diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py index 776780e529..baebff2064 100644 --- a/input/kinetics/families/1,2_shiftS/groups.py +++ b/input/kinetics/families/1,2_shiftS/groups.py @@ -157,9 +157,9 @@ label = "CsJ-SsOneDe", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 R u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -169,9 +169,9 @@ label = "CsJ-SsOneDeH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -195,7 +195,7 @@ """ 1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -393,8 +393,7 @@ """ 1 *1 C u0 {2,D} {3,S} 2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 CS u0 {1,S} """, kinetics = None, ) @@ -404,9 +403,8 @@ label = "C=S-Ss", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 R u0 {1,S} +1 *1 CS u0 {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -416,9 +414,8 @@ label = "C=S-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 H u0 {1,S} +1 *1 CS u0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -428,9 +425,8 @@ label = "C=S-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cs u0 {1,S} +1 *1 CS u0 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) @@ -440,9 +436,8 @@ label = "C=S-SsCt", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} +1 *1 CS u0 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) @@ -452,9 +447,8 @@ label = "C=S-SsCb", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} +1 *1 CS u0 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) @@ -464,9 +458,8 @@ label = "C=S-SsCO", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 CO u0 {1,S} +1 *1 CS u0 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) @@ -476,9 +469,8 @@ label = "C=S-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} +1 *1 CS u0 {2,S} +2 Os u0 {1,S} """, kinetics = None, ) @@ -488,9 +480,8 @@ label = "C=S-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 Ss u0 {1,S} +1 *1 CS u0 {2,S} +2 Ss u0 {1,S} """, kinetics = None, ) @@ -500,10 +491,9 @@ label = "C=S-SsCd", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 CS u0 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) @@ -513,10 +503,8 @@ label = "C=S-SsC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +1 *1 CS u0 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) @@ -747,10 +735,10 @@ label = "Cs-SsOneDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [H,Cs,Os,Ss] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [H,Cs,Os,Ss] u0 {1,S} +4 [H,Cs,Os,Ss] u0 {1,S} """, kinetics = None, ) @@ -760,10 +748,10 @@ label = "Cs-SsOneDeHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -827,10 +815,9 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) @@ -840,10 +827,10 @@ label = "Cs-SsOneDeCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -907,10 +894,9 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) @@ -920,10 +906,10 @@ label = "Cs-SsOneDeOsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -933,10 +919,10 @@ label = "Cs-SsOneDeSsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Ss u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -946,10 +932,10 @@ label = "Cs-SsOneDeCsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -1013,10 +999,9 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) @@ -1026,10 +1011,10 @@ label = "Cs-SsOneDeOsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -1039,10 +1024,10 @@ label = "Cs-SsOneDeSsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Ss u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -1052,10 +1037,10 @@ label = "Cs-SsOneDeOsOs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) @@ -1065,10 +1050,10 @@ label = "Cs-SsOneDeOsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Os u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) @@ -1078,10 +1063,10 @@ label = "Cs-SsOneDeSsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Ss u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) @@ -1091,10 +1076,10 @@ label = "Cs-SsTwoDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [H,Cs,Os,Ss] u0 {1,S} """, kinetics = None, ) @@ -1104,10 +1089,10 @@ label = "Cs-SsTwoDeH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1239,9 +1224,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -1253,9 +1237,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -1267,9 +1250,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -1296,10 +1278,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} """, kinetics = None, ) @@ -1310,11 +1291,9 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} """, kinetics = None, ) @@ -1324,10 +1303,10 @@ label = "Cs-SsTwoDeCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -1459,9 +1438,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -1473,9 +1451,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -1487,9 +1464,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -1516,10 +1492,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} """, kinetics = None, ) @@ -1530,11 +1505,9 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} """, kinetics = None, ) @@ -1544,10 +1517,10 @@ label = "Cs-SsTwoDeOs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Os u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) @@ -1557,10 +1530,10 @@ label = "Cs-SsTwoDeSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) @@ -1570,10 +1543,10 @@ label = "Cs-SsThreeDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,3_Insertion_ROR/groups.py b/input/kinetics/families/1,3_Insertion_ROR/groups.py index 5ccbb0274d..df1e3e88f9 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/groups.py +++ b/input/kinetics/families/1,3_Insertion_ROR/groups.py @@ -77,10 +77,10 @@ label = "cco_HDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 Od u0 {2,D} +4 H u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -105,10 +105,10 @@ label = "cco_NdDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 Od u0 {2,D} +4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -119,9 +119,9 @@ label = "cco_De2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 Od u0 {2,D} 4 [Cd,Ct,Cb,CO] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {1,S} """, @@ -173,10 +173,10 @@ label = "Cdd_Cd_HDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 H u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} +4 H u0 {2,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -201,10 +201,10 @@ label = "Cdd_Cd_NdDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cs,O,S] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} +4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -215,9 +215,9 @@ label = "Cdd_Cd_De2", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} 4 [Cd,Ct,Cb,CO] u0 {2,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -289,11 +289,11 @@ label = "Cd/H2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -334,12 +334,12 @@ label = "Cd/H/De_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -379,11 +379,11 @@ label = "Cd/H2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -394,10 +394,10 @@ label = "Cd/H2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -439,12 +439,12 @@ label = "Cd/NdDe_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -454,12 +454,12 @@ label = "Cd/De2_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -499,11 +499,11 @@ label = "Cd/H/Nd_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -545,12 +545,12 @@ label = "Cd/H/De_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -591,11 +591,11 @@ label = "Cd/H/De_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -636,11 +636,11 @@ label = "Cd/H/Nd_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -651,10 +651,10 @@ label = "Cd/H/Nd_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -666,12 +666,12 @@ label = "Cd/H/De_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -681,11 +681,11 @@ label = "Cd/H/De_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -696,9 +696,9 @@ label = "Cd/H/De_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} @@ -741,11 +741,11 @@ label = "Cd/Nd2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -756,12 +756,12 @@ label = "Cd/De2_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -771,11 +771,11 @@ label = "Cd/De2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -786,12 +786,12 @@ label = "Cd/Nd/De_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -801,11 +801,11 @@ label = "Cd/Nd/De_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -846,11 +846,11 @@ label = "Cd/Nd2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -861,10 +861,10 @@ label = "Cd/Nd2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -876,12 +876,12 @@ label = "Cd/Nd/De_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -891,11 +891,11 @@ label = "Cd/Nd/De_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -906,9 +906,9 @@ label = "Cd/Nd/De_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} @@ -921,12 +921,12 @@ label = "Cd/De2_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -936,11 +936,11 @@ label = "Cd/De2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -951,8 +951,8 @@ label = "Cd/De2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} @@ -973,9 +973,33 @@ label = "Sd_Cdd", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,D} -3 R u0 {2,D} +1 *1 Sd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 R u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 81, + label = "Sd_Cdd/Cd", + group = +""" +1 *1 Sd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 82, + label = "Sd_Cdd/Od", + group = +""" +1 *1 Sd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 Od u0 {2,D} """, kinetics = None, ) @@ -986,7 +1010,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 R u0 {2,S} 4 R u0 {2,S} """, @@ -999,7 +1023,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} """, @@ -1012,7 +1036,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 R!H u0 {2,S} """, @@ -1025,7 +1049,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} """, @@ -1037,9 +1061,9 @@ label = "Sd_Cd/H/De", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -1051,7 +1075,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 Cd u0 {2,S} """, @@ -1064,7 +1088,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 Cb u0 {2,S} """, @@ -1077,7 +1101,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 R!H u0 {2,S} 4 R!H u0 {2,S} """, @@ -1090,7 +1114,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} """, @@ -1103,7 +1127,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cs u0 {2,S} 4 Cs u0 {2,S} """, @@ -1116,7 +1140,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cs u0 {2,S} 4 O u0 {2,S} """, @@ -1128,9 +1152,9 @@ label = "Sd_Cd/Nd/De", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -1141,38 +1165,14 @@ label = "Sd_Cd/De2", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, ) -entry( - index = 81, - label = "Sd_Cdd/Cd", - group = -""" -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,D} -3 Cd u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 82, - label = "Sd_Cdd/Od", - group = -""" -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,D} -3 Od u0 {2,D} -""", - kinetics = None, -) - entry( index = 97, label = "N3d_N3d", @@ -1191,7 +1191,7 @@ group = """ 1 *1 N3d u0 {2,D} -2 *2 Cd u0 {1,D} {3,D} +2 *2 Cdd u0 {1,D} {3,D} 3 Od u0 {2,D} """, kinetics = None, @@ -1529,7 +1529,7 @@ L4: Cd/De2_Cd/Nd/De L4: Cd/De2_Cd/De2 L2: Sd_Cd - L3: Sd_Cdd + L3: Sd_Cdd L4: Sd_Cdd/Cd L4: Sd_Cdd/Od L3: Sd_Cds diff --git a/input/kinetics/families/1,3_Insertion_RSR/groups.py b/input/kinetics/families/1,3_Insertion_RSR/groups.py index 7444ee9790..18a5bd437f 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/groups.py +++ b/input/kinetics/families/1,3_Insertion_RSR/groups.py @@ -77,10 +77,10 @@ label = "cco_HDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 Od u0 {2,D} +4 H u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -105,10 +105,10 @@ label = "cco_NdDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 Od u0 {2,D} +4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -119,9 +119,9 @@ label = "cco_De2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 Od u0 {2,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} +3 Od u0 {2,D} 4 [Cd,Ct,Cb,CO] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {1,S} """, @@ -173,10 +173,10 @@ label = "Cdd_Cd_HDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 H u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} +4 H u0 {2,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -201,10 +201,10 @@ label = "Cdd_Cd_NdDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cs,O,S] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} +4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -215,9 +215,9 @@ label = "Cdd_Cd_De2", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} 4 [Cd,Ct,Cb,CO] u0 {2,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -289,11 +289,11 @@ label = "Cd/H2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -334,12 +334,12 @@ label = "Cd/H/De_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -394,11 +394,11 @@ label = "Cd/H2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -409,10 +409,10 @@ label = "Cd/H2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -454,12 +454,12 @@ label = "Cd/NdDe_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -469,12 +469,12 @@ label = "Cd/De2_Cd/H2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -529,11 +529,11 @@ label = "Cd/H/Nd_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -544,12 +544,12 @@ label = "Cd/H/De_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -559,11 +559,11 @@ label = "Cd/H/De_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -604,11 +604,11 @@ label = "Cd/H/Nd_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -619,10 +619,10 @@ label = "Cd/H/Nd_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -634,12 +634,12 @@ label = "Cd/H/De_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -649,11 +649,11 @@ label = "Cd/H/De_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -664,9 +664,9 @@ label = "Cd/H/De_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} @@ -709,11 +709,11 @@ label = "Cd/Nd2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -724,12 +724,12 @@ label = "Cd/De2_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -739,11 +739,11 @@ label = "Cd/De2_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -754,12 +754,12 @@ label = "Cd/Nd/De_Cd/H/Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 H u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -769,11 +769,11 @@ label = "Cd/Nd/De_Cd/H/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 H u0 {2,S} +5 H u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -814,11 +814,11 @@ label = "Cd/Nd2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -829,10 +829,10 @@ label = "Cd/Nd2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -844,12 +844,12 @@ label = "Cd/Nd/De_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -859,11 +859,11 @@ label = "Cd/Nd/De_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -874,9 +874,9 @@ label = "Cd/Nd/De_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} @@ -889,12 +889,12 @@ label = "Cd/De2_Cd/Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +6 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -904,11 +904,11 @@ label = "Cd/De2_Cd/Nd/De", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} 6 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -919,8 +919,8 @@ label = "Cd/De2_Cd/De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} 5 [Cd,Ct,Cb,CO] u0 {2,S} @@ -941,9 +941,9 @@ label = "Od_Cdd", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,D} -3 R u0 {2,D} +1 *1 Od u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 R u0 {2,D} """, kinetics = None, ) @@ -1109,9 +1109,9 @@ label = "Od_Cd/Nd/De", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -1122,8 +1122,8 @@ label = "Od_Cd/De2", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} """, @@ -1142,9 +1142,9 @@ label = "Sd_Cdd", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,D} -3 R u0 {2,D} +1 *1 Sd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 R u0 {2,D} """, kinetics = None, ) @@ -1155,7 +1155,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 R u0 {2,S} 4 R u0 {2,S} """, @@ -1168,7 +1168,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} """, @@ -1181,7 +1181,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 R!H u0 {2,S} """, @@ -1194,7 +1194,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} """, @@ -1206,9 +1206,9 @@ label = "Sd_Cd/H/De", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -1220,7 +1220,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 R!H u0 {2,S} 4 R!H u0 {2,S} """, @@ -1233,7 +1233,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} """, @@ -1245,9 +1245,9 @@ label = "Sd_Cd/Nd/De", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} """, kinetics = None, @@ -1258,8 +1258,8 @@ label = "Sd_Cd/De2", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO] u0 {2,S} 4 [Cd,Ct,Cb,CO] u0 {2,S} """, diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 8811730822..ba5a01565c 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -421,11 +421,11 @@ label = "Cd_pri", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} +1 *1 C u0 {2,D} {3,S} {4,S} 2 [Cd,N] u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -435,11 +435,11 @@ label = "Cd/H2/NonDeC", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} +1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -453,7 +453,7 @@ 2 N3d u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -463,11 +463,11 @@ label = "Cd_sec", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 [Cd,N] u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 R!H u0 {1,S} -5 R u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 R!H u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -478,10 +478,10 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cd u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -491,11 +491,11 @@ label = "Cd/H/NonDeO", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 O u0 {1,S} -5 R u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 O u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -505,11 +505,11 @@ label = "Cd/H/NonDeS", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 S u0 {1,S} -5 R u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 S u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -520,10 +520,10 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cd u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 [N3s,N5s] u0 {1,S} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -537,7 +537,7 @@ 2 Cd u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS,N3d,N3t,N3b,N5d,N5dd,N5t,N5b] u0 {1,S} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -548,10 +548,10 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cd u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 Ct u0 {1,S} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -590,7 +590,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {6,S} +2 Cd u0 {1,D} {6,S} 3 *2 H u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 C u0 {4,D} @@ -605,49 +605,50 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {6,S} +2 Cd u0 {1,D} {5,S} 3 *2 H u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 S u0 {4,D} -6 R u0 {2,S} +4 CS u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 40, - label = "Cd_allenic", + index = 405, + label = "Cd/H/DeN", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [N3d,N3t,N3b,N5d,N5dd,N5t,N5b] u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) + entry( - index = 41, - label = "Cd_Cdd/H2", + index = 40, + label = "Cd_allenic", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) + entry( - index = 405, - label = "Cd/H/DeN", + index = 41, + label = "Cd_Cdd/H2", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 [N3d,N3t,N3b,N5d,N5dd,N5t,N5b] u0 {1,S} -5 R u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1684,7 +1685,7 @@ 3 H u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} -6 Cd u0 {4,D} +6 Cd u0 {4,D} """, kinetics = None, ) @@ -1697,7 +1698,7 @@ 1 Cs u0 {2,S} {5,S} {6,S} {7,S} 2 *1 C u0 {1,S} {3,S} {8,S} {9,S} 3 Cd u0 {2,S} {4,D} {10,S} -4 Cd u0 {3,D} {11,S} {12,S} +4 Cd u0 {3,D} {11,S} {12,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 H u0 {1,S} @@ -2103,6 +2104,56 @@ kinetics = None, ) +entry( + index = 137, + label = "C/H/Cs2/Cs\O", + group = +""" +1 Cs u0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 {1,S} {3,S} {5,S} {9,S} +3 Cs u0 {2,S} {4,S} {10,S} {11,S} +4 O u0 {3,S} {12,S} +5 Cs u0 {2,S} {13,S} {14,S} {15,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 *2 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {5,S} +14 H u0 {5,S} +15 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 138, + label = "C/H/Cs2/Cs\Cs|O", + group = +""" +1 Cs u0 {2,S} {6,S} {7,S} {8,S} +2 *1 Cs u0 {1,S} {3,S} {5,S} {9,S} +3 Cs u0 {2,S} {4,S} {10,S} {11,S} +4 Cs u0 {3,S} {12,S} {16,S} {17,S} +5 Cs u0 {2,S} {13,S} {14,S} {15,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 *2 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {5,S} +14 H u0 {5,S} +15 H u0 {5,S} +16 H u0 {4,S} +17 O u0 {4,S} +""", + kinetics = None, +) + entry( index = 134, label = "C/H/Cs3_5ring", @@ -2154,56 +2205,6 @@ kinetics = None, ) -entry( - index = 137, - label = "C/H/Cs2/Cs\O", - group = -""" -1 Cs u0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u0 {1,S} {3,S} {5,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 O u0 {3,S} {12,S} -5 Cs u0 {2,S} {13,S} {14,S} {15,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 *2 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {5,S} -14 H u0 {5,S} -15 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 138, - label = "C/H/Cs2/Cs\Cs|O", - group = -""" -1 Cs u0 {2,S} {6,S} {7,S} {8,S} -2 *1 Cs u0 {1,S} {3,S} {5,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 Cs u0 {3,S} {12,S} {16,S} {17,S} -5 Cs u0 {2,S} {13,S} {14,S} {15,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 *2 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {5,S} -14 H u0 {5,S} -15 H u0 {5,S} -16 H u0 {4,S} -17 O u0 {4,S} -""", - kinetics = None, -) - entry( index = 408, label = "C/H/Cs2N", @@ -2751,9 +2752,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 Cs u0 {1,S} -6 S u0 {4,D} """, kinetics = None, ) @@ -3796,25 +3796,25 @@ ) entry( - index = 403, - label = "InChI=1S/NO3/c2-1(3)4", + index = 426, + label = "O_rad/OneDeN", group = """ -1 *3 Os u1 {2,S} -2 N5d u0 {1,S} {3,D} {4,S} -3 Od u0 {2,D} -4 Os u0 {2,S} +1 *3 O u1 {2,S} +2 [N3d,N5d] u0 {1,S} """, kinetics = None, ) entry( - index = 426, - label = "O_rad/OneDeN", + index = 403, + label = "InChI=1S/NO3/c2-1(3)4", group = """ -1 *3 O u1 {2,S} -2 [N3d,N5d] u0 {1,S} +1 *3 Os u1 {2,S} +2 N5d u0 {1,S} {3,D} {4,S} +3 Od u0 {2,D} +4 Os u0 {2,S} """, kinetics = None, ) @@ -3959,10 +3959,10 @@ label = "Cd_pri_rad", group = """ -1 *3 C u1 {2,D} {3,S} +1 *3 C u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} -3 H u0 {1,S} -4 R u0 {2,S} +3 H u0 {1,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -3972,11 +3972,11 @@ label = "Cd_Cd\H2_pri_rad", group = """ -1 *3 C u1 {2,D} {3,S} +1 *3 C u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -3987,7 +3987,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} {5,S} +2 Cd u0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 Cs u0 {2,S} 5 H u0 {2,S} @@ -4002,8 +4002,8 @@ """ 1 C u0 {2,S} 2 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 Cd u0 {2,S} {4,D} {7,S} -4 *3 Cd u1 {3,D} {8,S} +3 Cd u0 {2,S} {4,D} {7,S} +4 *3 Cd u1 {3,D} {8,S} 5 H u0 {2,S} 6 H u0 {2,S} 7 H u0 {3,S} @@ -4017,8 +4017,8 @@ label = "Cd_Cd\Cs2_pri_rad", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} {5,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 Cs u0 {2,S} 5 Cs u0 {2,S} @@ -4031,10 +4031,10 @@ label = "Cd_sec_rad", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} 3 R!H u0 {1,S} -4 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4044,10 +4044,10 @@ label = "Cd_rad/NonDeC", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} 3 Cs u0 {1,S} -4 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4057,8 +4057,8 @@ label = "Cd_Cd\H2_rad/Cs", group = """ -1 Cd u0 {2,D} {4,S} {5,S} -2 *3 Cd u1 {1,D} {3,S} +1 Cd u0 {2,D} {4,S} {5,S} +2 *3 Cd u1 {1,D} {3,S} 3 Cs u0 {2,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -4072,8 +4072,8 @@ group = """ 1 Cs u0 {2,S} {5,S} {6,S} {7,S} -2 *3 Cd u1 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} {8,S} +2 *3 Cd u1 {1,S} {3,D} +3 Cd u0 {2,D} {4,S} {8,S} 4 Cs u0 {3,S} 5 H u0 {1,S} 6 H u0 {1,S} @@ -4090,8 +4090,8 @@ """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} -3 O u0 {1,S} -4 R u0 {2,S} +3 O u0 {1,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4103,8 +4103,8 @@ """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} -3 S u0 {1,S} -4 R u0 {2,S} +3 S u0 {1,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4116,8 +4116,8 @@ """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} -3 N u0 {1,S} -4 R u0 {2,S} +3 N u0 {1,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4127,10 +4127,10 @@ label = "Cd_rad/OneDe", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4140,10 +4140,10 @@ label = "Cd_rad/Ct", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} 3 Ct u0 {1,S} -4 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4153,10 +4153,10 @@ label = "Cd_rad/Cb", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} 3 Cb u0 {1,S} -4 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4166,10 +4166,10 @@ label = "Cd_rad/CO", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} 3 CO u0 {1,S} -4 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) @@ -4179,11 +4179,11 @@ label = "Cd_rad/Cd", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {5,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {5,S} 3 Cd u0 {1,S} {4,D} 4 C u0 {3,D} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -4193,42 +4193,39 @@ label = "Cd_rad/CS", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {5,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {5,S} 3 CS u0 {1,S} {4,D} 4 S u0 {3,D} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) - entry( index = 240, label = "Cd_allenic_rad", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cdd u0 {1,D} -3 R u0 {1,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) - entry( index = 240, label = "Cd_Cdd_rad/H", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cdd u0 {1,D} -3 H u0 {1,S} +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) - entry( index = 241, label = "Cb_rad", @@ -4294,9 +4291,9 @@ label = "CO_rad/Cs", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 Cs u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -4883,6 +4880,22 @@ kinetics = None, ) +entry( + index = 288, + label = "C_rad/H/Cs\H2\CO/Cs", + group = +""" +1 Cs u0 {2,S} +2 *3 C u1 {1,S} {3,S} {5,S} +3 Cs u0 {2,S} {4,S} {6,S} {7,S} +4 CO u0 {3,S} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +""", + kinetics = None, +) + entry( index = 286, label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", @@ -4952,22 +4965,6 @@ kinetics = None, ) -entry( - index = 288, - label = "C_rad/H/Cs\H2\CO/Cs", - group = -""" -1 Cs u0 {2,S} -2 *3 C u1 {1,S} {3,S} {5,S} -3 Cs u0 {2,S} {4,S} {6,S} {7,S} -4 CO u0 {3,S} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -""", - kinetics = None, -) - entry( index = 289, label = "C_rad/H/NonDeO", @@ -5159,10 +5156,10 @@ label = "C_rad/H/OneDeC", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -5245,9 +5242,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 S u0 {3,D} """, kinetics = None, ) @@ -5514,8 +5510,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 CO u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 S u0 {4,D} +4 CS u0 {1,S} """, kinetics = None, ) @@ -5797,10 +5792,10 @@ label = "C_rad/OneDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -5810,10 +5805,10 @@ label = "C_rad/Cs2", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -5877,10 +5872,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 S u0 {2,D} """, kinetics = None, ) @@ -5903,10 +5897,10 @@ label = "C_rad/CsS", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 S u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -5957,10 +5951,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 S u0 {1,S} 4 Cs u0 {1,S} -5 S u0 {2,D} """, kinetics = None, ) @@ -6009,10 +6002,10 @@ label = "C_rad/TwoDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -6022,10 +6015,10 @@ label = "C_rad/Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -6129,9 +6122,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 S u0 {3,D} """, kinetics = None, ) @@ -6157,9 +6149,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 S u0 {3,D} """, kinetics = None, ) @@ -6185,9 +6176,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 S u0 {3,D} """, kinetics = None, ) @@ -6214,10 +6204,9 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} 5 C u0 {2,D} -6 S u0 {3,D} """, kinetics = None, ) @@ -6228,11 +6217,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 S u0 {2,D} -6 S u0 {3,D} """, kinetics = None, ) @@ -6898,20 +6885,6 @@ """, ) -forbidden( - label = "quadrad_singlet", - group = -""" -1 *3 [C,N,Si] u0 p2 -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - - forbidden( label = "disprop1", group = @@ -6999,4 +6972,16 @@ """, ) +forbidden( + label = "quadrad_singlet", + group = +""" +1 *3 [C,N,Si] u0 p2 +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py index 2489ef3240..13e78643eb 100644 --- a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -2490,7 +2490,7 @@ label = "double_bond_intra", group = """ -1 *2 Cd u0 {2,D} +1 *2 CO u0 {2,D} 2 *3 Od u0 {1,D} """, kinetics = None, @@ -2501,7 +2501,7 @@ label = "double_bond_intra_H", group = """ -1 *2 Cd u0 {2,D} {3,S} +1 *2 CO u0 {2,D} {3,S} 2 *3 Od u0 {1,D} 3 H u0 {1,S} """, @@ -2513,7 +2513,7 @@ label = "double_bond_intra_Nd", group = """ -1 *2 Cd u0 {2,D} {3,S} +1 *2 CO u0 {2,D} {3,S} 2 *3 Od u0 {1,D} 3 [Cs,O] u0 {1,S} """, @@ -2525,7 +2525,7 @@ label = "double_bond_intra_De", group = """ -1 *2 Cd u0 {2,D} {3,S} +1 *2 CO u0 {2,D} {3,S} 2 *3 Od u0 {1,D} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 51a3f265b1..d2d7814388 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -30,7 +30,7 @@ label = "multiplebond_intra", group = """ -1 *2 [Cd,Cdd,Ct,CO,N] u0 {2,[D,T]} +1 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,[D,T]} 2 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {1,[D,T]} """, kinetics = None, @@ -52,7 +52,7 @@ group = """ 1 *1 R!H u1 {2,S} -2 *2 [Cd,Ct,CO,N] u0 {1,S} {3,[D,T]} +2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} 3 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {2,[D,T]} """, kinetics = None, @@ -100,7 +100,7 @@ group = """ 1 *1 R!H u1 {2,S} -2 *2 Cd u0 {1,S} {3,D} +2 *2 CS u0 {1,S} {3,D} 3 *3 Sd u0 {2,D} """, kinetics = None, @@ -113,7 +113,7 @@ """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,N] u0 {2,S} {4,[D,T]} +3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} 4 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {3,[D,T]} """, kinetics = None, @@ -126,7 +126,7 @@ """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} 4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} """, kinetics = None, @@ -178,7 +178,7 @@ """ 1 *1 Cd u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} 4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} """, kinetics = None, @@ -230,7 +230,7 @@ """ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO] u0 {2,S} {4,[D,T]} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} 4 *3 [Cd,Ct,Od,Sd,Cdd] u0 {3,[D,T]} """, kinetics = None, @@ -275,7 +275,6 @@ kinetics = None, ) - entry( index = 26, label = "R5", @@ -284,7 +283,7 @@ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} 3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} 5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, @@ -302,7 +301,7 @@ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} 5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, @@ -381,7 +380,7 @@ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} +4 *2 CS u0 {3,S} {5,D} 5 *3 Sd u0 {4,D} """, kinetics = None, @@ -395,7 +394,7 @@ 1 *1 Cs u1 {2,S} {6,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} +4 *2 CS u0 {3,S} {5,D} 5 *3 Sd u0 {4,D} 6 Cs u0 {1,S} """, @@ -410,7 +409,7 @@ 1 *1 Cs u1 {2,S} {6,S} {7,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} +4 *2 CS u0 {3,S} {5,D} 5 *3 Sd u0 {4,D} 6 H u0 {1,S} 7 H u0 {1,S} @@ -423,10 +422,10 @@ label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} 5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, @@ -440,7 +439,7 @@ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} 5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, @@ -519,39 +518,39 @@ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} -4 *2 Cd u0 {3,S} {5,D} +4 *2 CS u0 {3,S} {5,D} 5 *3 Sd u0 {4,D} """, kinetics = None, ) entry( - index = 35, - label = "R5_DS", + index = 39, + label = "R5_ST", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Cdd,Ct,Od,Sd,N] u0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) """, ) entry( - index = 36, - label = "R5_DS_D", + index = 40, + label = "R5_ST_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 Cd u0 {3,S} {5,D} 5 *3 [Cd,Cdd] u0 {4,D} """, @@ -559,19 +558,19 @@ longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) The multiple bond being attacked is a double bond (to another carbon). """, ) entry( - index = 37, - label = "R5_DS_T", + index = 44, + label = "R5_ST_T", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 Ct u0 {3,S} {5,T} 5 *3 Ct u0 {4,T} """, @@ -579,19 +578,19 @@ longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) The multiple bond being attacked is a triple bond (to another carbon). """, ) entry( - index = 38, - label = "R5_DS_CO", + index = 45, + label = "R5_ST_CO", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 CO u0 {3,S} {5,D} 5 *3 Od u0 {4,D} """, @@ -599,52 +598,52 @@ longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) The multiple bond being attacked is a C=O bond. """, ) entry( - index = 44, - label = "R5_DS_CS", + index = 36, + label = "R5_MS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 Sd u0 {4,D} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) entry( - index = 39, - label = "R5_ST", + index = 35, + label = "R5_DS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Cdd,Ct,Od,Sd,N] u0 {4,[D,T]} """, kinetics = None, longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +Starting at the radical site, the first two bonds are double, then single. (The next is a single) """, ) entry( - index = 40, - label = "R5_ST_D", + index = 36, + label = "R5_DS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} 5 *3 [Cd,Cdd] u0 {4,D} """, @@ -652,19 +651,19 @@ longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +Starting at the radical site, the first two bonds are double, then single. (The next is a single) The multiple bond being attacked is a double bond (to another carbon). """, ) entry( - index = 44, - label = "R5_ST_T", + index = 37, + label = "R5_DS_T", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} 5 *3 Ct u0 {4,T} """, @@ -672,19 +671,19 @@ longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +Starting at the radical site, the first two bonds are double, then single. (The next is a single) The multiple bond being attacked is a triple bond (to another carbon). """, ) entry( - index = 45, - label = "R5_ST_CO", + index = 38, + label = "R5_DS_CO", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} 4 *2 CO u0 {3,S} {5,D} 5 *3 Od u0 {4,D} """, @@ -692,21 +691,21 @@ longDesc = u""" The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +Starting at the radical site, the first two bonds are double, then single. (The next is a single) The multiple bond being attacked is a C=O bond. """, ) entry( - index = 36, - label = "R5_MS", + index = 44, + label = "R5_DS_CS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 Sd u0 {4,D} """, kinetics = None, ) @@ -719,7 +718,7 @@ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} 5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, @@ -795,16 +794,15 @@ label = "R5_MM", group = """ -1 *1 [Cd,Cb] u1 {2,[D,B]} -2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} -3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} -4 *2 [Cd,Ct,CO,N] u0 {3,S} {5,[D,T]} +1 *1 [Cd,Cb] u1 {2,[D,B]} +2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} +3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} 5 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {4,[D,T]} """, kinetics = None, ) - entry( index = 46, label = "R6plus", @@ -821,7 +819,7 @@ 2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} 3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, @@ -836,7 +834,7 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, @@ -851,7 +849,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -866,7 +864,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -926,7 +924,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -982,11 +980,11 @@ label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -1001,7 +999,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -1016,7 +1014,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -1076,7 +1074,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -1136,7 +1134,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -1151,7 +1149,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -1211,7 +1209,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd] u0 {5,[D,T]} """, kinetics = None, @@ -1271,7 +1269,7 @@ 2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,N] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {5,[D,T]} """, kinetics = None, @@ -1331,7 +1329,7 @@ 2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} 3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} 4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO] u0 {4,S} {6,[D,T]} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} 6 *3 [Cd,Ct,Od,Sd] u0 {5,[D,T]} """, kinetics = None, @@ -1347,7 +1345,7 @@ 3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N] u0 {5,S} {7,[D,T]} +6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} 7 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {6,[D,T]} """, kinetics = None, @@ -1364,7 +1362,7 @@ 4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,N] u0 {6,S} {8,[D,T]} +7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} 8 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {7,[D,T]} """, kinetics = None, @@ -1382,7 +1380,7 @@ 5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,N] u0 {7,S} {9,[D,T]} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} 9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} """, kinetics = None, @@ -1400,7 +1398,7 @@ 5 *8 R!H u0 {4,S} {6,S} 6 *9 R!H u0 {5,S} {7,D} 7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N] u0 {7,S} {9,[D,T]} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} 9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} """, kinetics = None, @@ -1418,7 +1416,7 @@ 5 *8 R!H u0 {4,S} {6,S} 6 *9 R!H u0 {5,S} {7,D} 7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N] u0 {7,S} {9,[D,T]} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} 9 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {8,[D,T]} """, kinetics = None, @@ -1995,7 +1993,7 @@ label = "thiyl_intra", group = """ -1 *2 Cd u0 {2,D} +1 *2 CS u0 {2,D} 2 *3 Sd u0 {1,D} """, kinetics = None, @@ -2006,7 +2004,7 @@ label = "thiyl_intra_H", group = """ -1 *2 Cd u0 {2,D} {3,S} +1 *2 CS u0 {2,D} {3,S} 2 *3 Sd u0 {1,D} 3 H u0 {1,S} """, @@ -2018,7 +2016,7 @@ label = "thiyl_intra_Nd", group = """ -1 *2 Cd u0 {2,D} {3,S} +1 *2 CS u0 {2,D} {3,S} 2 *3 Sd u0 {1,D} 3 [Cs,O,S] u0 {1,S} """, @@ -2030,7 +2028,7 @@ label = "thiyl_intra_De", group = """ -1 *2 Cd u0 {2,D} {3,S} +1 *2 CS u0 {2,D} {3,S} 2 *3 Sd u0 {1,D} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 3e565be9f7..f16a687daa 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -48,8 +48,9 @@ label = "Cdd_Od", group = """ -1 *1 Cdd u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} 2 *2 Od u0 {1,D} +3 R u0 {1,D} """, kinetics = None, ) @@ -119,9 +120,9 @@ label = "CO-NdH_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 H u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 H u0 {1,S} 4 [Cs,Os,Ss] u0 {1,S} """, kinetics = None, @@ -145,49 +146,49 @@ label = "CO-DeH_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) entry( - index = 13, - label = "CO-NdNd_O", + index = 14, + label = "CO-CdH_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 [Cs,Os,Ss] u0 {1,S} -4 [Cs,Os,Ss] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 H u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "CO-CdH_O", + label = "CO-CtH_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 H u0 {1,S} -4 Cd u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 H u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 14, - label = "CO-CtH_O", + index = 13, + label = "CO-NdNd_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 [Cs,Os,Ss] u0 {1,S} +4 [Cs,Os,Ss] u0 {1,S} """, kinetics = None, ) @@ -197,66 +198,64 @@ label = "CO-CsCs_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) - entry( index = 14, label = "CO-DeNd_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 [Cs,Os,Ss] u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 [Cs,Os,Ss] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) entry( index = 15, - label = "CO-DeDe_O", + label = "CO-CdCs_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 Cs u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) - entry( index = 15, - label = "CO-CdCs_O", + label = "CO-CtCs_O", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 Od u0 {1,D} -3 Cs u0 {1,S} -4 Cd u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 Cs u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 15, - label = "CO-CtCs_O", - group = + label = "CO-DeDe_O", + group = """ -1 *1 CO u0 {2,D}, {3,S}, {4,S} -2 *2 Od u0 {1,D} -3 Cs u0 {1,S} -4 Ct u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 Od u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, -kinetics = None, + kinetics = None, ) entry( @@ -357,11 +356,11 @@ label = "Cds-OneDeH_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -5 C u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -431,9 +430,8 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -443,11 +441,11 @@ label = "Cds-OneDeCs_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -5 C u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -517,9 +515,8 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -529,11 +526,11 @@ label = "Cds-TwoDe_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -5 C u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -675,9 +672,8 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -690,9 +686,8 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -705,9 +700,8 @@ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -735,11 +729,10 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {4,D} -7 C u0 {3,D} +6 C u0 {3,D} """, kinetics = None, ) @@ -751,11 +744,9 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 CS u0 {1,S} +4 CS u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} """, kinetics = None, ) @@ -821,11 +812,11 @@ label = "Cds-OneDeH_Ck", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +5 Od u0 {2,D} """, kinetics = None, ) @@ -835,11 +826,11 @@ label = "Cds-OneDeCs_Ck", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +5 Od u0 {2,D} """, kinetics = None, ) @@ -849,11 +840,11 @@ label = "Cds-TwoDe_Ck", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -5 Od u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +5 Od u0 {2,D} """, kinetics = None, ) @@ -932,11 +923,11 @@ label = "Ca_Cds-OneDeH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -5 H u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1006,9 +997,8 @@ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} +4 CS u0 {2,S} 5 H u0 {2,S} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -1018,11 +1008,11 @@ label = "Ca_Cds-OneDeCs", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -1092,9 +1082,8 @@ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} +4 CS u0 {2,S} 5 Cs u0 {2,S} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -1104,11 +1093,11 @@ label = "Ca_Cds-TwoDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -1251,8 +1240,7 @@ 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} 4 Ct u0 {2,S} -5 Cd u0 {2,S} {6,D} -6 Sd u0 {5,D} +5 CS u0 {2,S} """, kinetics = None, ) @@ -1266,8 +1254,7 @@ 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} 4 Cb u0 {2,S} -5 Cd u0 {2,S} {6,D} -6 Sd u0 {5,D} +5 CS u0 {2,S} """, kinetics = None, ) @@ -1281,8 +1268,7 @@ 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} 4 CO u0 {2,S} -5 Cd u0 {2,S} {6,D} -6 Sd u0 {5,D} +5 CS u0 {2,S} """, kinetics = None, ) @@ -1311,10 +1297,9 @@ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {7,D} -5 Cd u0 {2,S} {6,D} -6 Sd u0 {5,D} -7 C u0 {4,D} +4 Cd u0 {2,S} {6,D} +5 CS u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) @@ -1327,10 +1312,8 @@ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 Sd u0 {4,D} -7 Sd u0 {5,D} +4 CS u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) @@ -1396,11 +1379,11 @@ label = "Ck_Cds-OneDeH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -5 H u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -1470,9 +1453,8 @@ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 Od u0 {1,D} -4 Cd u0 {2,S} {6,D} +4 CS u0 {2,S} 5 H u0 {2,S} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -1482,11 +1464,11 @@ label = "Ck_Cds-OneDeCs", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -1556,9 +1538,8 @@ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 Od u0 {1,D} -4 Cd u0 {2,S} {6,D} +4 CS u0 {2,S} 5 Cs u0 {2,S} -6 Sd u0 {4,D} """, kinetics = None, ) @@ -1568,11 +1549,11 @@ label = "Ck_Cds-TwoDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Od u0 {1,D} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 Od u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -1715,8 +1696,7 @@ 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 Od u0 {1,D} 4 Ct u0 {2,S} -5 Cd u0 {2,S} {6,D} -6 Sd u0 {5,D} +5 CS u0 {2,S} """, kinetics = None, ) @@ -1730,8 +1710,7 @@ 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 Od u0 {1,D} 4 Cb u0 {2,S} -5 Cd u0 {2,S} {6,D} -6 Sd u0 {5,D} +5 CS u0 {2,S} """, kinetics = None, ) @@ -1745,8 +1724,7 @@ 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 Od u0 {1,D} 4 CO u0 {2,S} -5 Cd u0 {2,S} {6,D} -6 Sd u0 {5,D} +5 CS u0 {2,S} """, kinetics = None, ) @@ -1775,10 +1753,9 @@ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 Od u0 {1,D} -4 Cd u0 {2,S} {7,D} -5 Cd u0 {2,S} {6,D} -6 Sd u0 {5,D} -7 C u0 {4,D} +4 Cd u0 {2,S} {6,D} +5 CS u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) @@ -1791,10 +1768,8 @@ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 Od u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 Sd u0 {4,D} -7 Sd u0 {5,D} +4 CS u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) @@ -1869,7 +1844,7 @@ label = "Cds_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 R ux {1,S} 4 R ux {1,S} @@ -1882,7 +1857,7 @@ label = "Cds-HH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -1895,7 +1870,7 @@ label = "Cds-CsH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cs u0 {1,S} 4 H u0 {1,S} @@ -1908,7 +1883,7 @@ label = "Cds-CsCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} @@ -1921,7 +1896,7 @@ label = "Cds-OsH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Os u0 {1,S} 4 H u0 {1,S} @@ -1934,7 +1909,7 @@ label = "Cds-OsCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Os u0 {1,S} 4 Cs u0 {1,S} @@ -1947,7 +1922,7 @@ label = "Cds-SsH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Ss u0 {1,S} 4 H u0 {1,S} @@ -1960,7 +1935,7 @@ label = "Cds-SsCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Ss u0 {1,S} 4 Cs u0 {1,S} @@ -1973,10 +1948,10 @@ label = "Cds-OneDeH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 H u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 Sd u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1986,7 +1961,7 @@ label = "Cds-CtH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -1999,7 +1974,7 @@ label = "Cds-CbH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cb u0 {1,S} 4 H u0 {1,S} @@ -2012,7 +1987,7 @@ label = "Cds-COH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 CO u0 {1,S} 4 H u0 {1,S} @@ -2025,7 +2000,7 @@ label = "Cds-CdH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 H u0 {1,S} @@ -2039,11 +2014,10 @@ label = "Cds-C=SH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -2053,10 +2027,10 @@ label = "Cds-OneDeCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 Cs u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 Sd u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -2066,7 +2040,7 @@ label = "Cds-CtCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Ct u0 {1,S} 4 Cs u0 {1,S} @@ -2079,7 +2053,7 @@ label = "Cds-CbCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cb u0 {1,S} 4 Cs u0 {1,S} @@ -2092,7 +2066,7 @@ label = "Cds-COCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 CO u0 {1,S} 4 Cs u0 {1,S} @@ -2105,7 +2079,7 @@ label = "Cds-CdCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cs u0 {1,S} @@ -2119,11 +2093,10 @@ label = "Cds-C=SCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -2133,10 +2106,10 @@ label = "Cds-TwoDe_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Sd u0 {1,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 Sd u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -2146,7 +2119,7 @@ label = "Cds-CtCt_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -2159,7 +2132,7 @@ label = "Cds-CtCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Ct u0 {1,S} 4 Cb u0 {1,S} @@ -2172,7 +2145,7 @@ label = "Cds-CtCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Ct u0 {1,S} 4 CO u0 {1,S} @@ -2185,7 +2158,7 @@ label = "Cds-CbCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -2198,7 +2171,7 @@ label = "Cds-CbCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cb u0 {1,S} 4 CO u0 {1,S} @@ -2211,7 +2184,7 @@ label = "Cds-COCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 CO u0 {1,S} 4 CO u0 {1,S} @@ -2224,7 +2197,7 @@ label = "Cds-CdCt_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Ct u0 {1,S} @@ -2238,7 +2211,7 @@ label = "Cds-CdCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cb u0 {1,S} @@ -2252,7 +2225,7 @@ label = "Cds-CdCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 CO u0 {1,S} @@ -2266,11 +2239,10 @@ label = "Cds-CtC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {1,S} """, kinetics = None, ) @@ -2280,11 +2252,10 @@ label = "Cds-CbC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {1,S} """, kinetics = None, ) @@ -2294,11 +2265,10 @@ label = "Cds-COC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 CO u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {1,S} """, kinetics = None, ) @@ -2308,7 +2278,7 @@ label = "Cds-CdCd_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} 3 Cd u0 {1,S} {5,D} 4 Cd u0 {1,S} {6,D} @@ -2323,12 +2293,11 @@ label = "Cds-CdC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} -6 C u0 {3,D} +3 Cd u0 {1,S} {5,D} +4 CS u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) @@ -2338,12 +2307,10 @@ label = "Cds-C=SC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 Sd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Sd u0 {3,D} -6 Sd u0 {4,D} +3 CS u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) @@ -2628,12 +2595,12 @@ label = "Cds-HH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -2643,12 +2610,12 @@ label = "Cds-HH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -2724,8 +2691,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -2735,12 +2701,12 @@ label = "Cds-HH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -2816,8 +2782,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -2827,12 +2792,12 @@ label = "Cds-HH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -2908,8 +2873,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -2919,12 +2883,12 @@ label = "Cds-HH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -3000,8 +2964,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3011,12 +2974,12 @@ label = "Cds-HH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -3169,8 +3132,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3185,8 +3147,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3201,8 +3162,7 @@ 3 H u0 {1,S} 4 H u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3233,10 +3193,9 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {5,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) @@ -3250,10 +3209,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3444,12 +3401,12 @@ label = "Cds-CsH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -3459,12 +3416,12 @@ label = "Cds-CsH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -3540,8 +3497,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3551,12 +3507,12 @@ label = "Cds-CsH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -3632,8 +3588,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3643,12 +3598,12 @@ label = "Cds-CsH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -3724,8 +3679,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3735,12 +3689,12 @@ label = "Cds-CsH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -3816,8 +3770,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -3827,12 +3780,12 @@ label = "Cds-CsH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -3985,8 +3938,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4001,8 +3953,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4017,8 +3968,7 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4049,10 +3999,9 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {5,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) @@ -4066,10 +4015,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4244,12 +4191,12 @@ label = "Cds-CsCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -4259,12 +4206,12 @@ label = "Cds-CsCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -4340,8 +4287,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4351,12 +4297,12 @@ label = "Cds-CsCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -4432,8 +4378,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4443,12 +4388,12 @@ label = "Cds-CsCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -4524,8 +4469,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4535,12 +4479,12 @@ label = "Cds-CsCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -4616,8 +4560,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4627,12 +4570,12 @@ label = "Cds-CsCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -4785,8 +4728,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4801,8 +4743,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4817,8 +4758,7 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4849,10 +4789,9 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {5,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) @@ -4866,10 +4805,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) @@ -4999,12 +4936,12 @@ label = "Cds-OneDe_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [H,Cs,Os,Ss] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -5014,12 +4951,12 @@ label = "Cds-OneDeH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -5194,12 +5131,12 @@ label = "Cds-CtH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -5209,12 +5146,12 @@ label = "Cds-CtH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -5290,8 +5227,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -5301,12 +5237,12 @@ label = "Cds-CtH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -5382,8 +5318,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -5393,12 +5328,12 @@ label = "Cds-CtH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -5474,8 +5409,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -5485,12 +5419,12 @@ label = "Cds-CtH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -5566,8 +5500,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -5577,12 +5510,12 @@ label = "Cds-CtH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -5735,8 +5668,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -5751,8 +5683,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -5767,8 +5698,7 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -5799,10 +5729,9 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {5,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) @@ -5816,10 +5745,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) @@ -5994,12 +5921,12 @@ label = "Cds-CbH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -6009,12 +5936,12 @@ label = "Cds-CbH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -6090,8 +6017,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -6101,12 +6027,12 @@ label = "Cds-CbH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -6182,8 +6108,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -6193,12 +6118,12 @@ label = "Cds-CbH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -6274,8 +6199,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -6285,12 +6209,12 @@ label = "Cds-CbH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -6366,8 +6290,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -6377,12 +6300,12 @@ label = "Cds-CbH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -6535,8 +6458,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -6551,8 +6473,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -6567,8 +6488,7 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -6599,10 +6519,9 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {5,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) @@ -6616,10 +6535,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) @@ -6820,13 +6737,13 @@ label = "Cds-CdH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 R u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 R u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6836,13 +6753,13 @@ label = "Cds-CdH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6919,12 +6836,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6934,13 +6850,13 @@ label = "Cds-CdH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7017,12 +6933,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7032,13 +6947,13 @@ label = "Cds-CdH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7115,12 +7030,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7130,13 +7044,13 @@ label = "Cds-CdH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7213,12 +7127,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7228,13 +7141,13 @@ label = "Cds-CdH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7393,12 +7306,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7410,12 +7322,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7427,12 +7338,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7462,13 +7372,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Cd u0 {2,S} {9,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {5,D} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) @@ -7480,13 +7389,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} -9 C u0 {3,D} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7497,12 +7404,11 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {5,D} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} +5 R u0 {2,S} 6 R u0 {2,S} -7 R u0 {2,S} """, kinetics = None, ) @@ -7512,12 +7418,12 @@ label = "Cds-OneDeCs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -7692,12 +7598,12 @@ label = "Cds-CtCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -7707,12 +7613,12 @@ label = "Cds-CtCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -7788,8 +7694,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -7799,12 +7704,12 @@ label = "Cds-CtCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -7880,8 +7785,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -7891,12 +7795,12 @@ label = "Cds-CtCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -7972,8 +7876,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -7983,12 +7886,12 @@ label = "Cds-CtCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -8064,8 +7967,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8075,12 +7977,12 @@ label = "Cds-CtCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -8233,8 +8135,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8249,8 +8150,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8265,8 +8165,7 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8297,10 +8196,9 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {5,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) @@ -8314,10 +8212,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8492,12 +8388,12 @@ label = "Cds-CbCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -8507,12 +8403,12 @@ label = "Cds-CbCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -8588,8 +8484,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8599,12 +8494,12 @@ label = "Cds-CbCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -8680,8 +8575,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8691,12 +8585,12 @@ label = "Cds-CbCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -8772,8 +8666,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8783,12 +8676,12 @@ label = "Cds-CbCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -8864,8 +8757,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -8875,12 +8767,12 @@ label = "Cds-CbCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -9033,8 +8925,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -9049,8 +8940,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -9065,8 +8955,7 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -9097,10 +8986,9 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {5,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) @@ -9114,10 +9002,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) @@ -9318,13 +9204,13 @@ label = "Cds-CdCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9334,13 +9220,13 @@ label = "Cds-CdCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9417,12 +9303,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9432,13 +9317,13 @@ label = "Cds-CdCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9515,12 +9400,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9530,13 +9414,13 @@ label = "Cds-CdCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9613,12 +9497,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9628,13 +9511,13 @@ label = "Cds-CdCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9711,12 +9594,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9726,13 +9608,13 @@ label = "Cds-CdCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9891,12 +9773,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9908,12 +9789,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9925,12 +9805,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9960,13 +9839,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {9,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {5,D} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) @@ -9978,13 +9856,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} -9 C u0 {3,D} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9995,12 +9871,11 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {5,D} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} +5 R u0 {2,S} 6 R u0 {2,S} -7 R u0 {2,S} """, kinetics = None, ) @@ -10010,12 +9885,12 @@ label = "Cds-OneDeSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 Ss u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Ss u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -10087,12 +9962,11 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {5,D} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} 4 Ss u0 {1,S} -5 Sd u0 {3,D} +5 R u0 {2,S} 6 R u0 {2,S} -7 R u0 {2,S} """, kinetics = None, ) @@ -10102,12 +9976,12 @@ label = "Cds-OneDeOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 Os u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Os u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -10179,12 +10053,11 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {5,D} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} 4 Os u0 {1,S} -5 Sd u0 {3,D} +5 R u0 {2,S} 6 R u0 {2,S} -7 R u0 {2,S} """, kinetics = None, ) @@ -10194,12 +10067,12 @@ label = "Cds-TwoDe_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -10374,12 +10247,12 @@ label = "Cds-CtCt_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -10389,12 +10262,12 @@ label = "Cds-CtCt_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -10470,8 +10343,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -10481,12 +10353,12 @@ label = "Cds-CtCt_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -10562,8 +10434,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -10573,12 +10444,12 @@ label = "Cds-CtCt_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -10654,8 +10525,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -10665,12 +10535,12 @@ label = "Cds-CtCt_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -10746,8 +10616,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -10757,12 +10626,12 @@ label = "Cds-CtCt_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -10915,8 +10784,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -10931,8 +10799,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -10947,8 +10814,7 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} +6 CS u0 {2,S} """, kinetics = None, ) @@ -10979,10 +10845,9 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {5,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) @@ -10996,10 +10861,8 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) @@ -11260,13 +11123,13 @@ label = "Cds-CdCt_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11276,13 +11139,13 @@ label = "Cds-CdCt_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11359,12 +11222,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11374,13 +11236,13 @@ label = "Cds-CdCt_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11457,12 +11319,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11472,13 +11333,13 @@ label = "Cds-CdCt_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11555,12 +11416,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11570,13 +11430,13 @@ label = "Cds-CdCt_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11653,12 +11513,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11668,13 +11527,13 @@ label = "Cds-CdCt_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11833,12 +11692,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11850,12 +11708,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11867,12 +11724,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11902,13 +11758,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {9,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {5,D} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) @@ -11920,13 +11775,11 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} -9 C u0 {3,D} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11969,12 +11822,11 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {6,S} {7,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {1,S} +5 R u0 {2,S} 6 R u0 {2,S} -7 R u0 {2,S} """, kinetics = None, ) @@ -11985,12 +11837,11 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {6,S} {7,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {1,S} +5 R u0 {2,S} 6 R u0 {2,S} -7 R u0 {2,S} """, kinetics = None, ) @@ -12001,12 +11852,11 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {6,S} {7,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 CO u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {1,S} +5 R u0 {2,S} 6 R u0 {2,S} -7 R u0 {2,S} """, kinetics = None, ) @@ -12203,14 +12053,14 @@ label = "Cds-CdCd_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 [H,Cs,Os,Ss] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 [H,Cs,Os,Ss] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12220,14 +12070,14 @@ label = "Cds-CdCd_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12308,13 +12158,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12324,14 +12173,14 @@ label = "Cds-CdCd_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12412,13 +12261,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12428,14 +12276,14 @@ label = "Cds-CdCd_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Os u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Os u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12516,13 +12364,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Os u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12532,14 +12379,14 @@ label = "Cds-CdCd_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ss u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ss u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12620,13 +12467,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Ss u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12636,14 +12482,14 @@ label = "Cds-CdCd_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -6 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12811,13 +12657,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Ct u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12829,13 +12674,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 Cb u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12847,13 +12691,12 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} 5 CO u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12882,16 +12725,15 @@ label = "Cds-CdCd_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} -5 Cd u0 {2,S} {10,D} -6 Cd u0 {2,S} {7,D} -7 Sd u0 {6,D} -8 C u0 {3,D} -9 C u0 {4,D} -10 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) @@ -12901,16 +12743,14 @@ label = "Cds-CdCd_Cds-C=SC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {9,D} -4 Cd u0 {1,S} {10,D} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Sd u0 {5,D} -8 Sd u0 {6,D} -9 C u0 {3,D} -10 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12921,13 +12761,12 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 R u0 {2,S} 6 R u0 {2,S} -7 R u0 {2,S} -8 C u0 {3,D} +7 C u0 {3,D} """, kinetics = None, ) @@ -12938,13 +12777,11 @@ group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {7,S} {8,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Sd u0 {3,D} -6 Sd u0 {4,D} -7 R u0 {2,S} -8 R u0 {2,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -13029,12 +12866,12 @@ label = "Cds-OJDe_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) @@ -13118,10 +12955,10 @@ label = "Ct-H_Ct-De", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -13187,8 +13024,7 @@ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} 3 H u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {2,S} """, kinetics = None, ) @@ -13198,10 +13034,10 @@ label = "Ct-Cs_Ct-De", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -13267,8 +13103,7 @@ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} 3 Cs u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {2,S} """, kinetics = None, ) @@ -13278,10 +13113,10 @@ label = "Ct-De_Ct-H", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -13347,9 +13182,8 @@ """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {2,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -13438,10 +13272,10 @@ label = "Ct-De_Ct-De", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -13553,9 +13387,9 @@ label = "Ct-OneDe_N3t", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -13583,38 +13417,40 @@ ) entry( - index = 874, - label = "Od_Cdd", + index = 876, + label = "Od_CO", group = """ 1 *1 Od u0 {2,D} -2 *2 C u0 {1,D} {3,D} -3 R u0 {2,D} +2 *2 C u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 875, - label = "Od_Cdd-Od", + index = 877, + label = "Od_CO-HH", group = """ 1 *1 Od u0 {2,D} -2 *2 C u0 {1,D} {3,D} -3 O u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 876, - label = "Od_CO", + index = 877, + label = "Od_CO-NdH", group = """ -1 *1 Od u0 {2,D} -2 *2 C u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cs,Os,Ss] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -13632,132 +13468,130 @@ kinetics = None, ) - entry( index = 877, - label = "Od_CO-HH", + label = "Od_CO-NdNd", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cs,Os,Ss] u0 {2,S} +4 [Cs,Os,Ss] u0 {2,S} """, kinetics = None, ) + entry( index = 877, - label = "Od_CO-NdH", + label = "Od_CO-CsCs", group = """ 1 *1 Od u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,Os,Ss] u0 {2,S} -4 H u0 {2,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( index = 877, - label = "Od_CO-NdNd", + label = "Od_CO-DeH", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,Os,Ss] u0 {2,S} -4 [Cs,Os,Ss] u0 {2,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( index = 877, - label = "Od_CO-CsCs", + label = "Od_CO-CdH", group = """ 1 *1 Od u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +3 Cd u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( index = 877, - label = "Od_CO-DeH", + label = "Od_CO-CtH", group = """ 1 *1 Od u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 H u0 {2,S} +3 Ct u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( index = 877, - label = "Od_CO-CdH", + label = "Od_CO-DeNd", group = """ -1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} -4 H u0 {2,S} +1 *1 Od u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cs,Os,Ss] u0 {2,S} """, kinetics = None, ) entry( index = 877, - label = "Od_CO-CtH", + label = "Od_CO-CdCs", group = """ 1 *1 Od u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 H u0 {2,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( index = 877, - label = "Od_CO-DeNd", + label = "Od_CO-CtCs", group = """ 1 *1 Od u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO] u0 {2,S} -4 [Cs,Os,Ss] u0 {2,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CdCs", + index = 874, + label = "Od_Cdd", group = """ 1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} -4 Cs u0 {2,S} +2 *2 C u0 {1,D} {3,D} +3 R u0 {2,D} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CtCs", + index = 875, + label = "Od_Cdd-Od", group = """ 1 *1 Od u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} +2 *2 C u0 {1,D} {3,D} +3 O u0 {2,D} """, kinetics = None, ) @@ -13923,11 +13757,11 @@ label = "N3d-OneDe_Cds", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -5 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 R!H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -13983,9 +13817,9 @@ label = "N3d-OneDe_Od", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 Od u0 {1,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 Od u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -14055,10 +13889,10 @@ label = "N3d-H_N3d-OneDe", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -14080,9 +13914,9 @@ label = "N3d-OneDe_N3d", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -14156,9 +13990,9 @@ label = "N3t_Ct-OneDe", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} {3,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -14226,7 +14060,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 R u0 {2,S} 4 R u0 {2,S} """, @@ -14239,7 +14073,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} """, @@ -14252,7 +14086,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cs u0 {2,S} 4 H u0 {2,S} """, @@ -14265,7 +14099,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Os u0 {2,S} 4 H u0 {2,S} """, @@ -14278,7 +14112,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Os u0 {2,S} 4 Cs u0 {2,S} """, @@ -14291,7 +14125,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cs u0 {2,S} 4 Cs u0 {2,S} """, @@ -14303,10 +14137,10 @@ label = "Sd_Cds-OneDeH", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -4 H u0 {2,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -14317,7 +14151,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 H u0 {2,S} """, @@ -14330,7 +14164,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 H u0 {2,S} """, @@ -14343,7 +14177,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 CO u0 {2,S} 4 H u0 {2,S} """, @@ -14356,7 +14190,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 H u0 {2,S} 5 C u0 {3,D} @@ -14370,10 +14204,9 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} 4 H u0 {2,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -14383,10 +14216,10 @@ label = "Sd_Cds-OneDeCs", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -4 Cs u0 {2,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -14397,7 +14230,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 Cs u0 {2,S} """, @@ -14410,7 +14243,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 Cs u0 {2,S} """, @@ -14423,7 +14256,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 CO u0 {2,S} 4 Cs u0 {2,S} """, @@ -14436,7 +14269,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 Cs u0 {2,S} 5 C u0 {3,D} @@ -14450,10 +14283,9 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} 4 Cs u0 {2,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -14463,10 +14295,10 @@ label = "Sd_Cds-TwoDe", group = """ -1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {2,S} +1 *1 Sd u0 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {2,S} """, kinetics = None, ) @@ -14477,7 +14309,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 Ct u0 {2,S} """, @@ -14490,7 +14322,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 Cb u0 {2,S} """, @@ -14503,7 +14335,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} 4 CO u0 {2,S} """, @@ -14516,7 +14348,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 Cb u0 {2,S} """, @@ -14529,7 +14361,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} 4 CO u0 {2,S} """, @@ -14542,7 +14374,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 CO u0 {2,S} 4 CO u0 {2,S} """, @@ -14555,7 +14387,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 Ct u0 {2,S} 5 C u0 {3,D} @@ -14569,7 +14401,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 Cb u0 {2,S} 5 C u0 {3,D} @@ -14583,7 +14415,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 CO u0 {2,S} 5 C u0 {3,D} @@ -14597,10 +14429,9 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Ct u0 {2,S} -4 Cd u0 {2,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {2,S} """, kinetics = None, ) @@ -14611,10 +14442,9 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cb u0 {2,S} -4 Cd u0 {2,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {2,S} """, kinetics = None, ) @@ -14625,10 +14455,9 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 CO u0 {2,S} -4 Cd u0 {2,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {2,S} """, kinetics = None, ) @@ -14639,7 +14468,7 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} +2 *2 CS u0 {1,D} {3,S} {4,S} 3 Cd u0 {2,S} {5,D} 4 Cd u0 {2,S} {6,D} 5 C u0 {3,D} @@ -14654,11 +14483,10 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {6,D} -4 Cd u0 {2,S} {5,D} -5 Sd u0 {4,D} -6 C u0 {3,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 CS u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) @@ -14669,11 +14497,9 @@ group = """ 1 *1 Sd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 Sd u0 {3,D} -6 Sd u0 {4,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) @@ -14757,9 +14583,8 @@ label = "C=SJ", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 R u0 {1,S} +1 *3 CS u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -14769,9 +14594,8 @@ label = "C=SJ-H", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 H u0 {1,S} +1 *3 CS u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -14781,9 +14605,8 @@ label = "C=SJ-Cs", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cs u0 {1,S} +1 *3 CS u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) @@ -14793,9 +14616,8 @@ label = "C=SJ-Ct", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} +1 *3 CS u1 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) @@ -14805,9 +14627,8 @@ label = "C=SJ-Cb", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} +1 *3 CS u1 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) @@ -14817,9 +14638,8 @@ label = "C=SJ-CO", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 CO u0 {1,S} +1 *3 CS u1 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) @@ -14829,9 +14649,8 @@ label = "C=SJ-Os", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} +1 *3 CS u1 {2,S} +2 Os u0 {1,S} """, kinetics = None, ) @@ -14841,9 +14660,8 @@ label = "C=SJ-Ss", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Ss u0 {1,S} +1 *3 CS u1 {2,S} +2 Ss u0 {1,S} """, kinetics = None, ) @@ -14853,10 +14671,9 @@ label = "C=SJ-Cd", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *3 CS u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) @@ -14866,10 +14683,8 @@ label = "C=SJ-C=S", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +1 *3 CS u1 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) @@ -14927,9 +14742,9 @@ label = "CO_rad/OneDe", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -15186,10 +15001,10 @@ label = "CsJ-OneDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 [H,Cs,Os,Ss,N3s,N5s] u0 {1,S} -4 [H,Cs,Os,Ss,N3s,N5s] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [H,Cs,Os,Ss,N3s,N5s] u0 {1,S} +4 [H,Cs,Os,Ss,N3s,N5s] u0 {1,S} """, kinetics = None, ) @@ -15199,10 +15014,10 @@ label = "CsJ-OneDeHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15266,10 +15081,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) @@ -15279,10 +15093,10 @@ label = "CsJ-OneDeCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15346,10 +15160,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) @@ -15359,10 +15172,10 @@ label = "CsJ-OneDeOsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Os u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Os u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15372,10 +15185,10 @@ label = "CsJ-OneDeSsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Ss u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15385,10 +15198,10 @@ label = "CsJ-OneDeCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15452,10 +15265,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) @@ -15465,10 +15277,10 @@ label = "CsJ-OneDeOsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Os u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Os u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15478,10 +15290,10 @@ label = "CsJ-OneDeSsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Ss u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Ss u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15491,10 +15303,10 @@ label = "CsJ-OneDeOsOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Os u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) @@ -15504,10 +15316,10 @@ label = "CsJ-OneDeOsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Os u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) @@ -15517,10 +15329,10 @@ label = "CsJ-OneDeSsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Ss u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) @@ -15530,10 +15342,10 @@ label = "CsJ-OneDeNsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [N3s,N5s] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [N3s,N5s] u0 {1,S} """, kinetics = None, ) @@ -15543,10 +15355,10 @@ label = "CsJ-OneDeNsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Cs u0 {1,S} -4 [N3s,N5s] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Cs u0 {1,S} +4 [N3s,N5s] u0 {1,S} """, kinetics = None, ) @@ -15556,10 +15368,10 @@ label = "CsJ-TwoDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [H,Cs,Os,Ss] u0 {1,S} """, kinetics = None, ) @@ -15569,10 +15381,10 @@ label = "CsJ-TwoDeH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15704,9 +15516,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -15718,9 +15529,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -15732,9 +15542,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -15761,10 +15570,9 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} """, kinetics = None, ) @@ -15775,11 +15583,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} """, kinetics = None, ) @@ -15789,10 +15595,10 @@ label = "CsJ-TwoDeCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15924,9 +15730,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -15938,9 +15743,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -15952,9 +15756,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -15981,10 +15784,9 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} """, kinetics = None, ) @@ -15995,11 +15797,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} """, kinetics = None, ) @@ -16009,10 +15809,10 @@ label = "CsJ-TwoDeOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) @@ -16022,10 +15822,10 @@ label = "CsJ-TwoDeSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) @@ -16035,10 +15835,10 @@ label = "CsJ-ThreeDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -4 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -16189,11 +15989,10 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +2 C u0 {1,D} {4,S} {5,S} +3 CS u0 {1,S} +4 R u0 {2,S} 5 R u0 {2,S} -6 R u0 {2,S} """, kinetics = None, ) @@ -16287,8 +16086,8 @@ label = "OJ-OneDe", group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -16298,8 +16097,8 @@ label = "O_rad/OneDe", group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -16397,8 +16196,8 @@ label = "SsJ-OneDe", group = """ -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *3 Ss u1 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -16454,8 +16253,7 @@ group = """ 1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 Sd u0 {2,D} +2 CS u0 {1,S} """, kinetics = None, ) @@ -16564,9 +16362,9 @@ label = "N3sJ-OneDeH", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 H u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -16576,9 +16374,9 @@ label = "N3sJ-OneDeCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 Cs u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -16588,9 +16386,9 @@ label = "N3sJ-TwoDe", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} -3 [Cd,Ct,Cb,CO,N3d,N5d] u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} """, kinetics = None, ) @@ -18000,3 +17798,5 @@ # """, # ) + + diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 6633812ba2..c3ec06a7e8 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -130,8 +130,7 @@ group = """ 1 * Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 Sd u0 {2,D} +2 CS u0 {1,S} """, kinetics = None, ) @@ -291,8 +290,8 @@ 1 * C u1 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} 3 R!H u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -305,8 +304,8 @@ 1 * C u1 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} 3 [Cs,O] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -319,8 +318,8 @@ 1 * C u1 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -333,8 +332,8 @@ 1 * C u1 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} 3 Cd u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) @@ -344,9 +343,9 @@ label = "Cd_allenic", group = """ -1 * C u1 {2,D} {3,S} -2 Cdd u0 {1,D} -3 R u0 {1,S} +1 * C u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) @@ -428,9 +427,8 @@ label = "C=SJ", group = """ -1 * Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 R u0 {1,S} +1 * CS u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -440,9 +438,8 @@ label = "C=SJ-H", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 H u0 {1,S} -3 Sd u0 {1,D} """, kinetics = None, ) @@ -452,9 +449,8 @@ label = "C=SJ-C", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 C u0 {1,S} -3 Sd u0 {1,D} """, kinetics = None, ) @@ -464,9 +460,8 @@ label = "C=SJ-Cs", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 Cs u0 {1,S} -3 Sd u0 {1,D} """, kinetics = None, ) @@ -476,9 +471,8 @@ label = "C=SJ-Ss", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 Ss u0 {1,S} -3 Sd u0 {1,D} """, kinetics = None, ) @@ -795,6 +789,21 @@ kinetics = None, ) +entry( + index = 66, + label = "C_rad_cyclopentadiene", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} +""", + kinetics = None, +) + entry( index = 60, label = "CsJ-CSH", @@ -867,10 +876,9 @@ group = """ 1 * C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) @@ -888,21 +896,6 @@ kinetics = None, ) -entry( - index = 66, - label = "C_rad_cyclopentadiene", - group = -""" -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {4,D} {5,S} -""", - kinetics = None, -) - entry( index = 67, label = "C_ter_rad", @@ -1118,10 +1111,9 @@ group = """ 1 * C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) @@ -1199,9 +1191,8 @@ """ 1 * C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Ss u0 {1,S} -5 Sd u0 {3,D} """, kinetics = None, ) @@ -1416,13 +1407,10 @@ ) forbidden( - label = "O4", + label = "Cl", group = """ -1 O u1 {2,S} -2 *1 O u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 O u1 {3,S} +1 *1 Cl u1 """, shortDesc = u"""""", longDesc = @@ -1432,10 +1420,10 @@ ) forbidden( - label = "Cl", + label = "Cl_2", group = """ -1 *1 Cl u1 +1 *12 Cl u1 """, shortDesc = u"""""", longDesc = @@ -1445,14 +1433,18 @@ ) forbidden( - label = "Cl_2", + label = "O4", group = """ -1 *12 Cl u1 +1 O u1 {2,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 O u1 {3,S} """, shortDesc = u"""""", longDesc = u""" """, -) \ No newline at end of file +) + diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index 443be52f4c..05af86e9ed 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -42,18 +42,6 @@ kinetics = None, ) -entry( - index = 227, - label = "S-RRrad", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 R u1 {1,S} -3 R u0 {1,S} -""", - kinetics = None, -) - entry( index = 4, label = "S-HH", @@ -301,78 +289,78 @@ ) entry( - index = 20, - label = "S-CtH", + index = 23, + label = "S-CdH", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Ct u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 21, - label = "S-CbH", + index = 24, + label = "S-Cds(H)H", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cb u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) entry( - index = 22, - label = "S-COH", + index = 25, + label = "S-Cds(Cs)H", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 CO u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 23, - label = "S-CdH", + index = 20, + label = "S-CtH", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 24, - label = "S-Cds(H)H", + index = 21, + label = "S-CbH", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 25, - label = "S-Cds(Cs)H", + index = 22, + label = "S-COH", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +3 CO u0 {1,S} """, kinetics = None, ) @@ -384,8 +372,7 @@ """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 CS u0 {1,S} """, kinetics = None, ) @@ -640,91 +627,91 @@ ) entry( - index = 44, - label = "S-HCt", + index = 48, + label = "S-HCd", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 Ct u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 45, - label = "S-HCb", + index = 49, + label = "S-HCds(H)", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 Cb u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) entry( - index = 46, - label = "S-HCO", + index = 50, + label = "S-HCds(Cs)", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 CO u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 47, - label = "S-HCO(H)", + index = 44, + label = "S-HCt", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 CO u0 {1,S} {4,S} -4 H u0 {3,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 48, - label = "S-HCd", + index = 45, + label = "S-HCb", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 49, - label = "S-HCds(H)", + index = 46, + label = "S-HCO", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 50, - label = "S-HCds(Cs)", + index = 47, + label = "S-HCO(H)", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +3 *2 CO u0 {1,S} {4,S} +4 H u0 {3,S} """, kinetics = None, ) @@ -736,8 +723,7 @@ """ 1 *1 Ss u0 {2,S} {3,S} 2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 *2 CS u0 {1,S} """, kinetics = None, ) @@ -1433,719 +1419,611 @@ ) entry( - index = 91, - label = "S-CsCt", + index = 122, + label = "S-CsCd", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} +2 *2 Cd u0 {1,S} {4,D} 3 Cs u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) entry( - index = 92, - label = "S-Cs(HHH)Ct", + index = 123, + label = "S-Cs(HHH)Cds(H)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} 6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 93, - label = "S-Cs(CsHH)Ct", + index = 124, + label = "S-Cs(CsHH)Cds(H)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 94, - label = "S-Cs(CsCsH)Ct", + index = 125, + label = "S-Cs(CsCsH)Cds(H)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 95, - label = "S-Cs(CsCsCs)Ct", + index = 126, + label = "S-Cs(CsCsCs)Cds(H)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} 6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 96, - label = "S-CtCs", + index = 127, + label = "S-Cs(HHH)Cds(Cs)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 97, - label = "S-CtCs(HHH)", + index = 128, + label = "S-Cs(CsHH)Cds(Cs)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 98, - label = "S-CtCs(CsHH)", + index = 129, + label = "S-Cs(CsCsH)Cds(Cs)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 99, - label = "S-CtCs(CsCsH)", + index = 130, + label = "S-Cs(CsCsCs)Cds(Cs)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 100, - label = "S-CtCs(CsCsCs)", + index = 131, + label = "S-CdCs", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 Cd u0 {1,S} {4,D} +3 *2 Cs u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) entry( - index = 101, - label = "S-CsCb", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 102, - label = "S-Cs(HHH)Cb", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 103, - label = "S-Cs(CsHH)Cb", + index = 132, + label = "S-Cds(H)Cs(HHH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} 6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 104, - label = "S-Cs(CsCsH)Cb", + index = 133, + label = "S-Cds(H)Cs(CsHH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 105, - label = "S-Cs(CsCsCs)Cb", + index = 134, + label = "S-Cds(H)Cs(CsCsH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} 6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 106, - label = "S-CbCs", + index = 135, + label = "S-Cds(H)Cs(CsCsCs)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 107, - label = "S-CbCs(HHH)", + index = 136, + label = "S-Cds(Cs)Cs(HHH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} 6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 108, - label = "S-CbCs(CsHH)", + index = 137, + label = "S-Cds(Cs)Cs(CsHH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 109, - label = "S-CbCs(CsCsH)", + index = 138, + label = "S-Cds(Cs)Cs(CsCsH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 110, - label = "S-CbCs(CsCsCs)", + index = 139, + label = "S-Cds(Cs)Cs(CsCsCs)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} 6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 111, - label = "S-CsCO", + index = 91, + label = "S-CsCt", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} +2 *2 Ct u0 {1,S} 3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 112, - label = "S-COCs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 113, - label = "S-CtCt", + index = 92, + label = "S-Cs(HHH)Ct", group = """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 Ct u0 {1,S} -3 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 114, - label = "S-CtCb", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 115, - label = "S-CbCt", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 116, - label = "S-CtCO", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 117, - label = "S-COCt", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 118, - label = "S-CbCb", + index = 93, + label = "S-Cs(CsHH)Ct", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cb u0 {1,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 119, - label = "S-CbCO", + index = 94, + label = "S-Cs(CsCsH)Ct", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cb u0 {1,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 120, - label = "S-COCb", + index = 95, + label = "S-Cs(CsCsCs)Ct", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cb u0 {1,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 121, - label = "S-COCO", + index = 96, + label = "S-CtCs", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 CO u0 {1,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 122, - label = "S-CsCd", + index = 97, + label = "S-CtCs(HHH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cs u0 {1,S} -4 C u0 {2,D} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 123, - label = "S-Cs(HHH)Cds(H)", + index = 98, + label = "S-CtCs(CsHH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} 6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} """, kinetics = None, ) entry( - index = 124, - label = "S-Cs(CsHH)Cds(H)", + index = 99, + label = "S-CtCs(CsCsH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 125, - label = "S-Cs(CsCsH)Cds(H)", + index = 100, + label = "S-CtCs(CsCsCs)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} 6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} """, kinetics = None, ) entry( - index = 126, - label = "S-Cs(CsCsCs)Cds(H)", + index = 101, + label = "S-CsCb", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 127, - label = "S-Cs(HHH)Cds(Cs)", + index = 102, + label = "S-Cs(HHH)Cb", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} 6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} """, kinetics = None, ) entry( - index = 128, - label = "S-Cs(CsHH)Cds(Cs)", + index = 103, + label = "S-Cs(CsHH)Cb", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 129, - label = "S-Cs(CsCsH)Cds(Cs)", + index = 104, + label = "S-Cs(CsCsH)Cb", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 130, - label = "S-Cs(CsCsCs)Cds(Cs)", + index = 105, + label = "S-Cs(CsCsCs)Cb", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} 6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 131, - label = "S-CdCs", + index = 106, + label = "S-CbCs", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 Cb u0 {1,S} 3 *2 Cs u0 {1,S} -4 C u0 {2,D} """, kinetics = None, ) entry( - index = 132, - label = "S-Cds(H)Cs(HHH)", + index = 107, + label = "S-CbCs(HHH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} 6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 133, - label = "S-Cds(H)Cs(CsHH)", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 134, - label = "S-Cds(H)Cs(CsCsH)", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} """, kinetics = None, ) entry( - index = 135, - label = "S-Cds(H)Cs(CsCsCs)", + index = 108, + label = "S-CbCs(CsHH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 136, - label = "S-Cds(Cs)Cs(HHH)", + index = 109, + label = "S-CbCs(CsCsH)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} 6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} """, kinetics = None, ) entry( - index = 137, - label = "S-Cds(Cs)Cs(CsHH)", + index = 110, + label = "S-CbCs(CsCsCs)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} 6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} """, kinetics = None, ) entry( - index = 138, - label = "S-Cds(Cs)Cs(CsCsH)", + index = 111, + label = "S-CsCO", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 *2 CO u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 139, - label = "S-Cds(Cs)Cs(CsCsCs)", + index = 112, + label = "S-COCs", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 CO u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) @@ -2156,9 +2034,8 @@ group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} +2 *2 CS u0 {1,S} 3 Cs u0 {1,S} -4 Sd u0 {2,D} """, kinetics = None, ) @@ -2169,9 +2046,22 @@ group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 CS u0 {1,S} 3 *2 Cs u0 {1,S} -4 Sd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 154, + label = "S-CdCd", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) @@ -2254,15 +2144,100 @@ kinetics = None, ) +entry( + index = 155, + label = "S-CdC=S", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 CS u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 156, + label = "S-C=SCd", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 CS u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 113, + label = "S-CtCt", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 Ct u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 114, + label = "S-CtCb", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 Cb u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 115, + label = "S-CbCt", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 Cb u0 {1,S} +3 *2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 116, + label = "S-CtCO", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 CO u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 117, + label = "S-COCt", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 CO u0 {1,S} +3 *2 Ct u0 {1,S} +""", + kinetics = None, +) + entry( index = 148, label = "S-CtC=S", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} +2 *2 CS u0 {1,S} 3 Ct u0 {1,S} -4 Sd u0 {2,D} """, kinetics = None, ) @@ -2273,103 +2248,104 @@ group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 CS u0 {1,S} 3 *2 Ct u0 {1,S} -4 Sd u0 {2,D} """, kinetics = None, ) entry( - index = 150, - label = "S-CbC=S", + index = 118, + label = "S-CbCb", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} +2 *2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Sd u0 {2,D} """, kinetics = None, ) entry( - index = 151, - label = "S-C=SCb", + index = 119, + label = "S-CbCO", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 *2 CO u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 120, + label = "S-COCb", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 CO u0 {1,S} 3 *2 Cb u0 {1,S} -4 Sd u0 {2,D} """, kinetics = None, ) entry( - index = 152, - label = "S-COC=S", + index = 150, + label = "S-CbC=S", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 CO u0 {1,S} -4 Sd u0 {2,D} +2 *2 CS u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 153, - label = "S-C=SCO", + index = 151, + label = "S-C=SCb", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 CO u0 {1,S} -4 Sd u0 {2,D} +2 CS u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 154, - label = "S-CdCd", + index = 121, + label = "S-COCO", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 C u0 {2,D} +2 *2 CO u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) entry( - index = 155, - label = "S-CdC=S", + index = 152, + label = "S-COC=S", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 Sd u0 {2,D} +2 *2 CS u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) entry( - index = 156, - label = "S-C=SCd", + index = 153, + label = "S-C=SCO", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {5,D} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 Sd u0 {2,D} +2 CS u0 {1,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) @@ -2380,10 +2356,8 @@ group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Sd u0 {2,D} -5 Sd u0 {3,D} +2 *2 CS u0 {1,S} +3 CS u0 {1,S} """, kinetics = None, ) @@ -2561,81 +2535,45 @@ label = "S-Cs(CsHH)Ss(Ss)", group = """ -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 170, - label = "S-Cs(CsCsH)Ss(Ss)", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 171, - label = "S-Cs(CsCsCs)Ss(Ss)", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Ss u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 172, - label = "S-CtSs", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Ct u0 {1,S} +1 *1 Ss u0 {2,S} {3,S} +2 *2 Ss u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Ss u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 173, - label = "S-CbSs", + index = 170, + label = "S-Cs(CsCsH)Ss(Ss)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Cb u0 {1,S} +2 *2 Ss u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Ss u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 174, - label = "S-COSs", + index = 171, + label = "S-Cs(CsCsCs)Ss(Ss)", group = """ 1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 CO u0 {1,S} +2 *2 Ss u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Ss u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) @@ -2743,6 +2681,42 @@ kinetics = None, ) +entry( + index = 172, + label = "S-CtSs", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 Ss u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 173, + label = "S-CbSs", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 Ss u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 174, + label = "S-COSs", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 Ss u0 {1,S} +3 CO u0 {1,S} +""", + kinetics = None, +) + entry( index = 182, label = "S-C=SSs", @@ -2750,8 +2724,7 @@ """ 1 *1 Ss u0 {2,S} {3,S} 2 *2 Ss u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 CS u0 {1,S} """, kinetics = None, ) @@ -2972,42 +2945,6 @@ kinetics = None, ) -entry( - index = 197, - label = "S-SsCt", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 198, - label = "S-SsCb", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 199, - label = "S-SsCO", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 CO u0 {1,S} -""", - kinetics = None, -) - entry( index = 200, label = "S-SsCd", @@ -3111,6 +3048,42 @@ kinetics = None, ) +entry( + index = 197, + label = "S-SsCt", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 Ss u0 {1,S} +3 *2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 198, + label = "S-SsCb", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 Ss u0 {1,S} +3 *2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 199, + label = "S-SsCO", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 Ss u0 {1,S} +3 *2 CO u0 {1,S} +""", + kinetics = None, +) + entry( index = 207, label = "S-SsC=S", @@ -3118,8 +3091,7 @@ """ 1 *1 Ss u0 {2,S} {3,S} 2 Ss u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 *2 CS u0 {1,S} """, kinetics = None, ) @@ -3363,6 +3335,30 @@ """, kinetics = None, ) + +entry( + index = 227, + label = "S-RRrad", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 R u1 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 337, + label = "Y_2centeradjbirad", + group = +""" +1 *3 [Ct,Os,Ss] u1 {2,[S,T]} +2 [Ct,Os,Ss] u1 {1,[S,T]} +""", + kinetics = None, +) + entry( index = 229, label = "S2b", @@ -3375,396 +3371,426 @@ ) entry( - index = 226, - label = "HJ", + index = 338, + label = "O2b", group = """ -1 *3 H u1 +1 *3 Os u1 {2,S} +2 Os u1 {1,S} """, kinetics = None, ) entry( - index = 227, - label = "CJ", + index = 339, + label = "C2b", group = """ -1 *3 C u1 +1 *3 Ct u1 {2,T} +2 Ct u1 {1,T} """, kinetics = None, ) entry( - index = 228, - label = "CbJ", + index = 334, + label = "Y_1centerbirad", group = """ -1 *3 Cb u1 +1 *3 [Cs,Cd,O,S] u2 """, kinetics = None, ) entry( - index = 229, - label = "CtJ", + index = 335, + label = "O_atom_triplet", group = """ -1 *3 Ct u1 {2,T} -2 C u0 {1,T} +1 *3 O u2 """, kinetics = None, ) entry( - index = 230, - label = "CdsJ", + index = 336, + label = "CH2_triplet", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} +1 *3 Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 231, - label = "CdsJ-H", + index = 226, + label = "HJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} +1 *3 H u1 """, kinetics = None, ) entry( - index = 232, - label = "CdsJ-Cs", + index = 227, + label = "CJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( - index = 233, - label = "CdsJ-Ct", + index = 255, + label = "CsJ", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ct u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 234, - label = "CdsJ-Cb", + index = 256, + label = "CsJ-HHH", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cb u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 235, - label = "CdsJ-CO", + index = 257, + label = "CsJ-CsHH", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 258, + label = "CsJ-CsCsH", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 CO u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 236, - label = "CdsJ-Os", + index = 259, + label = "CsJ-CsCsCs", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 237, - label = "CdsJ-Ss", + index = 260, + label = "CsJ-OsHH", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Os u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 238, - label = "CdsJ-Cd", + index = 261, + label = "CsJ-OsCsH", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Os u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 239, - label = "CdsJ-C=S", + index = 262, + label = "CsJ-OsCsCs", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Os u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 240, - label = "C=SJ", + index = 263, + label = "CsJ-OsOsH", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Os u0 {1,S} +3 Os u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 241, - label = "C=SJ-H", + index = 264, + label = "CsJ-OsOsCs", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Os u0 {1,S} +3 Os u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 242, - label = "C=SJ-Cs", + index = 265, + label = "CsJ-OsOsOs", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Os u0 {1,S} +3 Os u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 243, - label = "C=SJ-Ct", + index = 266, + label = "CsJ-SsHH", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Ct u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ss u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 244, - label = "C=SJ-Cb", + index = 267, + label = "CsJ-SsCsH", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cb u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ss u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 245, - label = "C=SJ-CO", + index = 268, + label = "CsJ-SsCsCs", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 CO u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ss u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 246, - label = "C=SJ-Os", + index = 269, + label = "CsJ-SsSsH", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ss u0 {1,S} +3 Ss u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 247, - label = "C=SJ-Ss", + index = 270, + label = "CsJ-SsSsCs", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ss u0 {1,S} 3 Ss u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 248, - label = "C=SJ-Cd", + index = 271, + label = "CsJ-SsSsSs", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ss u0 {1,S} +3 Ss u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 249, - label = "C=SJ-C=S", + index = 272, + label = "CsJ-OneDe", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Sd u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [H,Cs,Os,Ss] u0 {1,S} +4 [H,Cs,Os,Ss] u0 {1,S} """, kinetics = None, ) entry( - index = 250, - label = "CO_rad", + index = 273, + label = "CsJ-OneDeHH", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 251, - label = "CO_pri_rad", + index = 277, + label = "CsJ-CdHH", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 252, - label = "CO_sec_rad", + index = 274, + label = "CsJ-CtHH", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 253, - label = "CO_rad/NonDe", + index = 275, + label = "CsJ-CbHH", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 254, - label = "CO_rad/OneDe", + index = 276, + label = "CsJ-COHH", group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 255, - label = "CsJ", + index = 278, + label = "CsJ-C=SHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 256, - label = "CsJ-HHH", + index = 279, + label = "CsJ-OneDeCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 257, - label = "CsJ-CsHH", + index = 283, + label = "CsJ-CdCsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} 4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 258, - label = "CsJ-CsCsH", + index = 280, + label = "CsJ-CtCsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +2 Ct u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -3772,38 +3798,38 @@ ) entry( - index = 259, - label = "CsJ-CsCsCs", + index = 281, + label = "CsJ-CbCsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +2 Cb u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 260, - label = "CsJ-OsHH", + index = 282, + label = "CsJ-COCsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} -3 H u0 {1,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} 4 H u0 {1,S} """, kinetics = None, ) entry( - index = 261, - label = "CsJ-OsCsH", + index = 284, + label = "CsJ-C=SCsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} """, @@ -3811,90 +3837,91 @@ ) entry( - index = 262, - label = "CsJ-OsCsCs", + index = 285, + label = "CsJ-OneDeOsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Os u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 263, - label = "CsJ-OsOsH", + index = 286, + label = "CsJ-OneDeSsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} -3 Os u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Ss u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 264, - label = "CsJ-OsOsCs", + index = 287, + label = "CsJ-OneDeCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} -3 Os u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 265, - label = "CsJ-OsOsOs", + index = 291, + label = "CsJ-CdCsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Os u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 266, - label = "CsJ-SsHH", + index = 288, + label = "CsJ-CtCsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 267, - label = "CsJ-SsCsH", + index = 289, + label = "CsJ-CbCsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 Cb u0 {1,S} 3 Cs u0 {1,S} -4 H u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 268, - label = "CsJ-SsCsCs", + index = 290, + label = "CsJ-COCsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} +2 CO u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -3902,941 +3929,872 @@ ) entry( - index = 269, - label = "CsJ-SsSsH", + index = 292, + label = "CsJ-C=SCsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 270, - label = "CsJ-SsSsCs", + index = 293, + label = "CsJ-OneDeOsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Os u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 271, - label = "CsJ-SsSsSs", + index = 294, + label = "CsJ-OneDeSsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Ss u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 272, - label = "CsJ-OneDe", + index = 295, + label = "CsJ-OneDeOsOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [H,Cs,Os,Ss] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +3 Os u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 273, - label = "CsJ-OneDeHH", + index = 296, + label = "CsJ-OneDeOsSs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 Os u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 274, - label = "CsJ-CtHH", + index = 297, + label = "CsJ-OneDeSsSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Ss u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 275, - label = "CsJ-CbHH", + index = 298, + label = "CsJ-TwoDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [H,Cs,Os,Ss] u0 {1,S} """, kinetics = None, ) entry( - index = 276, - label = "CsJ-COHH", + index = 299, + label = "CsJ-TwoDeH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 277, - label = "CsJ-CdHH", + index = 312, + label = "CsJ-CdCdH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 278, - label = "CsJ-C=SHH", + index = 306, + label = "CsJ-CdCtH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 279, - label = "CsJ-OneDeCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 280, - label = "CsJ-CtCsH", + index = 307, + label = "CsJ-CdCbH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} 4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 281, - label = "CsJ-CbCsH", + index = 308, + label = "CsJ-CdCOH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} 4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 282, - label = "CsJ-COCsH", + index = 313, + label = "CsJ-CdC=SH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 283, - label = "CsJ-CdCsH", + index = 300, + label = "CsJ-CtCtH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 C u0 {2,D} """, kinetics = None, ) entry( - index = 284, - label = "CsJ-C=SCsH", + index = 301, + label = "CsJ-CtCbH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} """, kinetics = None, ) entry( - index = 285, - label = "CsJ-OneDeOsH", + index = 302, + label = "CsJ-CtCOH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 286, - label = "CsJ-OneDeSsH", + index = 309, + label = "CsJ-CtC=SH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 287, - label = "CsJ-OneDeCsCs", + index = 303, + label = "CsJ-CbCbH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 288, - label = "CsJ-CtCsCs", + index = 304, + label = "CsJ-CbCOH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 289, - label = "CsJ-CbCsCs", + index = 310, + label = "CsJ-CbC=SH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 290, - label = "CsJ-COCsCs", + index = 305, + label = "CsJ-COCOH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 291, - label = "CsJ-CdCsCs", + index = 311, + label = "CsJ-COC=SH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 292, - label = "CsJ-C=SCsCs", + index = 314, + label = "CsJ-C=SC=SH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Sd u0 {2,D} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 293, - label = "CsJ-OneDeOsCs", + index = 315, + label = "CsJ-TwoDeCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 294, - label = "CsJ-OneDeSsCs", + index = 328, + label = "CsJ-CdCdCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 295, - label = "CsJ-OneDeOsOs", + index = 322, + label = "CsJ-CdCtCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Os u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 296, - label = "CsJ-OneDeOsSs", + index = 323, + label = "CsJ-CdCbCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Os u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 297, - label = "CsJ-OneDeSsSs", + index = 324, + label = "CsJ-CdCOCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Ss u0 {1,S} -4 Ss u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 298, - label = "CsJ-TwoDe", + index = 329, + label = "CsJ-CdC=SCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [H,Cs,Os,Ss] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 299, - label = "CsJ-TwoDeH", + index = 316, + label = "CsJ-CtCtCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 300, - label = "CsJ-CtCtH", + index = 317, + label = "CsJ-CtCbCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 H u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 301, - label = "CsJ-CtCbH", + index = 318, + label = "CsJ-CtCOCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 302, - label = "CsJ-CtCOH", + index = 325, + label = "CsJ-CtC=SCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 303, - label = "CsJ-CbCbH", + index = 319, + label = "CsJ-CbCbCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 H u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 304, - label = "CsJ-CbCOH", + index = 320, + label = "CsJ-CbCOCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 CO u0 {1,S} -4 H u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 305, - label = "CsJ-COCOH", + index = 326, + label = "CsJ-CbC=SCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 306, - label = "CsJ-CdCtH", + index = 321, + label = "CsJ-COCOCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 307, - label = "CsJ-CdCbH", + index = 327, + label = "CsJ-COC=SCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 308, - label = "CsJ-CdCOH", + index = 330, + label = "CsJ-C=SC=SCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 309, - label = "CsJ-CtC=SH", + index = 331, + label = "CsJ-TwoDeOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Sd u0 {3,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 Os u0 {1,S} """, kinetics = None, ) entry( - index = 310, - label = "CsJ-CbC=SH", + index = 332, + label = "CsJ-TwoDeSs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Sd u0 {3,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 311, - label = "CsJ-COC=SH", + index = 333, + label = "CsJ-ThreeDe", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Sd u0 {3,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 312, - label = "CsJ-CdCdH", + index = 230, + label = "CdsJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 313, - label = "CsJ-CdC=SH", + index = 231, + label = "CdsJ-H", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 Sd u0 {3,D} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 314, - label = "CsJ-C=SC=SH", + index = 232, + label = "CdsJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 315, - label = "CsJ-TwoDeCs", + index = 238, + label = "CdsJ-Cd", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 316, - label = "CsJ-CtCtCs", + index = 233, + label = "CdsJ-Ct", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 317, - label = "CsJ-CtCbCs", + index = 234, + label = "CdsJ-Cb", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 318, - label = "CsJ-CtCOCs", + index = 235, + label = "CdsJ-CO", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 CO u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 319, - label = "CsJ-CbCbCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 320, - label = "CsJ-CbCOCs", + index = 239, + label = "CdsJ-C=S", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 CS u0 {1,S} """, kinetics = None, ) entry( - index = 321, - label = "CsJ-COCOCs", + index = 236, + label = "CdsJ-Os", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Os u0 {1,S} """, kinetics = None, ) entry( - index = 322, - label = "CsJ-CdCtCs", + index = 237, + label = "CdsJ-Ss", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 323, - label = "CsJ-CdCbCs", + index = 229, + label = "CtJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 Ct u1 {2,T} +2 C u0 {1,T} """, kinetics = None, ) entry( - index = 324, - label = "CsJ-CdCOCs", + index = 228, + label = "CbJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 Cb u1 """, kinetics = None, ) entry( - index = 325, - label = "CsJ-CtC=SCs", + index = 240, + label = "C=SJ", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Sd u0 {3,D} +1 *3 CS u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 326, - label = "CsJ-CbC=SCs", + index = 241, + label = "C=SJ-H", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Sd u0 {3,D} +1 *3 CS u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 327, - label = "CsJ-COC=SCs", + index = 242, + label = "C=SJ-Cs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Sd u0 {3,D} +1 *3 CS u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 328, - label = "CsJ-CdCdCs", + index = 248, + label = "C=SJ-Cd", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *3 CS u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 329, - label = "CsJ-CdC=SCs", + index = 243, + label = "C=SJ-Ct", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 Sd u0 {3,D} +1 *3 CS u1 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 330, - label = "CsJ-C=SC=SCs", + index = 244, + label = "C=SJ-Cb", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Sd u0 {2,D} -6 Sd u0 {3,D} +1 *3 CS u1 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 331, - label = "CsJ-TwoDeOs", + index = 245, + label = "C=SJ-CO", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Os u0 {1,S} +1 *3 CS u1 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 332, - label = "CsJ-TwoDeSs", + index = 249, + label = "C=SJ-C=S", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Ss u0 {1,S} +1 *3 CS u1 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 333, - label = "CsJ-ThreeDe", + index = 246, + label = "C=SJ-Os", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 CS u1 {2,S} +2 Os u0 {1,S} """, kinetics = None, ) entry( - index = 334, - label = "Y_1centerbirad", + index = 247, + label = "C=SJ-Ss", group = """ -1 *3 [Cs,Cd,O,S] u2 +1 *3 CS u1 {2,S} +2 Ss u0 {1,S} """, kinetics = None, ) entry( - index = 335, - label = "O_atom_triplet", + index = 250, + label = "CO_rad", group = """ -1 *3 O u2 +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 336, - label = "CH2_triplet", + index = 251, + label = "CO_pri_rad", group = """ -1 *3 Cs u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 337, - label = "Y_2centeradjbirad", + index = 252, + label = "CO_sec_rad", group = """ -1 *3 [Ct,Os,Ss] u1 {2,[S,T]} -2 [Ct,Os,Ss] u1 {1,[S,T]} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 338, - label = "O2b", + index = 253, + label = "CO_rad/NonDe", group = """ -1 *3 Os u1 {2,S} -2 Os u1 {1,S} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 339, - label = "C2b", + index = 254, + label = "CO_rad/OneDe", group = """ -1 *3 Ct u1 {2,T} -2 Ct u1 {1,T} +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) @@ -4966,8 +4924,20 @@ label = "SsJ-OneDe", group = """ -1 *3 Ss u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *3 Ss u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 355, + label = "SsJ-Cd", + group = +""" +1 *3 Ss u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) @@ -5005,26 +4975,13 @@ kinetics = None, ) -entry( - index = 355, - label = "SsJ-Cd", - group = -""" -1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - kinetics = None, -) - entry( index = 356, label = "SsJ-C=S", group = """ 1 *3 Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 Sd u0 {2,D} +2 CS u0 {1,S} """, kinetics = None, ) @@ -5393,7 +5350,6 @@ """ ) - forbidden( label = "OS_birad_singlet", group = diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py index d43a453e2b..b92a062aef 100644 --- a/input/kinetics/families/Substitution_O/groups.py +++ b/input/kinetics/families/Substitution_O/groups.py @@ -365,19 +365,6 @@ kinetics = None, ) -entry( - index = 27, - label = "O-C=OH", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 28, label = "O-HC", @@ -689,19 +676,6 @@ kinetics = None, ) -entry( - index = 50, - label = "O-HC=O", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 51, label = "O-CC", @@ -2110,32 +2084,6 @@ kinetics = None, ) -entry( - index = 139, - label = "O-CsC=O", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cs u0 {1,S} -4 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 140, - label = "O-C=OCs", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 Cs u0 {1,S} -4 Od u0 {2,D} -""", - kinetics = None, -) - entry( index = 141, label = "O-CdCt", @@ -2214,84 +2162,6 @@ kinetics = None, ) -entry( - index = 147, - label = "O-CtC=O", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Ct u0 {1,S} -4 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 148, - label = "O-C=OCt", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 Ct u0 {1,S} -4 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 149, - label = "O-CbC=O", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cb u0 {1,S} -4 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 150, - label = "O-C=OCb", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 Cb u0 {1,S} -4 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 151, - label = "O-COC=O", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 CO u0 {1,S} -4 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 152, - label = "O-C=OCO", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 CO u0 {1,S} -4 Od u0 {2,D} -""", - kinetics = None, -) - entry( index = 153, label = "O-CdCd", @@ -2306,48 +2176,6 @@ kinetics = None, ) -entry( - index = 154, - label = "O-CdC=O", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 155, - label = "O-C=OCd", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 Cd u0 {1,S} {5,D} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 Od u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 156, - label = "O-C=OC=O", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Od u0 {2,D} -5 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 157, label = "O-CS", @@ -2703,19 +2531,6 @@ kinetics = None, ) -entry( - index = 181, - label = "O-C=OOs", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 *2 Os u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 182, label = "O-SC", @@ -3071,19 +2886,6 @@ kinetics = None, ) -entry( - index = 206, - label = "O-OsC=O", - group = -""" -1 *1 Os u0 {2,S} {3,S} -2 Os u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 207, label = "O-OsH", @@ -3484,27 +3286,13 @@ kinetics = None, ) -entry( - index = 240, - label = "CdsJ-C=O", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 241, label = "C=OJ", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 R u0 {1,S} +1 *3 CO u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) @@ -3514,9 +3302,8 @@ label = "C=OJ-H", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 H u0 {1,S} +1 *3 CO u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -3526,9 +3313,8 @@ label = "C=OJ-Cs", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 Cs u0 {1,S} +1 *3 CO u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) @@ -3538,9 +3324,8 @@ label = "C=OJ-Ct", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 Ct u0 {1,S} +1 *3 CO u1 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) @@ -3550,9 +3335,8 @@ label = "C=OJ-Cb", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 Cb u0 {1,S} +1 *3 CO u1 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) @@ -3562,9 +3346,8 @@ label = "C=OJ-CO", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 CO u0 {1,S} +1 *3 CO u1 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) @@ -3574,9 +3357,8 @@ label = "C=OJ-Os", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 Os u0 {1,S} +1 *3 CO u1 {2,S} +2 Os u0 {1,S} """, kinetics = None, ) @@ -3586,23 +3368,9 @@ label = "C=OJ-Cd", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 250, - label = "C=OJ-C=O", - group = -""" -1 *3 Cd u1 {2,D} {3,S} -2 Od u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 Od u0 {3,D} +1 *3 CO u1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) @@ -3829,20 +3597,6 @@ kinetics = None, ) -entry( - index = 274, - label = "CsJ-C=OHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 Od u0 {2,D} -""", - kinetics = None, -) - entry( index = 275, label = "CsJ-OneDeCsH", @@ -3909,20 +3663,6 @@ kinetics = None, ) -entry( - index = 280, - label = "CsJ-C=OCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Od u0 {2,D} -""", - kinetics = None, -) - entry( index = 282, label = "CsJ-OneDeOsH", @@ -4002,20 +3742,6 @@ kinetics = None, ) -entry( - index = 288, - label = "CsJ-C=OCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Od u0 {2,D} -""", - kinetics = None, -) - entry( index = 290, label = "CsJ-OneDeOsCs", @@ -4188,48 +3914,6 @@ kinetics = None, ) -entry( - index = 305, - label = "CsJ-CtC=OH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Od u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 306, - label = "CsJ-CbC=OH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Od u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 307, - label = "CsJ-COC=OH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 308, label = "CsJ-CdCdH", @@ -4245,36 +3929,6 @@ kinetics = None, ) -entry( - index = 309, - label = "CsJ-CdC=OH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 Od u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 310, - label = "CsJ-C=OC=OH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 311, label = "CsJ-TwoDeCs", @@ -4408,48 +4062,6 @@ kinetics = None, ) -entry( - index = 321, - label = "CsJ-CtC=OCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Od u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 322, - label = "CsJ-CbC=OCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Od u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 323, - label = "CsJ-COC=OCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 324, label = "CsJ-CdCdCs", @@ -4465,36 +4077,6 @@ kinetics = None, ) -entry( - index = 325, - label = "CsJ-CdC=OCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 Od u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 326, - label = "CsJ-C=OC=OCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Od u0 {2,D} -6 Od u0 {3,D} -""", - kinetics = None, -) - entry( index = 328, label = "CsJ-TwoDeOs", @@ -4664,18 +4246,6 @@ kinetics = None, ) -entry( - index = 343, - label = "OsJ-C=O", - group = -""" -1 *3 Os u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 Od u0 {2,D} -""", - kinetics = None, -) - entry( index = 350, label = "NJ", @@ -4713,7 +4283,6 @@ L4: O-CdH L5: O-Cds(H)H L5: O-Cds(Cs)H - L4: O-C=OH L3: O-HC L4: O-HCs L5: O-HCs(NonDe) @@ -4736,7 +4305,6 @@ L4: O-HCd L5: O-HCds(H) L5: O-HCds(Cs) - L4: O-HC=O L3: O-CC L4: O-CsCs L5: O-Cs(NonDe)Cs(NonDe) @@ -4825,24 +4393,13 @@ L5: O-Cds(Cs)Cs(CsHH) L5: O-Cds(Cs)Cs(CsCsH) L5: O-Cds(Cs)Cs(CsCsCs) - L4: O-CsC=O - L4: O-C=OCs L4: O-CdCt L4: O-CtCd L4: O-CdCb L4: O-CbCd L4: O-CdCO L4: O-COCd - L4: O-CtC=O - L4: O-C=OCt - L4: O-CbC=O - L4: O-C=OCb - L4: O-COC=O - L4: O-C=OCO L4: O-CdCd - L4: O-CdC=O - L4: O-C=OCd - L4: O-C=OC=O L3: O-CS L4: O-COss L5: O-Cs(HHH)Os(H) @@ -4867,7 +4424,6 @@ L5: O-Cds(Cs)Os(H) L5: O-Cds(Cs)Os(Cs) L5: O-Cds(Cs)Os(Os) - L4: O-C=OOs L3: O-SC L4: O-OsCs L5: O-Os(H)Cs(HHH) @@ -4892,7 +4448,6 @@ L5: O-Os(H)Cds(Cs) L5: O-Os(Cs)Cds(Cs) L5: O-Os(Os)Cds(Cs) - L4: O-OsC=O L3: O-OsH L4: O-Os(H)H L4: O-Os(Cs)H @@ -4926,7 +4481,6 @@ L4: CdsJ-CO L4: CdsJ-Os L4: CdsJ-Cd - L4: CdsJ-C=O L3: C=OJ L4: C=OJ-H L4: C=OJ-Cs @@ -4935,7 +4489,6 @@ L4: C=OJ-CO L4: C=OJ-Os L4: C=OJ-Cd - L4: C=OJ-C=O L3: CsJ L4: CsJ-HHH L4: CsJ-CsHH @@ -4953,20 +4506,17 @@ L6: CsJ-CbHH L6: CsJ-COHH L6: CsJ-CdHH - L6: CsJ-C=OHH L5: CsJ-OneDeCsH L6: CsJ-CtCsH L6: CsJ-CbCsH L6: CsJ-COCsH L6: CsJ-CdCsH - L6: CsJ-C=OCsH L5: CsJ-OneDeOsH L5: CsJ-OneDeCsCs L6: CsJ-CtCsCs L6: CsJ-CbCsCs L6: CsJ-COCsCs L6: CsJ-CdCsCs - L6: CsJ-C=OCsCs L5: CsJ-OneDeOsCs L5: CsJ-OneDeOsOs L4: CsJ-TwoDe @@ -4980,12 +4530,7 @@ L6: CsJ-CdCtH L6: CsJ-CdCbH L6: CsJ-CdCOH - L6: CsJ-CtC=OH - L6: CsJ-CbC=OH - L6: CsJ-COC=OH L6: CsJ-CdCdH - L6: CsJ-CdC=OH - L6: CsJ-C=OC=OH L5: CsJ-TwoDeCs L6: CsJ-CtCtCs L6: CsJ-CtCbCs @@ -4996,12 +4541,7 @@ L6: CsJ-CdCtCs L6: CsJ-CdCbCs L6: CsJ-CdCOCs - L6: CsJ-CtC=OCs - L6: CsJ-CbC=OCs - L6: CsJ-COC=OCs L6: CsJ-CdCdCs - L6: CsJ-CdC=OCs - L6: CsJ-C=OC=OCs L5: CsJ-TwoDeOs L4: CsJ-ThreeDe L2: Y_2centeradjbirad @@ -5017,7 +4557,6 @@ L5: OsJ-Cb L5: OsJ-CO L5: OsJ-Cd - L5: OsJ-C=O L2: NJ """ ) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 9d2be89dc2..f1f71e8e0f 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -206,19 +206,6 @@ kinetics = None, ) -entry( - index = 17, - label = "R3H_SS_Cs", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S}, {3,S} -3 *2 R!H u0 {2,S}, {4,S} -4 *3 H u0 {3,S} -""", - kinetics = None, -) - entry( index = 17, label = "R3H_SS_2Cd", @@ -245,6 +232,19 @@ kinetics = None, ) +entry( + index = 17, + label = "R3H_SS_Cs", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} +4 *3 H u0 {3,S} +""", + kinetics = None, +) + entry( index = 19, label = "R3H_SS_S", @@ -979,11 +979,11 @@ label = "R4H_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cb,Cd] u0 {1,S}, {3,[D,B]} -3 *5 [Cbf,Cdd] u0 {2,[D,B]}, {4,[D,B]} -4 *2 [Cb,Cd] u0 {3,[D,B]}, {5,S} -5 *3 H u0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} +3 *5 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} +4 *2 [Cb,Cd] u0 {3,[D,B]} {5,S} +5 *3 H u0 {4,S} """, kinetics = None, ) @@ -1007,11 +1007,11 @@ label = "R4H_MMS", group = """ -1 *1 [Cb,Cd] u1 {2,[D,B]} -2 *4 [Cbf,Cdd] u0 {1,[D,B]}, {3,[D,B]} -3 *5 [Cb,Cd] u0 {2,[D,B]}, {4,S} -4 *2 R!H u0 {3,S}, {5,S} -5 *3 H u0 {4,S} +1 *1 [Cb,Cd] u1 {2,[D,B]} +2 *4 [Cbf,Cdd] u0 {1,[D,B]} {3,[D,B]} +3 *5 [Cb,Cd] u0 {2,[D,B]} {4,S} +4 *2 R!H u0 {3,S} {5,S} +5 *3 H u0 {4,S} """, kinetics = None, ) @@ -1229,7 +1229,7 @@ 1 *1 O u1 {2,S} 2 *4 C u0 {1,S} {3,S} 3 *6 CO u0 {2,S} {4,S} {7,D} -4 *5 C u0 {3,S} {5,S} +4 *5 C u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Od u0 {3,D} @@ -1245,7 +1245,7 @@ 1 *1 O u1 {2,S} 2 *4 CO u0 {1,S} {3,S} {7,D} 3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} +4 *5 C u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,S} 6 *3 H u0 {5,S} 7 Od u0 {2,D} @@ -2951,7 +2951,7 @@ label = "Cd_rad_out", group = """ -1 *1 Cd u1 +1 *1 Cd u1 """, kinetics = None, ) @@ -2961,7 +2961,7 @@ label = "Cd_rad_out_double", group = """ -1 *1 Cd u1 {2,D} +1 *1 Cd u1 {2,D} 2 [Cd,Cdd] u0 {1,D} """, kinetics = None, @@ -3345,8 +3345,8 @@ label = "Cd_H_out_double", group = """ -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} +1 *2 Cd u0 {2,S} {3,D} +2 *3 H u0 {1,S} 3 [Cd,Cdd,O] u0 {1,D} """, kinetics = None, @@ -3357,25 +3357,13 @@ label = "Cd_H_out_doubleC", group = """ -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} +1 *2 Cd u0 {2,S} {3,D} +2 *3 H u0 {1,S} 3 [Cd,Cdd] u0 {1,D} """, kinetics = None, ) -entry( - index = 225, - label = "Cd_H_out_doubleO", - group = -""" -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} -3 O u0 {1,D} -""", - kinetics = None, -) - entry( index = 226, label = "Cd_H_out_single", @@ -4005,10 +3993,10 @@ L5: R5H_SSSR L6: R5H_SSSS L7: R5H_CCCC_O - L8: R5H_C(Od)CCC_O - L8: R5H_CC(Od)CC_O - L8: R5H_CCC(Od)C_O - L8: R5H_CCCC(Od)_O + L8: R5H_C(Od)CCC_O + L8: R5H_CC(Od)CC_O + L8: R5H_CCC(Od)C_O + L8: R5H_CCCC(Od)_O L7: R5H_SSSS_CsCsCsSCs L7: R5H_SSSS_OOCCC L8: R5H_SSSS_OO(Cs/Cs)Cs @@ -4153,7 +4141,6 @@ L2: S_H_out L2: Cd_H_out_double L3: Cd_H_out_doubleC - L3: Cd_H_out_doubleO L2: Cd_H_out_single L3: Cd_H_out_singleH L3: Cd_H_out_singleNd diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index abdb505aa7..9b1bbf8df0 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -388,8 +388,7 @@ group = """ 1 * Cb u0 {2,S} -2 Cd u0 {1,S} {3,D} -3 Sd u0 {2,D} +2 CS u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -895,8 +894,7 @@ """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 CS u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1507,10 +1505,9 @@ label = "Cds-OdN3sH", group = """ -1 * [Cd,CO] u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 N3s u0 {1,S} -4 H u0 {1,S} +1 * CO u0 {2,S} {3,S} +2 N3s u0 {1,S} +3 H u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1530,10 +1527,9 @@ label = "Cds-OdN3sCs", group = """ -1 * [Cd,CO] u0 {2,D} {3,S} {4,S} -2 Od u0 {1,D} -3 N3s u0 {1,S} -4 Cs u0 {1,S} +1 * CO u0 {2,S} {3,S} +2 N3s u0 {1,S} +3 Cs u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3786,9 +3782,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4348,10 +4343,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 H u0 {1,S} 5 Sd u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -4368,10 +4362,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -5338,9 +5331,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Ss u0 {1,S} -5 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -5671,10 +5663,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Ss u0 {1,S} 5 Sd u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6007,9 +5998,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} -5 Sd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6427,10 +6417,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Sd u0 {3,D} -6 C u0 {4,D} +3 CS u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -6447,10 +6436,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cd u0 {4,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6467,10 +6455,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6487,11 +6474,10 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {7,D} +3 CS u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} 6 Sd u0 {5,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6508,11 +6494,10 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {7,D} +3 CS u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} 6 C u0 {5,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -6529,10 +6514,8 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Sd u0 {3,D} -6 Sd u0 {4,D} +3 CS u0 {1,S} +4 CS u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -6757,8 +6740,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -7005,8 +6987,7 @@ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Sd u0 {4,D} +4 CS u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -7518,10 +7499,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Cs u0 {1,S} 5 Sd u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -7893,7 +7873,7 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} +3 CO u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 C u0 {4,D} @@ -8457,11 +8437,10 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 Sd u0 {2,D} -6 Sd u0 {4,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -8479,10 +8458,9 @@ 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} +4 CS u0 {1,S} 5 Sd u0 {2,D} 6 Cd u0 {3,D} -7 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8500,10 +8478,9 @@ 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} +4 CS u0 {1,S} 5 Sd u0 {2,D} 6 Cdd u0 {3,D} -7 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8521,11 +8498,10 @@ 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} {8,D} +4 CS u0 {1,S} 5 Sd u0 {2,D} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8543,11 +8519,10 @@ 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} {8,D} +4 CS u0 {1,S} 5 Sd u0 {2,D} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8564,11 +8539,10 @@ """ 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} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} -6 Sd u0 {3,D} -7 C u0 {4,D} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8585,11 +8559,10 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {7,D} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cd u0 {4,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -8606,11 +8579,10 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {7,D} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cdd u0 {4,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -8627,12 +8599,11 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {8,D} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cdd u0 {4,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -8649,12 +8620,11 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {8,D} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cdd u0 {4,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -8671,11 +8641,9 @@ """ 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} +3 CS u0 {1,S} +4 CS u0 {1,S} 5 Sd u0 {2,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -8692,11 +8660,9 @@ """ 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} +3 CS u0 {1,S} +4 CS u0 {1,S} 5 C u0 {2,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -9152,10 +9118,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Ct u0 {1,S} 5 Sd u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -9686,10 +9651,9 @@ """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Cb u0 {1,S} 5 Sd u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10184,10 +10148,9 @@ group = """ 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Sd u0 {1,D} 4 H u0 {1,S} -5 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10290,10 +10253,9 @@ group = """ 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Sd u0 {1,D} 4 Cb u0 {1,S} -5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -10460,10 +10422,9 @@ group = """ 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Sd u0 {1,D} 4 Cd u0 {1,S} -5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -10480,10 +10441,9 @@ """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Sd u0 {1,D} 5 Cd u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10500,10 +10460,9 @@ """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} 4 Sd u0 {1,D} 5 Cdd u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10520,11 +10479,10 @@ """ 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} +3 CS u0 {1,S} +4 Cdd u0 {2,D} {6,D} 5 Sd u0 {1,D} -6 Sd u0 {3,D} -7 C u0 {4,D} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -10541,11 +10499,10 @@ """ 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} +3 CS u0 {1,S} +4 Cdd u0 {2,D} {6,D} 5 Sd u0 {1,D} -6 Sd u0 {3,D} -7 Sd u0 {4,D} +6 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -10561,11 +10518,9 @@ group = """ 1 * CS u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Sd u0 {1,D} -5 Sd u0 {2,D} -6 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -10884,10 +10839,9 @@ group = """ 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Sd u0 {1,D} 4 Ct u0 {1,S} -5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -11064,10 +11018,9 @@ group = """ 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Sd u0 {1,D} 4 Cs u0 {1,S} -5 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11234,10 +11187,9 @@ group = """ 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Sd u0 {1,D} 4 Ss u0 {1,S} -5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -12362,31 +12314,6 @@ """, ) -entry( - index = 1862, - label = "Cs-(CdN3d)HHH", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {1,S} {6,D} -6 N3d u0 {5,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.2,7.8,9.4,10.8,13,14.8,17.6],'cal/(mol*K)'), - H298 = (-10.2,'kcal/mol'), - S298 = (30.4,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - entry( index = 336, label = "Cs-(Cds-Cds)HHH", @@ -12500,17 +12427,41 @@ """, ) +entry( + index = 1862, + label = "Cs-(CdN3d)HHH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {1,S} {6,D} +6 N3d u0 {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.2,7.8,9.4,10.8,13,14.8,17.6],'cal/(mol*K)'), + H298 = (-10.2,'kcal/mol'), + S298 = (30.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + entry( index = 1176, label = "Cs-C=SHHH", group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13041,11 +12992,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13491,12 +13441,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -13512,12 +13461,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -13533,12 +13481,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -13554,13 +13501,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -13576,13 +13522,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -13598,12 +13543,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -13839,11 +13782,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14078,11 +14020,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14396,11 +14337,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14909,12 +14849,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -14930,12 +14869,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14951,12 +14889,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14972,13 +14909,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -14994,13 +14930,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -15016,12 +14951,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -15203,11 +15136,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -16256,13 +16188,12 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} -8 C u0 {4,D} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -16278,13 +16209,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -16300,13 +16230,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -16322,14 +16251,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 Sd u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -16345,14 +16273,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 C u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -16368,13 +16295,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -16389,16 +16315,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 H u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 Sd u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 H u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 Sd u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -16413,16 +16338,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 H u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 H u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -16437,16 +16361,15 @@ label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 H u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 H u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -16462,13 +16385,11 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 C u0 {4,D} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -16484,13 +16405,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -16506,13 +16425,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -16528,14 +16445,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -16551,14 +16466,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -16574,13 +16487,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -17006,12 +16916,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17027,12 +16936,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17048,12 +16956,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17069,13 +16976,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17091,13 +16997,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17113,12 +17018,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17544,12 +17447,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17565,12 +17467,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17586,12 +17487,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17607,13 +17507,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17629,13 +17528,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -17651,12 +17549,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -17840,9 +17736,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18021,9 +17916,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18202,9 +18096,8 @@ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18551,11 +18444,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -18791,7 +18683,7 @@ 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 Cs u0 {1,S} +4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -19064,12 +18956,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -19085,12 +18976,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -19106,12 +18996,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -19127,13 +19016,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -19149,13 +19037,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -19171,12 +19058,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -19358,11 +19243,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -19544,11 +19428,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -20478,13 +20361,12 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} -8 C u0 {4,D} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -20500,13 +20382,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cs u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -20522,13 +20403,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -20544,14 +20424,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 Sd u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -20567,14 +20446,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 C u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -20590,13 +20468,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -20611,16 +20488,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 Sd u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cs u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 Sd u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -20635,16 +20511,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cs u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -20659,16 +20534,15 @@ label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cs u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -20684,13 +20558,11 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 C u0 {4,D} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -20706,13 +20578,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -20728,13 +20598,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -20750,14 +20618,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -20773,14 +20639,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Cs u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -20796,13 +20660,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -21223,12 +21084,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21244,12 +21104,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21265,12 +21124,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21286,13 +21144,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21308,13 +21165,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21330,12 +21186,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21756,12 +21610,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -21777,12 +21630,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21798,12 +21650,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21819,13 +21670,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21841,13 +21691,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cs u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21863,12 +21712,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -22050,11 +21897,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -22241,11 +22087,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -22427,11 +22272,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -23968,14 +23812,13 @@ 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 Cd u0 {1,S} {9,D} -6 Sd u0 {2,D} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cd u0 {1,S} {8,D} +6 C u0 {3,D} +7 C u0 {4,D} +8 C u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -23991,14 +23834,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} 6 Cd u0 {3,D} 7 Cd u0 {4,D} 8 Cd u0 {5,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24014,14 +23856,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} 6 Cd u0 {3,D} 7 Cd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24036,16 +23877,15 @@ label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} -8 Cdd u0 {5,D} {9,D} -9 Sd u0 {8,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cd u0 {1,S} {8,D} +6 Cd u0 {3,D} +7 Cd u0 {4,D} +8 Cdd u0 {5,D} {9,D} +9 Sd u0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -24060,16 +23900,15 @@ label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} -8 Cdd u0 {5,D} {9,D} -9 C u0 {8,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cd u0 {1,S} {8,D} +6 Cd u0 {3,D} +7 Cd u0 {4,D} +8 Cdd u0 {5,D} {9,D} +9 C u0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -24085,14 +23924,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} 6 Cd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24108,7 +23946,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {11,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} @@ -24117,7 +23955,6 @@ 8 Cdd u0 {5,D} {10,D} 9 Sd u0 {7,D} 10 Sd u0 {8,D} -11 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24133,7 +23970,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {11,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} @@ -24142,7 +23979,6 @@ 8 Cdd u0 {5,D} {10,D} 9 Sd u0 {7,D} 10 C u0 {8,D} -11 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24158,7 +23994,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {11,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} @@ -24167,7 +24003,6 @@ 8 Cdd u0 {5,D} {10,D} 9 C u0 {7,D} 10 C u0 {8,D} -11 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24183,14 +24018,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24206,7 +24040,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {12,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} @@ -24216,7 +24050,6 @@ 9 Sd u0 {6,D} 10 Sd u0 {7,D} 11 Sd u0 {8,D} -12 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24232,7 +24065,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {12,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} @@ -24242,7 +24075,6 @@ 9 Sd u0 {6,D} 10 Sd u0 {7,D} 11 C u0 {8,D} -12 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24258,7 +24090,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {12,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} @@ -24268,7 +24100,6 @@ 9 Sd u0 {6,D} 10 C u0 {7,D} 11 C u0 {8,D} -12 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24284,7 +24115,7 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {12,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cd u0 {1,S} {8,D} @@ -24294,7 +24125,6 @@ 9 C u0 {6,D} 10 C u0 {7,D} 11 C u0 {8,D} -12 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -24310,14 +24140,12 @@ 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 Cd u0 {1,S} {9,D} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {1,S} {7,D} +6 C u0 {4,D} +7 C u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24333,14 +24161,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 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} """, thermo = None, shortDesc = u"""""", @@ -24356,14 +24182,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 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} """, thermo = None, shortDesc = u"""""", @@ -24378,16 +24202,14 @@ label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} -3 Cd u0 {1,S} {10,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Cd u0 {5,D} -8 Sd u0 {6,D} -9 Sd u0 {2,D} -10 Sd u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {1,S} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Cd u0 {5,D} +8 Sd u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -24402,16 +24224,14 @@ label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} -3 Cd u0 {1,S} {10,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Cd u0 {5,D} -8 C u0 {6,D} -9 Sd u0 {2,D} -10 Sd u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {1,S} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Cd u0 {5,D} +8 C u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -24427,14 +24247,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 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} """, thermo = None, shortDesc = u"""""", @@ -24449,17 +24267,15 @@ label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {11,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Cdd u0 {5,D} {9,D} -8 Sd u0 {6,D} -9 Sd u0 {7,D} -10 Sd u0 {2,D} -11 Sd u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {1,S} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Cdd u0 {5,D} {9,D} +8 Sd u0 {6,D} +9 Sd u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -24474,17 +24290,15 @@ label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {11,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Cdd u0 {5,D} {9,D} -8 Sd u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} -11 Sd u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {1,S} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Cdd u0 {5,D} {9,D} +8 Sd u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -24499,17 +24313,15 @@ label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {11,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} -6 Cdd u0 {4,D} {8,D} -7 Cdd u0 {5,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} -11 Sd u0 {3,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {1,S} {7,D} +6 Cdd u0 {4,D} {8,D} +7 Cdd u0 {5,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -24525,14 +24337,11 @@ 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 Cd u0 {1,S} {9,D} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} -9 C u0 {5,D} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 Cd u0 {1,S} {6,D} +6 C u0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -24548,14 +24357,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -24571,14 +24377,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -24593,16 +24396,13 @@ label = "Cs-C=SC=SC=S(Cds-Cdd-Sd)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} -4 Cd u0 {1,S} {10,D} -5 Cd u0 {1,S} {6,D} -6 Cdd u0 {5,D} {7,D} -7 Sd u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} -10 Sd u0 {4,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 Cd u0 {1,S} {6,D} +6 Cdd u0 {5,D} {7,D} +7 Sd u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -24617,16 +24417,13 @@ label = "Cs-C=SC=SC=S(Cds-Cdd-Cd)", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} -4 Cd u0 {1,S} {10,D} -5 Cd u0 {1,S} {6,D} -6 Cdd u0 {5,D} {7,D} -7 C u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} -10 Sd u0 {4,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 Cd u0 {1,S} {6,D} +6 Cdd u0 {5,D} {7,D} +7 C u0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -24642,14 +24439,10 @@ 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 Cd 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 CS u0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -25476,13 +25269,12 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} -8 C u0 {4,D} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -25498,13 +25290,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -25520,13 +25311,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -25542,14 +25332,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 Sd u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -25565,14 +25354,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 C u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -25588,13 +25376,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -25609,16 +25396,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Ct u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 Sd u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Ct u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 Sd u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -25633,16 +25419,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Ct u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Ct u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -25657,16 +25442,15 @@ label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Ct u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Ct u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -25682,13 +25466,11 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 C u0 {4,D} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -25704,13 +25486,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -25726,13 +25506,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -25748,14 +25526,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -25771,14 +25547,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -25794,13 +25568,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -26627,13 +26398,12 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} -8 C u0 {4,D} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -26649,13 +26419,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -26671,13 +26440,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -26693,14 +26461,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 Sd u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -26716,14 +26483,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 C u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -26739,13 +26505,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -26760,16 +26525,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cb u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 Sd u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cb u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 Sd u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -26784,16 +26548,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cb u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cb u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -26808,16 +26571,15 @@ label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cb u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Cb u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -26833,13 +26595,11 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 C u0 {4,D} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -26855,13 +26615,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -26877,13 +26635,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 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} """, thermo = None, shortDesc = u"""""", @@ -26899,14 +26655,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -26922,14 +26676,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -26945,13 +26697,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -27377,12 +27126,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -27398,12 +27146,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27419,12 +27166,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27440,13 +27186,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27462,13 +27207,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27484,12 +27228,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -27915,12 +27657,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -27936,12 +27677,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27957,12 +27697,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27978,13 +27717,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28000,13 +27738,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28022,12 +27759,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28453,12 +28188,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28474,12 +28208,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28495,12 +28228,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28516,13 +28248,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28538,13 +28269,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28560,12 +28290,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -28742,11 +28470,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -28923,11 +28650,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29104,11 +28830,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29285,11 +29010,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35027,11 +34751,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35301,12 +35024,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -35322,12 +35044,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Ss u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35343,12 +35064,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35364,13 +35084,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35386,13 +35105,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cs u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35408,12 +35126,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cs u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -35550,11 +35266,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -35691,11 +35406,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36115,13 +35829,12 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} -8 C u0 {4,D} +6 C u0 {3,D} +7 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36137,13 +35850,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ss u0 {1,S} 6 Cd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36159,13 +35871,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} 7 Cd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36181,14 +35892,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 Sd u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36204,14 +35914,13 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {8,D} 7 Cd u0 {4,D} 8 C u0 {6,D} -9 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36227,13 +35936,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cd u0 {1,S} {7,D} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36248,16 +35956,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 Sd u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Ss u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 Sd u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -36272,16 +35979,15 @@ label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 Sd u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Ss u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 Sd u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -36296,16 +36002,15 @@ label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {10,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Ss u0 {1,S} -6 Cdd u0 {3,D} {8,D} -7 Cdd u0 {4,D} {9,D} -8 C u0 {6,D} -9 C u0 {7,D} -10 Sd u0 {2,D} +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 Ss u0 {1,S} +6 Cdd u0 {3,D} {8,D} +7 Cdd u0 {4,D} {9,D} +8 C u0 {6,D} +9 C u0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -36321,13 +36026,11 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 C u0 {4,D} +6 C u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36343,13 +36046,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Ss u0 {1,S} 6 Cd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36365,13 +36066,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} -3 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Ss u0 {1,S} 6 Cdd u0 {4,D} -7 Sd u0 {2,D} -8 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36387,14 +36086,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Ss u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36410,14 +36107,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} -3 Cd u0 {1,S} {9,D} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cd u0 {1,S} {6,D} 5 Ss u0 {1,S} 6 Cdd u0 {4,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} -9 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36433,13 +36128,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 CS u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} -8 Sd u0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -36671,12 +36363,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -36692,12 +36383,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ss u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36713,12 +36403,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36734,13 +36423,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36756,13 +36444,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -36778,12 +36465,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Ct u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37015,12 +36700,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37036,12 +36720,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ss u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37057,12 +36740,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37078,13 +36760,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37100,13 +36781,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37122,12 +36802,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Cb u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -37264,11 +36942,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37405,11 +37082,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37546,11 +37222,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -37806,11 +37481,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38042,12 +37716,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38063,12 +37736,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 Ss u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38084,12 +37756,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38105,13 +37776,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38127,13 +37797,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 Ss u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38149,12 +37818,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Ss u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -38310,11 +37977,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 Ss u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38489,11 +38155,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Ss u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38711,11 +38376,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} 5 Ss u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -38952,11 +38616,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39179,11 +38842,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cs u0 {1,S} 4 Ss u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -39420,12 +39082,11 @@ 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} +2 CS u0 {1,S} +3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 C u0 {3,D} +6 C u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39441,12 +39102,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 H u0 {1,S} 6 Cd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39462,12 +39122,11 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {7,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39483,13 +39142,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 Sd u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39505,13 +39163,12 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {8,D} +2 CS u0 {1,S} 3 Cd u0 {1,S} {6,D} 4 Ss u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} {7,D} 7 C u0 {6,D} -8 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39527,12 +39184,10 @@ 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} +2 CS u0 {1,S} +3 CS u0 {1,S} 4 Ss u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} -7 Sd u0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39693,11 +39348,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} 4 Ss u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39877,11 +39531,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} 4 Ss u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40104,11 +39757,10 @@ group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 CS u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40206,8 +39858,8 @@ label = "Od-Cd", group = """ -1 * Od u0 {2,D} -2 [Cd,CO] u0 {1,D} +1 * Od u0 {2,D} +2 CO u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41341,8 +40993,7 @@ """ 1 * Os u0 {2,S} {3,S} 2 Cs u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 CS u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41549,7 +41200,7 @@ group = """ 1 * Sd u0 {2,D} -2 Cd u0 {1,D} +2 CS u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41689,9 +41340,8 @@ group = """ 1 * Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 CS u0 {1,S} 3 H u0 {1,S} -4 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -41885,8 +41535,7 @@ """ 1 * Ss u0 {2,S} {3,S} 2 Ss u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 CS u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42013,8 +41662,7 @@ """ 1 * Ss u0 {2,S} {3,S} 2 Cs u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 CS u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42124,8 +41772,7 @@ """ 1 * Ss u0 {2,S} {3,S} 2 Cd u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Sd u0 {3,D} +3 CS u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42146,10 +41793,8 @@ group = """ 1 * Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Sd u0 {2,D} -5 Sd u0 {3,D} +2 CS u0 {1,S} +3 CS u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42192,9 +41837,8 @@ group = """ 1 * Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 CS u0 {1,S} 3 Ct u0 {1,S} -4 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -42237,9 +41881,8 @@ group = """ 1 * Ss u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 CS u0 {1,S} 3 Cb u0 {1,S} -4 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43667,11 +43310,11 @@ L8: Cb-(Cds-Cdd-Od) L8: Cb-(Cds-Cdd-Sd) L8: Cb-(Cds-Cdd-Cd) - L6: Cb-C=S L5: Cb-Ct L6: Cb-(CtN3t) L5: Cb-Cb L6: Cb-CbCbN3s + L5: Cb-C=S L3: Ct L4: Ct-CtN3s L4: Ct-N3tN3s @@ -43692,10 +43335,10 @@ L8: Ct-Ct(Cds-Cdd-Od) L8: Ct-Ct(Cds-Cdd-Sd) L8: Ct-Ct(Cds-Cdd-Cd) - L6: Ct-CtC=S L5: Ct-CtCt L6: Ct-Ct(CtN3t) L5: Ct-CtCb + L5: Ct-CtC=S L3: Cdd L4: Cdd-N3dCd L4: Cdd-OdOd @@ -43837,7 +43480,6 @@ L8: Cds-Cds(Cds-Cdd-Od)H L8: Cds-Cds(Cds-Cdd-Sd)H L8: Cds-Cds(Cds-Cdd-Cd)H - L6: Cds-CdsC=SH L5: Cds-CdsCtH L6: Cds-CdsH(CtN3t) L5: Cds-CdsCbH @@ -43864,8 +43506,6 @@ L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)H L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)H L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)H - L6: Cds-(Cdd-Sd)C=SH - L6: Cds-(Cdd-Cd)C=SH L5: Cds-CddCtH L6: Cds-(Cdd-Od)CtH L6: Cds-(Cdd-Sd)CtH @@ -43874,6 +43514,9 @@ L6: Cds-(Cdd-Od)CbH L6: Cds-(Cdd-Sd)CbH L6: Cds-(Cdd-Cd)CbH + L5: Cds-(Cdd-Cd)C=SH + L5: Cds-(Cdd-Sd)C=SH + L5: Cds-CdsC=SH L4: Cds-CdCO L5: Cds-CdsCsOs L5: Cds-CdsCdsOs @@ -43914,7 +43557,6 @@ L7: Cds-Cds(Cds-Cdd)Ss L8: Cds-Cds(Cds-Cdd-Sd)Ss L8: Cds-Cds(Cds-Cdd-Cd)Ss - L6: Cds-CdsC=SSs L5: Cds-CdsCtSs L5: Cds-CdsCbSs L5: Cds-CddCsSs @@ -43931,13 +43573,14 @@ 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-Sd)C=SSs L5: Cds-CddCtSs L6: Cds-(Cdd-Sd)CtSs L6: Cds-(Cdd-Cd)CtSs L5: Cds-CddCbSs L6: Cds-(Cdd-Sd)CbSs L6: Cds-(Cdd-Cd)CbSs + L5: Cds-(Cdd-Sd)C=SSs + L5: Cds-CdsC=SSs L4: Cds-CdCC L5: Cds-CdsCsCs L5: Cds-CdsCdsCs @@ -43948,7 +43591,6 @@ L8: Cds-Cds(Cds-Cdd-Od)Cs L8: Cds-Cds(Cds-Cdd-Sd)Cs L8: Cds-Cds(Cds-Cdd-Cd)Cs - L6: Cds-CdsC=SCs L5: Cds-CdsCdsCds L6: Cds-Cds(Cds-Od)(Cds-Od) L6: Cds-Cds(Cds-Od)(Cds-Cd) @@ -43968,12 +43610,6 @@ L8: Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd) L8: Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd) L8: Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cds-CdsC=S(Cds-Cd) - L7: Cds-CdsC=S(Cds-Cds) - L7: Cds-CdsC=S(Cds-Cdd) - L8: Cds-CdsC=S(Cds-Cdd-Sd) - L8: Cds-CdsC=S(Cds-Cdd-Cd) - L6: Cds-CdsC=SC=S L5: Cds-CdsCtCs L6: Cd-CdCs(CtN3t) L5: Cds-CdsCtCds @@ -43984,7 +43620,6 @@ L8: Cds-Cds(Cds-Cdd-Od)Ct L8: Cds-Cds(Cds-Cdd-Sd)Ct L8: Cds-Cds(Cds-Cdd-Cd)Ct - L6: Cds-CdsCtC=S L5: Cds-CdsCtCt L6: Cds-Cd(CtN3t)(CtN3t) L5: Cds-CdsCbCs @@ -43996,7 +43631,6 @@ L8: Cds-Cds(Cds-Cdd-Od)Cb L8: Cds-Cds(Cds-Cdd-Sd)Cb L8: Cds-Cds(Cds-Cdd-Cd)Cb - L6: Cds-CdsCbC=S L5: Cds-CdsCbCt L5: Cds-CdsCbCb L5: Cds-CddCsCs @@ -44021,7 +43655,6 @@ L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs - L6: Cds-(Cdd-Sd)C=SCs L5: Cds-CddCdsCds L6: Cds-(Cdd-Od)(Cds-Od)(Cds-Od) L6: Cds-(Cdd-Od)(Cds-Cd)(Cds-Od) @@ -44065,18 +43698,6 @@ 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-Cd)(Cds-Cdd-Cd) - L6: Cds-(Cdd-Sd)(Cds-Cd)C=S - L7: Cds-(Cdd-Sd)(Cds-Cds)C=S - L7: Cds-(Cdd-Sd)(Cds-Cdd)C=S - L8: Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S - L8: Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S - L6: Cds-(Cdd-Cd)C=S(Cds-Cd) - L7: Cds-(Cdd-Cd)C=S(Cds-Cds) - L7: Cds-(Cdd-Cd)C=S(Cds-Cdd) - L8: Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd) - L8: Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd) - L6: Cds-(Cdd-Sd)C=SC=S - L6: Cds-(Cdd-Cd)C=SC=S L5: Cds-CddCtCs L6: Cds-(Cdd-Od)CtCs L6: Cds-(Cdd-Sd)CtCs @@ -44099,7 +43720,6 @@ L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct - L6: Cds-(Cdd-Sd)C=SCt L5: Cds-CddCtCt L6: Cds-(Cdd-Od)CtCt L6: Cds-(Cdd-Sd)CtCt @@ -44126,7 +43746,6 @@ L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb L8: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb - L6: Cds-(Cdd-Sd)C=SCb L5: Cds-CddCbCt L6: Cds-(Cdd-Od)CbCt L6: Cds-(Cdd-Sd)CbCt @@ -44135,6 +43754,30 @@ L6: Cds-(Cdd-Od)CbCb L6: Cds-(Cdd-Sd)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 + 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-CdsCbC=S + L5: Cds-CdsCtC=S + L5: Cds-CdsC=SCs + L5: Cds-CdsC=S(Cds-Cd) + 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 L4: Cds-CNH L5: Cd-CdHN3s L5: Cd-CdH(N5dOdOs) @@ -44150,12 +43793,11 @@ L8: C=S-(Cds-Cdd-Cd)H L8: C=S-(Cds-Cdd-Sd)H L7: C=S-(Cds-Cds)H - L6: C=S-C=SH L5: C=S-CtH L5: C=S-CbH + L5: C=S-C=SH L4: C=S-CC L5: C=S-CbCds - L6: C=S-CbC=S L6: C=S-Cb(Cds-Cd) L7: C=S-Cb(Cds-Cds) L7: C=S-Cb(Cds-Cdd) @@ -44164,12 +43806,6 @@ L5: C=S-CtCt L5: C=S-CbCb L5: C=S-CdsCds - L6: C=S-(Cds-Cd)C=S - L7: C=S-(Cds-Cds)C=S - L7: C=S-(Cds-Cdd)C=S - L8: C=S-(Cds-Cdd-Cd)C=S - L8: C=S-(Cds-Cdd-Sd)C=S - L7: C=S-C=SC=S L6: C=S-(Cds-Cd)(Cds-Cd) L7: C=S-(Cds-Cdd)(Cds-Cds) L8: C=S-(Cds-Cdd-Cd)(Cds-Cds) @@ -44185,7 +43821,6 @@ L7: C=S-Ct(Cds-Cdd) L8: C=S-Ct(Cds-Cdd-Cd) L8: C=S-Ct(Cds-Cdd-Sd) - L6: C=S-CtC=S L5: C=S-CbCt L5: C=S-CsCs L5: C=S-CdsCs @@ -44194,15 +43829,22 @@ L7: C=S-(Cds-Cdd)Cs L8: C=S-(Cds-Cdd-Sd)Cs L8: C=S-(Cds-Cdd-Cd)Cs - L6: C=S-C=SCs L5: C=S-CtCs L5: C=S-CbCs + L5: C=S-C=SCs + L5: C=S-CtC=S + 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 + L6: C=S-(Cds-Cds)C=S + L5: C=S-C=SC=S + L5: C=S-CbC=S L4: C=S-HH L4: C=S-SsH L4: C=S-CSs L5: C=S-CbSs L5: C=S-CdsSs - L6: C=S-C=SSs L6: C=S-(Cds-Cd)Ss L7: C=S-(Cds-Cds)Ss L7: C=S-(Cds-Cdd)Ss @@ -44210,6 +43852,7 @@ L8: C=S-(Cds-Cdd-Sd)Ss L5: C=S-CtSs L5: C=S-CsSs + L5: C=S-C=SSs L4: CS-OsH L4: CS-CsOs L4: CS-OsOs @@ -44257,10 +43900,10 @@ L8: Cs-(Cds-Cdd-Sd)HHH L8: Cs-(Cds-Cdd-Cd)HHH L6: Cs-(CdN3d)HHH - L6: Cs-C=SHHH L5: Cs-CtHHH L6: Cs-(CtN3t)HHH L5: Cs-CbHHH + L5: Cs-C=SHHH L4: Cs-OsHHH L4: Cs-OsOsHH L4: Cs-OsOsOsH @@ -44280,7 +43923,6 @@ L8: Cs-(Cds-Cdd-Sd)CsHH L8: Cs-(Cds-Cdd-Cd)CsHH L6: Cs-(CdN3d)CsHH - L6: Cs-C=SCsHH L5: Cs-CdsCdsHH L6: Cs-(Cds-Od)(Cds-Od)HH L6: Cs-(Cds-Od)(Cds-Cd)HH @@ -44300,12 +43942,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH - L6: Cs-C=S(Cds-Cd)HH - L7: Cs-C=S(Cds-Cds)HH - L7: Cs-C=S(Cds-Cdd)HH - L8: Cs-C=S(Cds-Cdd-Sd)HH - L8: Cs-C=S(Cds-Cdd-Cd)HH - L6: Cs-C=SC=SHH L5: Cs-CtCsHH L6: Cs-(CtN3t)CsHH L5: Cs-CtCdsHH @@ -44316,7 +43952,6 @@ L8: Cs-(Cds-Cdd-Od)CtHH L8: Cs-(Cds-Cdd-Sd)CtHH L8: Cs-(Cds-Cdd-Cd)CtHH - L6: Cs-C=SCtHH L5: Cs-CtCtHH L5: Cs-CbCsHH L5: Cs-CbCdsHH @@ -44327,9 +43962,17 @@ L8: Cs-(Cds-Cdd-Od)CbHH L8: Cs-(Cds-Cdd-Sd)CbHH L8: Cs-(Cds-Cdd-Cd)CbHH - L6: Cs-C=SCbHH L5: Cs-CbCtHH L5: Cs-CbCbHH + L5: Cs-C=SCtHH + L5: Cs-C=SCsHH + 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 + L6: Cs-C=S(Cds-Cds)HH + L5: Cs-C=SC=SHH + L5: Cs-C=SCbHH L4: Cs-CCCH L5: Cs-CsCsCsH L5: Cs-CdsCsCsH @@ -44341,7 +43984,6 @@ L8: Cs-(Cds-Cdd-Sd)CsCsH L8: Cs-(Cds-Cdd-Cd)CsCsH L6: Cs-(CdN3d)CsCsH - L6: Cs-C=SCsCsH L5: Cs-CtCsCsH L6: Cs-(CtN3t)CsCsH L5: Cs-CbCsCsH @@ -44364,12 +44006,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH - L6: Cs-C=S(Cds-Cd)CsH - L7: Cs-C=S(Cds-Cds)CsH - L7: Cs-C=S(Cds-Cdd)CsH - L8: Cs-C=S(Cds-Cdd-Sd)CsH - L8: Cs-C=S(Cds-Cdd-Cd)CsH - L6: Cs-C=SC=SCsH L5: Cs-CtCdsCsH L6: Cs-(Cds-Od)CtCsH L6: Cs-(Cds-Cd)CtCsH @@ -44378,7 +44014,6 @@ L8: Cs-(Cds-Cdd-Od)CtCsH L8: Cs-(Cds-Cdd-Sd)CtCsH L8: Cs-(Cds-Cdd-Cd)CtCsH - L6: Cs-C=SCtCsH L5: Cs-CbCdsCsH L6: Cs-(Cds-Od)CbCsH L6: Cs-(Cds-Cd)CbCsH @@ -44425,21 +44060,6 @@ 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-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L6: Cs-C=S(Cds-Cd)(Cds-Cd)H - L7: Cs-C=S(Cds-Cds)(Cds-Cds)H - L7: Cs-C=S(Cds-Cdd)(Cds-Cds)H - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H - L7: Cs-C=S(Cds-Cdd)(Cds-Cdd)H - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L6: Cs-C=SC=S(Cds-Cd)H - L7: Cs-C=SC=S(Cds-Cds)H - L7: Cs-C=SC=S(Cds-Cdd)H - L8: Cs-C=SC=S(Cds-Cdd-Sd)H - L8: Cs-C=SC=S(Cds-Cdd-Cd)H - L6: Cs-C=SC=SC=SH L5: Cs-CtCdsCdsH L6: Cs-(Cds-Od)(Cds-Od)CtH L6: Cs-(Cds-Od)(Cds-Cd)CtH @@ -44459,12 +44079,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH - L6: Cs-C=S(Cds-Cd)CtH - L7: Cs-C=S(Cds-Cds)CtH - L7: Cs-C=S(Cds-Cdd)CtH - L8: Cs-C=S(Cds-Cdd-Sd)CtH - L8: Cs-C=S(Cds-Cdd-Cd)CtH - L6: Cs-C=SC=SCtH L5: Cs-CbCdsCdsH L6: Cs-(Cds-Od)(Cds-Od)CbH L6: Cs-(Cds-Od)(Cds-Cd)CbH @@ -44484,12 +44098,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH - L6: Cs-C=S(Cds-Cd)CbH - L7: Cs-C=S(Cds-Cds)CbH - L7: Cs-C=S(Cds-Cdd)CbH - L8: Cs-C=S(Cds-Cdd-Sd)CbH - L8: Cs-C=S(Cds-Cdd-Cd)CbH - L6: Cs-C=SC=SCbH L5: Cs-CtCtCdsH L6: Cs-CtCt(Cds-Od)H L6: Cs-CtCt(Cds-Cd)H @@ -44498,7 +44106,6 @@ L8: Cs-CtCt(Cds-Cdd-Od)H L8: Cs-CtCt(Cds-Cdd-Sd)H L8: Cs-CtCt(Cds-Cdd-Cd)H - L6: Cs-CtCtC=SH L5: Cs-CbCtCdsH L6: Cs-CbCt(Cds-Od)H L6: Cs-CbCt(Cds-Cd)H @@ -44507,7 +44114,6 @@ L8: Cs-CbCt(Cds-Cdd-Od)H L8: Cs-CbCt(Cds-Cdd-Sd)H L8: Cs-CbCt(Cds-Cdd-Cd)H - L6: Cs-CbCtC=SH L5: Cs-CbCbCdsH L6: Cs-CbCb(Cds-Od)H L6: Cs-CbCb(Cds-Cd)H @@ -44516,11 +44122,48 @@ L8: Cs-CbCb(Cds-Cdd-Od)H L8: Cs-CbCb(Cds-Cdd-Sd)H L8: Cs-CbCb(Cds-Cdd-Cd)H - L6: Cs-CbCbC=SH L5: Cs-CtCtCtH L5: Cs-CbCtCtH L5: Cs-CbCbCtH L5: Cs-CbCbCbH + L5: Cs-C=SC=SCbH + 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 + 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 + 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-Cd)CtH + L6: Cs-C=S(Cds-Cds)CtH + L5: Cs-C=SC=SCtH + L5: Cs-C=SCtCsH + L5: Cs-C=SC=SCsH + 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-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 + L5: Cs-CbCtC=SH + L5: Cs-C=SC=SC=SH + L5: Cs-C=SCsCsH + L5: Cs-CtCtC=SH + L5: Cs-CbCbC=SH + 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-Cd)H L4: Cs-CCCC L5: Cs-CsCsCsCs L5: Cs-CdsCsCsCs @@ -44532,7 +44175,6 @@ L8: Cs-(Cds-Cdd-Sd)CsCsCs L8: Cs-(Cds-Cdd-Cd)CsCsCs L6: Cs-(CdN3d)CsCsCs - L6: Cs-C=SCsCsCs L5: Cs-CtCsCsCs L6: Cs-(CtN3t)CsCsCs L5: Cs-CbCsCsCs @@ -44555,12 +44197,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs - L6: Cs-C=S(Cds-Cd)CsCs - L7: Cs-C=S(Cds-Cds)CsCs - L7: Cs-C=S(Cds-Cdd)CsCs - L8: Cs-C=S(Cds-Cdd-Sd)CsCs - L8: Cs-C=S(Cds-Cdd-Cd)CsCs - L6: Cs-C=SC=SCsCs L5: Cs-CtCdsCsCs L6: Cs-(Cds-Od)CtCsCs L6: Cs-(Cds-Cd)CtCsCs @@ -44569,7 +44205,6 @@ L8: Cs-(Cds-Cdd-Od)CtCsCs L8: Cs-(Cds-Cdd-Sd)CtCsCs L8: Cs-(Cds-Cdd-Cd)CtCsCs - L6: Cs-C=SCtCsCs L5: Cs-CbCdsCsCs L6: Cs-(Cds-Od)CbCsCs L6: Cs-(Cds-Cd)CbCsCs @@ -44578,7 +44213,6 @@ L8: Cs-(Cds-Cdd-Od)CbCsCs L8: Cs-(Cds-Cdd-Sd)CbCsCs L8: Cs-(Cds-Cdd-Cd)CbCsCs - L6: Cs-C=SCbCsCs L5: Cs-CtCtCsCs L6: Cs-(CtN3t)(CtN3t)CsCs L5: Cs-CbCtCsCs @@ -44619,21 +44253,6 @@ 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-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L6: Cs-C=S(Cds-Cd)(Cds-Cd)Cs - L7: Cs-C=S(Cds-Cds)(Cds-Cds)Cs - L7: Cs-C=S(Cds-Cdd)(Cds-Cds)Cs - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs - L7: Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L6: Cs-C=SC=S(Cds-Cd)Cs - L7: Cs-C=SC=S(Cds-Cds)Cs - L7: Cs-C=SC=S(Cds-Cdd)Cs - L8: Cs-C=SC=S(Cds-Cdd-Sd)Cs - L8: Cs-C=SC=S(Cds-Cdd-Cd)Cs - L6: Cs-C=SC=SC=SCs L5: Cs-CtCdsCdsCs L6: Cs-(Cds-Od)(Cds-Od)CtCs L6: Cs-(Cds-Od)(Cds-Cd)CtCs @@ -44653,12 +44272,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs - L6: Cs-C=S(Cds-Cd)CtCs - L7: Cs-C=S(Cds-Cds)CtCs - L7: Cs-C=S(Cds-Cdd)CtCs - L8: Cs-C=S(Cds-Cdd-Sd)CtCs - L8: Cs-C=S(Cds-Cdd-Cd)CtCs - L6: Cs-C=SC=SCtCs L5: Cs-CbCdsCdsCs L6: Cs-(Cds-Od)(Cds-Od)CbCs L6: Cs-(Cds-Od)(Cds-Cd)CbCs @@ -44678,12 +44291,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs - L6: Cs-C=S(Cds-Cd)CbCs - L7: Cs-C=S(Cds-Cds)CbCs - L7: Cs-C=S(Cds-Cdd)CbCs - L8: Cs-C=S(Cds-Cdd-Sd)CbCs - L8: Cs-C=S(Cds-Cdd-Cd)CbCs - L6: Cs-C=SC=SCbCs L5: Cs-CtCtCdsCs L6: Cs-(Cds-Od)CtCtCs L6: Cs-(Cds-Cd)CtCtCs @@ -44692,7 +44299,6 @@ L8: Cs-(Cds-Cdd-Od)CtCtCs L8: Cs-(Cds-Cdd-Sd)CtCtCs L8: Cs-(Cds-Cdd-Cd)CtCtCs - L6: Cs-C=SCtCtCs L5: Cs-CbCtCdsCs L6: Cs-(Cds-Od)CbCtCs L6: Cs-(Cds-Cd)CbCtCs @@ -44701,7 +44307,6 @@ L8: Cs-(Cds-Cdd-Od)CbCtCs L8: Cs-(Cds-Cdd-Sd)CbCtCs L8: Cs-(Cds-Cdd-Cd)CbCtCs - L6: Cs-C=SCbCtCs L5: Cs-CbCbCdsCs L6: Cs-(Cds-Od)CbCbCs L6: Cs-(Cds-Cd)CbCbCs @@ -44710,7 +44315,6 @@ L8: Cs-(Cds-Cdd-Od)CbCbCs L8: Cs-(Cds-Cdd-Sd)CbCbCs L8: Cs-(Cds-Cdd-Cd)CbCbCs - L6: Cs-C=SCbCbCs L5: Cs-CtCtCtCs L5: Cs-CbCtCtCs L5: Cs-CbCbCtCs @@ -44775,35 +44379,6 @@ 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-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd) - L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds) - L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd) - L8: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) - L8: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) - L7: Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd) - L8: Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cs-C=SC=S(Cds-Cd)(Cds-Cd) - L7: Cs-C=SC=S(Cds-Cds)(Cds-Cds) - L7: Cs-C=SC=S(Cds-Cdd)(Cds-Cds) - L8: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds) - L8: Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds) - L7: Cs-C=SC=S(Cds-Cdd)(Cds-Cdd) - L8: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd) - L8: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd) - L8: Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cs-C=SC=SC=S(Cds-Cd) - L7: Cs-C=SC=SC=S(Cds-Cds) - L7: Cs-C=SC=SC=S(Cds-Cdd) - L8: Cs-C=SC=SC=S(Cds-Cdd-Sd) - L8: Cs-C=SC=SC=S(Cds-Cdd-Cd) - L6: Cs-C=SC=SC=SC=S L5: Cs-CtCdsCdsCds L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct @@ -44840,21 +44415,6 @@ 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-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L6: Cs-C=S(Cds-Cd)(Cds-Cd)Ct - L7: Cs-C=S(Cds-Cds)(Cds-Cds)Ct - L7: Cs-C=S(Cds-Cdd)(Cds-Cds)Ct - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct - L7: Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L6: Cs-C=SC=S(Cds-Cd)Ct - L7: Cs-C=SC=S(Cds-Cds)Ct - L7: Cs-C=SC=S(Cds-Cdd)Ct - L8: Cs-C=SC=S(Cds-Cdd-Sd)Ct - L8: Cs-C=SC=S(Cds-Cdd-Cd)Ct - L6: Cs-C=SC=SC=SCt L5: Cs-CbCdsCdsCds L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb @@ -44891,21 +44451,6 @@ 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-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L6: Cs-C=S(Cds-Cd)(Cds-Cd)Cb - L7: Cs-C=S(Cds-Cds)(Cds-Cds)Cb - L7: Cs-C=S(Cds-Cdd)(Cds-Cds)Cb - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb - L7: Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L6: Cs-C=SC=S(Cds-Cd)Cb - L7: Cs-C=SC=S(Cds-Cds)Cb - L7: Cs-C=SC=S(Cds-Cdd)Cb - L8: Cs-C=SC=S(Cds-Cdd-Sd)Cb - L8: Cs-C=SC=S(Cds-Cdd-Cd)Cb - L6: Cs-C=SC=SC=SCb L5: Cs-CtCtCdsCds L6: Cs-(Cds-Od)(Cds-Od)CtCt L6: Cs-(Cds-Od)(Cds-Cd)CtCt @@ -44925,12 +44470,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt - L6: Cs-C=S(Cds-Cd)CtCt - L7: Cs-C=S(Cds-Cds)CtCt - L7: Cs-C=S(Cds-Cdd)CtCt - L8: Cs-C=S(Cds-Cdd-Sd)CtCt - L8: Cs-C=S(Cds-Cdd-Cd)CtCt - L6: Cs-C=SC=SCtCt L5: Cs-CbCtCdsCds L6: Cs-(Cds-Od)(Cds-Od)CbCt L6: Cs-(Cds-Od)(Cds-Cd)CbCt @@ -44950,12 +44489,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt - L6: Cs-C=S(Cds-Cd)CbCt - L7: Cs-C=S(Cds-Cds)CbCt - L7: Cs-C=S(Cds-Cdd)CbCt - L8: Cs-C=S(Cds-Cdd-Sd)CbCt - L8: Cs-C=S(Cds-Cdd-Cd)CbCt - L6: Cs-C=SC=SCbCt L5: Cs-CbCbCdsCds L6: Cs-(Cds-Od)(Cds-Od)CbCb L6: Cs-(Cds-Od)(Cds-Cd)CbCb @@ -44975,12 +44508,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb - L6: Cs-C=S(Cds-Cd)CbCb - L7: Cs-C=S(Cds-Cds)CbCb - L7: Cs-C=S(Cds-Cdd)CbCb - L8: Cs-C=S(Cds-Cdd-Sd)CbCb - L8: Cs-C=S(Cds-Cdd-Cd)CbCb - L6: Cs-C=SC=SCbCb L5: Cs-CtCtCtCds L6: Cs-(Cds-Od)CtCtCt L6: Cs-(Cds-Cd)CtCtCt @@ -44989,7 +44516,6 @@ L8: Cs-(Cds-Cdd-Od)CtCtCt L8: Cs-(Cds-Cdd-Sd)CtCtCt L8: Cs-(Cds-Cdd-Cd)CtCtCt - L6: Cs-C=SCtCtCt L5: Cs-CbCtCtCds L6: Cs-(Cds-Od)CbCtCt L6: Cs-(Cds-Cd)CbCtCt @@ -44998,7 +44524,6 @@ L8: Cs-(Cds-Cdd-Od)CbCtCt L8: Cs-(Cds-Cdd-Sd)CbCtCt L8: Cs-(Cds-Cdd-Cd)CbCtCt - L6: Cs-C=SCbCtCt L5: Cs-CbCbCtCds L6: Cs-(Cds-Od)CbCbCt L6: Cs-(Cds-Cd)CbCbCt @@ -45007,7 +44532,6 @@ L8: Cs-(Cds-Cdd-Od)CbCbCt L8: Cs-(Cds-Cdd-Sd)CbCbCt L8: Cs-(Cds-Cdd-Cd)CbCbCt - L6: Cs-C=SCbCbCt L5: Cs-CbCbCbCds L6: Cs-(Cds-Od)CbCbCb L6: Cs-(Cds-Cd)CbCbCb @@ -45016,12 +44540,131 @@ L8: Cs-(Cds-Cdd-Od)CbCbCb L8: Cs-(Cds-Cdd-Sd)CbCbCb L8: Cs-(Cds-Cdd-Cd)CbCbCb - L6: Cs-C=SCbCbCb L5: Cs-CtCtCtCt L5: Cs-CbCtCtCt L5: Cs-CbCbCtCt L5: Cs-CbCbCbCt L5: Cs-CbCbCbCb + L5: Cs-C=SCbCtCt + 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) + 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) + 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-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-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-Cd)CtCs + L5: Cs-C=SCbCbCt + L5: Cs-C=SCbCsCs + L5: Cs-C=SCbCbCs + 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-Cd)(Cds-Cdd-Cd)Cs + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)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-Cd)(Cds-Cds)Cs + L5: Cs-C=SC=SCtCt + L5: Cs-C=SCsCsCs + L5: Cs-C=SCtCtCs + L5: Cs-C=SC=SC=SCt + L5: Cs-C=SC=SC=SCs + L5: Cs-C=SC=SC=SC=S + L5: Cs-C=SCtCsCs + L5: Cs-C=SC=SC=SCb + 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) + 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 + 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 + 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 + 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-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-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 + 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-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-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-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-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-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-Cd)(Cds-Cdd-Cd)Cb + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)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-Cd)(Cds-Cds)Cb + L5: Cs-C=SCbCbCb + L5: Cs-C=SC=SCbCs L4: Cs-CCCOs L5: Cs-CsCsCsOs L5: Cs-CdsCsCsOs @@ -45292,7 +44935,6 @@ L7: Cs-(Cds-Cdd)CsCsSs L8: Cs-(Cds-Cdd-Sd)CsCsSs L8: Cs-(Cds-Cdd-Cd)CsCsSs - L6: Cs-C=SCsCsSs L5: Cs-SsCtCsCs L5: Cs-CbCsCsSs L5: Cs-CdsCdsCsSs @@ -45305,26 +44947,18 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs - L6: Cs-C=S(Cds-Cd)CsSs - L7: Cs-C=S(Cds-Cds)CsSs - L7: Cs-C=S(Cds-Cdd)CsSs - L8: Cs-C=S(Cds-Cdd-Sd)CsSs - L8: Cs-C=S(Cds-Cdd-Cd)CsSs - L6: Cs-C=SC=SCsSs 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-Cd)CtCsSs - L6: Cs-C=SCtCsSs 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-Cd)CbCsSs - L6: Cs-C=SCbCsSs L5: Cs-CtCtCsSs L5: Cs-CbCtCsSs L5: Cs-CbCbCsSs @@ -45343,21 +44977,6 @@ 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-C=S(Cds-Cd)(Cds-Cd)Ss - L7: Cs-C=S(Cds-Cds)(Cds-Cds)Ss - L7: Cs-C=S(Cds-Cdd)(Cds-Cds)Ss - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss - L7: Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss - L8: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss - L8: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss - L6: Cs-C=SC=S(Cds-Cd)Ss - L7: Cs-C=SC=S(Cds-Cds)Ss - L7: Cs-C=SC=S(Cds-Cdd)Ss - L8: Cs-C=SC=S(Cds-Cdd-Sd)Ss - L8: Cs-C=SC=S(Cds-Cdd-Cd)Ss - L6: Cs-C=SC=SC=SSs L5: Cs-CtCdsCdsSs L6: Cs-(Cds-Cd)(Cds-Cd)CtSs L7: Cs-(Cds-Cds)(Cds-Cds)CtSs @@ -45368,12 +44987,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs - L6: Cs-C=S(Cds-Cd)CtSs - L7: Cs-C=S(Cds-Cds)CtSs - L7: Cs-C=S(Cds-Cdd)CtSs - L8: Cs-C=S(Cds-Cdd-Sd)CtSs - L8: Cs-C=S(Cds-Cdd-Cd)CtSs - L6: Cs-C=SC=SCtSs L5: Cs-CbCdsCdsSs L6: Cs-(Cds-Cd)(Cds-Cd)CbSs L7: Cs-(Cds-Cds)(Cds-Cds)CbSs @@ -45384,37 +44997,67 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs - L6: Cs-C=S(Cds-Cd)CbSs - L7: Cs-C=S(Cds-Cds)CbSs - L7: Cs-C=S(Cds-Cdd)CbSs - L8: Cs-C=S(Cds-Cdd-Sd)CbSs - L8: Cs-C=S(Cds-Cdd-Cd)CbSs - L6: Cs-C=SC=SCbSs 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-Cd)CtCtSs - L6: Cs-C=SCtCtSs 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-Cd)CbCtSs - L6: Cs-C=SCbCtSs 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-Cd)CbCbSs - L6: Cs-C=SCbCbSs L5: Cs-CtCtCtSs L5: Cs-CbCtCtSs L5: Cs-CbCbCtSs 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)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-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=SCbCbSs + L5: Cs-C=SC=SCbSs + L5: Cs-C=SC=SCsSs + L5: Cs-C=SCtCtSs + 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 + 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-Cd)CsSs L4: Cs-CCSsSs L5: Cs-CsCsSsSs L5: Cs-CdsCsSsSs @@ -45423,7 +45066,6 @@ L7: Cs-(Cds-Cdd)CsSsSs L8: Cs-(Cds-Cdd-Sd)CsSsSs L8: Cs-(Cds-Cdd-Cd)CsSsSs - L6: Cs-C=SCsSsSs L5: Cs-CdsCdsSsSs L6: Cs-(Cds-Cd)(Cds-Cd)SsSs L7: Cs-(Cds-Cds)(Cds-Cds)SsSs @@ -45434,12 +45076,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs - L6: Cs-C=S(Cds-Cd)SsSs - L7: Cs-C=S(Cds-Cds)SsSs - L7: Cs-C=S(Cds-Cdd)SsSs - L8: Cs-C=S(Cds-Cdd-Sd)SsSs - L8: Cs-C=S(Cds-Cdd-Cd)SsSs - L6: Cs-C=SC=SSsSs L5: Cs-CtCsSsSs L5: Cs-CtCdsSsSs L6: Cs-(Cds-Cd)CtSsSs @@ -45447,7 +45083,6 @@ L7: Cs-(Cds-Cdd)CtSsSs L8: Cs-(Cds-Cdd-Sd)CtSsSs L8: Cs-(Cds-Cdd-Cd)CtSsSs - L6: Cs-C=SCtSsSs L5: Cs-CtCtSsSs L5: Cs-CbCsSsSs L5: Cs-CbCdsSsSs @@ -45456,9 +45091,17 @@ L7: Cs-(Cds-Cdd)CbSsSs L8: Cs-(Cds-Cdd-Sd)CbSsSs L8: Cs-(Cds-Cdd-Cd)CbSsSs - L6: Cs-C=SCbSsSs L5: Cs-CbCtSsSs L5: Cs-CbCbSsSs + L5: Cs-C=SCsSsSs + 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 + L6: Cs-C=S(Cds-Cds)SsSs + L5: Cs-C=SC=SSsSs + L5: Cs-C=SCbSsSs + L5: Cs-C=SCtSsSs L4: Cs-CSsSsSs L5: Cs-CsSsSsSs L5: Cs-CdsSsSsSs @@ -45467,9 +45110,9 @@ L7: Cs-(Cds-Cdd)SsSsSs L8: Cs-(Cds-Cdd-Sd)SsSsSs L8: Cs-(Cds-Cdd-Cd)SsSsSs - L6: Cs-C=SSsSsSs L5: Cs-CtSsSsSs L5: Cs-CbSsSsSs + L5: Cs-C=SSsSsSs L4: Cs-SsSsSsSs L4: Cs-CSsSsH L5: Cs-CsSsSsH @@ -45479,9 +45122,9 @@ L7: Cs-(Cds-Cdd)SsSsH L8: Cs-(Cds-Cdd-Sd)SsSsH L8: Cs-(Cds-Cdd-Cd)SsSsH - L6: Cs-C=SSsSsH L5: Cs-CtSsSsH L5: Cs-CbSsSsH + L5: Cs-C=SSsSsH L4: Cs-CCSsH L5: Cs-CsCsSsH L5: Cs-CdsCsSsH @@ -45490,7 +45133,6 @@ L7: Cs-(Cds-Cdd)CsSsH L8: Cs-(Cds-Cdd-Sd)CsSsH L8: Cs-(Cds-Cdd-Cd)CsSsH - L6: Cs-C=SCsSsH L5: Cs-CdsCdsSsH L6: Cs-(Cds-Cd)(Cds-Cd)SsH L7: Cs-(Cds-Cds)(Cds-Cds)SsH @@ -45501,12 +45143,6 @@ L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH L8: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH - L6: Cs-C=S(Cds-Cd)SsH - L7: Cs-C=S(Cds-Cds)SsH - L7: Cs-C=S(Cds-Cdd)SsH - L8: Cs-C=S(Cds-Cdd-Sd)SsH - L8: Cs-C=S(Cds-Cdd-Cd)SsH - L6: Cs-C=SC=SSsH L5: Cs-CtCsSsH L5: Cs-CtCdsSsH L6: Cs-(Cds-Cd)CtSsH @@ -45514,7 +45150,6 @@ L7: Cs-(Cds-Cdd)CtSsH L8: Cs-(Cds-Cdd-Sd)CtSsH L8: Cs-(Cds-Cdd-Cd)CtSsH - L6: Cs-C=SCtSsH L5: Cs-CtCtSsH L5: Cs-CbCsSsH L5: Cs-CbCdsSsH @@ -45523,9 +45158,17 @@ L7: Cs-(Cds-Cdd)CbSsH L8: Cs-(Cds-Cdd-Sd)CbSsH L8: Cs-(Cds-Cdd-Cd)CbSsH - L6: Cs-C=SCbSsH L5: Cs-CbCtSsH L5: Cs-CbCbSsH + L5: Cs-C=SCbSsH + L5: Cs-C=SC=SSsH + L5: Cs-C=SCsSsH + L5: Cs-C=SCtSsH + 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 + L6: Cs-C=S(Cds-Cds)SsH L4: Cs-CSsHH L5: Cs-CsSsHH L5: Cs-CdsSsHH @@ -45534,9 +45177,9 @@ L7: Cs-(Cds-Cdd)SsHH L8: Cs-(Cds-Cdd-Sd)SsHH L8: Cs-(Cds-Cdd-Cd)SsHH - L6: Cs-C=SSsHH L5: Cs-CtSsHH L5: Cs-CbSsHH + L5: Cs-C=SSsHH L2: O L3: Od L4: Od-Cd @@ -45595,7 +45238,6 @@ L6: Os-(Cds-Cd)(Cds-Cd) L5: Os-CdsCs L6: Os-Cs(Cds-Od) - L6: Os-Cs(Cds-Sd) L6: Os-Cs(Cds-Cd) L5: Os-CdsCb L6: Os-Cb(Cds-Od) @@ -45603,6 +45245,7 @@ L5: Os-CsCs L5: Os-CsCb L5: Os-CbCb + L5: Os-Cs(Cds-Sd) L2: Si L2: S L3: Sd @@ -45613,35 +45256,35 @@ L4: Ss-CH L5: Ss-CsH L5: Ss-CdH - L6: Ss-C=SH 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 - L6: Ss-C=SSs L5: Ss-SsCt L5: Ss-SsCb + L5: Ss-C=SSs L4: Ss-CC L5: Ss-CsCs L5: Ss-CsCd - L6: Ss-C=SCs L5: Ss-CsCO L5: Ss-CsCt L5: Ss-CsCb L5: Ss-CdCd - L6: Ss-C=SCd - L7: Ss-C=SC=S L5: Ss-CdCt - L6: Ss-C=SCt L5: Ss-CdCb - L6: Ss-C=SCb 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 L2: N L3: N1d L3: N3s diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index 51214ca574..66fa2792b3 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -3771,10 +3771,9 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Ss u0 {1,S} 4 H u0 {1,S} -5 Sd u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3907,9 +3906,8 @@ """ 1 * Cs u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} 4 Ss u0 {1,S} -5 Sd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4067,10 +4065,9 @@ group = """ 1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 CS u0 {1,S} 3 Ss u0 {1,S} 4 Ss u0 {1,S} -5 Sd u0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -4444,8 +4441,7 @@ label = "C=SJ", group = """ -1 * Cd u1 {2,D} -2 Sd u0 {1,D} +1 * CS u1 """, thermo = None, shortDesc = u"""""", @@ -4460,9 +4456,8 @@ label = "C=SJ-H", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 H u0 {1,S} -3 Sd u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4482,9 +4477,8 @@ label = "C=SJ-C", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 C u0 {1,S} -3 Sd u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -4499,9 +4493,8 @@ label = "C=SJ-Cs", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 Cs u0 {1,S} -3 Sd u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4521,9 +4514,8 @@ label = "C=SJ-Cd", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 Cd u0 {1,S} -3 Sd u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4543,9 +4535,8 @@ label = "C=SJ-Ss", group = """ -1 * Cd u1 {2,S} {3,D} +1 * CS u1 {2,S} 2 Ss u0 {1,S} -3 Sd u0 {1,D} """, thermo = None, shortDesc = u"""""", @@ -5427,8 +5418,7 @@ group = """ 1 * Ss u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 Sd u0 {2,D} +2 CS u0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5770,8 +5760,7 @@ label = "CdJ2-Sd_triplet", group = """ -1 * Cd u2 {2,D} -2 Sd u0 {1,D} +1 * CS u2 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6077,8 +6066,7 @@ label = "CdJ2-Sd_singlet", group = """ -1 * Cd u0 p1 {2,D} -2 Sd u0 {1,D} +1 * CS u0 p1 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6396,12 +6384,6 @@ L8: (O)CJOCC L8: (O)CJOCC2 L8: (O)CJOCC3 - L5: C=SJ - L6: C=SJ-H - L6: C=SJ-C - L7: C=SJ-Cs - L7: C=SJ-Cd - L6: C=SJ-Ss L5: Cds_P L6: C=C=CJ L5: Cds_S @@ -6421,6 +6403,12 @@ L4: CtJ L5: Acetyl L4: CbJ + L4: C=SJ + L5: C=SJ-Ss + L5: C=SJ-H + L5: C=SJ-C + L6: C=SJ-Cd + L6: C=SJ-Cs L3: OJ L4: HOJ L4: COJ @@ -6461,7 +6449,7 @@ L5: CsJ2_S_triplet L4: CdJ2_triplet L5: CCdJ2_triplet - L5: CdJ2-Sd_triplet + L4: CdJ2-Sd_triplet L3: Oa_triplet L3: SiJ2_triplet L3: SJ2_triplet @@ -6477,8 +6465,8 @@ L5: CsJ2_S_singlet L4: CdJ2_singlet L5: CCdJ2_singlet - L5: CdJ2-Sd_singlet L4: CO + L4: CdJ2-Sd_singlet L3: Oa_singlet L3: SiJ2_singlet L3: SJ2_singlet diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index 9ef31c11a3..24c9ec719e 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -2919,14 +2919,12 @@ label = "obenzoquinone", group = """ -1 * Cd u0 {5,S} {6,S} {8,D} +1 * CO u0 {5,S} {6,S} 2 Cd u0 {3,D} {6,S} 3 Cd u0 {2,D} {4,S} 4 Cd u0 {3,S} {5,D} 5 Cd u0 {1,S} {4,D} -6 Cd u0 {1,S} {2,S} {7,D} -7 Od u0 {6,D} -8 Od u0 {1,D} +6 CO u0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), diff --git a/testing/databaseTest.py b/testing/databaseTest.py index a9fc1013cc..e1cadb8cde 100644 --- a/testing/databaseTest.py +++ b/testing/databaseTest.py @@ -9,6 +9,7 @@ from copy import copy, deepcopy from rmgpy.data.base import LogicOr from rmgpy.molecule import Group +from rmgpy.molecule.atomtype import atomTypes import nose import nose.tools @@ -60,6 +61,18 @@ def test_kinetics(self): test.description = test_name self.compat_func_name = test_name yield test, family_name + + test = lambda x: self.kinetics_checkSiblingsForParents(family_name) + test_name = "Kinetics family {0}: sibling relationships are correct?".format(family_name) + test.description = test_name + self.compat_func_name = test_name + yield test, family_name + + test = lambda x: self.kinetics_checkCdAtomType(family_name) + test_name = "Kinetics family {0}: Cd, CS, CO, and Cdd atomtype used correctly?".format(family_name) + test.description = test_name + self.compat_func_name = test_name + yield test, family_name test = lambda x: self.kinetics_checkReactantAndProductTemplate(family_name) test_name = "Kinetics family {0}: reactant and product templates correctly defined?".format(family_name) @@ -90,13 +103,13 @@ def test_thermo(self): test.description = test_name self.compat_func_name = test_name yield test, group_name - + test = lambda x: self.general_checkGroupsNonidentical(group_name, group) test_name = "Thermo groups {0}: nodes are nonidentical?".format(group_name) test.description = test_name self.compat_func_name = test_name yield test, group_name - + test = lambda x: self.general_checkChildParentRelationships(group_name, group) test_name = "Thermo groups {0}: parent-child relationships are correct?".format(group_name) test.description = test_name @@ -109,7 +122,12 @@ def test_thermo(self): self.compat_func_name = test_name yield test, group_name - + test = lambda x: self.general_checkCdAtomType(group_name, group) + test_name = "Thermo groups {0}: Cd atomtype used correctly?".format(group_name) + test.description = test_name + self.compat_func_name = test_name + yield test, group_name + def test_solvation(self): for group_name, group in self.database.solvation.groups.iteritems(): test = lambda x: self.general_checkNodesFoundInTree(group_name, group) @@ -117,7 +135,7 @@ def test_solvation(self): test.description = test_name self.compat_func_name = test_name yield test, group_name - + test = lambda x: self.general_checkGroupsNonidentical(group_name, group) test_name = "Solvation groups {0}: nodes are nonidentical?".format(group_name) test.description = test_name @@ -135,7 +153,13 @@ def test_solvation(self): test.description = test_name self.compat_func_name = test_name yield test, group_name - + + test = lambda x: self.general_checkCdAtomType(group_name, group) + test_name = "Solvation groups {0}: Cd atomtype used correctly?".format(group_name) + test.description = test_name + self.compat_func_name = test_name + yield test, group_name + def test_statmech(self): for group_name, group in self.database.statmech.groups.iteritems(): test = lambda x: self.general_checkNodesFoundInTree(group_name, group) @@ -143,13 +167,13 @@ def test_statmech(self): test.description = test_name self.compat_func_name = test_name yield test, group_name - + test = lambda x: self.general_checkGroupsNonidentical(group_name, group) test_name = "Statmech groups {0}: nodes are nonidentical?".format(group_name) test.description = test_name self.compat_func_name = test_name yield test, group_name - + test = lambda x: self.general_checkChildParentRelationships(group_name, group) test_name = "Statmech groups {0}: parent-child relationships are correct?".format(group_name) test.description = test_name @@ -162,6 +186,12 @@ def test_statmech(self): self.compat_func_name = test_name yield test, group_name + test = lambda x: self.general_checkCdAtomType(group_name, group) + test_name = "Statmech groups {0}: Cd atomtype used correctly?".format(group_name) + test.description = test_name + self.compat_func_name = test_name + yield test, group_name + def test_transport(self): for group_name, group in self.database.transport.groups.iteritems(): test = lambda x: self.general_checkNodesFoundInTree(group_name, group) @@ -175,7 +205,7 @@ def test_transport(self): test.description = test_name self.compat_func_name = test_name yield test, group_name - + test = lambda x: self.general_checkChildParentRelationships(group_name, group) test_name = "Transport groups {0}: parent-child relationships are correct?".format(group_name) test.description = test_name @@ -187,6 +217,12 @@ def test_transport(self): test.description = test_name self.compat_func_name = test_name yield test, group_name + + test = lambda x: self.general_checkCdAtomType(group_name, group) + test_name = "Transport groups {0}: Cd, CS, CO, and Cdd atomtype used correctly?".format(group_name) + test.description = test_name + self.compat_func_name = test_name + yield test, group_name # These are the actual tests, that don't start with a "test_" name: def kinetics_checkCorrectNumberofNodesInRules(self, family_name): @@ -277,7 +313,7 @@ def kinetics_checkChildParentRelationships(self, family_name): nose.tools.assert_true(family.matchNodeToChild(ancestorNode, childNode), "In {family} family, group {ancestor} is not a proper ancestor of its child {child}.".format(family=family_name, ancestor=ancestorNode, child=nodeName)) - def kinetics__checkSiblingsForParents(self, family_name): + def kinetics_checkSiblingsForParents(self, family_name): """ This test checks that siblings in a tree are not actually parent/child """ @@ -286,17 +322,18 @@ def kinetics__checkSiblingsForParents(self, family_name): family = Database() family.entries = originalFamily.groups.entries for nodeName, node in family.entries.iteritems(): - #Some families also construct a 2-level trees (root with all entries down one level) - #We don't care about this tree as it is not used in searching, so we ignore products - if node in family.forwardTemplate.products: continue + #Some families also construct a 2-level trees for the products + #(root with all entries down one level) We don't care about this + #tree as it is not used in searching, so we ignore products + if node in originalFamily.forwardTemplate.products: continue for index, child1 in enumerate(node.children): for child2 in node.children[index+1:]: #Don't check a node against itself if child1 is child2: continue nose.tools.assert_false(family.matchNodeToChild(child1, child2), - "In {0} group, node {1} is written as a sibling of {2}, when it is actually a parent.".format(group_name, child1, child2)) + "In family {0}, node {1} is written as a sibling of {2}, when it is actually a parent.".format(family_name, child1, child2)) nose.tools.assert_false(family.matchNodeToChild(child2, child1), - "In {0} group, node {1} is written as a sibling of {2}, when it is actually a parent.".format(group_name, child2, child1)) + "In family {0}, node {1} is written as a sibling of {2}, when it is actually a parent.".format(family_name, child2, child1)) def kinetics_checkAdjlistsNonidentical(self, database): """ @@ -344,6 +381,59 @@ def kinetics_checkReactantAndProductTemplate(self, family_name): for product_label in product_labels: nose.tools.assert_false(reactant_label==product_label, "Reactant label {0} matches that of product label {1} in a non-reversible family template. Please rename product label.".format(reactant_label,product_label)) + def kinetics_checkCdAtomType(self, family_name): + """ + This test checks that groups containing Cd, CO, CS and Cdd atomtypes are used + correctly according to their strict definitions + """ + family = self.database.kinetics.families[family_name] + targetLabel=['Cd', 'CO', 'CS', 'Cdd'] + targetAtomTypes=[atomTypes[x] for x in targetLabel] + oxygen=[atomTypes['O']] + atomTypes['O'].specific + sulfur=[atomTypes['S']] + atomTypes['S'].specific + + #ignore product entries that get created from training reactions + ignore=[] + if not family.ownReverse: + for product in family.forwardTemplate.products: + ignore.append(product) + ignore.extend(product.children) + else: ignore=[] + + for entryName, entry in family.groups.entries.iteritems(): + #ignore products + if entry in ignore: continue + #ignore LogicOr groups + if isinstance(entry.item, Group): + for index, atom in enumerate(entry.item.atoms): + for atomtype1 in atom.atomType: + if atomtype1 in targetAtomTypes: + break + #If Cd not found in atomTypes, go to next atom + else: continue + #Create list of all the atomTypes that should be present in addition or instead of Cd + correctAtomList=[] + num_of_Dbonds=sum([1 if x.order[0] is 'D' and len(x.order)==1 else 0 for x in atom.bonds.values()]) + if num_of_Dbonds == 2: + correctAtomList.append('Cdd') + elif num_of_Dbonds == 1: + for ligand, bond in atom.bonds.iteritems(): + #Ignore ligands that are not double bonded + if 'D' in bond.order: + for ligAtomType in ligand.atomType: + if ligand.atomType[0] in oxygen: correctAtomList.append('CO') + elif ligand.atomType[0] in sulfur: correctAtomList.append('CS') + + #remove duplicates from correctAtom: + correctAtomList=list(set(correctAtomList)) + for correctAtom in correctAtomList: + nose.tools.assert_true(atomTypes[correctAtom] in atom.atomType, + """In family {0}, node {1} is missing the atomtype {2} in atom {3} and may be misusing the atomtype Cd, CO, CS, or Cdd. +The following adjList may be have atoms in a different ordering than the input file: +{4} + """.format(family_name, entry, correctAtom, index+1, entry.item.toAdjacencyList())) + + def general_checkNodesFoundInTree(self, group_name, group): """ This test checks whether nodes are found in the tree, with proper parents. @@ -409,5 +499,46 @@ def general_checkSiblingsForParents(self, group_name, group): "In {0} group, node {1} is written as a sibling of {2}, when it is actually a parent.".format(group_name, child1, child2)) nose.tools.assert_false(group.matchNodeToChild(child2, child1), "In {0} group, node {1} is written as a sibling of {2}, when it is actually a parent.".format(group_name, child2, child1)) + + def general_checkCdAtomType(self, group_name, group): + """ + This test checks that groups containing Cd, CO, CS and Cdd atomtypes are used + correctly according to their strict definitions + """ + targetLabel=['Cd', 'CO', 'CS', 'Cdd'] + targetAtomTypes=[atomTypes[x] for x in targetLabel] + oxygen=[atomTypes['O']] + atomTypes['O'].specific + sulfur=[atomTypes['S']] + atomTypes['S'].specific + + for entryName, entry in group.entries.iteritems(): + if isinstance(entry.item, Group): + for index, atom in enumerate(entry.item.atoms): + for atomtype1 in atom.atomType: + if atomtype1 in targetAtomTypes: + break + #If Cd not found in atomTypes, go to next atom + else: continue + #figure out what the correct atomType is + correctAtomList=[] + num_of_Dbonds=sum([1 if x.order[0] is 'D' and len(x.order)==1 else 0 for x in atom.bonds.values()]) + if num_of_Dbonds == 2: + correctAtomList.append('Cdd') + elif num_of_Dbonds == 1: + for ligand, bond in atom.bonds.iteritems(): + #Ignore ligands that are not double bonded + if 'D' in bond.order: + for ligAtomType in ligand.atomType: + if ligand.atomType[0] in oxygen: correctAtomList.append('CO') + elif ligand.atomType[0] in sulfur: correctAtomList.append('CS') + + #remove duplicates from correctAtom: + correctAtomList=list(set(correctAtomList)) + for correctAtom in correctAtomList: + nose.tools.assert_true(atomTypes[correctAtom] in atom.atomType, + """In group {0}, node {1} is missing the atomtype {2} in atom {3} and may be misusing the atomtype Cd, CO, CS, or Cdd. +The following adjList may be have atoms in a different ordering than the input file: +{4} + """.format(group_name, entry, correctAtom, index+1, entry.item.toAdjacencyList())) + if __name__ == '__main__': nose.run(argv=[__file__, '-v', '--nologcapture'], defaultTest=__name__)