diff --git a/.travis.yml b/.travis.yml index 424dcfcd50..46b6630ef0 100644 --- a/.travis.yml +++ b/.travis.yml @@ -28,7 +28,9 @@ before_install: - conda update --yes conda - cd .. - git clone https://github.com/ReactionMechanismGenerator/RMG-database.git - - cd RMG-Py + - cd RMG-database + - git checkout sulfur + - cd ../RMG-Py install: - conda env create -f environment_linux.yml 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/thermo.py b/rmgpy/data/thermo.py index 54bdb00e63..de2e562ac1 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -1742,6 +1742,7 @@ def __addGroupThermoData(self, thermoData, database, molecule, atom): 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 diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index fa31a6008e..2b58992693 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -223,6 +223,15 @@ 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 +- S4tc is sulfur with valence=4 with one triple bond and charged +- S2sp is sulfur with valence=2 with only single bonds and charged positively +- S2sn is similar to S2sp, only charged negatively +- Oa is atomic oxygen, i.e., a closed shell atom """ atomTypes = {} @@ -236,7 +245,7 @@ def getFeatures(self): 'O','Os','Od','Oa','Ot', 'Ne', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', - 'S','Ss','Sd','Sa','St', + 'S','S0s','Sa','S2s','S2sp','S2sn','S2d','S2dc','S4s','S4sc','S4d','S4dc','S4b','S4dd','S4t','S4tc','S6s','S6d','S6dc','S6dd','S6ddc','S6ddd','S6t','S6td','S6tt', 'Cl','Ar'] ) atomTypes['R!H'] = AtomType(label='R!H', generic=['R'], specific=[ @@ -247,7 +256,7 @@ def getFeatures(self): 'O','Os','Od','Oa','Ot', 'Ne', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', - 'S','Ss','Sd','Sa','St', + 'S','S0s','Sa','S2s','S2sp','S2sn','S2d','S2dc','S4s','S4sc','S4d','S4dc','S4b','S4dd','S4t','S4tc','S6s','S6d','S6dc','S6dd','S6ddc','S6ddd','S6t','S6td','S6tt', 'Cl','Ar']) atomTypes['Val4'] = AtomType(label='Val4', generic=['R','R!H'], specific=[ @@ -259,7 +268,7 @@ def getFeatures(self): atomTypes['Val6'] = AtomType(label='Val6', generic=['R','R!H'], specific=[ 'O','Os','Od','Oa','Ot', - 'S','Ss','Sd','Sa', 'St']) + 'S','S0s','Sa','S2s','S2sp','S2sn','S2d','S2dc','S4s','S4sc','S4d','S4dc','S4b','S4dd','S4t','S4tc','S6s','S6d','S6dc','S6dd','S6ddc','S6ddd','S6t','S6td','S6tt']) atomTypes['Val7'] = AtomType(label='Val7', generic=['R','R!H'], specific=[ 'Cl']) @@ -356,15 +365,80 @@ def getFeatures(self): 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['S' ] = AtomType('S', generic=['R','R!H','Val6'], specific=['S0s','Sa','S2s','S2sp','S2sn','S2d','S2dc','S4s','S4sc','S4d','S4dc','S4b','S4dd','S4t','S4tc','S6s','S6d','S6dc','S6dd','S6ddc','S6ddd','S6t','S6td','S6tt'], + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[]) +atomTypes['S0s' ] = AtomType('S0s', generic=['R','R!H','S','Val6'], specific=[], + single=[1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[3]) +# examples for S0s: [S-][S+], S3 {[S-][S+]=S} 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=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[3]) +# examples for Sa: atomic sulfur (closed shell) +atomTypes['S2s' ] = AtomType('S2s', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2]) +# examples for S2s: [S], [SH], S {H2S}, [S][S], SS {H2S2}, SSC, CSSC, SO {HSOH}... +atomTypes['S2sp'] = AtomType('S2sp', generic=['R','R!H','S','Val6'], specific=[], + single=[1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2]) +# examples for S2sp: [S-][S+] +atomTypes['S2sn'] = AtomType('S2sn', generic=['R','R!H','S','Val6'], specific=[], + single=[3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2]) +# examples for S2sn: N#[N+][S-](O)O +atomTypes['S2d' ] = AtomType('S2d', generic=['R','R!H','S','Val6'], specific=[], + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2]) +# 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=[1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2]) +# examples for S2d: S=S, C=S, S=O, S=N, S=C=S, S=C=O, S=C=S... +atomTypes['S4s' ] = AtomType('S4s', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1]) +# examples for S4s: H4S, SH3CH3... +atomTypes['S4sc'] = AtomType('S4sc', generic=['R','R!H','S','Val6'], specific=[], + single=[3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1]) +# examples for S4sc: CS[S+]([O-])C +atomTypes['S4d' ] = AtomType('S4d', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1]) +# examples for S4d: O=S(O)O {Sulfurous acid} +atomTypes['S4dc'] = AtomType('S4dc', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1]) +# examples for S4dc: [CH2-][S+]=C {where the [CH2-] has a lone pair}, [O-][S+]=C, [NH-][S+]=C {where the [NH-] has two lone pairs}, [O-][S+]=O {two of the tree resonance structures of SO2, Adjlist: 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}} +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]) +# examples for S4b: Thiophene, Benzothiophene, Benzo[c]thiophene, Thiazole, Benzothiazole... +atomTypes['S4dd'] = AtomType('S4dd', generic=['R','R!H','S','Val6'], specific=[], + single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1]) +# examples for S4dd: O=S=O +atomTypes['S4t' ] = AtomType('S4t', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[1]) +# examples for S4t: C#S, C#SO, C#[S] +atomTypes['S4tc'] = AtomType('S4tc', generic=['R','R!H','S','Val6'], specific=[], + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[1]) +# examples for S4tc: [C-]#[S+] +atomTypes['S6s' ] = AtomType('S6s', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2,3,4,5,6], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0]) +# examples for S6s: H6S, F6S +atomTypes['S6d' ] = AtomType('S6d', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2,3,4], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0]) +# examples for S6d: [SH4]=O, SF4=O, [SH4]=C, C[SH3]=C... +atomTypes['S6dc'] = AtomType('S6dc', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2,3], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0]) +# examples for S6dc: O=[S+2]([O-])[O-], [CH-]=[SH3+], [CH-]=[SH2+]O, [CH-][SH2+] +atomTypes['S6dd'] = AtomType('S6dd', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[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['S6ddc'] = AtomType('S6ddc', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0]) +# examples for S6ddc: O=[S+](=O)[O-] +atomTypes['S6ddd'] = AtomType('S6ddd', generic=['R','R!H','S','Val6'], specific=[], + single=[0], allDouble=[3], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0]) +# examples for S6ddd: O=S(=O)(=O) +atomTypes['S6t' ] = AtomType('S6t', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[0]) +# examples for S6t: H3S#N +atomTypes['S6td' ] = AtomType('S6td', generic=['R','R!H','S','Val6'], specific=[], + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[0]) +# examples for S6td: HS(=O)#N +atomTypes['S6tt' ] = AtomType('S6tt', generic=['R','R!H','S','Val6'], specific=[], + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[2], benzene=[0], lonePairs=[0]) +# examples for S6tt: N#S#N atomTypes['Cl' ] = AtomType('Cl', generic=['R','R!H','Val7'], specific=[]) @@ -426,10 +500,30 @@ 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['S0s' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=['Sa'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['S2s']) +atomTypes['Sa' ].setActions(incrementBond=[], decrementBond=[], formBond=['S0s'], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['S2s']) +atomTypes['S2s' ].setActions(incrementBond=['S2d'], decrementBond=[], formBond=['S2s','S2sp'],breakBond=['S2s'], incrementRadical=['S2s'], decrementRadical=['S2s'], incrementLonePair=['Sa','S0s'],decrementLonePair=['S4s','S4sc']) +atomTypes['S2sp'].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=['S2s'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['S4sc']) +atomTypes['S2sn'].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=['S2s'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['S4sc']) +atomTypes['S2d' ].setActions(incrementBond=['S4t','S4tc'], decrementBond=['S2s'], formBond=['S2d'], breakBond=['S2d'], incrementRadical=['S2d'], decrementRadical=['S2d'], incrementLonePair=[], decrementLonePair=['S4dc','S4d']) +atomTypes['S2dc'].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=['S2d'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S4s' ].setActions(incrementBond=['S4d','S4dc'], decrementBond=[], formBond=['S4s'], breakBond=['S4s'], incrementRadical=['S4s'], decrementRadical=['S4s'], incrementLonePair=['S2s'], decrementLonePair=['S6s']) +atomTypes['S4sc'].setActions(incrementBond=['S4d','S4dc'], decrementBond=[], formBond=['S4s','S4sc'],breakBond=['S4sc'], incrementRadical=['S4sc'], decrementRadical=['S4sc'], incrementLonePair=['S2s','S2sp'],decrementLonePair=['S6s']) +atomTypes['S4d' ].setActions(incrementBond=['S4dd','S4t','S4tc'],decrementBond=['S4s','S4sc'],formBond=['S4dc','S4d'],breakBond=['S4d','S4dc'],incrementRadical=['S4d'], decrementRadical=['S4d'], incrementLonePair=['S2d'], decrementLonePair=['S6d']) +atomTypes['S4dc'].setActions(incrementBond=['S4dd'], decrementBond=['S4sc'], formBond=['S4d'], breakBond=['S4d'], incrementRadical=[], decrementRadical=[], incrementLonePair=['S2d'], decrementLonePair=['S6d']) +atomTypes['S4b' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S4dd'].setActions(incrementBond=[], 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=[], decrementLonePair=['S6t']) +atomTypes['S4tc'].setActions(incrementBond=[], decrementBond=['S4d'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S6s' ].setActions(incrementBond=['S6dc'], decrementBond=[], formBond=['S6s'], breakBond=['S6s'], incrementRadical=['S6s'], decrementRadical=['S6s'], incrementLonePair=['S4s','S4sc'],decrementLonePair=[]) +atomTypes['S6d' ].setActions(incrementBond=['S6dd','S6t'], decrementBond=['S6s'], formBond=['S6d'], breakBond=['S6d'], incrementRadical=['S6d'], decrementRadical=['S6d'], incrementLonePair=['S4d'],decrementLonePair=[]) +atomTypes['S6dc'].setActions(incrementBond=['S6ddc'], decrementBond=[], formBond=['S6d'], breakBond=['S6d'], incrementRadical=['S6dc'], decrementRadical=['S6dc'], incrementLonePair=['S4d','S4dc'],decrementLonePair=[]) +atomTypes['S6dd'].setActions(incrementBond=['S6ddd','S6td'], decrementBond=['S6d','S6dc'], formBond=['S6dd','S6ddc'],breakBond=['S6dd'], incrementRadical=['S6dd'], decrementRadical=['S6dd'], incrementLonePair=['S4dd'],decrementLonePair=[]) +atomTypes['S6ddc'].setActions(incrementBond=['S6ddd'], decrementBond=['S6dc'], formBond=[], breakBond=['S6dd'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S6ddd'].setActions(incrementBond=[], decrementBond=['S6dd','S6ddc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S6t' ].setActions(incrementBond=['S6td'], decrementBond=['S6d'], formBond=['S6t'], breakBond=['S6t'], incrementRadical=['S6t'], decrementRadical=['S6t'], incrementLonePair=['S4t'], decrementLonePair=[]) +atomTypes['S6td'].setActions(incrementBond=['S6tt'], decrementBond=['S6t','S6dd'], formBond=['S6td'], breakBond=['S6td'], incrementRadical=['S6td'], decrementRadical=['S6td'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['S6tt'].setActions(incrementBond=[], decrementBond=['S6td'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['Cl' ].setActions(incrementBond=[], decrementBond=['Cl'], formBond=['Cl'], breakBond=['Cl'], incrementRadical=['Cl'], decrementRadical=['Cl'], incrementLonePair=[], decrementLonePair=[]) diff --git a/rmgpy/molecule/atomtypeTest.py b/rmgpy/molecule/atomtypeTest.py index 85a276a525..34b9b4e6c1 100644 --- a/rmgpy/molecule/atomtypeTest.py +++ b/rmgpy/molecule/atomtypeTest.py @@ -182,31 +182,140 @@ 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 O u0 p3 c-1 {2,S} + 2 S u0 p0 c+2 {1,S} {3,S} {4,D} + 3 O u0 p3 c-1 {2,S} + 4 O u0 p2 c0 {2,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.mol22 = Molecule().fromAdjacencyList('''1 N u0 p2 c-1 {2,S} {3,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.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}''') + + def atomType(self, mol, atomID): atom = mol.atoms[atomID] type = getAtomType(atom, mol.getBonds(atom)) @@ -237,10 +346,10 @@ 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.mol40, 3), 'N1sc') + self.assertEqual(self.atomType(self.mol41, 0), 'N1s') self.assertEqual(self.atomType(self.mol5, 3), 'N1d') - self.assertEqual(self.atomType(self.mol22, 0), 'N2s') + self.assertEqual(self.atomType(self.mol39, 0), 'N2s') self.assertEqual(self.atomType(self.mol9, 0), 'N3s') self.assertEqual(self.atomType(self.mol10, 0), 'N3s') self.assertEqual(self.atomType(self.mol11, 0), 'N3s') @@ -252,6 +361,7 @@ def testNitrogenTypes(self): 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.mol39, 2), 'N5t') self.assertEqual(self.atomType(self.mol18, 0), 'N5b') def testOxygenTypes(self): @@ -276,9 +386,31 @@ 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.mol21, 0), 'S0s') + self.assertEqual(self.atomType(self.mol22, 0), 'Sa') + self.assertEqual(self.atomType(self.mol23, 0), 'S2s') + #self.assertEqual(self.atomType(self.mol21, 1), 'S2sp') + #self.assertEqual(self.atomType(self.mol42, 2), 'S2sn') + self.assertEqual(self.atomType(self.mol19, 1), 'S2d') + #self.assertEqual(self.atomType(self.mol24, 1), 'S2dc') + 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.mol26, 1), 'S4dc') + #self.assertEqual(self.atomType(self.mol27, 0), 'S4b') # RMG correctly can't represent heteroatoms in aromatics. See RMG-Py issue #982 + self.assertEqual(self.atomType(self.mol28, 1), 'S4dd') + self.assertEqual(self.atomType(self.mol38, 1), 'S4dd') + self.assertEqual(self.atomType(self.mol28, 4), 'S4t') + #self.assertEqual(self.atomType(self.mol29, 1), 'S4tc') + self.assertEqual(self.atomType(self.mol28, 5), 'S6s') + self.assertEqual(self.atomType(self.mol30, 0), 'S6d') + #self.assertEqual(self.atomType(self.mol31, 1), 'S6dc') + self.assertEqual(self.atomType(self.mol32, 1), 'S6dd') + #self.assertEqual(self.atomType(self.mol33, 1), 'S6ddc') + self.assertEqual(self.atomType(self.mol34, 1), 'S6ddd') + self.assertEqual(self.atomType(self.mol35, 0), 'S6t') + self.assertEqual(self.atomType(self.mol36, 0), 'S6td') + self.assertEqual(self.atomType(self.mol37, 1), 'S6tt') def testOtherTypes(self): """ @@ -292,3 +424,4 @@ def testOtherTypes(self): if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) + diff --git a/rmgpy/molecule/atomtypedatabase.py b/rmgpy/molecule/atomtypedatabase.py index bdd48dc0ff..cda3e3f891 100644 --- a/rmgpy/molecule/atomtypedatabase.py +++ b/rmgpy/molecule/atomtypedatabase.py @@ -79,7 +79,8 @@ def create_atom_types(): #bivalent: bivalent = [] for type in [Xs, Xd]: - bivalent.extend(create_types(type, ['O', 'S'])) + #bivalent.extend(create_types(type, ['O', 'S'])) + bivalent.extend(create_types(type, ['O'])) for at in bivalent: at.lp = 2 diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 1926a62c88..b32530a125 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -1383,7 +1383,7 @@ 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 Od/S2d ligand to CO or CS atomtypes if they are not already there. Returns a 'True' if the group was modified otherwise returns 'False' """ @@ -1408,7 +1408,7 @@ def addExplicitLigands(self): if self.atoms[atomIndex].atomType[0] is atomTypes['CO']: atomtypes = ['Od'] elif self.atoms[atomIndex].atomType[0] is atomTypes['CS']: - atomtypes = ['Sd'] + atomtypes = ['S2d'] self.createAndConnectAtom(atomtypes, self.atoms[atomIndex], [2]) return modified @@ -1418,7 +1418,7 @@ 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 Od/S2d ligands. Other functions can be added as necessary Returns a 'True' if the group was modified otherwise returns 'False' """ diff --git a/rmgpy/molecule/pathfinder.pxd b/rmgpy/molecule/pathfinder.pxd index 9a816884b7..2d1de34aea 100644 --- a/rmgpy/molecule/pathfinder.pxd +++ b/rmgpy/molecule/pathfinder.pxd @@ -19,6 +19,8 @@ cpdef dict compute_atom_distance(list atom_indices, Molecule mol) cpdef list findAllDelocalizationPaths(Atom atom1) -cpdef list findAllDelocalizationPathsLonePairRadical(Atom atom1) +cpdef list findAllDelocalizationPathsLonePairRadicalCharge(Atom atom1) + +cpdef list findAllDelocalizationPathsLonePairRadicalDoubleBond(Atom atom1) cpdef list findAllDelocalizationPathsN5dd_N5ts(Atom atom1) diff --git a/rmgpy/molecule/pathfinder.py b/rmgpy/molecule/pathfinder.py index 87002ccbcf..40e5a51167 100644 --- a/rmgpy/molecule/pathfinder.py +++ b/rmgpy/molecule/pathfinder.py @@ -260,7 +260,7 @@ def findAllDelocalizationPaths(atom1): paths.append([atom1, atom2, atom3, bond12, bond23]) return paths -def findAllDelocalizationPathsLonePairRadical(atom1): +def findAllDelocalizationPathsLonePairRadicalCharge(atom1): """ Find all the delocalization paths of lone electron pairs next to the radical center indicated by `atom1`. Used to generate resonance isomers. @@ -271,9 +271,8 @@ def findAllDelocalizationPathsLonePairRadical(atom1): # No paths if atom1 is not a radical if atom1.radicalElectrons <= 0: return [] - - # In a first step we only consider nitrogen and oxygen atoms as possible radical centers - if not ((atom1.lonePairs == 0 and atom1.isNitrogen()) or(atom1.lonePairs == 2 and atom1.isOxygen())): + # In a first step we only consider nitrogen, sulfur and oxygen atoms as possible radical centers + if not ((atom1.lonePairs == 0 and atom1.isNitrogen()) or(atom1.lonePairs == 2 and atom1.isOxygen()) or (atom1.lonePairs <= 1 and atom1.isSulfur())): return [] # Find all delocalization paths @@ -282,11 +281,50 @@ def findAllDelocalizationPathsLonePairRadical(atom1): # Only single bonds are considered if bond12.isSingle(): # Neighboring atom must posses a lone electron pair to loose it - if ((atom2.lonePairs == 1 and atom2.isNitrogen()) or (atom2.lonePairs == 3 and atom2.isOxygen())) and (atom2.radicalElectrons == 0): + if ((atom2.lonePairs == 1 and atom2.isNitrogen()) or (atom2.lonePairs == 3 and atom2.isOxygen()) or (atom2.lonePairs == 2 and atom2.isSulfur())) and (atom2.radicalElectrons == 0): paths.append([atom1, atom2]) return paths +def findAllDelocalizationPathsLonePairRadicalDoubleBond(atom1): + """ + Find all the delocalization paths of lone electron pairs next to the radical center indicated + by `atom1`. Used to generate resonance isomers. + """ + cython.declare(paths=list) + cython.declare(atom2=Atom, bond12=Bond) + + # No paths if atom1 is not a radical + if atom1.radicalElectrons <= 0: + return [] + if atom1.charge != 0: + return [] + + # Find all delocalization paths + #radical splits a lone pair on a sulfur atom + paths = [] + for atom2, bond12 in atom1.edges.items(): + if atom2.charge != 0: + continue + # Only single bonds are considered + if bond12.isSingle(): + if (atom2.lonePairs >= 1 and atom2.isSulfur()) and (atom2.radicalElectrons == 0): + paths.append([atom1, atom2, bond12, 1]) + + #sulfur radical resonates to form a lone pair and radical on the adjacent atom + #only consider sulfur radicals that have less than 2 lone pairs (i.e. can form another lone pair) + if not (atom1.lonePairs <= 1 and atom1.isSulfur()): + return paths + + #cycle through adjacent atoms until you find one that is not a radical itself and connected to atom1 by a double or triple bond + for atom2, bond12 in atom1.edges.items(): + if atom2.charge != 0: + continue + if bond12.isDouble() or bond12.isTriple(): + if atom2.radicalElectrons == 0: + paths.append([atom1, atom2, bond12, 2]) + return paths + def findAllDelocalizationPathsN5dd_N5ts(atom1): """ Find all the resonance structures of nitrogen atoms with two double bonds (N5dd) diff --git a/rmgpy/molecule/resonance.pxd b/rmgpy/molecule/resonance.pxd index 3bb51ba9a7..a503d39504 100644 --- a/rmgpy/molecule/resonance.pxd +++ b/rmgpy/molecule/resonance.pxd @@ -11,7 +11,9 @@ cpdef list _generateResonanceStructures(list molList, list methodList, bint keep cpdef list generateAdjacentResonanceStructures(Molecule mol) -cpdef list generateLonePairRadicalResonanceStructures(Molecule mol) +cpdef list generateLonePairRadicalResonanceChargeStructures(Molecule mol) + +cpdef list generateLonePairRadicalResonanceDoubleBondStructures(Molecule mol) cpdef list generateN5dd_N5tsResonanceStructures(Molecule mol) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 1bc5881cab..c5032b5875 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -71,7 +71,8 @@ def populateResonanceAlgorithms(features=None): if features is None: methodList = [ generateAdjacentResonanceStructures, - generateLonePairRadicalResonanceStructures, + generateLonePairRadicalResonanceChargeStructures, + generateLonePairRadicalResonanceDoubleBondStructures, generateN5dd_N5tsResonanceStructures, generateAromaticResonanceStructures, generateKekuleStructure, @@ -87,7 +88,9 @@ def populateResonanceAlgorithms(features=None): if features['hasNitrogen']: methodList.append(generateN5dd_N5tsResonanceStructures) if features['hasLonePairs']: - methodList.append(generateLonePairRadicalResonanceStructures) + methodList.append(generateLonePairRadicalResonanceChargeStructures) + if features['hasLonePairs']: + methodList.append(generateLonePairRadicalResonanceDoubleBondStructures) return methodList @@ -106,6 +109,7 @@ def analyzeMolecule(mol): 'isArylRadical': False, 'hasNitrogen': False, 'hasOxygen': False, + 'hasSulfur': False, 'hasLonePairs': False, } @@ -122,6 +126,8 @@ def analyzeMolecule(mol): features['hasNitrogen'] = True if atom.isOxygen(): features['hasOxygen'] = True + if atom.isSulfur(): + features['hasSulfur'] = True if atom.lonePairs > 0: features['hasLonePairs'] = True @@ -301,7 +307,7 @@ def generateAdjacentResonanceStructures(mol): return isomers -def generateLonePairRadicalResonanceStructures(mol): +def generateLonePairRadicalResonanceChargeStructures(mol): """ Generate all of the resonance structures formed by lone electron pair - radical shifts. """ @@ -315,7 +321,7 @@ def generateLonePairRadicalResonanceStructures(mol): if mol.isRadical(): # Iterate over radicals in structure for atom in mol.vertices: - paths = pathfinder.findAllDelocalizationPathsLonePairRadical(atom) + paths = pathfinder.findAllDelocalizationPathsLonePairRadicalCharge(atom) for atom1, atom2 in paths: # Adjust to (potentially) new resonance isomer atom1.decrementRadical() @@ -348,6 +354,85 @@ def generateLonePairRadicalResonanceStructures(mol): return isomers +def generateLonePairRadicalResonanceDoubleBondStructures(mol): + """ + Generate all of the resonance structures formed by lone electron pair - radical shifts. + """ + cython.declare(isomers=list, paths=list, index=cython.int, isomer=Molecule) + cython.declare(atom=Atom, atom1=Atom, atom2=Atom) + cython.declare(v1=Vertex, v2=Vertex) + + isomers = [] + + # Radicals + if mol.isRadical(): + # Iterate over radicals in structure + for atom in mol.vertices: + paths = pathfinder.findAllDelocalizationPathsLonePairRadicalDoubleBond(atom) + for atom1, atom2, bond12, direction in paths: + #a radical adjacent to a sulfur atom forms a higher order bond and moves the radical electron to the sulfur + if direction == 1: + # Adjust to (potentially) new resonance isomer + atom1.decrementRadical() + atom2.incrementRadical() + atom2.decrementLonePairs() + bond12.incrementOrder() + atom1.updateCharge() + atom2.updateCharge() + # Make a copy of isomer + isomer = mol.copy(deep=True) + # Also copy the connectivity values, since they are the same + # for all resonance forms + for index in range(len(mol.vertices)): + v1 = mol.vertices[index] + v2 = isomer.vertices[index] + v2.connectivity1 = v1.connectivity1 + v2.connectivity2 = v1.connectivity2 + v2.connectivity3 = v1.connectivity3 + v2.sortingLabel = v1.sortingLabel + # Restore current isomer + atom1.incrementRadical() + atom2.decrementRadical() + atom2.incrementLonePairs() + bond12.decrementOrder() + atom1.updateCharge() + atom2.updateCharge() + # Append to isomer list if unique + isomer.updateAtomTypes(logSpecies=False) + isomers.append(isomer) + #now adsorb an electron from an adjacent double or triple bond to a sulfur into a lone pair + elif direction == 2: + # Adjust to (potentially) new resonance isomer + atom1.decrementRadical() + atom2.incrementRadical() + atom1.incrementLonePairs() + bond12.decrementOrder() + atom1.updateCharge() + atom2.updateCharge() + # Make a copy of isomer + isomer = mol.copy(deep=True) + # Also copy the connectivity values, since they are the same + # for all resonance forms + for index in range(len(mol.vertices)): + v1 = mol.vertices[index] + v2 = isomer.vertices[index] + v2.connectivity1 = v1.connectivity1 + v2.connectivity2 = v1.connectivity2 + v2.connectivity3 = v1.connectivity3 + v2.sortingLabel = v1.sortingLabel + # Restore current isomer + atom1.incrementRadical() + atom2.decrementRadical() + atom1.decrementLonePairs() + bond12.incrementOrder() + atom1.updateCharge() + atom2.updateCharge() + # Append to isomer list if unique + isomer.updateAtomTypes(logSpecies=False) + isomers.append(isomer) + return isomers + + def generateN5dd_N5tsResonanceStructures(mol): """ Generate all of the resonance structures formed by shifts between N5dd and N5ts. 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..01248bdbda 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 @@ -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, ) diff --git a/rmgpy/test_data/testing_database/thermo/groups/group.py b/rmgpy/test_data/testing_database/thermo/groups/group.py index eebf0fb3fe..f7c4823389 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/group.py +++ b/rmgpy/test_data/testing_database/thermo/groups/group.py @@ -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'), @@ -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'), @@ -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'), @@ -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'), @@ -1059,7 +1059,7 @@ """ 1 * Cdd u0 {2,D} {3,D} 2 Od u0 {1,D} -3 Sd 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'), @@ -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, @@ -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"""""", @@ -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, @@ -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"""""", @@ -1687,7 +1687,7 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} """, thermo = ThermoData( @@ -1735,7 +1735,7 @@ """ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 Cs u0 {1,S} """, thermo = ThermoData( @@ -1759,7 +1759,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 Od u0 {1,D} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, 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"""""", @@ -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} """, @@ -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"""""", @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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'), @@ -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"""""", @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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, @@ -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"""""", @@ -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} """, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -11562,7 +11562,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Os u0 {1,S} 4 H u0 {1,S} """, @@ -11585,7 +11585,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Os u0 {1,S} 4 Cs u0 {1,S} """, @@ -11608,7 +11608,7 @@ group = """ 1 * CS u0 {2,D} {3,S} {4,S} -2 Sd u0 {1,D} +2 S2d u0 {1,D} 3 Os u0 {1,S} 4 Os u0 {1,S} """, @@ -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'), @@ -12857,7 +12857,7 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Os u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12882,7 +12882,7 @@ 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} +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( @@ -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"""""", @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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, @@ -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} """, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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, @@ -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} """, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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, @@ -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} """, @@ -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} @@ -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"""""", @@ -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, @@ -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} """, @@ -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"""""", @@ -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, @@ -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} """, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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, @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -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"""""", @@ -34119,7 +34119,7 @@ 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} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34138,7 +34138,7 @@ 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} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = ThermoData( @@ -34162,7 +34162,7 @@ 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} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34181,7 +34181,7 @@ 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} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34200,7 +34200,7 @@ 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} +4 S2s u0 {1,S} 5 H u0 {1,S} """, thermo = None, @@ -34220,7 +34220,7 @@ 2 C u0 {1,S} 3 C u0 {1,S} 4 Os u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -34239,7 +34239,7 @@ 2 Cs u0 {1,S} 3 Cs u0 {1,S} 4 Os u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -34263,7 +34263,7 @@ 2 C u0 {1,S} 3 Os u0 {1,S} 4 Os u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = u'Cs-CsOsOsSs', shortDesc = u"""""", @@ -34282,7 +34282,7 @@ 2 Cs u0 {1,S} 3 Os u0 {1,S} 4 Os u0 {1,S} -5 Ss u0 {1,S} +5 S2s u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -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'), @@ -41564,7 +41564,7 @@ 1 * Os 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'), @@ -42145,13 +42145,13 @@ entry( index = 1461, - label = "Os-Cs(Cds-Sd)", + label = "Os-Cs(Cds-S2d)", group = """ 1 * Os 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} """, @@ -42397,10 +42397,10 @@ 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} @@ -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} """, @@ -42676,10 +42676,10 @@ 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} @@ -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'), @@ -44335,7 +44335,7 @@ L3: Cb L4: Cb-H L4: Cb-Os - L4: Cb-Ss + L4: Cb-S2s L4: Cb-N3s L4: Cb-C L5: Cb-Cs @@ -44345,7 +44345,7 @@ L7: Cb-(Cds-Cds) L7: Cb-(Cds-Cdd) L8: Cb-(Cds-Cdd-Od) - L8: Cb-(Cds-Cdd-Sd) + L8: Cb-(Cds-Cdd-S2d) L8: Cb-(Cds-Cdd-Cd) L5: Cb-Ct L6: Cb-(CtN3t) @@ -44369,7 +44369,7 @@ 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-S2d) L8: Ct-Ct(Cds-Cdd-Cd) L5: Ct-CtCt L6: Ct-Ct(CtN3t) @@ -44388,18 +44388,18 @@ 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-S2d)(Cdd-S2d) L6: Cdd-(Cdd-Od)(Cdd-Cd) - L6: Cdd-(Cdd-Sd)(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-S2d)Cds L6: Cdd-(Cdd-Cd)Cds L5: Cdd-CdsCds L3: Cds @@ -44484,7 +44484,7 @@ L5: Cds-CdsHH L5: Cds-CddHH L6: Cds-(Cdd-Od)HH - L6: Cds-(Cdd-Sd)HH + L6: Cds-(Cdd-S2d)HH L6: Cds-(Cdd-Cd)HH L4: Cds-CdOsH L5: Cds-CdsOsH @@ -44494,7 +44494,7 @@ 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 @@ -44504,7 +44504,7 @@ 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 @@ -44514,14 +44514,14 @@ 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-S2d)CsH L6: Cds-(Cdd-Cd)CsH L5: Cds-CddCdsH L6: Cds-(Cdd-Od)(Cds-Od)H @@ -44530,28 +44530,28 @@ 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-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-Od)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-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-S2d)CtH L6: Cds-(Cdd-Cd)CtH L5: Cds-CddCbH L6: Cds-(Cdd-Od)CbH - L6: Cds-(Cdd-Sd)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 @@ -44589,34 +44589,34 @@ 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 @@ -44626,7 +44626,7 @@ 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) @@ -44639,13 +44639,13 @@ 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-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-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) @@ -44655,7 +44655,7 @@ 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-S2d)Ct L8: Cds-Cds(Cds-Cdd-Cd)Ct L5: Cds-CdsCtCt L6: Cds-Cd(CtN3t)(CtN3t) @@ -44666,13 +44666,13 @@ 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-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-S2d)CsCs L6: Cds-(Cdd-Cd)CsCs L5: Cds-CddCdsCs L6: Cds-(Cdd-Od)(Cds-Od)Cs @@ -44681,16 +44681,16 @@ 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-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-S2d)Cs L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs L5: Cds-CddCdsCds L6: Cds-(Cdd-Od)(Cds-Od)(Cds-Od) @@ -44714,30 +44714,30 @@ 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-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-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-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-S2d)CtCs L6: Cds-(Cdd-Cd)CtCs L5: Cds-CddCtCds L6: Cds-(Cdd-Od)(Cds-Od)Ct @@ -44746,24 +44746,24 @@ 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-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-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-S2d)CtCt L6: Cds-(Cdd-Cd)CtCt L5: Cds-CddCbCs L6: Cds-(Cdd-Od)CbCs - L6: Cds-(Cdd-Sd)CbCs + L6: Cds-(Cdd-S2d)CbCs L6: Cds-(Cdd-Cd)CbCs L5: Cds-CddCbCds L6: Cds-(Cdd-Od)(Cds-Od)Cb @@ -44772,40 +44772,40 @@ 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-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-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-S2d)CbCt L6: Cds-(Cdd-Cd)CbCt L5: Cds-CddCbCb L6: Cds-(Cdd-Od)CbCb - L6: Cds-(Cdd-Sd)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 @@ -44934,7 +44934,7 @@ 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-S2d)HHH L8: Cs-(Cds-Cdd-Cd)HHH L6: Cs-(CdN3d)HHH L5: Cs-CtHHH @@ -44957,7 +44957,7 @@ 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-S2d)CsHH L8: Cs-(Cds-Cdd-Cd)CsHH L6: Cs-(CdN3d)CsHH L5: Cs-CdsCdsHH @@ -44971,13 +44971,13 @@ 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-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 @@ -44987,7 +44987,7 @@ 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-S2d)CtHH L8: Cs-(Cds-Cdd-Cd)CtHH L5: Cs-CtCtHH L5: Cs-CbCsHH @@ -44997,7 +44997,7 @@ 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-S2d)CbHH L8: Cs-(Cds-Cdd-Cd)CbHH L5: Cs-CbCtHH L5: Cs-CbCbHH @@ -45006,7 +45006,7 @@ 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 @@ -45018,7 +45018,7 @@ 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-S2d)CsCsH L8: Cs-(Cds-Cdd-Cd)CsCsH L6: Cs-(CdN3d)CsCsH L5: Cs-CtCsCsH @@ -45035,13 +45035,13 @@ 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-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 @@ -45049,7 +45049,7 @@ 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-S2d)CtCsH L8: Cs-(Cds-Cdd-Cd)CtCsH L5: Cs-CbCdsCsH L6: Cs-(Cds-Od)CbCsH @@ -45081,21 +45081,21 @@ 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-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-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 @@ -45108,13 +45108,13 @@ 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-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-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 @@ -45127,13 +45127,13 @@ 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-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-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 @@ -45141,7 +45141,7 @@ 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-S2d)H L8: Cs-CtCt(Cds-Cdd-Cd)H L5: Cs-CbCtCdsH L6: Cs-CbCt(Cds-Od)H @@ -45149,7 +45149,7 @@ 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-S2d)H L8: Cs-CbCt(Cds-Cdd-Cd)H L5: Cs-CbCbCdsH L6: Cs-CbCb(Cds-Od)H @@ -45157,7 +45157,7 @@ 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-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 @@ -45199,7 +45199,7 @@ 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 @@ -45209,7 +45209,7 @@ 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-S2d)CsCsCs L8: Cs-(Cds-Cdd-Cd)CsCsCs L6: Cs-(CdN3d)CsCsCs L5: Cs-CtCsCsCs @@ -45226,13 +45226,13 @@ 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-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 @@ -45240,7 +45240,7 @@ 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-S2d)CtCsCs L8: Cs-(Cds-Cdd-Cd)CtCsCs L5: Cs-CbCdsCsCs L6: Cs-(Cds-Od)CbCsCs @@ -45248,7 +45248,7 @@ 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-S2d)CbCsCs L8: Cs-(Cds-Cdd-Cd)CbCsCs L5: Cs-CtCtCsCs L6: Cs-(CtN3t)(CtN3t)CsCs @@ -45274,21 +45274,21 @@ 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-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-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-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 @@ -45301,13 +45301,13 @@ 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-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-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 @@ -45320,13 +45320,13 @@ 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-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-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 @@ -45334,7 +45334,7 @@ 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-S2d)CtCtCs L8: Cs-(Cds-Cdd-Cd)CtCtCs L5: Cs-CbCtCdsCs L6: Cs-(Cds-Od)CbCtCs @@ -45342,7 +45342,7 @@ 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-S2d)CbCtCs L8: Cs-(Cds-Cdd-Cd)CbCtCs L5: Cs-CbCbCdsCs L6: Cs-(Cds-Od)CbCbCs @@ -45350,7 +45350,7 @@ 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-S2d)CbCbCs L8: Cs-(Cds-Cdd-Cd)CbCbCs L5: Cs-CtCtCtCs L5: Cs-CbCtCtCs @@ -45390,31 +45390,31 @@ 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-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-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-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-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 @@ -45436,21 +45436,21 @@ 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-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-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-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 @@ -45472,21 +45472,21 @@ 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-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-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-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 @@ -45499,13 +45499,13 @@ 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-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-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 @@ -45518,13 +45518,13 @@ 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-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-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 @@ -45537,13 +45537,13 @@ 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-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-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 @@ -45551,7 +45551,7 @@ 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-S2d)CtCtCt L8: Cs-(Cds-Cdd-Cd)CtCtCt L5: Cs-CbCtCtCds L6: Cs-(Cds-Od)CbCtCt @@ -45559,7 +45559,7 @@ 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-S2d)CbCtCt L8: Cs-(Cds-Cdd-Cd)CbCtCt L5: Cs-CbCbCtCds L6: Cs-(Cds-Od)CbCbCt @@ -45567,7 +45567,7 @@ 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-S2d)CbCbCt L8: Cs-(Cds-Cdd-Cd)CbCbCt L5: Cs-CbCbCbCds L6: Cs-(Cds-Od)CbCbCb @@ -45575,7 +45575,7 @@ 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-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 @@ -45631,74 +45631,74 @@ 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 @@ -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 @@ -46212,7 +46212,7 @@ 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 @@ -46282,46 +46282,46 @@ L5: Os-CsCs L5: Os-CsCb L5: Os-CbCb - L5: Os-Cs(Cds-Sd) + L5: Os-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: N3s diff --git a/rmgpy/test_data/testing_database/thermo/groups/radical.py b/rmgpy/test_data/testing_database/thermo/groups/radical.py index 4b0e448b0a..afc3224442 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/radical.py +++ b/rmgpy/test_data/testing_database/thermo/groups/radical.py @@ -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"""""", @@ -5168,7 +5168,7 @@ 1 * Cs u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 Os u0 {1,S} -4 Ss u0 {1,S} +4 S2s u0 {1,S} """, thermo = u'CCsJOHSH', shortDesc = u"""""", @@ -5185,7 +5185,7 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Os u0 {1,S} {5,S} -3 Ss u0 {1,S} {6,S} +3 S2s u0 {1,S} {6,S} 4 C u0 {1,S} 5 H u0 {2,S} 6 H u0 {3,S} @@ -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( @@ -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'), @@ -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'), @@ -7394,7 +7394,7 @@ 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} """, @@ -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'), @@ -8024,7 +8024,7 @@ group = """ 1 * CS u0 p1 {2,D} -2 Sd u0 {1,D} +2 S2d u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8415,13 +8415,13 @@ 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 +8464,10 @@ 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 diff --git a/testing/databaseTest.py b/testing/databaseTest.py index 0dd6331c4a..665f223abc 100644 --- a/testing/databaseTest.py +++ b/testing/databaseTest.py @@ -683,14 +683,6 @@ 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)