Cdd-Sd)SsSsH + L8: Cs-(Cds-Cdd-S2d)SsSsH L8: Cs-(Cds-Cdd-Cd)SsSsH L5: Cs-CtSsSsH L5: Cs-CbSsSsH @@ -46168,24 +46168,24 @@ L6: Cs-(Cds-Cd)CsSsH L7: Cs-(Cds-Cds)CsSsH L7: Cs-(Cds-Cdd)CsSsH - L8: Cs-(Cds-Cdd-Sd)CsSsH + L8: Cs-(Cds-Cdd-S2d)CsSsH L8: Cs-(Cds-Cdd-Cd)CsSsH L5: Cs-CdsCdsSsH L6: Cs-(Cds-Cd)(Cds-Cd)SsH L7: Cs-(Cds-Cds)(Cds-Cds)SsH L7: Cs-(Cds-Cdd)(Cds-Cds)SsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cds)SsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cds)SsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH L7: Cs-(Cds-Cdd)(Cds-Cdd)SsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH - L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsH + L8: Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH L5: Cs-CtCsSsH L5: Cs-CtCdsSsH L6: Cs-(Cds-Cd)CtSsH L7: Cs-(Cds-Cds)CtSsH L7: Cs-(Cds-Cdd)CtSsH - L8: Cs-(Cds-Cdd-Sd)CtSsH + L8: Cs-(Cds-Cdd-S2d)CtSsH L8: Cs-(Cds-Cdd-Cd)CtSsH L5: Cs-CtCtSsH L5: Cs-CbCsSsH @@ -46193,7 +46193,7 @@ L6: Cs-(Cds-Cd)CbSsH L7: Cs-(Cds-Cds)CbSsH L7: Cs-(Cds-Cdd)CbSsH - L8: Cs-(Cds-Cdd-Sd)CbSsH + L8: Cs-(Cds-Cdd-S2d)CbSsH L8: Cs-(Cds-Cdd-Cd)CbSsH L5: Cs-CbCtSsH L5: Cs-CbCbSsH @@ -46204,7 +46204,7 @@ L5: Cs-C=S(Cds-Cd)SsH L6: Cs-C=S(Cds-Cdd)SsH L7: Cs-C=S(Cds-Cdd-Cd)SsH - L7: Cs-C=S(Cds-Cdd-Sd)SsH + L7: Cs-C=S(Cds-Cdd-S2d)SsH L6: Cs-C=S(Cds-Cds)SsH L4: Cs-CSsHH L5: Cs-CsSsHH @@ -46212,118 +46212,118 @@ L6: Cs-(Cds-Cd)SsHH L7: Cs-(Cds-Cds)SsHH L7: Cs-(Cds-Cdd)SsHH - L8: Cs-(Cds-Cdd-Sd)SsHH + L8: Cs-(Cds-Cdd-S2d)SsHH L8: Cs-(Cds-Cdd-Cd)SsHH L5: Cs-CtSsHH L5: Cs-CbSsHH L5: Cs-C=SSsHH L2: O - L3: Od - L4: Od-Cd - L4: Od-Od - L4: Od-N3d - L4: Od-N5d - L3: Os - L4: Os-N - L5: Os-CN - L6: Os-CsN3s - L6: Os-CsN3d - L7: Os-Cs(N3dOd) - L6: Os-CdN3d - L7: Os-(Cd-Cd)(N3dOd) - L6: Os-CsN5d - L7: Os-Cs(N5dOdOs) - L6: Os-CdN5d - L7: Os-(Cd-CdHH)(N5dOdOs) - L5: Os-ON - L6: Os-OsN3s - L6: Os-OsN3d - L7: Os-Os(N3dOd) - L5: Os-NN - L6: Os-N3sN3s - L6: Os-N3sN3d - L7: Os-N3s(N3dOd) - L4: Os-HH - L4: Os-OsH - L4: Os-OsOs - L4: Os-CH - L5: Os-CtH - L5: Os-CdsH - L6: Os-(Cds-Od)H - L6: Os-(Cds-Cd)H - L5: Os-CsH - L5: Os-CbH - L5: Os-CSH - L4: Os-OsC - L5: Os-OsCt - L5: Os-OsCds - L6: Os-Os(Cds-Od) - L6: Os-Os(Cds-Cd) - L5: Os-OsCs - L5: Os-OsCb - L4: Os-CC - L5: Os-CtCt - L5: Os-CtCds - L6: Os-Ct(Cds-Od) - L6: Os-Ct(Cds-Cd) - L5: Os-CtCs - L6: Os-Cs(CtN3t) - L5: Os-CtCb - L5: Os-CdsCds - L6: Os-(Cds-Od)(Cds-Od) - L6: Os-(Cds-Od)(Cds-Cd) - L6: Os-(Cds-Cd)(Cds-Cd) - L5: Os-CdsCs - L6: Os-Cs(Cds-Od) - L6: Os-Cs(Cds-Cd) - L5: Os-CdsCb - L6: Os-Cb(Cds-Od) - L6: Os-Cb(Cds-Cd) - L5: Os-CsCs - L5: Os-CsCb - L5: Os-CbCb - L5: Os-Cs(Cds-Sd) + L3: O2d + L4: O2d-Cd + L4: O2d-O2d + L4: O2d-N3d + L4: O2d-N5dc + L3: O2s + L4: O2s-N + L5: O2s-CN + L6: O2s-CsN3s + L6: O2s-CsN3d + L7: O2s-Cs(N3dOd) + L6: O2s-CdN3d + L7: O2s-(Cd-Cd)(N3dOd) + L6: O2s-CsN5d + L7: O2s-Cs(N5dOdOs) + L6: O2s-CdN5d + L7: O2s-(Cd-CdHH)(N5dOdOs) + L5: O2s-ON + L6: O2s-OsN3s + L6: O2s-OsN3d + L7: O2s-O2s(N3dOd) + L5: O2s-NN + L6: O2s-N3sN3s + L6: O2s-N3sN3d + L7: O2s-N3s(N3dOd) + L4: O2s-HH + L4: O2s-OsH + L4: O2s-OsOs + L4: O2s-CH + L5: O2s-CtH + L5: O2s-CdsH + L6: O2s-(Cds-O2d)H + L6: O2s-(Cds-Cd)H + L5: O2s-CsH + L5: O2s-CbH + L5: O2s-CSH + L4: O2s-OsC + L5: O2s-OsCt + L5: O2s-OsCds + L6: O2s-O2s(Cds-O2d) + L6: O2s-O2s(Cds-Cd) + L5: O2s-OsCs + L5: O2s-OsCb + L4: O2s-CC + L5: O2s-CtCt + L5: O2s-CtCds + L6: O2s-Ct(Cds-O2d) + L6: O2s-Ct(Cds-Cd) + L5: O2s-CtCs + L6: O2s-Cs(CtN3t) + L5: O2s-CtCb + L5: O2s-CdsCds + L6: O2s-(Cds-O2d)(Cds-O2d) + L6: O2s-(Cds-O2d)(Cds-Cd) + L6: O2s-(Cds-Cd)(Cds-Cd) + L5: O2s-CdsCs + L6: O2s-Cs(Cds-O2d) + L6: O2s-Cs(Cds-Cd) + L5: O2s-CdsCb + L6: O2s-Cb(Cds-O2d) + L6: O2s-Cb(Cds-Cd) + L5: O2s-CsCs + L5: O2s-CsCb + L5: O2s-CbCb + L5: O2s-Cs(Cds-S2d) L2: Si L2: S - L3: Sd - L4: Sd-Cd - L4: Sd-Sd - L3: Ss - L4: Ss-HH - L4: Ss-CH - L5: Ss-CsH - L5: Ss-CdH - L5: Ss-CtH - L5: Ss-CbH - L5: Ss-COH - L5: Ss-C=SH - L4: Ss-SsH - L4: Ss-SsSs - L4: Ss-SsC - L5: Ss-SsCs - L5: Ss-SsCd - L5: Ss-SsCt - L5: Ss-SsCb - L5: Ss-C=SSs - L4: Ss-CC - L5: Ss-CsCs - L5: Ss-CsCd - L5: Ss-CsCO - L5: Ss-CsCt - L5: Ss-CsCb - L5: Ss-CdCd - L5: Ss-CdCt - L5: Ss-CdCb - L5: Ss-CtCt - L5: Ss-CtCb - L5: Ss-CbCb - L5: Ss-C=SCs - L5: Ss-C=SCt - L5: Ss-C=SC=S - L5: Ss-C=SCd - L5: Ss-C=SCb + L3: S2d + L4: S2d-Cd + L4: S2d-S2d + L3: S2s + L4: S2s-HH + L4: S2s-CH + L5: S2s-CsH + L5: S2s-CdH + L5: S2s-CtH + L5: S2s-CbH + L5: S2s-COH + L5: S2s-C=SH + L4: S2s-SsH + L4: S2s-SsSs + L4: S2s-SsC + L5: S2s-SsCs + L5: S2s-SsCd + L5: S2s-SsCt + L5: S2s-SsCb + L5: S2s-C=SSs + L4: S2s-CC + L5: S2s-CsCs + L5: S2s-CsCd + L5: S2s-CsCO + L5: S2s-CsCt + L5: S2s-CsCb + L5: S2s-CdCd + L5: S2s-CdCt + L5: S2s-CdCb + L5: S2s-CtCt + L5: S2s-CtCb + L5: S2s-CbCb + L5: S2s-C=SCs + L5: S2s-C=SCt + L5: S2s-C=SC=S + L5: S2s-C=SCd + L5: S2s-C=SCb L2: N - L3: N1d + L3: N1dc L3: N3s L4: N3s-CHH L5: N3s-CsHH @@ -46375,11 +46375,11 @@ L5: N3d-CdCs L5: N3d-N3dCs L4: N3d-CbR - L3: N5d - L4: N5d-OdOsCs - L4: N5d-OdOsCd - L4: N5d-OdOsOs - L4: N5d-OdOsN3s + L3: N5dc + L4: N5dc-OdOsCs + L4: N5dc-OdOsCd + L4: N5dc-OdOsOs + L4: N5dc-OdOsN3s L3: N5dd """ ) diff --git a/rmgpy/test_data/testing_database/thermo/groups/radical.py b/rmgpy/test_data/testing_database/thermo/groups/radical.py index 4b0e448b0a..f0e0be2deb 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/radical.py +++ b/rmgpy/test_data/testing_database/thermo/groups/radical.py @@ -134,10 +134,10 @@ """ 1 * Cs u1 {2,S} {4,S} {5,S} 2 Cs u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +3 O2s u0 {2,S} {6,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Os u0 {3,S} +6 O2s u0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -268,7 +268,7 @@ 5 C u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} -8 Od u0 {3,D} +8 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -297,8 +297,8 @@ 5 C u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} -8 Od u0 {3,D} -9 Od u0 {4,D} +8 O2d u0 {3,D} +9 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -328,8 +328,8 @@ 6 H u0 {2,S} 7 H u0 {2,S} 8 C u0 {5,D} -9 Od u0 {3,D} -10 Od u0 {4,D} +9 O2d u0 {3,D} +10 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -359,7 +359,7 @@ 6 H u0 {2,S} 7 H u0 {2,S} 8 C u0 {4,D} -9 Od u0 {3,D} +9 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -383,7 +383,7 @@ """ 1 Cs u0 {2,S} {3,S} {4,S} 2 * Cs u1 {1,S} {5,S} {6,S} -3 Os u0 {1,S} {7,S} +3 O2s u0 {1,S} {7,S} 4 C u0 {1,S} 5 H u0 {2,S} 6 H u0 {2,S} @@ -413,7 +413,7 @@ 2 * Cs u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} """, @@ -440,7 +440,7 @@ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * Cs u1 {1,S} {6,S} {7,S} 3 Cd u0 {1,S} {8,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} @@ -470,11 +470,11 @@ 2 * Cs u1 {1,S} {6,S} {7,S} 3 CO u0 {1,S} {9,D} 4 Cd u0 {1,S} {8,D} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} 8 C u0 {4,D} -9 Od u0 {3,D} +9 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -500,10 +500,10 @@ 2 * Cs u1 {1,S} {6,S} {7,S} 3 CO u0 {1,S} {8,D} 4 C u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} -8 Od u0 {3,D} +8 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -528,8 +528,8 @@ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * Cs u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} """, @@ -556,8 +556,8 @@ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * Cs u1 {1,S} {6,S} {7,S} 3 Cd u0 {1,S} {8,D} -4 Os u0 {1,S} -5 Os u0 {1,S} +4 O2s u0 {1,S} +5 O2s u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} 8 C u0 {3,D} @@ -588,7 +588,7 @@ 4 C u0 {1,S} 5 H u0 {2,S} 6 H u0 {2,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -617,7 +617,7 @@ 5 C u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -739,7 +739,7 @@ 2 Cd u0 {1,S} {5,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 Os u0 {2,S} +5 O2s u0 {2,S} 6 C u0 {2,D} """, thermo = ThermoData( @@ -768,7 +768,7 @@ 4 C u0 {1,D} 5 H u0 {2,S} 6 H u0 {2,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -795,7 +795,7 @@ 3 Cdd u0 {2,D} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -824,7 +824,7 @@ 5 C u0 {1,D} 6 H u0 {2,S} 7 H u0 {2,S} -8 Od u0 {4,D} +8 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -873,7 +873,7 @@ 2 C u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Os u0 {2,S} +5 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -899,7 +899,7 @@ 2 CO u0 {1,S} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -925,7 +925,7 @@ 2 CO u0 {1,S} {5,D} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 C u0 {2,S} """, thermo = ThermoData( @@ -951,7 +951,7 @@ 3 CO u0 {2,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -979,7 +979,7 @@ 4 Cdd u0 {3,D} {7,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1534,10 +1534,10 @@ """ 1 * Cs u1 {2,S} {4,S} {5,S} 2 Cs u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +3 O2s u0 {2,S} {6,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Os u0 {3,S} +6 O2s u0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2608,7 +2608,7 @@ 3 Cd u0 {1,S} {8,D} 4 Cd u0 {2,S} {7,D} 5 H u0 {1,S} -6 Os u0 {2,S} +6 O2s u0 {2,S} 7 C u0 {4,D} 8 C u0 {3,D} """, @@ -2709,7 +2709,7 @@ 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2758,7 +2758,7 @@ 2 C u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} -5 Os u0 {2,S} +5 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2784,7 +2784,7 @@ 2 C u0 {1,S} {5,S} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} -5 Os u0 {2,S} +5 O2s u0 {2,S} 6 C u0 {3,D} """, thermo = ThermoData( @@ -2811,7 +2811,7 @@ 2 CO u0 {1,S} {5,D} 3 C u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2837,7 +2837,7 @@ 2 CO u0 {1,S} {5,D} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 H u0 {2,S} """, thermo = ThermoData( @@ -2862,8 +2862,8 @@ 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} 4 H u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2890,7 +2890,7 @@ 3 CO u0 {2,S} {6,D} 4 C u0 {1,S} 5 H u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2918,7 +2918,7 @@ 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} 6 C u0 {3,S} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3054,10 +3054,10 @@ """ 1 * Cs u1 {2,S} {4,S} {5,S} 2 Cs u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +3 O2s u0 {2,S} {6,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Os u0 {3,S} +6 O2s u0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3459,7 +3459,7 @@ 2 CO u0 {1,S} {5,D} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 R u0 {2,S} """, thermo = u'C2CJCHO', @@ -3479,7 +3479,7 @@ 2 CO u0 {1,S} {5,D} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} 6 H u0 {2,S} """, thermo = ThermoData( @@ -3529,7 +3529,7 @@ 2 C u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 Os u0 {2,S} +5 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3556,7 +3556,7 @@ 3 CO u0 {1,S} {6,D} 4 C u0 {1,S} 5 C u0 {2,D} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3584,7 +3584,7 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 C u0 {4,D} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3611,7 +3611,7 @@ 3 Cdd u0 {2,D} {6,D} 4 C u0 {1,S} 5 C u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3639,7 +3639,7 @@ 4 Cdd u0 {2,D} {7,D} 5 C u0 {1,S} 6 C u0 {3,D} -7 Od u0 {4,D} +7 O2d u0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3668,7 +3668,7 @@ 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} 7 C u0 {4,D} -8 Od u0 {5,D} +8 O2d u0 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3691,7 +3691,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} +2 O2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -3716,7 +3716,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {2,S} @@ -3740,7 +3740,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,S} @@ -3759,7 +3759,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} @@ -3779,7 +3779,7 @@ """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 * Cs u1 {3,S} {7,S} {8,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} @@ -3806,7 +3806,7 @@ """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 * Cs u1 {3,S} {7,S} {8,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} @@ -3833,7 +3833,7 @@ """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 * Cs u1 {3,S} {7,S} {8,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 C u0 {1,S} 6 H u0 {1,S} @@ -3860,7 +3860,7 @@ """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 * Cs u1 {3,S} {7,S} {8,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 C u0 {1,S} 6 C u0 {1,S} @@ -3886,7 +3886,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 [Cd,CO] u0 {2,S} @@ -3905,11 +3905,11 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} +2 O2s u0 {1,S} {3,S} 3 CO u0 {2,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3931,10 +3931,10 @@ """ 1 * Cs u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} 7 H u0 {2,S} """, thermo = ThermoData( @@ -3957,10 +3957,10 @@ """ 1 * Cs u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} 7 C u0 {2,S} """, thermo = ThermoData( @@ -3982,7 +3982,7 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} +2 O2s u0 {1,S} {3,S} 3 Cd u0 {2,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} @@ -4009,10 +4009,10 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Os u0 {2,S} +5 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4033,8 +4033,8 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +2 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {6,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {3,S} @@ -4058,8 +4058,8 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +2 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {6,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,S} @@ -4083,7 +4083,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} +2 O2s u0 {1,S} 3 C u0 {1,S} 4 H u0 {1,S} """, @@ -4108,7 +4108,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} 5 H u0 {2,S} @@ -4132,7 +4132,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,S} @@ -4151,7 +4151,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} @@ -4175,7 +4175,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} 5 [CO,Cd] u0 {2,S} @@ -4194,11 +4194,11 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} +2 O2s u0 {1,S} {3,S} 3 CO u0 {2,S} {6,D} 4 C u0 {1,S} 5 H u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4220,10 +4220,10 @@ """ 1 * Cs u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} 7 H u0 {2,S} """, thermo = ThermoData( @@ -4246,10 +4246,10 @@ """ 1 * Cs u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 H u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} 7 C u0 {2,S} """, thermo = None, @@ -4267,7 +4267,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Os u0 {1,S} {6,S} +3 O2s u0 {1,S} {6,S} 4 H u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,S} @@ -4293,10 +4293,10 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} -5 Os u0 {2,S} +5 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4317,8 +4317,8 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +2 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {6,S} 4 C u0 {1,S} 5 H u0 {1,S} 6 H u0 {3,S} @@ -4342,8 +4342,8 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +2 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {6,S} 4 C u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,S} @@ -4368,7 +4368,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -4394,9 +4394,9 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4419,7 +4419,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} +2 O2s u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} """, @@ -4444,7 +4444,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 H u0 {2,S} @@ -4468,7 +4468,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 C u0 {2,S} @@ -4487,7 +4487,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 Cs u0 {2,S} @@ -4511,7 +4511,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 [Cd,CO] u0 {2,S} @@ -4530,11 +4530,11 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} +2 O2s u0 {1,S} {3,S} 3 CO u0 {2,S} {6,D} 4 C u0 {1,S} 5 C u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4556,10 +4556,10 @@ """ 1 * Cs u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 C u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} 7 H u0 {2,S} """, thermo = ThermoData( @@ -4582,10 +4582,10 @@ """ 1 * Cs u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} -3 Os u0 {1,S} {2,S} +3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 C u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} 7 C u0 {2,S} """, thermo = ThermoData( @@ -4607,10 +4607,10 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} +2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 Os u0 {2,S} +5 O2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4631,8 +4631,8 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +2 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {6,S} 4 C u0 {1,S} 5 C u0 {1,S} 6 H u0 {3,S} @@ -4656,8 +4656,8 @@ group = """ 1 * Cs u1 {2,S} {4,S} {5,S} -2 Os u0 {1,S} {3,S} -3 Os u0 {2,S} {6,S} +2 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {6,S} 4 C u0 {1,S} 5 C u0 {1,S} 6 C u0 {3,S} @@ -4681,7 +4681,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -4699,7 +4699,7 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -4723,7 +4723,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = None, @@ -4741,7 +4741,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -4764,7 +4764,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -4787,7 +4787,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -4810,7 +4810,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -4834,9 +4834,9 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4859,7 +4859,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 C u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -4877,7 +4877,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4900,7 +4900,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 Ct u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4923,7 +4923,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} 3 Cb u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4946,7 +4946,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = ThermoData( @@ -4970,8 +4970,8 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} 3 Cs u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4992,8 +4992,8 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 R u0 {1,S} """, thermo = None, @@ -5010,8 +5010,8 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -5034,8 +5034,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5052,8 +5052,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5075,8 +5075,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5093,8 +5093,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5111,8 +5111,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} 5 C u0 {2,D} """, thermo = None, @@ -5130,9 +5130,9 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} -3 Ss u0 {1,S} -4 Ss u0 {1,S} -5 Sd u0 {2,D} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 S2d u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -5148,9 +5148,9 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -5167,8 +5167,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} """, thermo = u'CCsJOHSH', shortDesc = u"""""", @@ -5184,8 +5184,8 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} {5,S} -3 Ss u0 {1,S} {6,S} +2 O2s u0 {1,S} {5,S} +3 S2s u0 {1,S} {6,S} 4 C u0 {1,S} 5 H u0 {2,S} 6 H u0 {3,S} @@ -5268,8 +5268,8 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} -3 Os u0 {1,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -5308,7 +5308,7 @@ group = """ 1 * CO u1 {2,D} -2 Od u0 {1,D} +2 O2d u0 {1,D} """, thermo = u'CCJ=O', shortDesc = u"""""", @@ -5324,7 +5324,7 @@ group = """ 1 * CO u1 {2,D} {3,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 H u0 {1,S} """, thermo = ThermoData( @@ -5346,7 +5346,7 @@ group = """ 1 * CO u1 {2,D} {3,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 C u0 {1,S} """, thermo = u'CsCJ=O', @@ -5363,7 +5363,7 @@ group = """ 1 * CO u1 {2,D} {3,S} -2 Od u0 {1,D} +2 O2d u0 {1,D} 3 Cs u0 {1,S} """, thermo = ThermoData( @@ -5388,7 +5388,7 @@ 2 * CO u1 {1,S} {5,D} 3 C u0 {1,S} 4 C u0 {1,S} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5415,7 +5415,7 @@ 3 C u0 {1,S} 4 C u0 {1,S} 5 C u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5442,8 +5442,8 @@ 3 CO u0 {1,S} {7,D} 4 C u0 {1,S} 5 C u0 {1,S} -6 Od u0 {2,D} -7 Od u0 {3,D} +6 O2d u0 {2,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5471,8 +5471,8 @@ 4 Cd u0 {1,S} {6,D} 5 C u0 {1,S} 6 C u0 {4,D} -7 Od u0 {2,D} -8 Od u0 {3,D} +7 O2d u0 {2,D} +8 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5500,7 +5500,7 @@ 4 C u0 {1,S} 5 C u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5525,9 +5525,9 @@ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * CO u1 {1,S} {6,D} 3 C u0 {1,S} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5552,10 +5552,10 @@ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * CO u1 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 Os u0 {1,S} +4 O2s u0 {1,S} 5 C u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5579,7 +5579,7 @@ """ 1 * CO u1 {2,S} {3,D} 2 Cd u0 {1,S} {4,D} -3 Od u0 {1,D} +3 O2d u0 {1,D} 4 Cd u0 {2,D} """, thermo = ThermoData( @@ -5605,7 +5605,7 @@ 1 * CO u1 {2,S} {4,D} 2 C u0 {1,S} {3,S} 3 C u0 {2,S} -4 Od u0 {1,D} +4 O2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5630,8 +5630,8 @@ 1 C u0 {2,S} {3,S} 2 * CO u1 {1,S} {4,D} 3 CO u0 {1,S} {5,D} -4 Od u0 {2,D} -5 Od u0 {3,D} +4 O2d u0 {2,D} +5 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5656,9 +5656,9 @@ 1 CO u0 {2,S} {3,S} {4,D} 2 * CO u1 {1,S} {5,D} 3 CO u0 {1,S} {6,D} -4 Od u0 {1,D} -5 Od u0 {2,D} -6 Od u0 {3,D} +4 O2d u0 {1,D} +5 O2d u0 {2,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5684,7 +5684,7 @@ 2 * CO u1 {1,S} {5,D} 3 C u0 {1,S} 4 C u0 {1,D} -5 Od u0 {2,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5708,9 +5708,9 @@ """ 1 CO u0 {2,S} {3,S} {4,D} 2 * CO u1 {1,S} {5,D} -3 Os u0 {1,S} -4 Od u0 {1,D} -5 Od u0 {2,D} +3 O2s u0 {1,S} +4 O2d u0 {1,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5733,8 +5733,8 @@ group = """ 1 * CO u1 {2,D} {3,S} -2 Od u0 {1,D} -3 Os u0 {1,S} +2 O2d u0 {1,D} +3 O2s u0 {1,S} """, thermo = u'(O)CJOC', shortDesc = u"""""", @@ -5750,8 +5750,8 @@ group = """ 1 * CO u1 {2,S} {3,D} -2 Os u0 {1,S} {4,S} -3 Od u0 {1,D} +2 O2s u0 {1,S} {4,S} +3 O2d u0 {1,D} 4 H u0 {2,S} """, thermo = ThermoData( @@ -5773,8 +5773,8 @@ group = """ 1 * CO u1 {2,S} {3,D} -2 Os u0 {1,S} {4,S} -3 Od u0 {1,D} +2 O2s u0 {1,S} {4,S} +3 O2d u0 {1,D} 4 C u0 {2,S} """, thermo = ThermoData( @@ -5798,12 +5798,12 @@ group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Os u0 {1,S} {3,S} +2 O2s u0 {1,S} {3,S} 3 * CO u1 {2,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5824,12 +5824,12 @@ group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Os u0 {1,S} {3,S} +2 O2s u0 {1,S} {3,S} 3 * CO u1 {2,S} {7,D} 4 C u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5850,12 +5850,12 @@ group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Os u0 {1,S} {3,S} +2 O2s u0 {1,S} {3,S} 3 * CO u1 {2,S} {7,D} 4 C u0 {1,S} 5 C u0 {1,S} 6 H u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5876,12 +5876,12 @@ group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Os u0 {1,S} {3,S} +2 O2s u0 {1,S} {3,S} 3 * CO u1 {2,S} {7,D} 4 C u0 {1,S} 5 C u0 {1,S} 6 C u0 {1,S} -7 Od u0 {3,D} +7 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6257,7 +6257,7 @@ 1 * Cd u1 {2,S} {3,D} 2 CO u0 {1,S} {4,D} 3 C u0 {1,D} -4 Od u0 {2,D} +4 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6283,7 +6283,7 @@ 2 C u0 {1,S} {4,S} 3 Cdd u0 {1,D} {5,D} 4 C u0 {2,S} -5 Od u0 {3,D} +5 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6310,7 +6310,7 @@ 3 Cdd u0 {2,D} {6,D} 4 C u0 {1,S} 5 C u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6337,7 +6337,7 @@ 3 Cdd u0 {2,D} {6,D} 4 C u0 {1,D} 5 C u0 {1,S} -6 Od u0 {3,D} +6 O2d u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6356,11 +6356,11 @@ entry( index = 257, - label = "CdsJ-Ss", + label = "CdsJ-S2s", group = """ 1 * Cd u1 {2,S} {3,D} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 C u0 {1,D} """, thermo = ThermoData( @@ -6383,7 +6383,7 @@ """ 1 * Cd u1 {2,D} {3,S} 2 C u0 {1,D} -3 Os u0 {1,S} +3 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6466,7 +6466,7 @@ group = """ 1 * CS u1 {2,D} -2 Sd u0 {1,D} +2 S2d u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -6478,12 +6478,12 @@ entry( index = -1, - label = "C=SJ-Ss", + label = "C=SJ-S2s", group = """ 1 * CS u1 {2,S} {3,D} -2 Ss u0 {1,S} -3 Sd u0 {1,D} +2 S2s u0 {1,S} +3 S2d u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -6500,7 +6500,7 @@ """ 1 * CS u1 {2,S} {3,D} 2 H u0 {1,S} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6522,7 +6522,7 @@ """ 1 * CS u1 {2,S} {3,D} 2 C u0 {1,S} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -6539,7 +6539,7 @@ """ 1 * CS u1 {2,S} {3,D} 2 Cd u0 {1,S} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6561,7 +6561,7 @@ """ 1 * CS u1 {2,S} {3,D} 2 Cs u0 {1,S} -3 Sd u0 {1,D} +3 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6596,7 +6596,7 @@ label = "HOJ", group = """ -1 * Os u1 {2,S} +1 * O2s u1 {2,S} 2 H u0 {1,S} """, thermo = ThermoData( @@ -6617,7 +6617,7 @@ label = "COJ", group = """ -1 * Os u1 {2,S} +1 * O2s u1 {2,S} 2 C u0 {1,S} """, thermo = u'CsOJ', @@ -6633,7 +6633,7 @@ label = "CsOJ", group = """ -1 * Os u1 {2,S} +1 * O2s u1 {2,S} 2 Cs u0 {1,S} """, thermo = ThermoData( @@ -6655,7 +6655,7 @@ group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Os u1 {1,S} +2 * O2s u1 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -6679,7 +6679,7 @@ group = """ 1 Cs u0 {2,S} {3,S} {4,S} -2 * Os u1 {1,S} +2 * O2s u1 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} """, @@ -6704,7 +6704,7 @@ group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Os u1 {1,S} +2 * O2s u1 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 C u0 {1,S} @@ -6731,7 +6731,7 @@ """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 * Os u1 {1,S} +3 * O2s u1 {1,S} 4 C u0 {1,S} 5 C u0 {1,S} 6 C u0 {2,D} @@ -6759,10 +6759,10 @@ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 Cd u0 {1,S} {6,D} -4 * Os u1 {1,S} +4 * O2s u1 {1,S} 5 C u0 {1,S} 6 C u0 {3,D} -7 Od u0 {2,D} +7 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6786,10 +6786,10 @@ """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 * Os u1 {1,S} +3 * O2s u1 {1,S} 4 C u0 {1,S} 5 C u0 {1,S} -6 Od u0 {2,D} +6 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6812,10 +6812,10 @@ group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Os u1 {1,S} +2 * O2s u1 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6839,9 +6839,9 @@ """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} -3 * Os u1 {1,S} +3 * O2s u1 {1,S} 4 C u0 {1,S} -5 Os u0 {1,S} +5 O2s u0 {1,S} 6 C u0 {2,D} """, thermo = ThermoData( @@ -6864,7 +6864,7 @@ label = "CdsOJ", group = """ -1 * Os u1 {2,S} +1 * O2s u1 {2,S} 2 [Cd,CO] u0 {1,S} """, thermo = u'RC=COJ', @@ -6880,7 +6880,7 @@ label = "RC=COJ", group = """ -1 * Os u1 {2,S} +1 * O2s u1 {2,S} 2 Cd u0 {1,S} """, thermo = ThermoData( @@ -6902,7 +6902,7 @@ group = """ 1 Cd u0 {2,S} {3,D} -2 * Os u1 {1,S} +2 * O2s u1 {1,S} 3 C u0 {1,D} """, thermo = ThermoData( @@ -6926,7 +6926,7 @@ group = """ 1 Cd u0 {2,S} {3,D} {4,S} -2 * Os u1 {1,S} +2 * O2s u1 {1,S} 3 C u0 {1,D} 4 C u0 {1,S} """, @@ -6951,8 +6951,8 @@ group = """ 1 CO u0 {2,S} {3,D} -2 * Os u1 {1,S} -3 Od u0 {1,D} +2 * O2s u1 {1,S} +3 O2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6973,9 +6973,9 @@ group = """ 1 CO u0 {2,S} {3,S} {4,D} -2 * Os u1 {1,S} -3 Os u0 {1,S} -4 Od u0 {1,D} +2 * O2s u1 {1,S} +3 O2s u0 {1,S} +4 O2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6999,9 +6999,9 @@ """ 1 CO u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} -3 * Os u1 {1,S} -4 Od u0 {1,D} -5 Od u0 {2,D} +3 * O2s u1 {1,S} +4 O2d u0 {1,D} +5 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7023,7 +7023,7 @@ label = "CbOJ", group = """ -1 * Os u1 {2,S} +1 * O2s u1 {2,S} 2 Cb u0 {1,S} """, thermo = u'RC=COJ', @@ -7040,7 +7040,7 @@ group = """ 1 C u0 {2,S} {3,S} -2 * Os u1 {1,S} +2 * O2s u1 {1,S} 3 C u0 {1,S} """, thermo = ThermoData( @@ -7065,8 +7065,8 @@ """ 1 C u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} -3 * Os u1 {1,S} -4 Od u0 {2,D} +3 * O2s u1 {1,S} +4 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7089,8 +7089,8 @@ group = """ 1 C u0 {2,S} {3,S} -2 * Os u1 {1,S} -3 Os u0 {1,S} +2 * O2s u1 {1,S} +3 O2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7112,8 +7112,8 @@ label = "OOJ", group = """ -1 * Os u1 {2,S} -2 Os u0 {1,S} +1 * O2s u1 {2,S} +2 O2s u0 {1,S} """, thermo = u'ROOJ', shortDesc = u"""""", @@ -7128,8 +7128,8 @@ label = "ROOJ", group = """ -1 Os u0 {2,S} {3,S} -2 * Os u1 {1,S} +1 O2s u0 {2,S} {3,S} +2 * O2s u1 {1,S} 3 R!H u0 {1,S} """, thermo = ThermoData( @@ -7150,10 +7150,10 @@ label = "C(=O)OOJ", group = """ -1 Os u0 {2,S} {3,S} +1 O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} -3 * Os u1 {1,S} -4 Od u0 {2,D} +3 * O2s u1 {1,S} +4 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7174,11 +7174,11 @@ group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Os u0 {1,S} {6,S} +2 O2s u0 {1,S} {6,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 C u0 {1,S} -6 * Os u1 {2,S} +6 * O2s u1 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7198,8 +7198,8 @@ label = "HOOJ", group = """ -1 Os u0 {2,S} {3,S} -2 * Os u1 {1,S} +1 O2s u0 {2,S} {3,S} +2 * O2s u1 {1,S} 3 H u0 {1,S} """, thermo = ThermoData( @@ -7235,7 +7235,7 @@ label = "SJ", group = """ -1 * Ss u1 +1 * S2s u1 """, thermo = u'OJ', shortDesc = u"""""", @@ -7250,7 +7250,7 @@ label = "SJ-H", group = """ -1 * Ss u1 {2,S} +1 * S2s u1 {2,S} 2 H u0 {1,S} """, thermo = ThermoData( @@ -7271,7 +7271,7 @@ label = "SJ-C", group = """ -1 * Ss u1 {2,S} +1 * S2s u1 {2,S} 2 C u0 {1,S} """, thermo = None, @@ -7287,7 +7287,7 @@ label = "SJ-Cs", group = """ -1 * Ss u1 {2,S} +1 * S2s u1 {2,S} 2 Cs u0 {1,S} """, thermo = ThermoData( @@ -7308,7 +7308,7 @@ label = "SJ-Ct", group = """ -1 * Ss u1 {2,S} +1 * S2s u1 {2,S} 2 Ct u0 {1,S} """, thermo = ThermoData( @@ -7329,7 +7329,7 @@ label = "SJ-Cb", group = """ -1 * Ss u1 {2,S} +1 * S2s u1 {2,S} 2 Cb u0 {1,S} """, thermo = ThermoData( @@ -7350,7 +7350,7 @@ label = "SJ-Cd", group = """ -1 * Ss u1 {2,S} +1 * S2s u1 {2,S} 2 Cd u0 {1,S} {3,D} 3 C u0 {2,D} """, @@ -7372,9 +7372,9 @@ label = "SJ-C=S", group = """ -1 * Ss u1 {2,S} +1 * S2s u1 {2,S} 2 CS u0 {1,S} {3,D} -3 Sd u0 {2,D} +3 S2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7394,9 +7394,9 @@ label = "SJ-CO", group = """ -1 * Ss u1 {2,S} +1 * S2s u1 {2,S} 2 CO u0 {1,S} {3,D} -3 Od u0 {2,D} +3 O2d u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7413,11 +7413,11 @@ entry( index = -1, - label = "SJ-Ss", + label = "SJ-S2s", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} +1 * S2s u1 {2,S} +2 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -7429,11 +7429,11 @@ entry( index = 241, - label = "SJ-Ss-H", + label = "SJ-S2s-H", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} {3,S} +1 * S2s u1 {2,S} +2 S2s u0 {1,S} {3,S} 3 H u0 {2,S} """, thermo = ThermoData( @@ -7451,11 +7451,11 @@ entry( index = 242, - label = "SJ-Ss-Cs", + label = "SJ-S2s-Cs", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} {3,S} +1 * S2s u1 {2,S} +2 S2s u0 {1,S} {3,S} 3 C u0 {2,S} """, thermo = ThermoData( @@ -7473,12 +7473,12 @@ entry( index = 243, - label = "SJ-Ss-Ss", + label = "SJ-S2s-S2s", group = """ -1 * Ss u1 {2,S} -2 Ss u0 {1,S} {3,S} -3 Ss u0 {2,S} +1 * S2s u1 {2,S} +2 S2s u0 {1,S} {3,S} +3 S2s u0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7717,7 +7717,7 @@ group = """ 1 * CS u2 {2,D} -2 Sd u0 {1,D} +2 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7819,7 +7819,7 @@ label = "CsJ2_singlet", group = """ -1 * Cs u0 p1 +1 * C2s u0 p1 """, thermo = u'CH2_singlet', shortDesc = u"""""", @@ -7834,7 +7834,7 @@ label = "CH2_singlet", group = """ -1 * Cs u0 p1 {2,S} {3,S} +1 * C2s u0 p1 {2,S} {3,S} 2 H u0 {1,S} 3 H u0 {1,S} """, @@ -7856,7 +7856,7 @@ label = "CsJ2_P_singlet", group = """ -1 * Cs u0 p1 {2,S} {3,S} +1 * C2s u0 p1 {2,S} {3,S} 2 C u0 {1,S} 3 H u0 {1,S} """, @@ -7873,7 +7873,7 @@ label = "CsCsJ2_singlet", group = """ -1 * Cs u0 p1 {2,S} {3,S} +1 * C2s u0 p1 {2,S} {3,S} 2 Cs u0 {1,S} 3 H u0 {1,S} """, @@ -7890,7 +7890,7 @@ label = "CCJ2_singlet", group = """ -1 * Cs u0 p1 {2,S} {3,S} +1 * C2s u0 p1 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {2,S} @@ -7910,7 +7910,7 @@ label = "PhCH_singlet", group = """ -1 * Cs u0 p1 {2,S} {3,S} +1 * C2s u0 p1 {2,S} {3,S} 2 Cb u0 {1,S} 3 H u0 {1,S} """, @@ -7932,7 +7932,7 @@ label = "AllylJ2_singlet", group = """ -1 * Cs u0 p1 {2,S} {3,S} +1 * C2s u0 p1 {2,S} {3,S} 2 Cd u0 {1,S} 3 H u0 {1,S} """, @@ -7949,7 +7949,7 @@ label = "CsJ2_S_singlet", group = """ -1 * Cs u0 p1 {2,S} {3,S} +1 * C2s u0 p1 {2,S} {3,S} 2 C u0 {1,S} 3 C u0 {1,S} """, @@ -7966,7 +7966,8 @@ label = "CdJ2_singlet", group = """ -1 * [Cd,CO] u0 p1 +1 * C2d u0 p1 {2,D} +2 R!H u0 px {1,D} """, thermo = u'CCdJ2_singlet', shortDesc = u"""""", @@ -7981,8 +7982,8 @@ label = "CCdJ2_singlet", group = """ -1 * Cd u0 p1 {2,D} -2 C u0 {1,D} +1 * C2d u0 p1 {2,D} +2 C u0 px {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8002,8 +8003,8 @@ label = "CO", group = """ -1 * Ct u0 p1 c-1 {2,T} -2 Ot u0 p1 c+1 {1,T} +1 * C2d u0 p1 {2,D} +2 O2d u0 p2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8023,8 +8024,8 @@ label = "CdJ2-Sd_singlet", group = """ -1 * CS u0 p1 {2,D} -2 Sd u0 {1,D} +1 * C2d u0 p1 {2,D} +2 S2d u0 p2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8415,13 +8416,13 @@ L6: CCCJ=C=O L7: CC(C)CJ=C=O L7: C=C(C)CJ=C=O - L5: CdsJ-Ss + L5: CdsJ-S2s L5: C=CJO L4: CtJ L5: Acetyl L4: CbJ L4: C=SJ - L5: C=SJ-Ss + L5: C=SJ-S2s L5: C=SJ-H L5: C=SJ-C L6: C=SJ-Cd @@ -8464,10 +8465,10 @@ L5: SJ-Cd L5: SJ-C=S L5: SJ-CO - L4: SJ-Ss - L5: SJ-Ss-H - L5: SJ-Ss-Cs - L5: SJ-Ss-Ss + L4: SJ-S2s + L5: SJ-S2s-H + L5: SJ-S2s-Cs + L5: SJ-S2s-S2s L2: RJ2_triplet L3: CJ2_triplet L4: CsJ2_triplet @@ -8496,8 +8497,8 @@ L5: CsJ2_S_singlet L4: CdJ2_singlet L5: CCdJ2_singlet - L4: CO - L4: CdJ2-Sd_singlet + L5: CO + L5: CdJ2-Sd_singlet L3: Oa_singlet L3: SiJ2_singlet L3: SJ2_singlet From 189e2ff2f791818c214975aab8b7553ad3b3311e Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Fri, 15 Sep 2017 23:02:00 -0400 Subject: [PATCH 10/28] Updated atomTypes throughout the code --- .../source/users/rmg/database/thermo.rst | 2 +- rmgpy/data/solvationTest.py | 18 ++--- rmgpy/data/thermoTest.py | 4 +- rmgpy/molecule/adjlistTest.py | 26 +++--- rmgpy/molecule/draw.py | 4 +- rmgpy/molecule/group.py | 19 +++-- rmgpy/molecule/groupTest.py | 79 +++++++++---------- rmgpy/molecule/isomorphismTest.py | 2 +- rmgpy/molecule/symmetry.py | 2 +- rmgpy/qm/gaussian.py | 3 +- rmgpy/qm/mopac.py | 2 +- rmgpy/reactionTest.py | 8 +- .../test_data/parsing_data/chem_annotated.inp | 10 +-- .../solvation/groups/abraham.py | 2 +- rmgpy/tools/uncertaintyTest.py | 2 +- 15 files changed, 93 insertions(+), 90 deletions(-) diff --git a/documentation/source/users/rmg/database/thermo.rst b/documentation/source/users/rmg/database/thermo.rst index 6326264747..6fcf31473e 100644 --- a/documentation/source/users/rmg/database/thermo.rst +++ b/documentation/source/users/rmg/database/thermo.rst @@ -113,7 +113,7 @@ is organized in a hierarchical tree, and is defined at the bottom of the databas L3: Cb L4: Cb-H L4: Cb-Os - L4: Cb-Ss + L4: Cb-S2s L4: Cb-C L5: Cb-Cs L5: Cb-Cds diff --git a/rmgpy/data/solvationTest.py b/rmgpy/data/solvationTest.py index 56f147edc3..f9208b68a8 100644 --- a/rmgpy/data/solvationTest.py +++ b/rmgpy/data/solvationTest.py @@ -156,15 +156,15 @@ def testSoluteDataGenerationAmide(self): "Test that we can obtain solute parameters via group additivity for an amide" molecule=Molecule().fromAdjacencyList( """ -1 N u0 p1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 C u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {1,S} {5,D} {9,S} -5 O u0 p2 {4,D} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {4,S} +1 N u0 p1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 C u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {1,S} {5,D} {9,S} +5 O u0 p2 {4,D} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {4,S} """) species = Species(molecule=[molecule]) soluteData = self.database.getSoluteDataFromGroups(species) diff --git a/rmgpy/data/thermoTest.py b/rmgpy/data/thermoTest.py index 33115fe90e..0576c4c185 100644 --- a/rmgpy/data/thermoTest.py +++ b/rmgpy/data/thermoTest.py @@ -159,8 +159,8 @@ def testParseThermoComments(self): GAVspecies = Species(index=3, label="c1c(O)c(O)c(CC(C)CC)cc1", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.18833,0.11272,-4.26393e-05,-2.12017e-08,1.441e-11,-51642.9,38.8904], Tmin=(100,'K'), Tmax=(1078.35,'K')), NASAPolynomial(coeffs=[26.6057,0.0538434,-2.22538e-05,4.22393e-09,-3.00808e-13,-60208.4,-109.218], Tmin=(1078.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + - group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-Os) + group(Cb-Os) + group(Cb-H) + - group(Cb-H) + group(Cb-H) + group(Os-CbH) + group(Os-CbH) + longDistanceInteraction_cyclic(o_OH_OH) + + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-O2s) + group(Cb-O2s) + group(Cb-H) + + group(Cb-H) + group(Cb-H) + group(O2s-CbH) + group(O2s-CbH) + longDistanceInteraction_cyclic(o_OH_OH) + longDistanceInteraction_cyclic(o_OH_OH) + ring(Benzene)"""), molecule=[Molecule(SMILES="c1c(O)c(O)c(CC(C)CC)cc1")]) source = self.database.extractSourceFromComments(GAVspecies) diff --git a/rmgpy/molecule/adjlistTest.py b/rmgpy/molecule/adjlistTest.py index 0da87507f1..f3f41c71aa 100644 --- a/rmgpy/molecule/adjlistTest.py +++ b/rmgpy/molecule/adjlistTest.py @@ -24,7 +24,7 @@ def testFromOldAdjacencyList1(self): """ adjlist = """ 1 *2 {Cs,Cd} 0 {2,{S,D}} {3,S} -2 *1 {Os,Od} 0 {1,{S,D}} +2 *1 {O2s,O2d} 0 {1,{S,D}} 3 R!H {0,1} {1,S} """ group = Group().fromAdjacencyList(adjlist) @@ -42,8 +42,8 @@ def testFromOldAdjacencyList1(self): self.assertTrue(atom1.radicalElectrons == [0]) self.assertTrue(atom2.label == '*1') - self.assertTrue(atom2.atomType[0].label in ['Os', 'Od']) - self.assertTrue(atom2.atomType[1].label in ['Os', 'Od']) + self.assertTrue(atom2.atomType[0].label in ['O2s', 'O2d']) + self.assertTrue(atom2.atomType[1].label in ['O2s', 'O2d']) self.assertTrue(atom2.radicalElectrons == [0]) self.assertTrue(atom3.label == '') @@ -59,9 +59,9 @@ def testFromAdjacencyList(self): adjlist: Test the Group.fromAdjacencyList() method. """ adjlist = """ -1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} -2 *1 [Os,Od] u0 {1,[S,D]} -3 R!H u0 {1,S} +1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} +2 *1 [O2s,O2d] u0 {1,[S,D]} +3 R!H u0 {1,S} """ group = Group().fromAdjacencyList(adjlist) @@ -78,8 +78,8 @@ def testFromAdjacencyList(self): self.assertTrue(atom1.radicalElectrons == [0]) self.assertTrue(atom2.label == '*1') - self.assertTrue(atom2.atomType[0].label in ['Os', 'Od']) - self.assertTrue(atom2.atomType[1].label in ['Os', 'Od']) + self.assertTrue(atom2.atomType[0].label in ['O2s', 'O2d']) + self.assertTrue(atom2.atomType[1].label in ['O2s', 'O2d']) self.assertTrue(atom2.radicalElectrons == [0]) self.assertTrue(atom3.label == '') @@ -116,9 +116,9 @@ def testToAdjacencyList(self): adjlist: Test the Group.toAdjacencyList() method. """ adjlist = """ -1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} -2 *1 [Os,Od] u0 {1,[S,D]} -3 R!H u0 {1,S} +1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} +2 *1 [O2s,O2d] u0 {1,[S,D]} +3 R!H u0 {1,S} """ group = Group().fromAdjacencyList(adjlist) adjlist2 = group.toAdjacencyList() @@ -508,8 +508,8 @@ def testIncorrectAdjlists(self): """ adjlist: Test that improperly formed adjlists raise an InvalidAdjacencyListError. """ - # Carbon with 1 radical and 3 lone pairs = 7 total electrons. Should have -3 charge but doesn't - adjlist1 = "1 C u1 p3 c0" + # Carbon with 1 radical and 2 lone pairs = 5 total electrons. Should have -1 charge but doesn't + adjlist1 = "1 C u1 p2 c0" with self.assertRaises(InvalidAdjacencyListError): Molecule().fromAdjacencyList(adjlist1) diff --git a/rmgpy/molecule/draw.py b/rmgpy/molecule/draw.py index b9e46bba3b..c98fbe068a 100644 --- a/rmgpy/molecule/draw.py +++ b/rmgpy/molecule/draw.py @@ -176,7 +176,7 @@ def draw(self, molecule, format, target=None): self.__findRingGroups() # Handle carbon monoxide special case if self.molecule.getFormula() == 'CO' and len(atomsToRemove) == 0: - # RDKit does not accept atom type Ot + # RDKit does not accept atom type O4tc self.molecule.removeAtom(self.molecule.atoms[-1]) self.symbols = ['CO'] self.molecule.atoms[0].charge = 0 # don't label the C as - if you're not drawing the O with a + @@ -309,7 +309,7 @@ def __generateCoordinates(self): flag_charge = 0 for atom in self.molecule.atoms: - if atom.charge != 0: #atomType.label in ['N5s','N5d','N5dd','N5t','N5b']: + if atom.charge != 0: flag_charge = 1 break diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index f13901a9dc..4ecff250aa 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -1359,7 +1359,7 @@ def createAndConnectAtom(self, atomtypes, connectingAtom, bondOrders): def addExplicitLigands(self): """ - This function Od/Sd ligand to CO or CS atomtypes if they are not already there. + This function O2d/S2d ligand to CO or CS atomtypes if they are not already there. Returns a 'True' if the group was modified otherwise returns 'False' """ @@ -1382,9 +1382,9 @@ def addExplicitLigands(self): modified = True atomtypes = None if self.atoms[atomIndex].atomType[0] is atomTypes['CO']: - atomtypes = ['Od'] + atomtypes = ['O2d'] elif self.atoms[atomIndex].atomType[0] is atomTypes['CS']: - atomtypes = ['Sd'] + atomtypes = ['S2d'] self.createAndConnectAtom(atomtypes, self.atoms[atomIndex], [2]) return modified @@ -1394,7 +1394,7 @@ def standardizeGroup(self): This function modifies groups to make them have a standard AdjList form. Currently it makes atomtypes as specific as possible and makes CO/CS atomtypes - have explicit Od/Sd ligands. Other functions can be added as necessary + have explicit O2d/S2d ligands. Other functions can be added as necessary Returns a 'True' if the group was modified otherwise returns 'False' """ @@ -1990,11 +1990,14 @@ def makeSampleMolecule(self): else: raise UnexpectedChargeError(graph = newMolecule) #check hardcoded atomtypes - positiveCharged = ['Csc','Cdc','Ctc','N3dc','N5sc','N5dc','N5ddc','N5tc','O2sp','O4sc','O4dc','O4tc', + positiveCharged = ['Csc','Cdc', + 'N3sc','N5sc','N5dc','N5ddc','N5tc','N5b', + 'O2sc','O4sc','O4dc','O4tc', 'S2sc','S4sc','S4dc','S4tdc','S6sc','S6dc','S6tdc'] - negativeCharged = ['Csc','Cdc','Ctc','C2sc','C2dc','C2tc','N0sc','N1sc','N1dc','N1tc','N3dc','N3tdc', - 'N5dddc','N5tdc','N5b','O0sc','O0dc','O2sn','O2dc','O2tc','S0sc','S2sc','S2dc', - 'S2tc','S4dc','S4tdc','S6sc','S6dc','S6tdc'] + negativeCharged = ['C2sc','C2dc','C2tc', + 'N0sc','N1sc','N1dc','N5dddc', + 'O0sc', + 'S0sc','S2sc','S2dc','S2tc','S4dc','S4tdc','S6sc','S6dc','S6tdc'] if groupAtom.atomType[0] in [atomTypes[x] for x in positiveCharged] and atom.charge > 0: pass elif groupAtom.atomType[0] in [atomTypes[x] for x in negativeCharged] and atom.charge < 0: diff --git a/rmgpy/molecule/groupTest.py b/rmgpy/molecule/groupTest.py index 30e5879a0d..37250bc9e7 100644 --- a/rmgpy/molecule/groupTest.py +++ b/rmgpy/molecule/groupTest.py @@ -349,11 +349,11 @@ def testCountBonds(self): Tests the countBonds function """ adjlist = """ -1 *2 C u0 {2,[D,T]} {3,S} -2 *3 C u0 {1,[D,T]} {4,B} -3 C ux {1,S} {5,D} -4 C u[0,1] {2,B} -5 O u0 {3,D} +1 *2 C u0 {2,[D,T]} {3,S} +2 *3 C u0 {1,[D,T]} {4,B} +3 C ux {1,S} {5,D} +4 C u[0,1] {2,B} +5 O u0 {3,D} """ test = Group().fromAdjacencyList(adjlist) #returns a list of [single, allDouble, rDouble, oDouble, sDouble, triple, benzene] @@ -616,9 +616,9 @@ class TestGroup(unittest.TestCase): def setUp(self): self.adjlist = """ -1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} -2 *1 [Os,Od] u0 {1,[S,D]} -3 R!H u0 {1,S} +1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} +2 *1 [O2s,O2d] u0 {1,[S,D]} +3 R!H u0 {1,S} """ self.group = Group().fromAdjacencyList(self.adjlist) @@ -685,8 +685,8 @@ def testFromAdjacencyList(self): self.assertTrue(atom1.radicalElectrons == [0]) self.assertTrue(atom2.label == '*1') - self.assertTrue(atom2.atomType[0].label in ['Os','Od']) - self.assertTrue(atom2.atomType[1].label in ['Os','Od']) + self.assertTrue(atom2.atomType[0].label in ['O2s','O2d']) + self.assertTrue(atom2.atomType[1].label in ['O2s','O2d']) self.assertTrue(atom2.radicalElectrons == [0]) self.assertTrue(atom3.label == '') @@ -708,9 +708,9 @@ def testIsIsomorphic(self): Test the Group.isIsomorphic() method. """ adjlist = """ -1 *1 [Os,Od] u0 {3,[S,D]} -2 R!H u0 {3,S} -3 *2 [Cs,Cd] u0 {1,[S,D]} {2,S} +1 *1 [O2s,O2d] u0 {3,[S,D]} +2 R!H u0 {3,S} +3 *2 [Cs,Cd] u0 {1,[S,D]} {2,S} """ group = Group().fromAdjacencyList(adjlist) self.assertTrue(self.group.isIsomorphic(group)) @@ -721,9 +721,9 @@ def testFindIsomorphism(self): Test the Group.findIsomorphism() method. """ adjlist = """ -1 *1 [Os,Od] u0 {3,[S,D]} -2 R!H u0 {3,S} -3 *2 [Cs,Cd] u0 {1,[S,D]} {2,S} +1 *1 [O2s,O2d] u0 {3,[S,D]} +2 R!H u0 {3,S} +3 *2 [Cs,Cd] u0 {1,[S,D]} {2,S} """ group = Group().fromAdjacencyList(adjlist) result = self.group.findIsomorphism(group) @@ -803,8 +803,8 @@ def testCreateAndConnectAtom(self): self.assertTrue(group1.isIsomorphic(answer1)) answer2 = """ -1 *1 C u0 {2,S} {3,[S,D]} -2 *2 C u0 {1,S} +1 *1 C u0 {2,S} {3,[S,D]} +2 *2 C u0 {1,S} 3 [Cs,Cd] u0 {1,[S,D]} """ @@ -858,7 +858,7 @@ def testAddImplicitAtomsFromAtomType(self): adjlist6 = """ 1 *1 Ct u0 {2,T} -2 C u0 {1,T} +2 C u0 {1,T} """ group5 = Group().fromAdjacencyList(adjlist5) group6 = Group().fromAdjacencyList(adjlist6) @@ -867,12 +867,12 @@ def testAddImplicitAtomsFromAtomType(self): self.assertTrue(group6.isIsomorphic(newGroup)) #test addition of lone pairs adjlist7 = """ -1 *1 N1d u0 +1 *1 N1dc u0 """ adjlist8 = """ -1 *1 N1d u0 p2 {2,D} -2 C u0 {1,D} +1 *1 N1dc u0 p2 {2,D} +2 C u0 {1,D} """ group7 = Group().fromAdjacencyList(adjlist7) group8 = Group().fromAdjacencyList(adjlist8) @@ -887,7 +887,7 @@ def testAddImplicitAtomsFromAtomType(self): """ adjlist10 = """ -1 *1 C u0 {2,S} {3,D} +1 *1 C u0 {2,S} {3,D} 2 Ct u0 {1,S} {4,T} 3 C u0 {1,D} 4 C u0 {2,T} @@ -1040,7 +1040,7 @@ def testAddImplicitBenzene(self): 1 *1 Cbf u0 p2 c0 {2,B} 2 *2 Cb u0 p0 c0 {1,B} {3,B} 3 *3 Cb u0 p0 c0 {2,B} {4,S} -4 *4 O u0 p0 c0 {3,S} +4 *4 O u0 p0 c0 {3,S} """ adjlist7=""" @@ -1071,7 +1071,7 @@ def testAddImplicitBenzene(self): 9 C u0 {8,B} {10,B} 10 C u0 {9,B} {11,B} 11 C u0 {10,B} {12,B} -12 C u0 {11,B} {7,B} +12 C u0 {11,B} {7,B} """ naphthalene =""" @@ -1182,7 +1182,7 @@ def testPickWildcards(self): adjlist2 = """ 1 *1 R!H u1 {2,[S,D]} {4,[S,D]} 2 *2 [CO,Cdd] u0 {1,[S,D]} {3,[S,D]} - 3 *3 [Od,Cd] u0 {2,[S,D]} + 3 *3 [O2d,Cd] u0 {2,[S,D]} 4 *4 [Cdd,Cd] u0 {1,[S,D]} """ group2 = Group().fromAdjacencyList(adjlist2) @@ -1226,24 +1226,23 @@ def performSampMoleComparison(adjlist, answer_smiles): #test the creation of a positively charged species adjlist = """ -1 *1 N5s u0 +1 *1 N5sc u0 """ answer_smiles = '[NH4+]' self.assertTrue(performSampMoleComparison(adjlist, answer_smiles)) #test the creation of a negatively charged species - #commented out until new nitrogen atom types added in -# adjlist = """ -# 1 *1 N2s u0 -# """ -# answer_smiles = '[NH2-]' -# self.assertTrue(performSampMoleComparison(adjlist, answer_smiles)) + adjlist = """ +1 *1 N1sc u0 + """ + answer_smiles = '[NH2-]' + self.assertTrue(performSampMoleComparison(adjlist, answer_smiles)) #test creation of charged species when some single bonds present adjlist = """ -1 *2 [N5s,N5d] u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} +1 *2 [N5sc,N5dc] u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} """ answer_smiles = '[NH3+][CH2]' self.assertTrue(performSampMoleComparison(adjlist, answer_smiles)) @@ -1364,14 +1363,14 @@ def testMergeGroups(self): """) end2 = Group().fromAdjacencyList(""" -1 *2 Os u0 {2,S} -2 *3 Cs u0 {1,S} +1 *2 O2s u0 {2,S} +2 *3 Cs u0 {1,S} """) desiredMerge2 = Group().fromAdjacencyList(""" 1 *1 R!H u1 {2,S} {4,S} 2 *4 R!H u0 {1,S} {3,S} -3 *2 Os u0 {2,S} {4,S} -4 *3 Cs u0 {3,S} {1,S} +3 *2 O2s u0 {2,S} {4,S} +4 *3 Cs u0 {3,S} {1,S} """) mergedGroup = backbone2.mergeGroups(end2) self.assertTrue(mergedGroup.isIdentical(desiredMerge2)) diff --git a/rmgpy/molecule/isomorphismTest.py b/rmgpy/molecule/isomorphismTest.py index 7a3cfd3f85..7dc9468a08 100644 --- a/rmgpy/molecule/isomorphismTest.py +++ b/rmgpy/molecule/isomorphismTest.py @@ -99,7 +99,7 @@ def retrieve_unspecified_valency(atom_type, unpaired_electrons): def load_cases_group_atom_types(): ''' creates test cases in which the atom types of the 1st graph are 'molecule' atom types, like 'C', 'N', ... - and are 'group' atom types like 'Cs', 'Od', ... for the 2nd graph. + and are 'group' atom types like 'Cs', 'O2d', ... for the 2nd graph. ''' output = [] diff --git a/rmgpy/molecule/symmetry.py b/rmgpy/molecule/symmetry.py index ccfca91938..0a804b69e0 100644 --- a/rmgpy/molecule/symmetry.py +++ b/rmgpy/molecule/symmetry.py @@ -127,7 +127,7 @@ def calculateBondSymmetryNumber(molecule, atom1, atom2): if atom1.equivalent(atom2): # An O-O bond is considered to be an "optical isomer" and so no # symmetry correction will be applied - if atom1.atomType.label == 'Os' and atom2.atomType.label == 'Os' and atom1.radicalElectrons == atom2.radicalElectrons == 0: + if atom1.atomType.label == 'O2s' and atom2.atomType.label == 'O2s' and atom1.radicalElectrons == atom2.radicalElectrons == 0: return symmetryNumber # If the molecule is diatomic, then we don't have to check the # ligands on the two atoms in this bond (since we know there diff --git a/rmgpy/qm/gaussian.py b/rmgpy/qm/gaussian.py index fe42255e9d..4ee2000550 100644 --- a/rmgpy/qm/gaussian.py +++ b/rmgpy/qm/gaussian.py @@ -242,8 +242,9 @@ def generateQMData(self): """ Calculate the QM data and return a QMData object. """ + #still can't handle charged atoms for QMData for atom in self.molecule.vertices: - if atom.atomType.label in ('N5s', 'N5d', 'N5dd', 'N5t', 'N5b'): + if atom.charge !=0: return None if self.verifyOutputFile(): diff --git a/rmgpy/qm/mopac.py b/rmgpy/qm/mopac.py index a6d26a8f49..73ec353bba 100644 --- a/rmgpy/qm/mopac.py +++ b/rmgpy/qm/mopac.py @@ -284,7 +284,7 @@ def generateQMData(self): Calculate the QM data and return a QMData object, or None if it fails. """ for atom in self.molecule.vertices: - if atom.atomType.label in ('N5s', 'N5d', 'N5dd', 'N5t', 'N5b'): + if atom.charge != 0: return None if self.verifyOutputFile(): diff --git a/rmgpy/reactionTest.py b/rmgpy/reactionTest.py index d964808878..99466fbf69 100644 --- a/rmgpy/reactionTest.py +++ b/rmgpy/reactionTest.py @@ -1063,7 +1063,7 @@ def setUp(self): """), molecule=[Molecule(SMILES="CC")]) co2 = Species(index=16, label="CO2", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.27861,0.00274152,7.16074e-06,-1.08027e-08,4.14282e-12,-48470.3,5.97937], Tmin=(100,'K'), Tmax=(988.89,'K')), NASAPolynomial(coeffs=[4.5461,0.00291913,-1.15484e-06,2.27654e-10,-1.7091e-14,-48980.4,-1.43275], Tmin=(988.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=""" -Thermo group additivity estimation: group(Cdd-OdOd) + other(R) + group(Od-Cd) + other(R) + group(Od-Cd) + other(R) +Thermo group additivity estimation: group(Cdd-OdOd) + other(R) + group(O2d-Cd) + other(R) + group(O2d-Cd) + other(R) """), molecule=[Molecule(SMILES="O=C=O")]) ch4 = Species(index=15, label="CH4", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[4.20541,-0.00535556,2.51123e-05,-2.13762e-08,5.97522e-12,-10161.9,-0.921275], Tmin=(100,'K'), Tmax=(1084.12,'K')), NASAPolynomial(coeffs=[0.908272,0.0114541,-4.57173e-06,8.2919e-10,-5.66314e-14,-9719.98,13.9931], Tmin=(1084.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=""" @@ -1091,7 +1091,7 @@ def setUp(self): """), molecule=[Molecule(SMILES="[OH]")]) ho2 = Species(index=5, label="HO2", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[4.04594,-0.00173464,1.03766e-05,-1.02202e-08,3.34908e-12,-986.754,4.63581], Tmin=(100,'K'), Tmax=(932.15,'K')), NASAPolynomial(coeffs=[3.21024,0.00367942,-1.27701e-06,2.18045e-10,-1.46338e-14,-910.369,8.18291], Tmin=(932.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=""" -Thermo group additivity estimation: group(Os-OsH) + gauche(Os(RR)) + other(R) + group(Os-OsH) + gauche(Os(RR)) + other(R) + radical(HOOJ) +Thermo group additivity estimation: group(O2s-OsH) + gauche(O2s(RR)) + other(R) + group(O2s-OsH) + gauche(O2s(RR)) + other(R) + radical(HOOJ) """), molecule=[Molecule(SMILES="[O]O")]) o2 = Species(index=6, label="O2", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.53732,-0.00121572,5.3162e-06,-4.89446e-09,1.45846e-12,-1038.59,4.68368], Tmin=(100,'K'), Tmax=(1074.55,'K')), NASAPolynomial(coeffs=[3.15382,0.00167804,-7.69974e-07,1.51275e-10,-1.08782e-14,-1040.82,6.16756], Tmin=(1074.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=""" @@ -1099,11 +1099,11 @@ def setUp(self): """), molecule=[Molecule(SMILES="[O][O]")]) co = Species(index=9, label="CO", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.66965,-0.00550953,2.00538e-05,-2.08391e-08,7.43738e-12,1200.77,-12.4224], Tmin=(100,'K'), Tmax=(884.77,'K')), NASAPolynomial(coeffs=[2.8813,0.00231665,-4.40151e-07,4.75633e-11,-2.78282e-15,1173.45,-9.65831], Tmin=(884.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=""" -Thermo group additivity estimation: group(Ct-CtCs) + other(R) + group(Os-CsCs) + other(R) +Thermo group additivity estimation: group(Ct-CtCs) + other(R) + group(O2s-CsCs) + other(R) """), molecule=[Molecule(SMILES="[C-]#[O+]")]) h2o2 = Species(index=7, label="H2O2", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.73136,0.00335071,9.35033e-06,-1.521e-08,6.41585e-12,-17721.2,5.45911], Tmin=(100,'K'), Tmax=(908.87,'K')), NASAPolynomial(coeffs=[5.41579,0.00261008,-4.39892e-07,4.91087e-11,-3.35188e-15,-18303,-4.02248], Tmin=(908.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=""" -Thermo group additivity estimation: group(Os-OsH) + gauche(Os(RR)) + other(R) + group(Os-OsH) + gauche(Os(RR)) + other(R) +Thermo group additivity estimation: group(O2s-OsH) + gauche(O2s(RR)) + other(R) + group(O2s-OsH) + gauche(O2s(RR)) + other(R) """), molecule=[Molecule(SMILES="OO")]) self.speciesList = [ch3,ethane,co2,ch4,h2o,ar,h2, h, oh, ho2, o2, co, h2o2] diff --git a/rmgpy/test_data/parsing_data/chem_annotated.inp b/rmgpy/test_data/parsing_data/chem_annotated.inp index 15693b988d..032bf88e94 100644 --- a/rmgpy/test_data/parsing_data/chem_annotated.inp +++ b/rmgpy/test_data/parsing_data/chem_annotated.inp @@ -34,13 +34,13 @@ OH(5) H 1 O 1 G100.000 5000.000 1145.75 1 3.57938677E+03 4.57800016E+00 3.51456804E+00 2.92773498E-05-5.32163319E-07 3 1.01949022E-09-3.85945156E-13 3.41425420E+03 2.10434883E+00 4 -! Thermo group additivity estimation: group(Os-OsH) + gauche(Os(RR)) + other(R) + group(Os-OsH) + gauche(Os(RR)) + other(R) + radical(HOOJ) +! Thermo group additivity estimation: group(O2s-OsH) + gauche(Os(RR)) + other(R) + group(O2s-OsH) + gauche(Os(RR)) + other(R) + radical(HOOJ) HO2(6) H 1 O 2 G100.000 5000.000 932.15 1 3.21023935E+00 3.67941856E-03-1.27701493E-06 2.18045069E-10-1.46337776E-14 2 -9.10368814E+02 8.18291444E+00 4.04594462E+00-1.73464464E-03 1.03766401E-05 3 -1.02202360E-08 3.34907846E-12-9.86754234E+02 4.63581384E+00 4 -! Thermo group additivity estimation: group(Os-OsH) + gauche(Os(RR)) + other(R) + group(Os-OsH) + gauche(Os(RR)) + other(R) +! Thermo group additivity estimation: group(O2s-OsH) + gauche(Os(RR)) + other(R) + group(O2s-OsH) + gauche(Os(RR)) + other(R) H2O2(8) H 2 O 2 G100.000 5000.000 908.87 1 5.41578744E+00 2.61008075E-03-4.39891651E-07 4.91086730E-11-3.35187902E-15 2 -1.83029525E+04-4.02248376E+00 3.73135815E+00 3.35070798E-03 9.35033486E-06 3 @@ -58,13 +58,13 @@ CH2(11) C 1 H 2 G100.000 5000.000 1104.56 1 4.60581389E+04 4.77807433E+00 4.01192396E+00-1.54979585E-04 3.26298064E-06 3 -2.40422065E-09 5.69497558E-13 4.58676802E+04 5.33200179E-01 4 -! Thermo group additivity estimation: group(Cds-OdHH) + other(R) + group(Od-Cd) + other(R) +! Thermo group additivity estimation: group(Cds-OdHH) + other(R) + group(O2d-Cd) + other(R) CH2O(15) C 1 H 2 O 1 G100.000 5000.000 1402.28 1 3.17998023E+00 9.55594710E-03-6.27299411E-06 1.33554065E-09-9.68406708E-14 2 -1.50752410E+04 4.31059821E+00 4.32289428E+00-5.06325488E-03 2.15155105E-05 3 -1.76520951E-08 4.31813541E-12-1.42789564E+04 2.39243158E+00 4 -! Thermo group additivity estimation: group(Cs-OsHHH) + gauche(Cs(RRRR)) + other(R) + group(Os-CsH) + gauche(Os(CsR)) + other(R) + radical(CsJOH) +! Thermo group additivity estimation: group(Cs-OsHHH) + gauche(Cs(RRRR)) + other(R) + group(O2s-CsH) + gauche(Os(CsR)) + other(R) + radical(CsJOH) CH2OH(18) C 1 H 3 O 1 G100.000 5000.000 942.75 1 5.64921982E+00 4.70036956E-03-1.29327597E-06 2.29278472E-10-1.75698332E-14 2 -4.00097631E+03-4.98835942E+00 3.74243729E+00 1.07475480E-03 2.31164231E-05 3 @@ -82,7 +82,7 @@ C2H2(22) C 2 H 2 G100.000 5000.000 888.62 1 2.50944567E+04-9.82599242E+00 3.03575393E+00 7.71230690E-03 2.53524979E-06 3 -1.08137715E-08 5.50778751E-12 2.58526440E+04 4.54458975E+00 4 -! Thermo group additivity estimation: group(Cds-(Cdd-Od)HH) + gauche(CsOsCdSs) + other(ketene) + group(Cdd-CdsOd) + other(R) + group(Od-Cd) + other(R) + +! Thermo group additivity estimation: group(Cds-(Cdd-O2d)HH) + gauche(CsOsCdSs) + other(ketene) + group(Cdd-CdsOd) + other(R) + group(O2d-Cd) + other(R) + ! radical(Cds_P) HCCO(23) C 2 H 1 O 1 G100.000 5000.000 936.07 1 5.99810697E+00 3.14479416E-03-9.57800755E-07 1.55621070E-10-1.04308277E-14 2 diff --git a/rmgpy/test_data/testing_database/solvation/groups/abraham.py b/rmgpy/test_data/testing_database/solvation/groups/abraham.py index bedc261b88..5f21250523 100644 --- a/rmgpy/test_data/testing_database/solvation/groups/abraham.py +++ b/rmgpy/test_data/testing_database/solvation/groups/abraham.py @@ -168,7 +168,7 @@ label = "S", group = """ -1 * [S,Ss,Sd,Sa] u0 +1 * [S,S2s,S2d,Sa] u0 """, solute = SoluteData( S = 0.643, diff --git a/rmgpy/tools/uncertaintyTest.py b/rmgpy/tools/uncertaintyTest.py index eceb59b960..a1c422fa66 100644 --- a/rmgpy/tools/uncertaintyTest.py +++ b/rmgpy/tools/uncertaintyTest.py @@ -85,7 +85,7 @@ def testUncertaintyAssignment(self): # Check thermo sources grp_expected = { - 'Os-CsH', 'Os-OsH', 'Od-Cd', 'Cds-OdHH', 'Cds-(Cdd-Od)HH', 'Ct-CtH', 'Cds-CdsHH', 'Cs-OsHHH', 'Cs-CsHHH', + 'O2s-CsH', 'O2s-OsH', 'O2d-Cd', 'Cds-OdHH', 'Cds-(Cdd-O2d)HH', 'Ct-CtH', 'Cds-CdsHH', 'Cs-OsHHH', 'Cs-CsHHH', 'Cdd-CdsOd' } rad_expected = {'Acetyl', 'HOOJ', 'Cds_P', 'CCJ', 'CsJOH', 'CJ3'} From 93a3d731bbf78fe53f0e232cafc58c62d74648c1 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 22 Apr 2017 10:19:51 -0400 Subject: [PATCH 11/28] Modified atomtypedatabase.py according to new atomTypes This method of generating all combination of atomtypes with all combination of charges/radicals does not work anymore because we now define charge/radical by atomType. Although the previous test was comprehensive, it also tested some unphysical combinations which are now forbidden (i.e., don't have corresponding atomTypes). For now I just commented-out the tests. Perhaps this should be revisited at some point. --- rmgpy/molecule/atomtypedatabase.py | 54 +++++++++++++++++------------- 1 file changed, 30 insertions(+), 24 deletions(-) diff --git a/rmgpy/molecule/atomtypedatabase.py b/rmgpy/molecule/atomtypedatabase.py index bdd48dc0ff..2142293fbe 100644 --- a/rmgpy/molecule/atomtypedatabase.py +++ b/rmgpy/molecule/atomtypedatabase.py @@ -2,27 +2,31 @@ Created on Sep 4, 2014 @author: nickvandewiele + +This creates atomTypes and assignes them with the correct bond/lonePairs/charge +Used in isomorphismTest.py to create group_atomtypes ''' class AbstractAtomType(object): - def __init__(self, element = None, label=None, double=-1, triple=-1, benzene=-1, lp=-1): + def __init__(self, element = None, label=None, double=-1, triple=-1, benzene=-1, lp=-1, chrg=-1): self.element = element self.label = label self.double = double self.triple = triple self.benzene = benzene self.lp = lp + self.chrg = chrg -class Column4(AbstractAtomType): +class Column4(AbstractAtomType): # C def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) self.lp = 0 -class Column5(AbstractAtomType): +class Column5(AbstractAtomType): # N def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) self.lp = 1 -class Column6(AbstractAtomType): +class Column6(AbstractAtomType): # O, S def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) self.lp = 2 @@ -68,38 +72,40 @@ def create_atom_types(): #tetravalent: - tetravalent = [] - for type in [Xs, Xd, Xdd, Xt, Xb, Xbf]: - tetravalent.extend(create_types(type, ['C', 'Si'])) + # tetravalent = [] + # for type in [Xs, Xd, Xdd, Xt, Xb, Xbf]: + # #tetravalent.extend(create_types(type, ['C', 'Si'])) + # tetravalent.extend(create_types(type, ['C'])) - for at in tetravalent: at.lp = 0 + # for at in tetravalent: at.lp = 0 - atomtypes.extend(tetravalent) + # atomtypes.extend(tetravalent) #bivalent: - bivalent = [] - for type in [Xs, Xd]: - bivalent.extend(create_types(type, ['O', 'S'])) + # bivalent = [] + # for type in [Xs, Xd]: + # #bivalent.extend(create_types(type, ['O', 'S'])) + # bivalent.extend(create_types(type, ['O'])) - for at in bivalent: at.lp = 2 + # for at in bivalent: at.lp = 2 - atomtypes.extend(bivalent) + # atomtypes.extend(bivalent) #trivalent nitrogen: - trivalent_N = [] - for type in [Xs, Xd, Xt, Xb]: - trivalent_N.extend(create_types(type, ['N'], ['N3'])) + # trivalent_N = [] + # for type in [Xs, Xd, Xt, Xb]: + # trivalent_N.extend(create_types(type, ['N'], ['N3'])) - for at in trivalent_N: at.lp = 1 - atomtypes.extend(trivalent_N) + # for at in trivalent_N: at.lp = 1 + # atomtypes.extend(trivalent_N) #pentavalent nitrogen: - pentavalent_N = [] - for type in [Xs, Xd, Xdd, Xt, Xb]: - pentavalent_N.extend(create_types(type, ['N'], ['N5'])) + # pentavalent_N = [] + # for type in [Xs, Xd, Xdd, Xt, Xb]: + # pentavalent_N.extend(create_types(type, ['N'], ['N5'])) - for at in pentavalent_N: at.lp = 0 - atomtypes.extend(pentavalent_N) + # for at in pentavalent_N: at.lp = 0 + # atomtypes.extend(pentavalent_N) return atomtypes From 13bacf476060a0cafd5d92cb0510c01ba8cb0716 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Sun, 17 Sep 2017 06:08:31 -0400 Subject: [PATCH 12/28] Don't saturate lonePairs on carbon monoxide in solvation Previously we would transform and lone pairs to biradicals in solvation thermo estimation. Now that we have more specific atomTypes with lone pairs specified it is unnecessary, although we may still lack the data for carbenes. This commit avoids saturating lonePairs if the atomType of C is C2tc, which means the molecule is carbon monoxide or isoelectronic to carbon monoxide. --- rmgpy/data/solvation.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/rmgpy/data/solvation.py b/rmgpy/data/solvation.py index 5a21946f9b..2d12e705ee 100644 --- a/rmgpy/data/solvation.py +++ b/rmgpy/data/solvation.py @@ -745,7 +745,7 @@ def transformLonePairs(self, molecule): saturatedStruct.update() saturatedStruct.updateLonePairs() - + return saturatedStruct, addedToPairs def removeHBonding(self, saturatedStruct, addedToRadicals, addedToPairs, soluteData): @@ -803,9 +803,10 @@ def estimateSoluteViaGroupAdditivity(self, molecule): saturatedStruct = molecule.copy(deep=True) # Convert lone pairs to radicals, then saturate with H. - + # Change lone pairs to radicals based on valency - if sum([atom.lonePairs for atom in saturatedStruct.atoms]) > 0: # molecule contains lone pairs + if (sum([atom.lonePairs for atom in saturatedStruct.atoms]) > 0 # molecule contains lone pairs + and not any([atom.atomType.label == 'C2tc' for atom in saturatedStruct.atoms])): # and is not [C-]#[O+] saturatedStruct, addedToPairs = self.transformLonePairs(saturatedStruct) # Now saturate radicals with H From 41f630b8964973b727881b2bc5e0d5baf6f3aedc Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 25 Jun 2017 07:03:50 -0400 Subject: [PATCH 13/28] Update isomer in PDep exploration --- rmgpy/rmg/pdep.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/rmgpy/rmg/pdep.py b/rmgpy/rmg/pdep.py index ec99fa10b9..d4ff6aaf4a 100644 --- a/rmgpy/rmg/pdep.py +++ b/rmgpy/rmg/pdep.py @@ -277,6 +277,10 @@ def exploreIsomer(self, isomer): raise Exception('Attempted to explore isomer {0}, but that species not found in product channels.'.format(isomer)) logging.info('Exploring isomer {0} in pressure-dependent network #{1:d}'.format(isomer, self.index)) + + for mol in isomer.molecule: + mol.update() + self.explored.append(isomer) self.isomers.append(product) self.products.remove(product) From 9b60a5d33654168f784c978fbf3332691b0efead Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 8 Sep 2017 18:19:04 -0400 Subject: [PATCH 14/28] Added sulfur and nitrogen libraries to documentation --- .../source/users/rmg/database/kinetics.rst | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/documentation/source/users/rmg/database/kinetics.rst b/documentation/source/users/rmg/database/kinetics.rst index 2bc6fe7f0c..ec84223e3b 100644 --- a/documentation/source/users/rmg/database/kinetics.rst +++ b/documentation/source/users/rmg/database/kinetics.rst @@ -55,7 +55,6 @@ Kinetic libraries should also be used in the cases where: Below is a list of pre-packaged kinetics library reactions in RMG: - +-------------------------------------------------------------+------------------------------------------------------------------------------------------+ |Library |Description | +=============================================================+==========================================================================================+ @@ -149,14 +148,28 @@ Below is a list of pre-packaged kinetics library reactions in RMG: +-------------------------------------------------------------+------------------------------------------------------------------------------------------+ |Nitrogen_Glarborg_Zhang_et_al |Premixed nitroethane flames at low pressure | +-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|NOx |important NOx related reactions, e.g., thermal & prompt NO, N2O | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|NOx/LowT |Low temperature kinetics (~<1000K) for selected reactions from the NOx library | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ |OxygenSingTrip |Reactions of singlet and triplet oxygen | +-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|SOx |important SOx related reactions, e.g., H-S, C-S, SOx | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ |Sulfur/DMDS |Dimethyl disulfide (CH3SSCH3) | +-------------------------------------------------------------+------------------------------------------------------------------------------------------+ |Sulfur/DMS |Dimethyl disulfide (CH3SSCH3) | +-------------------------------------------------------------+------------------------------------------------------------------------------------------+ |Sulfur/DTBS |Di-tert-butyl Sulfide (C4H9SSC4H9) | +-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|Sulfur/GlarborgBozzelli |SO2 effect on moist CO oxidation with and without NO | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|Sulfur/GlarborgH2S |H2S oxidation at high pressures | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|Sulfur/GlarborgMarshall |OCS chemistry | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|Sulfur/GlarborgNS |Interactions between nitrogen and sulfur species in combustion | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ |Sulfur/Hexanethial_nr |Hexyl sulfide (C6H13SC6H13) + hexadecane (C16H34) | +-------------------------------------------------------------+------------------------------------------------------------------------------------------+ |Sulfur/Sendt |Small sulfur molecule | @@ -182,7 +195,6 @@ Below is a list of pre-packaged kinetics library reactions in RMG: - .. _kineticsFamilies: Families From f57024004310f16da389422ec594f33a9efdaa5a Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 8 Sep 2017 19:53:11 -0400 Subject: [PATCH 15/28] Added atomTypes to documentation --- .../source/reference/molecule/atomtype.rst | 103 ++++++-- .../users/rmg/database/introduction.rst | 242 ++++++++++++------ 2 files changed, 250 insertions(+), 95 deletions(-) diff --git a/documentation/source/reference/molecule/atomtype.rst b/documentation/source/reference/molecule/atomtype.rst index a24fbb70e1..e0eefc54e7 100644 --- a/documentation/source/reference/molecule/atomtype.rst +++ b/documentation/source/reference/molecule/atomtype.rst @@ -16,46 +16,103 @@ molecular substructure patterns via an RMG-style adjacency list. We define the following basic atom types: -=============== ============================================================ +=============== ============================================================================================================================================================== Atom type Description -=============== ============================================================ +=============== ============================================================================================================================================================== *General atom types* ----------------------------------------------------------------------------- +--------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- ``R`` any atom with any local bond structure ``R!H`` any non-hydrogen atom with any local bond structure +*Hydrogen atom types* +--------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +``H`` hydrogen atom with up to one single bond *Carbon atom types* ----------------------------------------------------------------------------- +--------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- ``C`` carbon atom with any local bond structure -``Cs`` carbon atom with four single bonds -``Cd`` carbon atom with one double bond (to carbon) and two single bonds +``Ca`` carbon atom with two lone pairs and no bonds +``Cs`` carbon atom with up to four single bonds +``Csc`` charged carbon atom with up to three single bonds +``Cd`` carbon atom with one double bond (not to O or S) and up to two single bonds +``Cdc`` charged carbon atom with one double bond and up to one single bond +``CO`` carbon atom with one double bond to oxygen and up to two single bonds +``CS`` carbon atom with one double bond to sulfur and up to two single bonds ``Cdd`` carbon atom with two double bonds -``Ct`` carbon atom with one triple bond and one single bond -``CO`` carbon atom with one double bond (to oxygen) and two single bonds -``Cb`` carbon atom with two benzene bonds and one single bond +``Ct`` carbon atom with one triple bond and up to one single bond +``Cb`` carbon atom with up to two benzene bonds and up to one single bond ``Cbf`` carbon atom with three benzene bonds -*Hydrogen atom types* ----------------------------------------------------------------------------- -``H`` hydrogen atom with one single bond +``C2s`` carbon atom with one lone pair (valance 2) and up to two single bonds +``C2sc`` charged carbon atom with one lone pair (valance 2) and up to three single bonds +``C2d`` carbon atom with one lone pair (valance 2) and one double bond +``C2dc`` charged carbon atom with one lone pair (valance 2), one double bond and up to one single bond +``C2tc`` charged carbon atom with one lone pair (valance 2), one triple bond +*Nitrogen atom types* +--------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +``N`` nitrogen atom with any local bond structure +``N0sc`` charged nitrogen atom with three lone pairs (valance 0) with up to one single bond +``N1s`` nitrogen atom with two lone pairs (valance 1) and up to one single bond +``N1sc`` charged nitrogen atom with two lone pairs (valance 1) up to two single bonds +``N1dc`` charged nitrogen atom with two lone pairs (valance 1), one double bond +``N3s`` nitrogen atom with one lone pair (valance 3) with up to three single bonds +``N3d`` nitrogen atom with one lone pair (valance 3), one double bond and up to one single bond +``N3t`` nitrogen atom with one lone pair (valance 3) and one triple bond +``N3b`` nitrogen atom with one lone pair (valance 3) and two benzene bonds +``N5sc`` charged nitrogen atom with no lone pairs (valance 5) with up to four single bonds +``N5dc`` charged nitrogen atom with no lone pairs (valance 5), one double bond and up to two single bonds +``N5ddc`` charged nitrogen atom with with no lone pairs (valance 5) and two double bonds +``N5dddc`` charged nitrogen atom with with no lone pairs (valance 5) and three double bonds +``N5t`` nitrogen atom with with no lone pairs (valance 5), one triple bond and up to two single bonds +``N5tc`` charged nitrogen atom with with no lone pairs (valance 5), one triple bond and up to one single bond +``N5b`` nitrogen atom with with no lone pairs (valance 5) and two benzene bonds (one of the lone pairs also participates in the aromatic bond) and up to one single bond +``N5bd`` nitrogen atom with with no lone pairs (valance 5), two benzene bonds, and one double bond *Oxygen atom types* ----------------------------------------------------------------------------- +--------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- ``O`` oxygen atom with any local bond structure -``Os`` oxygen atom with two single bonds -``Od`` oxygen atom with one double bond -``Oa`` oxygen atom with no bonds +``Oa`` oxygen atom with three lone pairs and no bonds +``O0sc`` charged oxygen with three lone pairs (valance 0) and up to one single bond +``O0dc`` charged oxygen atom with three lone pairs (valance 0) and one double bond +``O2s`` oxygen atom with two lone pairs (valance 2) and up to two single bonds +``O2sc`` charged oxygen atom with two lone pairs (valance 2) and up to one single bond +``O2d`` oxygen atom with two lone pairs (valance 2) and one doubel bond +``O4sc`` charged oxygen atom with one one pair (valance 4) and up to three single bonds +``O4dc`` charged oxygen atom with one one pair (valance 4), one double bond and up to one single bond +``O4tc`` charged oxygen atom with one one pair (valance 4) and one triple bond +``O4b`` oxygen atom with one one pair (valance 4) and and two benzene bonds *Silicon atom types* ----------------------------------------------------------------------------- +--------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- ``Si`` silicon atom with any local bond structure ``Sis`` silicon atom with four single bonds ``Sid`` silicon atom with one double bond (to carbon) and two single bonds +``SiO`` silicon atom with one double bond (to oxygen) and two single bonds ``Sidd`` silicon atom with two double bonds ``Sit`` silicon atom with one triple bond and one single bond -``SiO`` silicon atom with one double bond (to oxygen) and two single bonds ``Sib`` silicon atom with two benzene bonds and one single bond ``Sibf`` silicon atom with three benzene bonds *Sulfur atom types* ----------------------------------------------------------------------------- +--------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- ``S`` sulfur atom with any local bond structure -``Ss`` sulfur atom with two single bonds -``Sd`` sulfur atom with one double bond -``Sa`` sulfur atom with no bonds -=============== ============================================================ +``Sa`` sulfur atom with three lone pairs and no bonds +``S0sc`` charged sulfur atom with three lone pairs (valance 0) and up to one single bonds +``S2s`` sulfur atom with two lone pairs (valance 2) and up to two single bonds +``S2sc`` charged sulfur atom with two lone pairs (valance 2) and up to three single bonds +``S2d`` sulfur atom with two lone pairs (valance 2) and one double bond +``S2dc`` charged sulfur atom with two lone pairs (valance 2), one double bond and up to one single bond +``S2tc`` charged sulfur atom with two lone pairs (valance 2) and one triple bond +``S4s`` sulfur atom with one lone pair (valance 4) and up to four single bonds +``S4sc`` charged sulfur atom with one lone pair (valance 4) and up to five single bonds +``S4d`` sulfur atom with one lone pair (valance 4), one double bond and up to two single bonds +``S4dd`` sulfur atom with one lone pair (valance 4) and two double bonds +``S4dc`` charged sulfur atom with one lone pair (valance 4), one to three double bonds and up to three single bonds +``S4b`` sulfur atom with one lone pair (valance 4) and two benzene bonds (one of the lone pairs also participates in the aromatic bond) +``S4t`` sulfur atom with one lone pair (valance 4), one triple bond and up to one single bond +``S4tdc`` charged sulfur atom with one lone pair (valance 4) one to two triple bonds, up to two double bonds, and up to three single bonds +``S6s`` sulfur atom with no lone pairs (valance 6) and up to six single bonds +``S6sc`` charged sulfur atom with no lone pairs (valance 6) and up to seven single bonds +``S6d`` sulfur atom with no lone pairs (valance 6), one double bond and up to four single bonds +``S6dd`` sulfur atom with no lone pairs (valance 6), two double bonds and up to two single bonds +``S6ddd`` sulfur atom with no lone pairs (valance 6) and three double bonds +``S6dc`` charged sulfur atom with no lone pairs (valance 6), one to three double bonds and up to five single bonds +``S6t`` sulfur atom with no lone pairs (valance 6), one triple bond and up to three single bonds +``S6td`` sulfur atom with no lone pairs (valance 6), one triple bond, one double bond and up to one single bond +``S6tt`` sulfur atom with no lone pairs (valance 6) and two triple bonds +``S6tdc`` charged sulfur atom with no lone pairs (valance 6), one to two triple bonds, up to two double bonds, and up to four single bonds +=============== ============================================================================================================================================================== diff --git a/documentation/source/users/rmg/database/introduction.rst b/documentation/source/users/rmg/database/introduction.rst index 04d754981b..1e5ab197dd 100644 --- a/documentation/source/users/rmg/database/introduction.rst +++ b/documentation/source/users/rmg/database/introduction.rst @@ -23,80 +23,178 @@ on the right (the numbers correspond to the index from the adjacency list). :scale: 70% :align: center -New **atom types** are also introduced to describe atoms in group definitions. The +**Atom types** describe atoms in group definitions. The table below shows all atoms types in RMG. -+----------+-------------------+-----------------------------------------------------+ -|Atom Type |Chemical Element |Bonding | -+==========+===================+=====================================================+ -|R |Any |No requirements | -+----------+-------------------+-----------------------------------------------------+ -|R!H |Any except hydrogen|No requirements | -+----------+-------------------+-----------------------------------------------------+ -|H |Hydrogen |No requirements | -+----------+-------------------+-----------------------------------------------------+ -|C |Carbon |No requirements | -+----------+-------------------+-----------------------------------------------------+ -|Cs |Carbon |No double or triple bonds | -+----------+-------------------+-----------------------------------------------------+ -|Cd |Carbon |Exactly one double bond a non-oxygen, non-sulfur atom| -+----------+-------------------+-----------------------------------------------------+ -|Cdd |Carbon |Two double bonds to any atoms | -+----------+-------------------+-----------------------------------------------------+ -|Ct |Carbon |One triple bond | -+----------+-------------------+-----------------------------------------------------+ -|CO |Carbon |Exactly one double bond to an oxygen atom | -+----------+-------------------+-----------------------------------------------------+ -|CS |Carbon |Exactly one double bond to an sulfur atom | -+----------+-------------------+-----------------------------------------------------+ -|Cb |Carbon |Exactly two benzene bonds | -+----------+-------------------+-----------------------------------------------------+ -|Cbf |Carbon |Three benzene bonds (Fused aromatics) | -+----------+-------------------+-----------------------------------------------------+ -|N |Nitrogen |No requirements | -+----------+-------------------+-----------------------------------------------------+ -|N1sc |Nitrogen |Up to one single bond, 3 lone pairs | -+----------+-------------------+-----------------------------------------------------+ -|N1s |Nitrogen |Up to one single bond, 2 lone pairs | -+----------+-------------------+-----------------------------------------------------+ -|N1d |Nitrogen |Exactly one double bond, 2 lone pairs | -+----------+-------------------+-----------------------------------------------------+ -|N2s |Nitrogen |One ot Two single bonds, 2 lone pairs | -+----------+-------------------+-----------------------------------------------------+ -|N3s |Nitrogen |Up to 3 single bonds, 1 lone pair | -+----------+-------------------+-----------------------------------------------------+ -|N3d |Nitrogen |Up to 1 single, exactly one double bond, 1 lone pair | -+----------+-------------------+-----------------------------------------------------+ -|N3t |Nitrogen |Exactly one triple bond, 1 lone pair | -+----------+-------------------+-----------------------------------------------------+ -|N3b |Nitrogen |Exactly two benzene bonds, 1 lone pair | -+----------+-------------------+-----------------------------------------------------+ -|N5s |Nitrogen |Up to 5 single bonds, 0 lone pairs | -+----------+-------------------+-----------------------------------------------------+ -|N5d |Nitrogen |Up to 3 single, exacly one double bond, 0 lone pairs | -+----------+-------------------+-----------------------------------------------------+ -|N5dd |Nitrogen |Exactly two double bonds, 0 lone pairs | -+----------+-------------------+-----------------------------------------------------+ -|N5t |Nitrogen |Up to 1 single, exactly one triple bond, 0 lone pairs| -+----------+-------------------+-----------------------------------------------------+ -|N5b |Nitrogen |Up to 1 single, exactly two benzene bonds, 0 lone | -+----------+-------------------+-----------------------------------------------------+ -|O |Oxygen |No requirements | -+----------+-------------------+-----------------------------------------------------+ -|Os |Oxygen |No double bonds | -+----------+-------------------+-----------------------------------------------------+ -|Od |Oxygen |One double bond | -+----------+-------------------+-----------------------------------------------------+ -|Oa |Oxygen |No bonds (Oxygen atom) | -+----------+-------------------+-----------------------------------------------------+ -|S |Sulfur |No requirements | -+----------+-------------------+-----------------------------------------------------+ -|Ss |Sulfur |No double bond | -+----------+-------------------+-----------------------------------------------------+ -|Sd |Sulfur |One double bond | -+----------+-------------------+-----------------------------------------------------+ -|Sa |Sulfur |No bonds (Sulfur atom) | -+----------+-------------------+-----------------------------------------------------+ ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Atom Type |Chemical Element |Bonding | ++==========+===================+==================================================================================================================+ +|R |Any |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|R!H |Any except hydrogen|No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|H |Hydrogen |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|C |Carbon |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Ca |Carbon |Atomic carbon with two lone pairs and no bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Cs |Carbon |Up to four single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Csc |Carbon |Up to three single bonds, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Cd |Carbon |One double bond (to any atom other than O or S), up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Cdc |Carbon |One double bond, up to one single bond, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|CO |Carbon |One double bond to an oxygen atom, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|CS |Carbon |One double bond to an sulfur atom, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Cdd |Carbon |Two double bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Ct |Carbon |One triple bond, up to one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Cb |Carbon |Two benzene bonds, up tp one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Cbf |Carbon |Three benzene bonds (fused aromatics) | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|C2s |Carbon |One lone pair, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|C2sc |Carbon |One lone pair, up to three single bonds, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|C2d |Carbon |One lone pair, one double bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|C2dc |Carbon |One lone pair, one double bond, up to one single bond, charge -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|C2tc |Carbon |One lone pair, one triple bond, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N |Nitrogen |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N0sc |Nitrogen |Three lone pairs, up to one single bond, charged -2 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N1s |Nitrogen |Two lone pairs, up to one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N1sc |Nitrogen |Two lone pairs, up to two single bonds, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N1dc |Nitrogen |Two lone pairs, one double bond, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N3s |Nitrogen |One lone pair, up to three single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N3d |Nitrogen |One lone pair, one double bond, up to one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N3t |Nitrogen |One lone pair, one triple bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N3b |Nitrogen |One lone pair, two aromatic bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N5sc |Nitrogen |No lone pairs, up to four single bonds, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N5dc |Nitrogen |No lone pairs, one double bond, up to two single bonds, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N5ddc |Nitrogen |No lone pairs, two double bonds, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N5dddc |Nitrogen |No lone pairs, three double bonds, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N5t |Nitrogen |No lone pairs, one triple bond, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N5tc |Nitrogen |No lone pairs, one triple bond, up to one single bond, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|N5b |Nitrogen |No lone pairs, two aromatic bonds, up to one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O |Oxygen |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Oa |Oxygen |Atomic oxygen with three lone pairs and no bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O0sc |Oxygen |Three lone pairs, up to one single bond, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O0dc |Oxygen |Three lone pairs, one double bond, charged -2 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O2s |Oxygen |Two lone pairs, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O2sc |Oxygen |Two lone pairs, up to one single bond, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O2d |Oxygen |Two lone pairs, one double bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O4sc |Oxygen |One lone pair, up to three single bonds, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O4dc |Oxygen |One lone pair, one double bond, up to one single bond, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|O4tc |Oxygen |One lone pair, one triple bond, charged +1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Si |Silicon |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Sis |Silicon |Up to four single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Sid |Silicon |One double bond (not to O), up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|SiO |Silicon |One double bond to an oxygen atom, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Sidd |Silicon |Two double bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Sit |Silicon |One triple bond, up to one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Sib |Silicon |Two benzene bonds, up tp one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Sibf |Silicon |Three benzene bonds (fused aromatics) | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S |Sulfur |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Sa |Sulfur |Atomic sulfur with three lone pairs and no bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S0sc |Sulfur |Three lone pairs, up to once single bond, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S2s |Sulfur |Two lone pairs, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S2sc |Sulfur |Two lone pairs, up to three single bonds, charged -1/+1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S2d |Sulfur |Two lone pairs, one double bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S2dc |Sulfur |Two lone pairs, one to two double bonds, up to one single bond, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S2tc |Sulfur |Two lone pairs, one triple bond, charged -1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S4s |Sulfur |One lone pair, up to four single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S4sc |Sulfur |One lone pair, up to five single bonds, charged -1/+1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S4d |Sulfur |One lone pair, one double bond, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S4dd |Sulfur |One lone pair, two double bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S4dc |Sulfur |One lone pair, one to three double bonds, up to three single bonds, charged -1/+1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S4b |Sulfur |One lone pair, two aromatic bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S4t |Sulfur |One lone pair, one triple bond, up to one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S4tdc |Sulfur |One lone pair, one to two triple bonds, up to two double bonds, up to two single bonds, charged -1/+1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6s |Sulfur |No lone pairs, up to six single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6sc |Sulfur |No lone pairs, up to seven single bonds, charged -1/+1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6d |Sulfur |No lone pairs, one double bond, up to four single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6dd |Sulfur |No lone pairs, two double bonds, up to two single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6ddd |Sulfur |No lone pairs, up to three double bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6dc |Sulfur |No lone pairs, one to to three double bonds, up to five single bonds, charged -1/-1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6t |Sulfur |No lone pairs, one triple bond, up to three single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6td |Sulfur |No lone pairs, one triple bond, one double bond, up to one single bond | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6tt |Sulfur |No lone pairs, two triple bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|S6tdc |Sulfur |No lone pairs, one to two triple bonds, up to two double bonds, up to four single bonds, charged -1/-1 | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|He |Helium |No requirements, nonreactive | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Ne |Neon |No requirements, nonreactive | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Ar |Argon |No requirements, nonreactive | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ Additionally, groups can also be defined as unions of other groups. For example,:: From b7cc911a2da3c372d578de2e68b9601f55fb6e97 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Fri, 15 Sep 2017 13:21:04 -0400 Subject: [PATCH 16/28] Refactor Molecule.saturate() to saturateRadical This method is used to repalce radicals with an H for HBI corrections. The new name is less ambigious. --- rmgpy/data/solvation.py | 2 +- rmgpy/data/thermo.py | 2 +- rmgpy/data/transport.py | 2 +- rmgpy/molecule/molecule.py | 2 +- rmgpy/molecule/moleculeTest.py | 2 +- rmgpy/tools/uncertainty.py | 2 +- 6 files changed, 6 insertions(+), 6 deletions(-) diff --git a/rmgpy/data/solvation.py b/rmgpy/data/solvation.py index 2d12e705ee..ef38298158 100644 --- a/rmgpy/data/solvation.py +++ b/rmgpy/data/solvation.py @@ -811,7 +811,7 @@ def estimateSoluteViaGroupAdditivity(self, molecule): # Now saturate radicals with H if sum([atom.radicalElectrons for atom in saturatedStruct.atoms]) > 0: # radical species - addedToRadicals = saturatedStruct.saturate() + addedToRadicals = saturatedStruct.saturateRadicals() # Saturated structure should now have no unpaired electrons, and only "expected" lone pairs # based on the valency diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index 94677d1890..5d435b6bb1 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -1418,7 +1418,7 @@ def estimateRadicalThermoViaHBI(self, molecule, stableThermoEstimator ): assert molecule.isRadical(), "Method only valid for radicals." saturatedStruct = molecule.copy(deep=True) - added = saturatedStruct.saturate() + added = saturatedStruct.saturateRadicals() saturatedStruct.props['saturated'] = True # Get thermo estimate for saturated form of structure diff --git a/rmgpy/data/transport.py b/rmgpy/data/transport.py index 4520275994..8d0a590201 100644 --- a/rmgpy/data/transport.py +++ b/rmgpy/data/transport.py @@ -450,7 +450,7 @@ def estimateCriticalPropertiesViaGroupAdditivity(self, molecule): # Saturate structure by replacing all radicals with bonds to # hydrogen atoms - added = saturatedStruct.saturate() + added = saturatedStruct.saturateRadicals() # Get critical point contribution estimates for saturated form of structure criticalPoint = self.estimateCriticalPropertiesViaGroupAdditivity(saturatedStruct) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index ace32783e3..f75312094b 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1661,7 +1661,7 @@ def getNetCharge(self): charge += atom.charge return charge - def saturate(self): + def saturateRadicals(self): """ Saturate the molecule by replacing all radicals with bonds to hydrogen atoms. Changes self molecule object. """ diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index c86dd0f743..1d59bf802c 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -1468,7 +1468,7 @@ def testSaturateAromaticRadical(self): 17 H u0 p0 c0 {6,S} """) saturated_molecule = indenyl.copy(deep=True) - saturated_molecule.saturate() + saturated_molecule.saturateRadicals() self.assertTrue(saturated_molecule.isIsomorphic(indene)) def testMalformedAugmentedInChI(self): diff --git a/rmgpy/tools/uncertainty.py b/rmgpy/tools/uncertainty.py index 397558a913..3c03ae4409 100644 --- a/rmgpy/tools/uncertainty.py +++ b/rmgpy/tools/uncertainty.py @@ -336,7 +336,7 @@ def retrieveSaturatedSpeciesFromList(self,species): molecule = species.molecule[0] assert molecule.isRadical(), "Method only valid for radicals." saturatedStruct = molecule.copy(deep=True) - saturatedStruct.saturate() + saturatedStruct.saturateRadicals() for otherSpecies in self.speciesList: if otherSpecies.isIsomorphic(saturatedStruct): return otherSpecies, False From 27db908acfcaf9a9df2c3ed427615131100701e9 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Fri, 15 Sep 2017 13:28:24 -0400 Subject: [PATCH 17/28] Add saturateUnfilledValence method to Molecule --- rmgpy/molecule/molecule.py | 10 ++++++++++ rmgpy/molecule/moleculeTest.py | 18 ++++++++++++++++++ 2 files changed, 28 insertions(+) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index f75312094b..355c228654 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -57,6 +57,7 @@ import rmgpy.molecule.generator as generator import rmgpy.molecule.resonance as resonance from .kekulize import kekulize +from .adjlist import Saturator ################################################################################ @@ -1661,6 +1662,15 @@ def getNetCharge(self): charge += atom.charge return charge + def saturateUnfilledValence(self, update = True): + """ + Saturate the molecule by adding H atoms to any unfilled valence + """ + + saturator = Saturator() + saturator.saturate(self.atoms) + if update: self.update() + def saturateRadicals(self): """ Saturate the molecule by replacing all radicals with bonds to hydrogen atoms. Changes self molecule object. diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index 1d59bf802c..fe52f3c5f6 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -2144,6 +2144,24 @@ def testFingerprintProperty(self): self.molecule[0].fingerprint = 'nitronate' self.assertEqual(self.molecule[0].fingerprint, 'nitronate') + def testSaturateUnfilledValence(self): + """ + Test the saturateUnfilledValence for an aromatic and nonaromatic case + """ + + expected = Molecule(SMILES='CCCC') + test = expected.copy(deep = True) + test.deleteHydrogens() + test.saturateUnfilledValence() + self.assertTrue(expected.isIsomorphic(test)) + + expected = Molecule(SMILES='c1ccccc1') + test = expected.copy(deep = True) + test.deleteHydrogens() + test.saturateUnfilledValence() + self.assertTrue(expected.isIsomorphic(test)) + + ################################################################################ if __name__ == '__main__': From ffb38a4013f9b52660e5af0c72c1943564ccb4dc Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Fri, 15 Sep 2017 13:35:04 -0400 Subject: [PATCH 18/28] Saturate submols with H in heuristic thermo method for polyrings Now that we update chargedAtoms when we do Molecule.update(), some functions for the Heuristic ring poly ring corrections are broken. One thing that breaks is that previously correctly atomtyped atoms in submols get charges unless we saturate with Hs. This commit adds H saturation to these cases. This block of code was added to the functions: thermo.__addPolyRingCorrectionThermoDataFromHeuristic thermo.getBicyclicCorrectionThermoDataFromHeuristic --- rmgpy/data/thermo.py | 15 +++++++++------ rmgpy/molecule/moleculeTest.py | 28 +++++++++++++++++++++++++++- 2 files changed, 36 insertions(+), 7 deletions(-) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index 5d435b6bb1..eb1384f813 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -1693,8 +1693,9 @@ def __addPolyRingCorrectionThermoDataFromHeuristic(self, thermoData, polyring): aromaticBonds = findAromaticBondsFromSubMolecule(submol) for aromaticBond in aromaticBonds: aromaticBond.setOrderNum(1) - - submol.update() + + submol.saturateUnfilledValence() + submol.update singleRingThermodata = self.__addRingCorrectionThermoDataFromTree(None, \ self.groups['ring'], submol, submol.atoms)[0] @@ -1749,8 +1750,9 @@ def getBicyclicCorrectionThermoDataFromHeuristic(self, bicyclic): aromaticBonds = findAromaticBondsFromSubMolecule(submol) for aromaticBond in aromaticBonds: aromaticBond.setOrderNum(1) - - submol.update() + + submol.saturateUnfilledValence() + submol.update single_ring_thermoData = self.__addRingCorrectionThermoDataFromTree(None, self.groups['ring'], submol, submol.atoms)[0] @@ -1767,8 +1769,9 @@ def getBicyclicCorrectionThermoDataFromHeuristic(self, bicyclic): aromaticBonds = findAromaticBondsFromSubMolecule(submol) for aromaticBond in aromaticBonds: aromaticBond.setOrderNum(1) - - submol.update() + + submol.saturateUnfilledValence() + submol.update single_ring_thermoData = self.__addRingCorrectionThermoDataFromTree(None, self.groups['ring'], submol, submol.atoms)[0] diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index fe52f3c5f6..b3cdec3833 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -2148,17 +2148,43 @@ def testSaturateUnfilledValence(self): """ Test the saturateUnfilledValence for an aromatic and nonaromatic case """ - + #test butane expected = Molecule(SMILES='CCCC') test = expected.copy(deep = True) test.deleteHydrogens() + + hydrogens = 0 + for atom in test.atoms: + if atom.isHydrogen(): hydrogens +=1 + self.assertEquals(hydrogens, 0) + test.saturateUnfilledValence() + + hydrogens = 0 + for atom in test.atoms: + if atom.isHydrogen(): hydrogens +=1 + self.assertEquals(hydrogens, 10) + + test.update() self.assertTrue(expected.isIsomorphic(test)) + #test benzene expected = Molecule(SMILES='c1ccccc1') test = expected.copy(deep = True) test.deleteHydrogens() + hydrogens = 0 + for atom in test.atoms: + if atom.isHydrogen(): hydrogens +=1 + self.assertEquals(hydrogens, 0) + test.saturateUnfilledValence() + + hydrogens = 0 + for atom in test.atoms: + if atom.isHydrogen(): hydrogens +=1 + self.assertEquals(hydrogens, 6) + + test.update() self.assertTrue(expected.isIsomorphic(test)) From bb638244418968d697c083d3ff830055197ecadc Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Thu, 14 Sep 2017 13:46:21 -0400 Subject: [PATCH 19/28] Fixes to thermoTest for new updateLonePair addition in updateAtomtype --- rmgpy/data/thermo.py | 10 +++++++--- rmgpy/data/thermoTest.py | 22 +++++----------------- 2 files changed, 12 insertions(+), 20 deletions(-) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index eb1384f813..db820bd0f1 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -343,6 +343,9 @@ def convertRingToSubMolecule(ring): """ This function takes a ring structure (can either be monoring or polyring) to create a new submolecule with newly deep copied atoms + + Outputted submolecules may have incomplete valence and may cause errors with some Molecule.methods(), such + as updateAtomTypes() or update(). In the future we may consider using groups for the sub-molecules. """ atomsMapping = {} @@ -356,7 +359,7 @@ def convertRingToSubMolecule(ring): if bondedAtom in ring: if not mol0.hasBond(atomsMapping[atom],atomsMapping[bondedAtom]): mol0.addBond(Bond(atomsMapping[atom],atomsMapping[bondedAtom],order=bond.order)) - + mol0.updateMultiplicity() mol0.updateConnectivityValues() return mol0, atomsMapping @@ -508,7 +511,7 @@ def splitBicyclicIntoSingleRings(bicyclic_submol): """ SSSR = bicyclic_submol.getDeterministicSmallestSetOfSmallestRings() - return [convertRingToSubMolecule(SSSR[0])[0], + return [convertRingToSubMolecule(SSSR[0])[0], convertRingToSubMolecule(SSSR[1])[0]] def saturateRingBonds(ring_submol): @@ -533,7 +536,8 @@ def saturateRingBonds(ring_submol): if bond.isBenzene(): bond_order = 1.5 mol0.addBond(Bond(atomsMapping[atom],atomsMapping[bondedAtom],order=bond_order)) - + + mol0.saturateUnfilledValence() mol0.updateAtomTypes() mol0.updateMultiplicity() mol0.updateConnectivityValues() diff --git a/rmgpy/data/thermoTest.py b/rmgpy/data/thermoTest.py index 0576c4c185..06451d808f 100644 --- a/rmgpy/data/thermoTest.py +++ b/rmgpy/data/thermoTest.py @@ -1201,15 +1201,13 @@ def testSplitBicyclicIntoSingleRings1(self): single_ring_submol_a, single_ring_submol_b = sorted(single_ring_submols, key=lambda submol: len(submol.atoms)) - single_ring_submol_a.updateAtomTypes() - single_ring_submol_b.updateAtomTypes() + single_ring_submol_a.saturateUnfilledValence() + single_ring_submol_b.saturateUnfilledValence() expected_submol_a = Molecule().fromSMILES('C1=CC1') - expected_submol_a.deleteHydrogens() expected_submol_a.updateConnectivityValues() expected_submol_b = Molecule().fromSMILES('C1=CCCC1') - expected_submol_b.deleteHydrogens() expected_submol_b.updateConnectivityValues() @@ -1233,17 +1231,13 @@ def testSplitBicyclicIntoSingleRings2(self): single_ring_submol_a, single_ring_submol_b = sorted(single_ring_submols, key=lambda submol: len(submol.atoms)) - single_ring_submol_a.updateAtomTypes() - single_ring_submol_b.updateAtomTypes() + single_ring_submol_a.saturateUnfilledValence() + single_ring_submol_b.saturateUnfilledValence() expected_submol_a = Molecule().fromSMILES('C1=CC1') - # remove hydrogen - expected_submol_a.deleteHydrogens() expected_submol_a.updateConnectivityValues() expected_submol_b = Molecule().fromSMILES('C1=CC=CC1') - # remove hydrogen - expected_submol_b.deleteHydrogens() expected_submol_b.updateConnectivityValues() self.assertTrue(single_ring_submol_a.isIsomorphic(expected_submol_a)) @@ -1260,8 +1254,6 @@ def testSaturateRingBonds1(self): saturated_ring_submol, alreadySaturated = saturateRingBonds(ring_submol) expected_saturated_ring_submol = Molecule().fromSMILES('C1CCC2C1C2') - # remove hydrogen - expected_saturated_ring_submol.deleteHydrogens() expected_saturated_ring_submol.updateConnectivityValues() @@ -1285,9 +1277,7 @@ def testSaturateRingBonds2(self): expected_spe = Species().fromSMILES('C1=CC=C2CCCCC2=C1') expected_spe.generate_resonance_structures() expected_saturated_ring_submol = expected_spe.molecule[1] - # remove hydrogen - expected_saturated_ring_submol.deleteHydrogens() - + expected_saturated_ring_submol.updateConnectivityValues() self.assertTrue(alreadySaturated) @@ -1310,8 +1300,6 @@ def testSaturateRingBonds3(self): expected_spe = Species().fromSMILES('C1=CC=C2CCCCC2=C1') expected_spe.generate_resonance_structures() expected_saturated_ring_submol = expected_spe.molecule[1] - # remove hydrogen - expected_saturated_ring_submol.deleteHydrogens() expected_saturated_ring_submol.updateConnectivityValues() From 8d4757de0d16f231233b6d1ac729f33c964d2835 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 2 Oct 2017 15:55:32 -0400 Subject: [PATCH 20/28] Reorder updateCharge() and updateAtomTypes() in molecule.py --- rmgpy/molecule/molecule.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 355c228654..2ac7c8927b 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -824,13 +824,14 @@ def update(self): Update multiplicity, and sort atoms using the new connectivity values. """ - self.updateAtomTypes() - self.updateMultiplicity() - self.sortVertices() for atom in self.atoms: atom.updateCharge() + self.updateAtomTypes() + self.updateMultiplicity() + self.sortVertices() + def getFormula(self): """ Return the molecular formula for the molecule. From f66346d107307660fcc40a6a30e2d0668381fdc3 Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 4 Oct 2017 08:04:25 -0400 Subject: [PATCH 21/28] Added known SMILES to generator.py --- rmgpy/molecule/generator.py | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/rmgpy/molecule/generator.py b/rmgpy/molecule/generator.py index 18b66982e1..a221e3cbd3 100644 --- a/rmgpy/molecule/generator.py +++ b/rmgpy/molecule/generator.py @@ -53,6 +53,7 @@ _known_smiles_molecules = { 'N2': 'N#N', 'CH4': 'C', + 'CH2O': 'C=O', 'H2O': 'O', 'C2H6': 'CC', 'H2': '[H][H]', @@ -66,6 +67,12 @@ 'C2H4': 'C=C', 'O2': 'O=O', 'C': '[C]', # for this to be in the "molecule" list it must be singlet with 2 lone pairs + 'SO2': 'O=S=O', + 'SO3': 'O=S(=O)=O', + 'H2SO4': 'OS(=O)(=O)O', + 'N2O': 'N#[N+][O-]', + 'NH3': 'N', + 'O3': '[O-][O+]=O', } _known_smiles_radicals = { @@ -81,6 +88,11 @@ #'CO': '[C]=O', could also be [C][O] #'C2H4': could be [CH3][CH] or [CH2][CH2] 'O2': '[O][O]', + 'S2': '[S][S]', + 'SO': '[S][O]', + 'HSO3': 'OS(=O)[O]', + 'NO': '[N]=O', + 'NO2': 'N(=O)[O]', } def toInChI(mol): From ea8b2e2161987f66b9ddc8cb51839069b2e849cd Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Wed, 20 Sep 2017 18:59:19 -0400 Subject: [PATCH 22/28] Formating fixes to pass codevac Removed some trailing white space. Already refactored three functions: saturate_radicals saturate_unfilled_valence saturate_rng_bonds from camel case to underscores as agreed upon for style. --- rmgpy/data/solvation.py | 2 +- rmgpy/data/thermo.py | 14 +++++++------- rmgpy/data/thermoTest.py | 14 +++++++------- rmgpy/data/transport.py | 2 +- rmgpy/molecule/molecule.py | 4 ++-- rmgpy/molecule/moleculeTest.py | 6 +++--- .../testing_database/thermo/groups/gauche.py | 6 +++--- rmgpy/tools/uncertainty.py | 2 +- 8 files changed, 25 insertions(+), 25 deletions(-) diff --git a/rmgpy/data/solvation.py b/rmgpy/data/solvation.py index ef38298158..192c80a0cf 100644 --- a/rmgpy/data/solvation.py +++ b/rmgpy/data/solvation.py @@ -811,7 +811,7 @@ def estimateSoluteViaGroupAdditivity(self, molecule): # Now saturate radicals with H if sum([atom.radicalElectrons for atom in saturatedStruct.atoms]) > 0: # radical species - addedToRadicals = saturatedStruct.saturateRadicals() + addedToRadicals = saturatedStruct.saturate_radicals() # Saturated structure should now have no unpaired electrons, and only "expected" lone pairs # based on the valency diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index db820bd0f1..d6a185371e 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -514,7 +514,7 @@ def splitBicyclicIntoSingleRings(bicyclic_submol): return [convertRingToSubMolecule(SSSR[0])[0], convertRingToSubMolecule(SSSR[1])[0]] -def saturateRingBonds(ring_submol): +def saturate_ring_bonds(ring_submol): """ Given a ring submolelcule (`Molecule`), makes a deep copy and converts non-single bonds into single bonds, returns a new saturated submolecule (`Molecule`) @@ -537,7 +537,7 @@ def saturateRingBonds(ring_submol): bond_order = 1.5 mol0.addBond(Bond(atomsMapping[atom],atomsMapping[bondedAtom],order=bond_order)) - mol0.saturateUnfilledValence() + mol0.saturate_unfilled_valence() mol0.updateAtomTypes() mol0.updateMultiplicity() mol0.updateConnectivityValues() @@ -1422,7 +1422,7 @@ def estimateRadicalThermoViaHBI(self, molecule, stableThermoEstimator ): assert molecule.isRadical(), "Method only valid for radicals." saturatedStruct = molecule.copy(deep=True) - added = saturatedStruct.saturateRadicals() + added = saturatedStruct.saturate_radicals() saturatedStruct.props['saturated'] = True # Get thermo estimate for saturated form of structure @@ -1698,7 +1698,7 @@ def __addPolyRingCorrectionThermoDataFromHeuristic(self, thermoData, polyring): for aromaticBond in aromaticBonds: aromaticBond.setOrderNum(1) - submol.saturateUnfilledValence() + submol.saturate_unfilled_valence() submol.update singleRingThermodata = self.__addRingCorrectionThermoDataFromTree(None, \ self.groups['ring'], submol, submol.atoms)[0] @@ -1718,7 +1718,7 @@ def getBicyclicCorrectionThermoDataFromHeuristic(self, bicyclic): # saturate if the bicyclic has unsaturated bonds # otherwise return None bicyclic_submol = convertRingToSubMolecule(bicyclic)[0] - saturated_bicyclic_submol, alreadySaturated = saturateRingBonds(bicyclic_submol) + saturated_bicyclic_submol, alreadySaturated = saturate_ring_bonds(bicyclic_submol) if alreadySaturated: return None @@ -1755,7 +1755,7 @@ def getBicyclicCorrectionThermoDataFromHeuristic(self, bicyclic): for aromaticBond in aromaticBonds: aromaticBond.setOrderNum(1) - submol.saturateUnfilledValence() + submol.saturate_unfilled_valence() submol.update single_ring_thermoData = self.__addRingCorrectionThermoDataFromTree(None, self.groups['ring'], submol, submol.atoms)[0] @@ -1774,7 +1774,7 @@ def getBicyclicCorrectionThermoDataFromHeuristic(self, bicyclic): for aromaticBond in aromaticBonds: aromaticBond.setOrderNum(1) - submol.saturateUnfilledValence() + submol.saturate_unfilled_valence() submol.update single_ring_thermoData = self.__addRingCorrectionThermoDataFromTree(None, self.groups['ring'], submol, submol.atoms)[0] diff --git a/rmgpy/data/thermoTest.py b/rmgpy/data/thermoTest.py index 06451d808f..23c62091d1 100644 --- a/rmgpy/data/thermoTest.py +++ b/rmgpy/data/thermoTest.py @@ -1201,8 +1201,8 @@ def testSplitBicyclicIntoSingleRings1(self): single_ring_submol_a, single_ring_submol_b = sorted(single_ring_submols, key=lambda submol: len(submol.atoms)) - single_ring_submol_a.saturateUnfilledValence() - single_ring_submol_b.saturateUnfilledValence() + single_ring_submol_a.saturate_unfilled_valence() + single_ring_submol_b.saturate_unfilled_valence() expected_submol_a = Molecule().fromSMILES('C1=CC1') expected_submol_a.updateConnectivityValues() @@ -1231,8 +1231,8 @@ def testSplitBicyclicIntoSingleRings2(self): single_ring_submol_a, single_ring_submol_b = sorted(single_ring_submols, key=lambda submol: len(submol.atoms)) - single_ring_submol_a.saturateUnfilledValence() - single_ring_submol_b.saturateUnfilledValence() + single_ring_submol_a.saturate_unfilled_valence() + single_ring_submol_b.saturate_unfilled_valence() expected_submol_a = Molecule().fromSMILES('C1=CC1') expected_submol_a.updateConnectivityValues() @@ -1251,7 +1251,7 @@ def testSaturateRingBonds1(self): mol = Molecule().fromSMILES(smiles) ring_submol = convertRingToSubMolecule(mol.getDisparateRings()[1][0])[0] - saturated_ring_submol, alreadySaturated = saturateRingBonds(ring_submol) + saturated_ring_submol, alreadySaturated = saturate_ring_bonds(ring_submol) expected_saturated_ring_submol = Molecule().fromSMILES('C1CCC2C1C2') @@ -1272,7 +1272,7 @@ def testSaturateRingBonds2(self): mol = spe.molecule[1] ring_submol = convertRingToSubMolecule(mol.getDisparateRings()[1][0])[0] - saturated_ring_submol, alreadySaturated = saturateRingBonds(ring_submol) + saturated_ring_submol, alreadySaturated = saturate_ring_bonds(ring_submol) expected_spe = Species().fromSMILES('C1=CC=C2CCCCC2=C1') expected_spe.generate_resonance_structures() @@ -1295,7 +1295,7 @@ def testSaturateRingBonds3(self): mol = spe.molecule[1] ring_submol = convertRingToSubMolecule(mol.getDisparateRings()[1][0])[0] - saturated_ring_submol, alreadySaturated = saturateRingBonds(ring_submol) + saturated_ring_submol, alreadySaturated = saturate_ring_bonds(ring_submol) expected_spe = Species().fromSMILES('C1=CC=C2CCCCC2=C1') expected_spe.generate_resonance_structures() diff --git a/rmgpy/data/transport.py b/rmgpy/data/transport.py index 8d0a590201..b1dcfd4753 100644 --- a/rmgpy/data/transport.py +++ b/rmgpy/data/transport.py @@ -450,7 +450,7 @@ def estimateCriticalPropertiesViaGroupAdditivity(self, molecule): # Saturate structure by replacing all radicals with bonds to # hydrogen atoms - added = saturatedStruct.saturateRadicals() + saturatedStruct.saturate_radicals() # Get critical point contribution estimates for saturated form of structure criticalPoint = self.estimateCriticalPropertiesViaGroupAdditivity(saturatedStruct) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 2ac7c8927b..9eb54a3433 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1663,7 +1663,7 @@ def getNetCharge(self): charge += atom.charge return charge - def saturateUnfilledValence(self, update = True): + def saturate_unfilled_valence(self, update = True): """ Saturate the molecule by adding H atoms to any unfilled valence """ @@ -1672,7 +1672,7 @@ def saturateUnfilledValence(self, update = True): saturator.saturate(self.atoms) if update: self.update() - def saturateRadicals(self): + def saturate_radicals(self): """ Saturate the molecule by replacing all radicals with bonds to hydrogen atoms. Changes self molecule object. """ diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index b3cdec3833..aed4ffa3d9 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -1468,7 +1468,7 @@ def testSaturateAromaticRadical(self): 17 H u0 p0 c0 {6,S} """) saturated_molecule = indenyl.copy(deep=True) - saturated_molecule.saturateRadicals() + saturated_molecule.saturate_radicals() self.assertTrue(saturated_molecule.isIsomorphic(indene)) def testMalformedAugmentedInChI(self): @@ -2158,7 +2158,7 @@ def testSaturateUnfilledValence(self): if atom.isHydrogen(): hydrogens +=1 self.assertEquals(hydrogens, 0) - test.saturateUnfilledValence() + test.saturate_unfilled_valence() hydrogens = 0 for atom in test.atoms: @@ -2177,7 +2177,7 @@ def testSaturateUnfilledValence(self): if atom.isHydrogen(): hydrogens +=1 self.assertEquals(hydrogens, 0) - test.saturateUnfilledValence() + test.saturate_unfilled_valence() hydrogens = 0 for atom in test.atoms: diff --git a/rmgpy/test_data/testing_database/thermo/groups/gauche.py b/rmgpy/test_data/testing_database/thermo/groups/gauche.py index f8d4bcbab1..666f60f4b9 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/gauche.py +++ b/rmgpy/test_data/testing_database/thermo/groups/gauche.py @@ -9,7 +9,7 @@ entry( index = 0, label = "CsOsCdSs", - group = + group = """ 1 * [Cs,O2s,Cd,S2s] u0 """, @@ -20,7 +20,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -29,7 +29,7 @@ entry( index = 1, label = "Cs(RRRR)", - group = + group = """ 1 * Cs u0 """, diff --git a/rmgpy/tools/uncertainty.py b/rmgpy/tools/uncertainty.py index 3c03ae4409..0d63bba48d 100644 --- a/rmgpy/tools/uncertainty.py +++ b/rmgpy/tools/uncertainty.py @@ -336,7 +336,7 @@ def retrieveSaturatedSpeciesFromList(self,species): molecule = species.molecule[0] assert molecule.isRadical(), "Method only valid for radicals." saturatedStruct = molecule.copy(deep=True) - saturatedStruct.saturateRadicals() + saturatedStruct.saturate_radicals() for otherSpecies in self.speciesList: if otherSpecies.isIsomorphic(saturatedStruct): return otherSpecies, False From 2b6ff106f3c5f263639a4b313c409465f556a83a Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 9 Nov 2017 10:39:23 -0500 Subject: [PATCH 23/28] Fix charged polyrings formed in thermoTests --- rmgpy/data/thermo.py | 5 +---- rmgpy/data/thermoTest.py | 6 ++++++ 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index d6a185371e..3f90f4ba9b 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -499,7 +499,7 @@ def bicyclicDecompositionForPolyring(polyring): pass else: aromaticBond_inA.setOrderNum(1) - mergedRing.update()# + mergedRing.saturate_unfilled_valence(update = True) bicyclicsMergedFromRingPair.append(mergedRing) return bicyclicsMergedFromRingPair, ringOccurancesDict @@ -1699,7 +1699,6 @@ def __addPolyRingCorrectionThermoDataFromHeuristic(self, thermoData, polyring): aromaticBond.setOrderNum(1) submol.saturate_unfilled_valence() - submol.update singleRingThermodata = self.__addRingCorrectionThermoDataFromTree(None, \ self.groups['ring'], submol, submol.atoms)[0] @@ -1756,7 +1755,6 @@ def getBicyclicCorrectionThermoDataFromHeuristic(self, bicyclic): aromaticBond.setOrderNum(1) submol.saturate_unfilled_valence() - submol.update single_ring_thermoData = self.__addRingCorrectionThermoDataFromTree(None, self.groups['ring'], submol, submol.atoms)[0] @@ -1775,7 +1773,6 @@ def getBicyclicCorrectionThermoDataFromHeuristic(self, bicyclic): aromaticBond.setOrderNum(1) submol.saturate_unfilled_valence() - submol.update single_ring_thermoData = self.__addRingCorrectionThermoDataFromTree(None, self.groups['ring'], submol, submol.atoms)[0] diff --git a/rmgpy/data/thermoTest.py b/rmgpy/data/thermoTest.py index 23c62091d1..14fd5a7530 100644 --- a/rmgpy/data/thermoTest.py +++ b/rmgpy/data/thermoTest.py @@ -1069,6 +1069,8 @@ def testBicyclicDecompositionForPolyringUsingPyrene(self): polyring = mol.getDisparateRings()[1][0] bicyclicList, ringOccurancesDict = bicyclicDecompositionForPolyring(polyring) + for bicyclic in bicyclicList: + bicyclic.deleteHydrogens() # 1st test: number of cores self.assertEqual(len(bicyclicList), 5) @@ -1117,6 +1119,8 @@ def testBicyclicDecompositionForPolyringUsingAromaticTricyclic(self): polyring = mol.getDisparateRings()[1][0] bicyclicList, ringOccurancesDict = bicyclicDecompositionForPolyring(polyring) + for bicyclic in bicyclicList: + bicyclic.deleteHydrogens() # 1st test: number of cores self.assertEqual(len(bicyclicList), 3) @@ -1151,6 +1155,8 @@ def testBicyclicDecompositionForPolyringUsingAlkaneTricyclic(self): polyring = mol.getDisparateRings()[1][0] bicyclicList, ringOccurancesDict = bicyclicDecompositionForPolyring(polyring) + for bicyclic in bicyclicList: + bicyclic.deleteHydrogens() # 1st test: number of cores self.assertEqual(len(bicyclicList), 3) From 5f117a13b4c9b9c073e04449b8d58bb832b3a2cb Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 17 Nov 2017 17:33:10 -0500 Subject: [PATCH 24/28] Avoid generating carbenes in findAllDelocalizationPathsN5dd_N5ts Regardless of the direction in generateN5dd_N5tsResonanceStructures(), atom2 is always the one onto which the incrementLonePairs() action is applied. This commit verifies that atom2 is not carbon so no carbenes are formed. --- rmgpy/molecule/pathfinder.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/rmgpy/molecule/pathfinder.py b/rmgpy/molecule/pathfinder.py index c48ddc9b04..1686dd598a 100644 --- a/rmgpy/molecule/pathfinder.py +++ b/rmgpy/molecule/pathfinder.py @@ -299,19 +299,21 @@ def findAllDelocalizationPathsN5dd_N5ts(atom1): for atom2, bond12 in atom1.edges.items(): index_atom_2 = index_atom_2 + 1 # Only double bonds are considered - if bond12.isDouble(): + if bond12.isDouble() and not atom2.isCarbon(): for atom3, bond13 in atom1.edges.items(): index_atom_3 = index_atom_3 + 1 # Only double bonds are considered, at the moment we only consider non-radical nitrogen and oxygen atoms - if (bond13.isDouble() and atom3.radicalElectrons == 0 and atom3.lonePairs > 0 and not atom3.isOxygen() and not atom3.isCarbon() and (index_atom_2 != index_atom_3)): + if (bond13.isDouble() and atom3.radicalElectrons == 0 and atom3.lonePairs > 0 and not atom3.isOxygen() + and not atom3.isCarbon() and (index_atom_2 != index_atom_3)): paths.append([atom1, atom2, atom3, bond12, bond13, 1]) for atom2, bond12 in atom1.edges.items(): # Only triple bonds are considered - if bond12.isTriple(): + if bond12.isTriple() and not atom2.isCarbon(): for atom3, bond13 in atom1.edges.items(): # Only single bonds are considered, at the moment we only consider negatively charged nitrogen and oxygen - if (bond13.isSingle() and ((atom3.isNitrogen() and atom3.lonePairs >= 2) or (atom3.isOxygen() and atom3.lonePairs >= 3))): + if (bond13.isSingle() and ((atom3.isNitrogen() and atom3.lonePairs >= 2) or (atom3.isOxygen() + and atom3.lonePairs >= 3))): paths.append([atom1, atom2, atom3, bond12, bond13, 2]) return paths From 7e08a2408bdd86a751fccb5082fb165e15e0489a Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 22 Nov 2017 21:14:55 -0500 Subject: [PATCH 25/28] Removed hard-coded exception for carbonMonoxide in group.py The 'C#[O-]' structure is already forbidden since its O atom doesn't fit any current atomType. --- rmgpy/molecule/group.py | 6 ------ 1 file changed, 6 deletions(-) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 4ecff250aa..ad42098eb3 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -1976,12 +1976,6 @@ def makeSampleMolecule(self): newMolecule.update() - #hard-coded exception for carbonMonoxide with default (but incorrect) charges/lone pairs - #Not the best solution, but because solubility expects this we need to allow it for now - falseCarbonMonoxide = mol.Molecule().fromSMILES("C#[O-]") - if newMolecule.isIsomorphic(falseCarbonMonoxide): - return newMolecule - #Check that the charge of atoms is expected for atom in newMolecule.atoms: if abs(atom.charge) > 0: From ccee9ebf0798cff6b3b80122bd9b070ce231595c Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 22 Nov 2017 21:22:06 -0500 Subject: [PATCH 26/28] Deleted species containing O2sn atomType since it isn't physical from test_data NC chemkin file O2sn is an oxygen atom with 2 lone pairs, 3 single bonds and a negative charge -1 --- .../test_data/chemkin/chemkin_py/NC/chem.inp | 62 ++----------------- .../chemkin_py/NC/species_dictionary.txt | 49 --------------- 2 files changed, 6 insertions(+), 105 deletions(-) diff --git a/rmgpy/test_data/chemkin/chemkin_py/NC/chem.inp b/rmgpy/test_data/chemkin/chemkin_py/NC/chem.inp index f7c257afb3..769021b250 100644 --- a/rmgpy/test_data/chemkin/chemkin_py/NC/chem.inp +++ b/rmgpy/test_data/chemkin/chemkin_py/NC/chem.inp @@ -60,14 +60,8 @@ SPECIES CH3O2(113) CHO3(132) CHNO2(892) - HN2O(1081) - S(1300) - N3O2(1325) - N4O2(1339) - N4O2(1340) - N4O2(1347) - S(2205) - N4O(2849) + HN2O(1081) + N3O2(1325) S(3070) END @@ -376,41 +370,11 @@ HN2O(1081) H 1 N 2 O 1 G100.000 5000.000 917.33 1 2.36527751E+04-1.72120857E+01 5.31574749E+00-3.62532274E-02 7.87771389E-05 3 -7.65151298E-08 2.67072237E-11 2.41252337E+04-2.10430089E+01 4 -S(1300) C 1 H 1 N 3 O 1 G100.000 5000.000 923.66 1 - 5.70624824E+00-8.35784233E-03 5.40055305E-06-9.65624141E-10 5.79824980E-14 2 - 1.69924043E+04-2.21655222E+01 5.19306797E+00-3.89919079E-02 1.08507311E-04 3 --1.13896352E-07 4.10477233E-11 1.84887802E+04-1.21434174E+01 4 - N3O2(1325) N 3 O 2 G100.000 5000.000 921.20 1 3.66266098E+00-1.01794156E-02 5.43489541E-06-9.60407453E-10 5.97144512E-14 2 2.36296752E+04-1.75496657E+01 5.31283450E+00-3.61827865E-02 7.84504020E-05 3 -7.59996131E-08 2.64484883E-11 2.41249615E+04-2.10369343E+01 4 -N4O2(1339) N 4 O 2 G100.000 5000.000 915.58 1 - 5.12737172E+00-1.30690362E-02 8.07042118E-06-1.47560470E-09 9.21415568E-14 2 - 1.20747086E+04-1.13606350E+01 5.81107715E+00-5.51296877E-02 1.40993647E-04 3 --1.44873702E-07 5.19746406E-11 1.35872479E+04-5.65507798E+00 4 - -N4O2(1340) N 4 O 2 G100.000 5000.000 915.58 1 - 5.12737172E+00-1.30690362E-02 8.07042118E-06-1.47560470E-09 9.21415568E-14 2 - 1.20747086E+04-1.13606350E+01 5.81107715E+00-5.51296877E-02 1.40993647E-04 3 --1.44873702E-07 5.19746406E-11 1.35872479E+04-5.65507798E+00 4 - -N4O2(1347) N 4 O 2 G100.000 5000.000 915.58 1 - 5.12737172E+00-1.30690362E-02 8.07042118E-06-1.47560470E-09 9.21415568E-14 2 - 1.20747086E+04-1.13606350E+01 5.81107715E+00-5.51296877E-02 1.40993647E-04 3 --1.44873702E-07 5.19746406E-11 1.35872479E+04-5.65507798E+00 4 - -S(2205) C 1 N 3 O 2 G100.000 5000.000 977.72 1 - 2.39008279E+00 1.45537913E-03-3.70602230E-07 1.46010851E-10-1.60299175E-14 2 - 1.70091483E+04 9.17223913E+00 4.78954612E+00-2.21695091E-02 5.70589158E-05 3 --5.34578466E-08 1.73838985E-11 1.71999360E+04 1.02543414E+00 4 - -N4O(2849) N 4 O 1 G100.000 5000.000 913.27 1 - 5.05427637E+00-1.29479662E-02 8.02526263E-06-1.47860399E-09 9.29419182E-14 2 - 1.21025373E+04-1.09536735E+01 5.81519906E+00-5.52223681E-02 1.41418247E-04 3 --1.45541206E-07 5.23094498E-11 1.35875479E+04-5.66456710E+00 4 - S(3070) C 1 H 2 N 1 O 1 G100.000 5000.000 980.27 1 8.02944667E+00 4.28004390E-03-1.61080994E-06 3.60926636E-10-3.03659544E-14 2 9.46118149E+03-1.71887128E+01 3.41563811E+00 6.06007329E-03 2.17500984E-05 3 @@ -1925,9 +1889,7 @@ HN2O(1081)+CH3O(22)=CH3OH(29)+N2O(38) 8.417e+08 1.345 -0.800 HN2O(1081)+CH3CO(31)=CH3CHO(33)+N2O(38) 1.810e+14 0.000 0.000 -HN2O(1081)+NH(T)(44)=N2O(38)+NH2(40) 3.300e+08 1.500 -0.360 - -N2O(38)+HCN(56)=S(1300) 2.825e+14 -0.365 0.016 +HN2O(1081)+NH(T)(44)=N2O(38)+NH2(40) 3.300e+08 1.500 -0.360 O2(2)+NH(T)(44)=O(4)+HNO(47) 4.600e+05 2.000 6.494 @@ -2008,11 +1970,7 @@ NO(37)+H2CN(55)=HNO(47)+HCN(56) 1.840e+06 1.940 -1.150 CHO2(100)+NO(37)=CO2(11)+HNO(47) 1.400e+04 2.690 -1.610 -HN2O(1081)+NO(37)=N2O(38)+HNO(47) 1.400e+04 2.690 -1.610 - -N2O(38)+N2O(38)=N4O2(1339) 2.386e+13 0.000 0.020 - -N2O(38)+N2O(38)=N4O2(1347) 2.825e+14 -0.365 0.016 +HN2O(1081)+NO(37)=N2O(38)+HNO(47) 1.400e+04 2.690 -1.610 CH(14)+NO(37)=H(3)+NCO(65) 2.000e+13 0.000 0.000 @@ -2031,11 +1989,7 @@ H(3)+NCO(65)=CO(10)+NH(T)(44) 5.200e+13 0.000 0.000 OH(5)+NCO(65)=H(3)+CO(10)+NO(37) 8.300e+12 -0.050 18.032 -NO(37)+N2O(38)=N3O2(1325) 6.101e+05 2.721 11.167 - -N2O(38)+N2O(38)=N4O2(1340) 5.966e+12 0.000 0.020 - -N4O2(1340)=N4O2(1339) 1.636e+03 2.877 34.079 +NO(37)+N2O(38)=N3O2(1325) 6.101e+05 2.721 11.167 OH(5)+CO2(11)=CHO3(132) 1.862e+09 1.015 -1.750 @@ -2267,11 +2221,7 @@ NH(T)(44)+S(3070)=NH2(40)+HNCO(63) 1.639e+11 0.562 -0.135 CO2(11)+NH(T)(44)=CHNO2(892) 2.357e+08 1.529 32.081 -O(4)+HNCO(63)=CHNO2(892) 1.069e+08 1.603 -1.375 - -N2(35)+N2O(38)=N4O(2849) 2.825e+14 -0.365 12.020 - -N2O(38)+NCO(65)=S(2205) 2.825e+14 -0.365 0.016 +O(4)+HNCO(63)=CHNO2(892) 1.069e+08 1.603 -1.375 END diff --git a/rmgpy/test_data/chemkin/chemkin_py/NC/species_dictionary.txt b/rmgpy/test_data/chemkin/chemkin_py/NC/species_dictionary.txt index bce258464a..0e455bc46d 100644 --- a/rmgpy/test_data/chemkin/chemkin_py/NC/species_dictionary.txt +++ b/rmgpy/test_data/chemkin/chemkin_py/NC/species_dictionary.txt @@ -332,35 +332,11 @@ multiplicity 2 3 H u0 p0 c0 {2,S} 4 N u0 p2 c-1 {1,D} -S(1300) -1 O u0 p2 c-1 {2,S} {3,S} {4,S} -2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 N u0 p1 c0 {1,S} {2,D} -4 N u0 p0 c+1 {1,S} {6,T} -5 H u0 p0 c0 {2,S} -6 N u0 p1 c0 {4,T} - HNO(47) 1 N u0 p1 c0 {2,D} {3,S} 2 O u0 p2 c0 {1,D} 3 H u0 p0 c0 {1,S} -N4O2(1339) -1 O u0 p2 c-1 {2,S} {3,S} {4,S} -2 N u0 p0 c+1 {1,S} {3,S} {5,D} -3 N u0 p2 c-1 {1,S} {2,S} -4 N u0 p0 c+1 {1,S} {6,T} -5 O u0 p2 c0 {2,D} -6 N u0 p1 c0 {4,T} - -N4O2(1347) -1 O u0 p2 c-1 {2,S} {3,S} {4,S} -2 N u0 p0 c+1 {1,S} {3,D} {5,S} -3 N u0 p1 c0 {1,S} {2,D} -4 N u0 p0 c+1 {1,S} {6,T} -5 O u0 p3 c-1 {2,S} -6 N u0 p1 c0 {4,T} - NCO(65) multiplicity 2 1 C u0 p0 c0 {2,T} {3,S} @@ -375,14 +351,6 @@ multiplicity 2 4 O u0 p2 c0 {2,D} 5 N u0 p2 c-1 {3,D} -N4O2(1340) -1 O u0 p2 c-1 {2,S} {3,S} {4,S} -2 N u0 p0 c+1 {1,S} {3,S} {5,D} -3 O u0 p2 c0 {1,S} {2,S} -4 N u0 p0 c+1 {1,S} {6,T} -5 N u0 p2 c-1 {2,D} -6 N u0 p1 c0 {4,T} - CHO3(132) multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,D} @@ -423,20 +391,3 @@ multiplicity 3 3 O u1 p2 c0 {1,S} 4 O u1 p2 c0 {1,S} 5 H u0 p0 c0 {2,S} - -N4O(2849) -1 O u0 p2 c-1 {2,S} {3,S} {4,S} -2 N u0 p1 c0 {1,S} {3,D} -3 N u0 p1 c0 {1,S} {2,D} -4 N u0 p0 c+1 {1,S} {5,T} -5 N u0 p1 c0 {4,T} - -S(2205) -multiplicity 2 -1 O u0 p2 c-1 {2,S} {3,S} {4,S} -2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 N u0 p1 c0 {1,S} {2,D} -4 N u0 p0 c+1 {1,S} {6,T} -5 O u1 p2 c0 {2,S} -6 N u0 p1 c0 {4,T} - From 2a27920d086a3956aa8222cf7b4cc75d276422e0 Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 22 Nov 2017 21:24:06 -0500 Subject: [PATCH 27/28] Updated atomTypes throughout the repository --- .../families/Disproportionation/groups.py | 78 ++++--------------- .../families/Disproportionation/rules.py | 29 ++++--- .../Singlet_Val6_to_triplet/groups.py | 16 ++-- .../solvation/groups/abraham.py | 2 +- .../testing_database/thermo/groups/group.py | 8 +- 5 files changed, 47 insertions(+), 86 deletions(-) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py index 1df2c40d61..e6c81aed6f 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py @@ -1212,7 +1212,7 @@ label = "N5_rad", group = """ -1 *1 [N5dc,N5dd,N5tc] u1 +1 *1 [N5dc,N5ddc,N5tc] u1 """, kinetics = None, ) @@ -2391,78 +2391,37 @@ label = "Cds/H2_d_N5rad", group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 [N5dc,N5dd,N5tc] u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 [N5dc,N5ddc,N5tc] u1 {1,D} +3 *4 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 192, - label = "Cds/H2_d_N5drad", - group = -""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N5dc u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 193, - label = "Cds/H2_d_N5ddrad", - group = -""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N5dd u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 194, - label = "Cds/H2_d_N5ddrad/C", - group = -""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N5dd u1 {1,D} {5,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 195, - label = "Cds/H2_d_N5ddrad/O", + label = "Cds/H2_d_N5dcrad", group = """ 1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N5dd u1 {1,D} {5,D} +2 *3 N5dc u1 {1,D} 3 *4 H u0 {1,S} 4 H u0 {1,S} -5 O u0 {2,D} """, kinetics = None, ) entry( - index = 196, - label = "Cds/H2_d_N5ddrad/N", - group = + index = 1050, + label = "Cds/H2_d_N5dcrad/O", + group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N5dd u1 {1,D} {5,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 N u0 {2,D} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N5dc u1 p0 c+1 {1,D} {5,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 O u0 p3 c-1 {2,S} """, kinetics = None, ) @@ -2897,11 +2856,8 @@ L6: Cds/H2_d_Crad L6: Cds/H2_d_N3rad L6: Cds/H2_d_N5rad - L7: Cds/H2_d_N5drad - L7: Cds/H2_d_N5ddrad - L8: Cds/H2_d_N5ddrad/C - L8: Cds/H2_d_N5ddrad/O - L8: Cds/H2_d_N5ddrad/N + L7: Cds/H2_d_N5dcrad + L8: Cds/H2_d_N5dcrad/O L5: Cds/H/NonDe_d_Rrad L5: Cds/H/Deloc_d_Rrad L4: NH_d_Rrad diff --git a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py index b798e2892c..14666afaa7 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py @@ -3307,7 +3307,7 @@ entry( index = 654, - label = "H_rad;Cds/H2_d_N5ddrad/O", + label = "H_rad;Cds/H2_d_N5dcrad/O", kinetics = ArrheniusEP( A = (4.8e+08, 'cm^3/(mol*s)'), n = 1.5, @@ -3318,15 +3318,17 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 (B&D #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 +The reacting structures are CH2=[N.+][O-] + R = [CH]#[N+][O-] + RH +(D&B #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) entry( index = 655, - label = "O_pri_rad;Cds/H2_d_N5ddrad/O", + label = "O_pri_rad;Cds/H2_d_N5dcrad/O", kinetics = ArrheniusEP( A = (2.4e+06, 'cm^3/(mol*s)'), n = 2, @@ -3337,15 +3339,16 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O (B&D #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O +(D&B #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) entry( index = 656, - label = "C_methyl;Cds/H2_d_N5ddrad/O", + label = "C_methyl;Cds/H2_d_N5dcrad/O", kinetics = ArrheniusEP( A = (1.6e+06, 'cm^3/(mol*s)'), n = 1.87, @@ -3356,15 +3359,16 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 (B&D #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 +(D&B #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) entry( index = 657, - label = "NH2_rad;Cds/H2_d_N5ddrad/O", + label = "NH2_rad;Cds/H2_d_N5dcrad/O", kinetics = ArrheniusEP( A = (1.8e+06, 'cm^3/(mol*s)'), n = 1.94, @@ -3375,9 +3379,10 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 (B&D #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 +(D&B #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/groups.py index 3f2e7e2dec..6043142957 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/groups.py @@ -25,8 +25,8 @@ label = "singlet", group = """ -1 *1 [Od,Sd] u0 p2 c0 {2,D} -2 *2 [Od,Sd] u0 p2 c0 {1,D} +1 *1 [O2d,S2d] u0 p2 c0 {2,D} +2 *2 [O2d,S2d] u0 p2 c0 {1,D} """, kinetics = None, ) @@ -36,8 +36,8 @@ label = "O2", group = """ -1 *1 Od u0 p2 c0 {2,D} -2 *2 Od u0 p2 c0 {1,D} +1 *1 O2d u0 p2 c0 {2,D} +2 *2 O2d u0 p2 c0 {1,D} """, kinetics = None, ) @@ -47,8 +47,8 @@ label = "S2", group = """ -1 *1 Sd u0 p2 c0 {2,D} -2 *2 Sd u0 p2 c0 {1,D} +1 *1 S2d u0 p2 c0 {2,D} +2 *2 S2d u0 p2 c0 {1,D} """, kinetics = None, ) @@ -58,8 +58,8 @@ label = "SO", group = """ -1 *1 Sd u0 p2 c0 {2,D} -2 *2 Od u0 p2 c0 {1,D} +1 *1 S2d u0 p2 c0 {2,D} +2 *2 O2d u0 p2 c0 {1,D} """, kinetics = None, ) diff --git a/rmgpy/test_data/testing_database/solvation/groups/abraham.py b/rmgpy/test_data/testing_database/solvation/groups/abraham.py index 5f21250523..32a537c509 100644 --- a/rmgpy/test_data/testing_database/solvation/groups/abraham.py +++ b/rmgpy/test_data/testing_database/solvation/groups/abraham.py @@ -62,7 +62,7 @@ label = "O", group = """ -1 * [O2s,O2d,O2tc] u0 +1 * [O2s,O2d] u0 """, solute = None, shortDesc = u"""""", diff --git a/rmgpy/test_data/testing_database/thermo/groups/group.py b/rmgpy/test_data/testing_database/thermo/groups/group.py index 9dcccd9742..d12137748b 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/group.py +++ b/rmgpy/test_data/testing_database/thermo/groups/group.py @@ -42994,7 +42994,7 @@ label = "N", group = """ -1 * [N1dc,N3s,N3d,N3t,N5sc,N5dc,N5dd,N5tc] u0 +1 * [N1dc,N3s,N3d,N3t,N5sc,N5dc,N5ddc,N5tc] u0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -44311,10 +44311,10 @@ entry( index = 1918, - label = "N5dd", + label = "N5ddc", group = """ -1 * N5dd u0 +1 * N5ddc u0 """, thermo = None, shortDesc = u"""""", @@ -46380,7 +46380,7 @@ L4: N5dc-OdOsCd L4: N5dc-OdOsOs L4: N5dc-OdOsN3s - L3: N5dd + L3: N5ddc """ ) From 4e170601e99ead21b6c07018201dfad5f35a5f6c Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 1 Dec 2017 10:31:07 -0500 Subject: [PATCH 28/28] Added N and S atoms to reaction.pairs determination by similarity --- rmgpy/reaction.py | 33 +++++++++++++++++++-------------- 1 file changed, 19 insertions(+), 14 deletions(-) diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index 894421dfba..f58842c984 100755 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -894,41 +894,46 @@ def generatePairs(self): There are a number of ways of determining the correct pairing for bimolecular reactions. Here we try a simple similarity analysis by comparing - the number of heavy atoms (carbons and oxygens at the moment). This should + the number of heavy atoms (C/O/N/S at the moment). This should work most of the time, but a more rigorous algorithm may be needed for some cases. """ self.pairs = [] - + if len(self.reactants) == 1 or len(self.products) == 1: # Pair each reactant with each product for reactant in self.reactants: for product in self.products: self.pairs.append((reactant, product)) - else: - + else: # this is the bimolecular case reactants = self.reactants[:] products = self.products[:] + + reactantCarbons = [sum([1 for atom in reactant.molecule[0].atoms if atom.isCarbon()]) for reactant in reactants] + productCarbons = [sum([1 for atom in product.molecule[0].atoms if atom.isCarbon()]) for product in products ] + reactantOxygens = [sum([1 for atom in reactant.molecule[0].atoms if atom.isOxygen()]) for reactant in reactants] + productOxygens = [sum([1 for atom in product.molecule[0].atoms if atom.isOxygen()]) for product in products ] + reactantNitrogens = [sum([1 for atom in reactant.molecule[0].atoms if atom.isNitrogen()]) for reactant in reactants] + productNitrogens = [sum([1 for atom in product.molecule[0].atoms if atom.isNitrogen()]) for product in products ] + reactantSulfurs = [sum([1 for atom in reactant.molecule[0].atoms if atom.isSulfur()]) for reactant in reactants] + productSulfurs = [sum([1 for atom in product.molecule[0].atoms if atom.isSulfur()]) for product in products ] - reactantCarbons = [sum([1 for atom in reactant.molecule[0].atoms if atom.isCarbon()]) for reactant in reactants] - productCarbons = [sum([1 for atom in product.molecule[0].atoms if atom.isCarbon()]) for product in products ] - reactantOxygens = [sum([1 for atom in reactant.molecule[0].atoms if atom.isOxygen()]) for reactant in reactants] - productOxygens = [sum([1 for atom in product.molecule[0].atoms if atom.isOxygen()]) for product in products ] - - # Sort the reactants and products by carbon number, then by oxygen number - reactants = [(carbon, oxygen, reactant) for carbon, oxygen, reactant in zip(reactantCarbons,reactantOxygens,reactants)] + # Sort the reactants and products by C/O/N/S numbers + reactants = [(carbon, oxygen, nitrogen, sulfur, reactant) for carbon, oxygen, nitrogen, sulfur, reactant + in zip(reactantCarbons,reactantOxygens,reactantNitrogens,reactantSulfurs,reactants)] reactants.sort() - products = [(carbon, oxygen, product) for carbon, oxygen, product in zip(productCarbons,productOxygens,products)] + products = [(carbon, oxygen, nitrogen, sulfur, product) for carbon, oxygen, nitrogen, sulfur, product + in zip(productCarbons,productOxygens,productNitrogens,productSulfurs,products)] products.sort() while len(reactants) > 1 and len(products) > 1: - self.pairs.append((reactants[-1][2], products[-1][2])) + self.pairs.append((reactants[-1][4], products[-1][4])) reactants.pop() products.pop() for reactant in reactants: for product in products: - self.pairs.append((reactant[2], product[2])) + self.pairs.append((reactant[4], product[4])) def draw(self, path): """