diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index ffe37355de..7c0debef42 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -2,19 +2,22 @@ # encoding: utf-8 name = "SubstitutionS/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ -template(reactants=["S-RR_or_RRrad", "YJ"], products=["S-RR_or_RRrad", "YJ"], ownReverse=True) +template(reactants=["Root"], products=["S-RR_or_RRrad", "YJ"], ownReverse=True) reversible = True reverseMap = {'*1': '*1', '*2': '*3', '*3': '*2'} + reactantNum = 2 + productNum = 2 +autoGenerated = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], @@ -25,5360 +28,3767 @@ entry( index = 0, - label = "S-RR_or_RRrad", + label = "Root", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 R ux {1,S} -3 R u0 {1,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 R ux {1,S} +3 R u0 {1,S} +4 *3 R u[1,2] """, kinetics = None, ) entry( index = 1, - label = "YJ", + label = "Root_4R->H", group = """ -1 *3 R u[1,2] +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 R ux {1,S} +3 R u0 {1,S} +4 *3 H u[1,2] """, kinetics = None, ) - entry( index = 2, - label = "S-RR", + label = "Root_4R->H_2R->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 R u0 {1,S} -3 R u0 {1,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 R u0 {1,S} +4 *3 H u[1,2] """, kinetics = None, ) entry( index = 3, - label = "S-HH", + label = "Root_4R->H_2R->C_Ext-2C-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} {5,[S,D,T,B]} +3 R u0 {1,S} +4 *3 H u[1,2] +5 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 4, - label = "S-CH", + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 C u0 {1,S} +2 *2 C u0 {1,S} {5,D} +3 R u0 {1,S} +4 *3 H u1 +5 R!H ux {2,D} """, kinetics = None, ) entry( index = 5, - label = "S-CsH", + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} +2 *2 C u0 {1,S} {5,D} +3 R u0 {1,S} +4 *3 H u1 +5 C u0 {2,D} """, kinetics = None, ) entry( index = 6, - label = "S-Cs(NonDe)H", + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 [H,Cs] u0 {1,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,D} +3 C u0 {1,S} +4 *3 H u1 +5 C u0 {2,D} """, kinetics = None, ) entry( index = 7, - label = "S-Cs(HHH)H", + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C_Ext-2C-R", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,D} {6,S} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,D} +6 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 8, - label = "S-Cs(CsHH)H", + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,D} +3 H u0 {1,S} +4 *3 H u1 +5 C u0 {2,D} """, kinetics = None, ) entry( index = 9, - label = "S-Cs(CsCsH)H", + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C_Ext-2C-R", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,D} {6,S} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,D} +6 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 10, - label = "S-Cs(CsCsCs)H", + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,D} +3 R u0 r0 {1,S} +4 *3 H u1 r0 +5 O ux {2,D} """, kinetics = None, ) entry( index = 11, - label = "S-Cs(OneDe)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 [H,Cs] u0 {1,S} -4 [H,Cs] u0 {1,S} -5 [Cd,CO,CS,Ct,Cb] u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} {5,[S,T,B]} +3 R u0 {1,S} +4 *3 H u[1,2] +5 R!H ux {2,[S,T,B]} """, kinetics = None, ) entry( index = 12, - label = "S-Cs(CdHH)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_Ext-3R-R", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,[S,T,B]} +3 R u0 r0 {1,S} {6,[S,D,T,B]} +4 *3 H u1 r0 +5 C ux {2,[S,T,B]} +6 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 13, - label = "S-Cs(CdCsH)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} {5,[S,T,B]} +3 R u0 {1,S} +4 *3 H u[1,2] +5 O ux {2,[S,T,B]} """, kinetics = None, ) entry( index = 14, - label = "S-Cs(CdCsCs)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 R u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} """, kinetics = None, ) entry( index = 15, - label = "S-Cs(CtHH)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 R u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 16, - label = "S-Cs(CtCsH)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 R u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} {6,D} +6 C u0 {5,D} """, kinetics = None, ) entry( index = 17, - label = "S-Cs(CtCsCs)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} {7,[S,D,T,B]} +3 R u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} {6,D} +6 C u0 {5,D} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 18, - label = "S-Cs(TwoDe)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 [H,Cs] u0 {1,S} -4 [Cd,CO,CS,Ct,Cb] u0 {1,S} -5 [Cd,CO,CS,Ct,Cb] u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +3 R u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} {6,D} +6 C u0 {5,D} +7 R!H ux {2,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 19, - label = "S-Cs(ThreeDe)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_3R->C", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 [Cd,CO,CS,Ct,Cb] u0 {1,S} -4 [Cd,CO,CS,Ct,Cb] u0 {1,S} -5 [Cd,CO,CS,Ct,Cb] u0 {1,S} -6 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} +7 R!H ux {2,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 20, - label = "S-CdH", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_N-3R->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 H u0 {1,S} -4 C u0 {2,D} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} +7 R!H ux {2,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 21, - label = "S-Cds(H)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_3R->C", group = """ -1 Cd u0 {2,S} {3,D} {4,S} -2 *1 S2s u0 p2 c0 {1,S} {5,S} -3 C u0 {1,D} -4 H u0 {1,S} -5 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,S} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} +7 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 22, - label = "S-Cds(Cs)H", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_N-3R->C", group = """ -1 Cd u0 {2,S} {3,D} {4,S} -2 *1 S2s u0 p2 c0 {1,S} {5,S} -3 C u0 {1,D} -4 Cs u0 {1,S} -5 *2 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,S} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} +7 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 23, - label = "S-CtH", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_3R->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 24, - label = "S-CbH", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-3R->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 25, - label = "S-COH", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CO u0 {1,S} +2 *2 C u0 {1,S} {5,S} +3 R u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} {6,[S,T,B]} +6 C u0 {5,[S,T,B]} """, kinetics = None, ) entry( index = 26, - label = "S-CSH", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} +2 *2 C u0 {1,S} {5,S} {7,[S,D,T,B]} +3 R u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} {6,T} +6 C u0 {5,T} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 27, - label = "S-HC", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 C u0 {1,S} +2 *2 C u0 {1,S} {5,S} {7,[S,D,T,B]} +3 C u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} {6,T} +6 C u0 {5,T} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 28, - label = "S-HCs", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C_Ext-2C-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,T} +6 C u0 r0 {5,T} +7 R!H ux {2,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 29, - label = "S-HCs(NonDe)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 [H,Cs,O2s,S2s] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} {7,[S,D,T,B]} +3 H u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} {6,T} +6 C u0 {5,T} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 30, - label = "S-HCs(HHH)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C_Ext-2C-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,T} +6 C u0 r0 {5,T} +7 R!H ux {2,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 31, - label = "S-HCs(CsHH)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_3R->C", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,T} +6 C u0 r0 {5,T} """, kinetics = None, ) entry( index = 32, - label = "S-HCs(CsCsH)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_N-3R->C", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} {6,T} +6 C u0 r0 {5,T} """, kinetics = None, ) entry( index = 33, - label = "S-HCs(CsCsCs)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 C u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} """, kinetics = None, ) entry( index = 34, - label = "S-HCs(CsOsH)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cs u0 {1,S} -4 O2s u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} {6,[S,D,T,B]} +3 C u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} +6 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 35, - label = "S-HCs(CsSH)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R_Ext-2C-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 S2s u0 p2 c0 {3,S} -6 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} +6 R!H ux {2,[S,D,T,B]} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 36, - label = "S-HCs(OneDe)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 [H,Cs] u0 {1,S} -4 [H,Cs] u0 {1,S} -5 [Cd,CO,CS,Ct,Cb] u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} """, kinetics = None, ) entry( index = 37, - label = "S-HCs(CdHH)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} {6,[S,D,T,B]} +3 H u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} +6 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 38, - label = "S-HCs(CdCsH)", + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R_Ext-2C-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} +6 R!H ux {2,[S,D,T,B]} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 39, - label = "S-HCs(CdCsCs)", + label = "Root_4R->H_2R->C_3R->H", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 H u1 r0 """, kinetics = None, ) entry( index = 40, - label = "S-HCs(CtHH)", + label = "Root_4R->H_2R->C_N-3R->H", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 [S,C] u0 {1,S} +4 *3 H u1 """, kinetics = None, ) entry( index = 41, - label = "S-HCs(CtCsH)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 [S,C] u0 {1,S} {5,[S,D,T,B]} +4 *3 H u1 +5 R!H u0 {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 42, - label = "S-HCs(CtCsCs)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +4 *3 H u1 +5 C u0 {3,[S,D,T,B]} +6 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 43, - label = "S-HCs(TwoDe)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_Sp-5R!H=3CCSS", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 [H,Cs] u0 {1,S} -4 [Cd,CO,CS,Ct,Cb] u0 {1,S} -5 [Cd,CO,CS,Ct,Cb] u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,D} {6,S} +4 *3 H u1 r0 +5 C u0 r0 {3,D} +6 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 44, - label = "S-HCs(ThreeDe)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 S2s u0 p2 c0 {1,S} {6,S} -3 [Cd,CO,CS,Ct,Cb] u0 {1,S} -4 [Cd,CO,CS,Ct,Cb] u0 {1,S} -5 [Cd,CO,CS,Ct,Cb] u0 {1,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} {5,S} {6,[S,D,T,B]} +4 *3 H u1 +5 C u0 {3,S} +6 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 45, - label = "S-HCd", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 H u0 {1,S} -4 C u0 {2,D} +2 *2 C u0 {1,S} +3 C u0 {1,S} {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +4 *3 H u1 +5 C u0 {3,S} +6 R!H ux {3,[S,D,T,B]} +7 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 46, - label = "S-HCds(H)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R", group = """ -1 *2 Cd u0 {2,S} {3,D} {4,S} -2 *1 S2s u0 p2 c0 {1,S} {5,S} -3 C u0 {1,D} -4 H u0 {1,S} -5 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +4 *3 H u1 +5 C u0 {3,S} {8,[S,D,T,B]} +6 R!H ux {3,[S,D,T,B]} +7 R!H ux {3,[S,D,T,B]} +8 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 47, - label = "S-HCds(Cs)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_Sp-8R!H=5R!H", group = """ -1 *2 Cd u0 {2,S} {3,D} {4,S} -2 *1 S2s u0 p2 c0 {1,S} {5,S} -3 C u0 {1,D} -4 Cs u0 {1,S} -5 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +4 *3 H u1 r0 +5 C u0 r0 {3,S} {8,D} +6 R!H ux {3,[S,D,T,B]} +7 R!H ux {3,[S,D,T,B]} +8 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 48, - label = "S-HCt", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_N-Sp-8R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +4 *3 H u1 r0 +5 C u0 r0 {3,S} {8,[S,T,B]} +6 R!H ux {3,[S,D,T,B]} +7 R!H ux {3,[S,D,T,B]} +8 C u0 r0 {5,[S,T,B]} """, kinetics = None, ) entry( index = 49, - label = "S-HCb", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cb u0 {1,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} {5,S} {6,S} +4 *3 H u1 +5 C u0 {3,S} {7,[S,D,T,B]} +6 C u0 {3,S} +7 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 50, - label = "S-HCO", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_Sp-7R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CO u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,S} +4 *3 H u1 r0 +5 C u0 r0 {3,S} {7,D} +6 C u0 r0 {3,S} +7 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 51, - label = "S-HCO(H)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_N-Sp-7R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CO u0 {1,S} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,S} +4 *3 H u1 r0 +5 C u0 r0 {3,S} {7,[S,T,B]} +6 C u0 r0 {3,S} +7 C u0 r0 {5,[S,T,B]} """, kinetics = None, ) entry( index = 52, - label = "S-HCS", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CS u0 {1,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} {5,S} +4 *3 H u1 +5 C u0 {3,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 53, - label = "S-CC", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_Sp-6R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 C u0 {1,S} -3 C u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 H u1 r0 +5 C u0 r0 {3,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 54, - label = "S-CsCs", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 H u1 r0 +5 C u0 r0 {3,S} {6,[S,T,B]} +6 C u0 r0 {5,[S,T,B]} """, kinetics = None, ) entry( index = 55, - label = "S-Cs(NonDe)Cs(NonDe)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_5R!H->S", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [H,Cs] u0 {2,S} -8 [H,Cs] u0 {2,S} -9 [H,Cs] u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 S u0 r0 {1,S} {5,S} +4 *3 H u1 r0 +5 S u0 r0 {3,S} """, kinetics = None, ) entry( index = 56, - label = "S-Cs(HHH)Cs(HHH)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 [S,C] u0 {1,S} {5,[S,D,T,B]} +4 *3 H u1 +5 C u0 {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 57, - label = "S-Cs(HHH)Cs(CsHH)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_3CS->S", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 S u0 r0 {1,S} {5,S} +4 *3 H u1 r0 +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 58, - label = "S-Cs(CsHH)Cs(HHH)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} {5,[S,D,T,B]} +4 *3 H u1 +5 C u0 {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 59, - label = "S-Cs(HHH)Cs(CsCsH)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_Sp-5C-3C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 H u1 r0 +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 60, - label = "S-Cs(CsCsH)Cs(HHH)", + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_N-Sp-5C-3C", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,D} +4 *3 H u1 r0 +5 C u0 r0 {3,D} """, kinetics = None, ) entry( index = 61, - label = "S-Cs(HHH)Cs(CsCsCs)", + label = "Root_4R->H_2R->C_N-3R->H_3CS->S", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 S u0 r0 {1,S} +4 *3 H u1 r0 """, kinetics = None, ) entry( index = 62, - label = "S-Cs(CsCsCs)Cs(HHH)", + label = "Root_4R->H_2R->C_N-3R->H_N-3CS->S", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C ux {1,S} +3 C u0 {1,S} +4 *3 H u1 r0 """, kinetics = None, ) entry( index = 63, - label = "S-Cs(CsHH)Cs(CsHH)", + label = "Root_4R->H_N-2R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 R u0 {1,S} +4 *3 H u1 """, kinetics = None, ) entry( index = 64, - label = "S-Cs(CsHH)Cs(CsCsH)", + label = "Root_4R->H_N-2R->C_3R->H", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 H u0 {1,S} +4 *3 H u1 """, kinetics = None, ) entry( index = 65, - label = "S-Cs(CsCsH)Cs(CsHH)", + label = "Root_4R->H_N-2R->C_3R->H_Ext-2HS-R", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 H u1 +5 R!H u0 {2,S} """, kinetics = None, ) entry( index = 66, - label = "S-Cs(CsHH)Cs(CsCsCs)", + label = "Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 67, - label = "S-Cs(CsCsCs)Cs(CsHH)", + label = "Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_N-5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 H u1 r0 +5 S u0 r0 {2,S} """, kinetics = None, ) entry( index = 68, - label = "S-Cs(CsCsH)Cs(CsCsH)", + label = "Root_4R->H_N-2R->C_N-3R->H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 [S,C] u0 {1,S} +4 *3 H u1 """, kinetics = None, ) entry( index = 69, - label = "S-Cs(CsCsH)Cs(CsCsCs)", + label = "Root_4R->H_N-2R->C_N-3R->H_3CS->S", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 S u0 {1,S} +3 S u0 {1,S} +4 *3 H u1 """, kinetics = None, ) entry( index = 70, - label = "S-Cs(CsCsCs)Cs(CsCsH)", + label = "Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 S u0 {1,S} {5,S} +3 S u0 {1,S} +4 *3 H u1 +5 C u0 {2,S} """, kinetics = None, ) entry( index = 71, - label = "S-Cs(CsCsCs)Cs(CsCsCs)", + label = "Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R_Ext-3S-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 S u0 r0 {1,S} {6,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} +6 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 72, - label = "S-Cs(NonDe)Cs(De)", + label = "Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-3S-R", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {2,S} -8 R u0 {2,S} -9 R u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} +3 S u0 r0 {1,S} {5,S} +4 *3 H u1 r0 +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 73, - label = "S-Cs(NonDe)Cs(OneDe)", + label = "Root_4R->H_N-2R->C_N-3R->H_N-3CS->S", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {2,S} -8 [H,Cs] u0 {2,S} -9 [H,Cs] u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 C u0 {1,S} +4 *3 H u1 """, kinetics = None, ) entry( index = 74, - label = "S-Cs(HHH)Cs(CdHH)", + label = "Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cd u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S u0 {1,S} {5,S} +3 C u0 {1,S} +4 *3 H u1 +5 R!H u0 {2,S} """, kinetics = None, ) entry( index = 75, - label = "S-Cs(HHH)Cs(CdCsH)", + label = "Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_5R!H->C", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cd u0 {2,S} -8 Cs u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 76, - label = "S-Cs(HHH)Cs(CdCsCs)", + label = "Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_N-5R!H->C", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cd u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 C u0 r0 {1,S} +4 *3 H u1 r0 +5 S u0 r0 {2,S} """, kinetics = None, ) entry( index = 77, - label = "S-Cs(HHH)Cs(CtHH)", + label = "Root_N-4R->H", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Ct u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 R ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u[1,2] """, kinetics = None, ) entry( index = 78, - label = "S-Cs(HHH)Cs(CtCsH)", + label = "Root_N-4R->H_2R->H", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Ct u0 {2,S} -8 Cs u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 """, kinetics = None, ) entry( index = 79, - label = "S-Cs(HHH)Cs(CtCsCs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Ct u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 80, - label = "S-Cs(NonDe)Cs(TwoDe)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {2,S} -8 [Cd,Ct,Cb,CO,CS] u0 {2,S} -9 [H,Cs] u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} +5 C u0 {4,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 81, - label = "S-Cs(NonDe)Cs(ThreeDe)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {2,S} -8 [Cd,Ct,Cb,CO,CS] u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} {7,[S,D,T,B]} +5 C u0 {4,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 82, - label = "S-Cs(De)Cs(NonDe)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {2,S} -8 R u0 {2,S} -9 R u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 {4,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 83, - label = "S-Cs(OneDe)Cs(NonDe)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {2,S} -8 [H,Cs] u0 {2,S} -9 [H,Cs] u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 {4,S} {6,D} +6 C u0 {5,D} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 84, - label = "S-Cs(CdHH)Cs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_3R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cd u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 85, - label = "S-Cs(CdCsH)Cs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_N-3R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cd u0 {2,S} -8 Cs u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 86, - label = "S-Cs(CdCsCs)Cs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cd u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 {4,S} {6,T} +6 C u0 {5,T} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 87, - label = "S-Cs(CtHH)Cs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_3R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Ct u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 88, - label = "S-Cs(CtCsH)Cs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_N-3R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Ct u0 {2,S} -8 Cs u0 {2,S} -9 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 89, - label = "S-Cs(CtCsCs)Cs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Ct u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} +4 *3 C u1 {5,S} {7,S} +5 C u0 {4,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} +7 C u0 {4,S} """, kinetics = None, ) entry( index = 90, - label = "S-Cs(TwoDe)Cs(NonDe)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_Sp-6R!H=5R!H", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {2,S} -8 [Cd,Ct,Cb,CO,CS] u0 {2,S} -9 [H,Cs] u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {7,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 91, - label = "S-Cs(ThreeDe)Cs(NonDe)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_N-Sp-6R!H=5R!H", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 [H,Cs] u0 {1,S} -5 [H,Cs] u0 {1,S} -6 [H,Cs] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {2,S} -8 [Cd,Ct,Cb,CO,CS] u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {7,S} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 92, - label = "S-CsCd", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cs u0 {1,S} -4 C u0 {2,D} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,S} {7,S} +5 C u0 {4,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} +7 C u0 {4,S} """, kinetics = None, ) entry( index = 93, - label = "S-Cs(HHH)Cds(H)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_Sp-6R!H=5R!H", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cd u0 {3,S} {7,D} {8,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 C u0 {2,D} -8 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 {5,S} {7,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 94, - label = "S-Cs(CsHH)Cds(H)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_N-Sp-6R!H=5R!H", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cd u0 {3,S} {7,D} {8,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 C u0 {2,D} -8 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 {5,S} {7,S} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 95, - label = "S-Cs(CsCsH)Cds(H)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H", group = """ 1 *1 S2s u0 p2 c0 {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 H u0 {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} +5 C u0 {4,S} {6,D} +6 C u0 {5,D} """, kinetics = None, ) entry( index = 96, - label = "S-Cs(CsCsCs)Cds(H)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_3R->C", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 97, - label = "S-Cs(HHH)Cds(Cs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_N-3R->C", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 *2 Cd u0 {3,S} {7,D} {8,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 C u0 {2,D} -8 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 98, - label = "S-Cs(CsHH)Cds(Cs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H", group = """ 1 *1 S2s u0 p2 c0 {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 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} +5 C u0 {4,S} {6,T} +6 C u0 {5,T} """, kinetics = None, ) entry( index = 99, - label = "S-Cs(CsCsH)Cds(Cs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_3R->C", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} """, kinetics = None, ) entry( index = 100, - label = "S-Cs(CsCsCs)Cds(Cs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3R->C", group = """ -1 *1 S2s u0 p2 c0 {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 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} """, kinetics = None, ) entry( index = 101, - label = "S-CdCs", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 Cs u0 {1,S} -4 C u0 {2,D} +2 *2 H u0 {1,S} +3 R u0 {1,S} +4 *3 S u1 {5,S} +5 S u0 {4,S} """, kinetics = None, ) entry( index = 102, - label = "S-Cds(H)Cs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cd u0 {3,S} {7,D} {8,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 C u0 {2,D} -8 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 S u1 r0 {5,S} +5 S u0 r0 {4,S} """, kinetics = None, ) entry( index = 103, - label = "S-Cds(H)Cs(CsHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cd u0 {3,S} {7,D} {8,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 C u0 {2,D} -8 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 S u1 r0 {5,S} +5 S u0 r0 {4,S} """, kinetics = None, ) entry( index = 104, - label = "S-Cds(H)Cs(CsCsH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 {5,[S,D,T,B]} +5 [C,O] u0 {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 105, - label = "S-Cds(H)Cs(CsCsCs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,D} +5 [C,O] u0 {4,D} """, kinetics = None, ) entry( index = 106, - label = "S-Cds(Cs)Cs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C", group = """ -1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cd u0 {3,S} {7,D} {8,S} -3 *1 S2s u0 p2 c0 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 C u0 {2,D} -8 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} +4 *3 C u1 {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( index = 107, - label = "S-Cds(Cs)Cs(CsHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C_Ext-4BrCClFINOPSSi-R", group = """ -1 *1 S2s u0 p2 c0 {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 H u0 {3,S} -8 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,D} {6,S} +5 C u0 r0 {4,D} +6 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 108, - label = "S-Cds(Cs)Cs(CsCsH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,D} +5 [C,O] u0 {4,D} """, kinetics = None, ) entry( index = 109, - label = "S-Cds(Cs)Cs(CsCsCs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C", group = """ 1 *1 S2s u0 p2 c0 {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 *2 H u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( index = 110, - label = "S-CsCt", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C_Ext-4BrCClFINOPSSi-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,D} {6,S} +5 C u0 r0 {4,D} +6 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 111, - label = "S-Cs(HHH)Ct", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_N-5CO->C", group = """ -1 *1 S2s u0 p2 c0 {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} -6 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,D} +5 O u0 r0 {4,D} """, kinetics = None, ) entry( index = 112, - label = "S-Cs(CsHH)Ct", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 {5,S} +5 [C,O] u0 {4,S} """, kinetics = None, ) entry( index = 113, - label = "S-Cs(CsCsH)Ct", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} {6,[S,D,T,B]} +5 [C,O] u0 {4,S} +6 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 114, - label = "S-Cs(CsCsCs)Ct", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_5CO->O", group = """ -1 *1 S2s u0 p2 c0 {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 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 R u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {6,S} +5 O u0 r0 {4,S} +6 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 115, - label = "S-CtCs", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} {6,[S,D,T,B]} +5 C u0 {4,S} +6 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 116, - label = "S-CtCs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C", group = """ 1 *1 S2s u0 p2 c0 {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 H u0 {1,S} +3 C u0 {1,S} +4 *3 C u1 {5,S} {6,[S,D,T,B]} +5 C u0 {4,S} +6 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 117, - label = "S-CtCs(CsHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C_Ext-4BrCClFINOPSSi-R", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 r0 {4,S} +6 R!H ux {4,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 118, - label = "S-CtCs(CsCsH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C", group = """ 1 *1 S2s u0 p2 c0 {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 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,S} {6,[S,D,T,B]} +5 C u0 {4,S} +6 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 119, - label = "S-CtCs(CsCsCs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C_Ext-4BrCClFINOPSSi-R", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 r0 {4,S} +6 R!H ux {4,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 120, - label = "S-CsCb", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 S u1 {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 121, - label = "S-Cs(HHH)Cb", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S", group = """ 1 *1 S2s u0 p2 c0 {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} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 *3 S u1 {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 122, - label = "S-Cs(CsHH)Cb", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S_Ext-3S-R", group = """ -1 *1 S2s u0 p2 c0 {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} -6 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 S u0 r0 {1,S} {6,S} +4 *3 S u1 r0 {5,S} +5 C u0 r0 {4,S} +6 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 123, - label = "S-Cs(CsCsH)Cb", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 [C,H] u0 {1,S} +4 *3 S u1 {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 124, - label = "S-Cs(CsCsCs)Cb", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_3CH->C", group = """ -1 *1 S2s u0 p2 c0 {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 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 S u1 r0 {5,S} +5 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 125, - label = "S-CbCs", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_N-3CH->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 S u1 r0 {5,S} +5 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 126, - label = "S-CbCs(HHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S", group = """ 1 *1 S2s u0 p2 c0 {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} -6 H u0 {3,S} +2 *2 H ux {1,S} +3 R u0 {1,S} +4 *3 C u1 {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 127, - label = "S-CbCs(CsHH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_Ext-3R-R", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 R u0 r0 {1,S} {6,[S,D,T,B]} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} +6 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 128, - label = "S-CbCs(CsCsH)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_3R->C", group = """ -1 *1 S2s u0 p2 c0 {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} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 129, - label = "S-CbCs(CsCsCs)", + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_N-3R->C", group = """ -1 *1 S2s u0 p2 c0 {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 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 130, - label = "S-CsCO", + label = "Root_N-4R->H_2R->H_3R->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 """, kinetics = None, ) entry( index = 131, - label = "S-COCs", + label = "Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cs u0 {1,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 *3 S u1 """, kinetics = None, ) entry( index = 132, - label = "S-CsC=S", + label = "Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S_Ext-3S-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 S u0 r0 {1,S} {5,S} +4 *3 S u1 r0 +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 133, - label = "S-C=SCs", + label = "Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cs u0 {1,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 *3 C u1 """, kinetics = None, ) entry( index = 134, - label = "S-CdCd", + label = "Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R", group = """ 1 *1 S2s u0 p2 c0 {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 H u0 {1,S} +3 S u0 {1,S} {5,S} +4 *3 C u1 +5 R!H u0 {3,S} """, kinetics = None, ) entry( index = 135, - label = "S-CdCt", + label = "Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 S u0 r0 {1,S} {5,S} +4 *3 C u1 r0 +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 136, - label = "S-CtCd", + label = "Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_N-5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Ct u0 {1,S} -4 C u0 {2,D} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 S u0 r0 {1,S} {5,S} +4 *3 C u1 r0 +5 S u0 r0 {3,S} """, kinetics = None, ) entry( index = 137, - label = "S-CdCb", + label = "Root_N-4R->H_2R->H_N-3R->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 [C,H] u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 """, kinetics = None, ) entry( index = 138, - label = "S-CbCd", + label = "Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cb u0 {1,S} -4 C u0 {2,D} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 [C,H] u0 {1,S} +4 *3 S u1 """, kinetics = None, ) entry( index = 139, - label = "S-CdCO", + label = "Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_3CH->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 S u1 r0 """, kinetics = None, ) entry( index = 140, - label = "S-COCd", + label = "Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_N-3CH->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 CO u0 {1,S} -4 C u0 {2,D} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 S u1 r0 """, kinetics = None, ) entry( index = 141, - label = "S-CdC=S", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H ux {1,S} +3 [C,H] u0 {1,S} +4 *3 C u1 """, kinetics = None, ) entry( index = 142, - label = "S-C=SCd", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 CS u0 {1,S} -4 C u0 {2,D} +2 *2 H u0 {1,S} +3 C u0 {1,S} {5,[S,D,T,B]} +4 *3 C u1 +5 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 143, - label = "S-CtCt", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Ct u0 {1,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +4 *3 C u1 +5 R!H ux {3,[S,D,T,B]} +6 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 144, - label = "S-CtCb", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Ct u0 {1,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} {5,S} {6,[S,D,T,B]} +4 *3 C u1 +5 C u0 {3,S} {7,[S,D,T,B]} +6 R!H ux {3,[S,D,T,B]} +7 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 145, - label = "S-CbCt", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Ct u0 {1,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} {5,S} {6,[S,D,T,B]} {8,[S,D,T,B]} +4 *3 C u1 +5 C u0 {3,S} {7,[S,D,T,B]} +6 R!H ux {3,[S,D,T,B]} +7 C u0 {5,[S,D,T,B]} +8 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 146, - label = "S-CtCO", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_Sp-7R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,[S,D,T,B]} {8,[S,D,T,B]} +4 *3 C u1 r0 +5 C u0 r0 {3,S} {7,D} +6 R!H ux {3,[S,D,T,B]} +7 C u0 r0 {5,D} +8 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 147, - label = "S-COCt", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_N-Sp-7R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,[S,D,T,B]} {8,[S,D,T,B]} +4 *3 C u1 r0 +5 C u0 r0 {3,S} {7,T} +6 R!H ux {3,[S,D,T,B]} +7 C u0 r0 {5,T} +8 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 148, - label = "S-CtC=S", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Sp-7R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Ct u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,S} +4 *3 C u1 r0 +5 C u0 r0 {3,S} {7,D} +6 C u0 r0 {3,S} +7 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 149, - label = "S-C=SCt", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_N-Sp-7R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,S} +4 *3 C u1 r0 +5 C u0 r0 {3,S} {7,T} +6 C u0 r0 {3,S} +7 C u0 r0 {5,T} """, kinetics = None, ) entry( index = 150, - label = "S-CbCb", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-3CH-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,[S,D,T,B]} {6,[S,D,T,B]} {7,[S,D,T,B]} +4 *3 C u1 r0 +5 R!H ux {3,[S,D,T,B]} +6 R!H ux {3,[S,D,T,B]} +7 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 151, - label = "S-CbCO", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Sp-5R!H=3CCHH", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cb u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,D} {6,S} +4 *3 C u1 r0 +5 C u0 r0 {3,D} +6 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 152, - label = "S-COCb", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_N-Sp-5R!H=3CCHH", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cb u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} {6,S} +4 *3 C u1 r0 +5 C u0 r0 {3,S} +6 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 153, - label = "S-CbC=S", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cb u0 {1,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} {5,S} +4 *3 C u1 +5 C u0 {3,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 154, - label = "S-C=SCb", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_Sp-6R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cb u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 C u1 r0 +5 C u0 r0 {3,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 155, - label = "S-COCO", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_N-Sp-6R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 CO u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 C u1 r0 +5 C u0 r0 {3,S} {6,[S,T,B]} +6 C u0 r0 {5,[S,T,B]} """, kinetics = None, ) entry( index = 156, - label = "S-COC=S", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Sp-5R!H-3CH", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 CO u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 C u1 r0 +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 157, - label = "S-C=SCO", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_N-Sp-5R!H-3CH", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 CO u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,D} +4 *3 C u1 r0 +5 C u0 r0 {3,D} """, kinetics = None, ) entry( index = 158, - label = "S-C=SC=S", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_3CH->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 CS u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 """, kinetics = None, ) entry( index = 159, - label = "S-CS", + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_N-3CH->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S u0 {1,S} -3 C u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 H ux {1,S} +3 H u0 {1,S} +4 *3 C u1 r0 """, kinetics = None, ) entry( index = 160, - label = "S-CsSs", + label = "Root_N-4R->H_N-2R->H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 Cs u0 {1,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 [S,C] ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u[1,2] """, kinetics = None, ) entry( index = 161, - label = "S-Cs(HHH)S2s(H)", + label = "Root_N-4R->H_N-2R->H_2CS->S", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 S2s u0 p2 c0 {1,S} {3,S} -3 *2 S2s u0 p2 c0 {2,S} {7,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S ux {1,S} +3 R u0 {1,S} +4 *3 C u[1,2] """, kinetics = None, ) entry( index = 162, - label = "S-Cs(CsHH)S2s(H)", + label = "Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 S2s u0 p2 c0 {1,S} {3,S} -3 *2 S2s u0 p2 c0 {2,S} {7,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S ux {1,S} +3 H u0 {1,S} +4 *3 C u[1,2] {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 163, - label = "S-Cs(CsCsH)S2s(H)", + label = "Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 164, - label = "S-Cs(CsCsCs)S2s(H)", + label = "Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-2S-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S ux {1,S} {6,[S,D,T,B]} +3 H u0 {1,S} +4 *3 C u[1,2] {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} +6 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 165, - label = "S-Cs(HHH)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_2CS->S_3R->S", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 S2s u0 p2 c0 {1,S} {3,S} -3 *2 S2s u0 p2 c0 {2,S} {7,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 S u0 {1,S} +4 *3 C u1 """, kinetics = None, ) entry( index = 166, - label = "S-Cs(CsHH)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +2 *2 S u0 {1,S} +3 S u0 {1,S} {5,S} +4 *3 C u1 +5 C u0 {3,S} """, kinetics = None, ) entry( index = 167, - label = "S-Cs(CsCsH)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R_Ext-2S-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {6,S} +3 S u0 r0 {1,S} {5,S} +4 *3 C u1 r0 +5 C u0 r0 {3,S} +6 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 168, - label = "S-Cs(CsCsCs)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-2S-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 S u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 169, - label = "S-Cs(HHH)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 S2s u0 p2 c0 {1,S} {3,S} -3 *2 S2s u0 p2 c0 {2,S} {7,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 S2s u0 p2 c0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 [C,H] u0 {1,S} +4 *3 C u1 """, kinetics = None, ) entry( index = 170, - label = "S-Cs(CsHH)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 S2s u0 p2 c0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +2 *2 S u0 {1,S} +3 C u0 {1,S} +4 *3 C u1 """, kinetics = None, ) entry( index = 171, - label = "S-Cs(CsCsH)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 S2s u0 p2 c0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +2 *2 S u0 {1,S} {5,S} +3 C u0 {1,S} +4 *3 C u1 +5 R!H u0 {2,S} """, kinetics = None, ) entry( index = 172, - label = "S-Cs(CsCsCs)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 S2s u0 p2 c0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 173, - label = "S-CdSs", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_N-5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 S2s u0 p2 c0 {1,S} -4 C u0 {2,D} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 C u0 r0 {1,S} +4 *3 C u1 r0 +5 S u0 r0 {2,S} """, kinetics = None, ) entry( index = 174, - label = "S-Cds(H)S2s(H)", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 H u0 {2,S} +2 *2 S u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 """, kinetics = None, ) entry( index = 175, - label = "S-Cds(H)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Cs u0 {2,S} +2 *2 S u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 C u1 +5 R!H u0 {2,S} """, kinetics = None, ) entry( index = 176, - label = "S-Cds(H)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 S2s u0 p2 c0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 177, - label = "S-Cds(Cs)S2s(H)", + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_N-5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 S u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 S u0 r0 {2,S} """, kinetics = None, ) entry( index = 178, - label = "S-Cds(Cs)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u[1,2] """, kinetics = None, ) entry( index = 179, - label = "S-Cds(Cs)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 S2s u0 p2 c0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 180, - label = "S-CtSs", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 Ct u0 {1,S} +2 *2 C u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,S} +5 C u0 {4,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 181, - label = "S-CbSs", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 Cb u0 {1,S} +2 *2 C u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,S} {7,[S,D,T,B]} +5 C u0 {4,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 182, - label = "S-COSs", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 CO u0 {1,S} +2 *2 C u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 {4,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 183, - label = "S-C=SSs", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 CS u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 184, - label = "S-SC", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S u0 {1,S} -3 *2 C u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 185, - label = "S-SsCs", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} -3 *2 Cs u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {7,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 186, - label = "S-S2s(H)Cs(HHH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H", group = """ -1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 S2s u0 p2 c0 {1,S} {3,S} -3 S2s u0 p2 c0 {2,S} {7,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {7,S} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 187, - label = "S-S2s(H)Cs(CsHH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H", group = """ -1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 S2s u0 p2 c0 {1,S} {3,S} -3 S2s u0 p2 c0 {2,S} {7,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 188, - label = "S-S2s(H)Cs(CsCsH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,T} +6 C u0 r0 {5,T} """, kinetics = None, ) entry( index = 189, - label = "S-S2s(H)Cs(CsCsCs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +2 *2 C ux {1,S} +3 R u0 {1,S} +4 *3 S u1 {5,S} +5 S u0 {4,S} """, kinetics = None, ) entry( index = 190, - label = "S-S2s(Cs)Cs(HHH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C", group = """ -1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 S2s u0 p2 c0 {1,S} {3,S} -3 S2s u0 p2 c0 {2,S} {7,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C ux {1,S} +3 C u0 {1,S} +4 *3 S u1 r0 {5,S} +5 S u0 r0 {4,S} """, kinetics = None, ) entry( index = 191, - label = "S-S2s(Cs)Cs(CsHH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 S u1 r0 {5,S} +5 S u0 r0 {4,S} """, kinetics = None, ) entry( index = 192, - label = "S-S2s(Cs)Cs(CsCsH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 {5,[S,D,T,B]} +5 [C,O] u0 {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 193, - label = "S-S2s(Cs)Cs(CsCsCs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +2 *2 C u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,[S,D,T,B]} +5 O u0 {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 194, - label = "S-S2s(S2s)Cs(HHH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O_Ext-4BrCClFINOPSSi-R", group = """ -1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 S2s u0 p2 c0 {1,S} {3,S} -3 S2s u0 p2 c0 {2,S} {7,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 S2s u0 p2 c0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {6,S} +5 O u0 r0 {4,S} +6 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 195, - label = "S-S2s(S2s)Cs(CsHH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 S2s u0 p2 c0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 {5,[S,D,T,B]} +5 C u0 {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 196, - label = "S-S2s(S2s)Cs(CsCsH)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 S2s u0 p2 c0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +2 *2 C u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,[S,D,T,B]} {6,[S,D,T,B]} +5 C u0 {4,[S,D,T,B]} +6 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 197, - label = "S-S2s(S2s)Cs(CsCsCs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 S2s u0 p2 c0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,D} {6,S} +5 C u0 r0 {4,D} +6 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 198, - label = "S-SsCd", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 C u0 {1,S} +3 H u0 {1,S} +4 *3 C u1 {5,S} {6,[S,D,T,B]} +5 C u0 {4,S} +6 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 199, - label = "S-S2s(H)Cds(H)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi_Ext-4BrCClFINOPSSi-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 r0 {4,S} +6 R!H ux {4,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 200, - label = "S-S2s(Cs)Cds(H)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 R u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 201, - label = "S-S2s(S2s)Cds(H)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 S2s u0 p2 c0 {2,S} +2 *2 C ux {1,S} +3 R u0 {1,S} +4 *3 S u1 {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 202, - label = "S-S2s(H)Cds(Cs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_Ext-3R-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 S u0 r0 {1,S} {6,S} +4 *3 S u1 r0 {5,S} +5 C u0 r0 {4,S} +6 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 203, - label = "S-S2s(Cs)Cds(Cs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Cs u0 {2,S} +2 *2 C u0 {1,S} +3 H u0 {1,S} +4 *3 S u1 {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 204, - label = "S-S2s(S2s)Cds(Cs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H_Ext-2C-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 S2s u0 p2 c0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {6,[S,D,T,B]} +3 H u0 r0 {1,S} +4 *3 S u1 r0 {5,S} +5 C u0 r0 {4,S} +6 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 205, - label = "S-SsCt", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} -3 *2 Ct u0 {1,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 [S,C] u0 {1,S} +4 *3 S u1 {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 206, - label = "S-SsCb", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_3CS->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} -3 *2 Cb u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 S u0 r0 {1,S} +4 *3 S u1 r0 {5,S} +5 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 207, - label = "S-SsCO", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_N-3CS->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} -3 *2 CO u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C ux {1,S} +3 C u0 {1,S} +4 *3 S u1 r0 {5,S} +5 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 208, - label = "S-SsC=S", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_N-4BrCClFINOPSSi->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} -3 *2 CS u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,S} +5 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 209, - label = "S-SsH", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_N-Sp-5C-4BrCClFINOPSSi", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 S2s u0 p2 c0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 {5,D} +5 C u0 r0 {4,D} """, kinetics = None, ) entry( index = 210, - label = "S-S2s(H)H", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 H u0 {1,S} -4 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 H u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u[1,2] """, kinetics = None, ) entry( index = 211, - label = "S-S2s(Cs)H", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 H u0 {1,S} -4 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} {5,[S,D,T,B]} +3 H u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u[1,2] +5 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 212, - label = "S-S2s(S2s)H", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 H u0 {1,S} -4 S2s u0 p2 c0 {2,S} +2 *2 C u0 {1,S} {5,D} +3 H u0 {1,S} +4 *3 C u1 +5 R!H ux {2,D} """, kinetics = None, ) entry( index = 213, - label = "S-HSs", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 S2s u0 p2 c0 {1,S} +2 *2 C u0 {1,S} {5,D} +3 H u0 {1,S} +4 *3 C u1 +5 C u0 {2,D} """, kinetics = None, ) entry( index = 214, - label = "S-HSs(H)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C_Ext-2C-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,D} {6,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,D} +6 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 215, - label = "S-HSs(Cs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 H u0 {1,S} -4 Cs u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,D} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 O ux {2,D} """, kinetics = None, ) entry( index = 216, - label = "S-HSs(S2s)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 H u0 {1,S} -4 S2s u0 p2 c0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} {5,[S,T,B]} +3 H u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u[1,2] +5 R!H u0 {2,[S,T,B]} """, kinetics = None, ) entry( index = 217, - label = "S-SsSs", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 S2s u0 p2 c0 {1,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} {5,S} +3 H u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u[1,2] +5 O u0 {2,S} """, kinetics = None, ) entry( index = 218, - label = "S-S2s(H)S2s(H)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_4BrCClFINOPSSi->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {5,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 H u0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} {5,S} +3 H u0 {1,S} +4 *3 S u[1,2] +5 O u0 r0 {2,S} """, kinetics = None, ) entry( index = 219, - label = "S-S2s(Cs)S2s(H)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_N-4BrCClFINOPSSi->S", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {5,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 Cs u0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 O u0 r0 {2,S} """, kinetics = None, ) entry( index = 220, - label = "S-S2s(H)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {5,S} -3 *2 S2s u0 p2 c0 {1,S} {4,S} -4 Cs u0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 +5 C u0 {2,S} """, kinetics = None, ) entry( index = 221, - label = "S-S2s(S2s)S2s(H)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {5,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 S2s u0 p2 c0 {3,S} -5 H u0 {2,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 +5 C u0 {2,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 222, - label = "S-S2s(H)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {5,S} -3 *2 S2s u0 p2 c0 {1,S} {4,S} -4 S2s u0 p2 c0 {3,S} -5 H u0 {2,S} +2 *2 C u0 {1,S} {5,S} {7,[S,D,T,B]} +3 H u0 {1,S} +4 *3 C u1 +5 C u0 {2,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 223, - label = "S-S2s(Cs)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R", group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {5,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 Cs u0 {3,S} -5 Cs u0 {2,S} +2 *2 C u0 {1,S} {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +3 H u0 {1,S} +4 *3 C u1 +5 C u0 {2,S} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} +7 R!H ux {2,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 224, - label = "S-S2s(Cs)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_Sp-6R!H=5C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {5,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 Cs u0 {3,S} -5 S2s u0 p2 c0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} +7 R!H ux {2,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 225, - label = "S-S2s(S2s)S2s(Cs)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_N-Sp-6R!H=5C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {5,S} -3 *2 S2s u0 p2 c0 {1,S} {4,S} -4 Cs u0 {3,S} -5 S2s u0 p2 c0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,[S,D,T,B]} {8,[S,D,T,B]} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} {6,T} +6 C u0 r0 {5,T} +7 R!H ux {2,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 226, - label = "S-S2s(S2s)S2s(S2s)", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Sp-6R!H=5C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {5,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 S2s u0 p2 c0 {3,S} -5 S2s u0 p2 c0 {2,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} +7 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 227, - label = "S-RRrad", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_N-Sp-6R!H=5C", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 R!H u1 {1,S} -3 R u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {7,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} {6,T} +6 C u0 r0 {5,T} +7 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 228, - label = "Y_2centeradjbirad", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C", group = """ -1 *3 [Ct,O2s,S2s] u1 {2,[S,T]} -2 [Ct,O2s,S2s] u1 {1,[S,T]} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 [S,C,N,P,Si,F,I,Br,Cl,O] u1 +5 C u0 {2,S} {6,D} +6 C u0 {5,D} """, kinetics = None, ) entry( index = 229, - label = "S2b", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_4BrCClFINOPSSi->S", group = """ -1 *3 S2s u1 {2,S} -2 S2s u1 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 S u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 230, - label = "O2b", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-4BrCClFINOPSSi->S", group = """ -1 *3 O2s u1 {2,S} -2 O2s u1 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 231, - label = "C2b", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C", group = """ -1 *3 Ct u1 {2,T} -2 Ct u1 {1,T} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} {6,T} +6 C u0 r0 {5,T} """, kinetics = None, ) entry( index = 232, - label = "Y_1centerbirad", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R", group = """ -1 *3 [Cs,Cd,O,S] u2 +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} {6,[S,D,T,B]} +3 H u0 {1,S} +4 *3 C u1 +5 C u0 {2,S} +6 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 233, - label = "O_atom_triplet", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R_Ext-2C-R", group = """ -1 *3 O u2 +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +3 H u0 r0 {1,S} +4 *3 C u1 r0 +5 C u0 r0 {2,S} +6 R!H ux {2,[S,D,T,B]} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 234, - label = "CH2_triplet", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_4BrCClFINOPSSi->S", group = """ -1 *3 Cs u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 S u1 r0 """, kinetics = None, ) entry( index = 235, - label = "HJ", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_N-4BrCClFINOPSSi->S", group = """ -1 *3 H u1 +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 C u1 r0 """, kinetics = None, ) entry( index = 236, - label = "CJ", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H", group = """ -1 *3 C u1 +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 C ux {1,S} +3 [S,C] u0 {1,S} +4 *3 S u1 """, kinetics = None, ) entry( index = 237, - label = "CsJ", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_Ext-3CS-R", 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 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 S u0 r0 {1,S} {5,S} +4 *3 S u1 r0 +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 238, - label = "CsJ-HHH", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_3CS->S", 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 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 S u0 r0 {1,S} +4 *3 S u1 r0 """, kinetics = None, ) entry( index = 239, - 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 = 240, - label = "CsJ-CsCsH", - group = -""" -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 = 241, - label = "CsJ-CsCsCs", - group = -""" -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 = 242, - label = "CsJ-OsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 243, - label = "CsJ-OsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 244, - label = "CsJ-OsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 245, - label = "CsJ-OsOsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 246, - label = "CsJ-OsOsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 247, - label = "CsJ-OsOsOs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 248, - label = "CsJ-SsHH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 S2s u0 p2 c0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 249, - label = "CsJ-SsCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 S2s u0 p2 c0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 250, - label = "CsJ-SsCsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 S2s u0 p2 c0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 251, - label = "CsJ-SsSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 S2s u0 p2 c0 {1,S} -3 S2s u0 p2 c0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 252, - label = "CsJ-SsSsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 S2s u0 p2 c0 {1,S} -3 S2s u0 p2 c0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 253, - label = "CsJ-SsSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 S2s u0 p2 c0 {1,S} -3 S2s u0 p2 c0 {1,S} -4 S2s u0 p2 c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 254, - label = "CsJ-OneDe", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 255, - label = "CsJ-OneDeHH", - group = -""" -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 = 256, - label = "CsJ-CdHH", - 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 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 257, - label = "CsJ-CtHH", - 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} -""", - kinetics = None, -) - -entry( - index = 258, - label = "CsJ-CbHH", - 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} -""", - kinetics = None, -) - -entry( - index = 259, - label = "CsJ-COHH", - 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} -""", - kinetics = None, -) - -entry( - index = 260, - label = "CsJ-C=SHH", - 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 = 261, - label = "CsJ-OneDeCsH", - group = -""" -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 = 262, - label = "CsJ-CdCsH", - 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 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 263, - label = "CsJ-CtCsH", - group = -""" -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 = 264, - label = "CsJ-CbCsH", + label = "Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_N-3CS->S", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 265, - label = "CsJ-COCsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 266, - label = "CsJ-C=SCsH", - group = -""" -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 = 267, - label = "CsJ-OneDeOsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 268, - label = "CsJ-OneDeSsH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 p2 c0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 269, - label = "CsJ-OneDeCsCs", - group = -""" -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 = 270, - label = "CsJ-CdCsCs", - 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} -""", - kinetics = None, -) - -entry( - index = 271, - label = "CsJ-CtCsCs", - 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} -""", - kinetics = None, -) - -entry( - index = 272, - label = "CsJ-CbCsCs", - 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} -""", - kinetics = None, -) - -entry( - index = 273, - label = "CsJ-COCsCs", - 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} -""", - kinetics = None, -) - -entry( - index = 274, - label = "CsJ-C=SCsCs", - group = -""" -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 = 275, - label = "CsJ-OneDeOsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 276, - label = "CsJ-OneDeSsCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 p2 c0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 277, - label = "CsJ-OneDeOsOs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 278, - label = "CsJ-OneDeOsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 S2s u0 p2 c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 279, - label = "CsJ-OneDeSsSs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 p2 c0 {1,S} -4 S2s u0 p2 c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 280, - label = "CsJ-TwoDe", - group = -""" -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,O2s,S2s] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 281, - label = "CsJ-TwoDeH", - group = -""" -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 = 282, - label = "CsJ-CdCdH", - 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} -""", - kinetics = None, -) - -entry( - index = 283, - label = "CsJ-CdCtH", - 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} -""", - kinetics = None, -) - -entry( - index = 284, - label = "CsJ-CdCbH", - 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} -""", - kinetics = None, -) - -entry( - index = 285, - label = "CsJ-CdCOH", - 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} -""", - kinetics = None, -) - -entry( - index = 286, - label = "CsJ-CdC=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 H u0 {1,S} -5 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 287, - label = "CsJ-CtCtH", - 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} -""", - kinetics = None, -) - -entry( - index = 288, - label = "CsJ-CtCbH", - 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} -""", - kinetics = None, -) - -entry( - index = 289, - label = "CsJ-CtCOH", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} 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-""", - kinetics = None, -) - -entry( - index = 296, - label = "CsJ-C=SC=SH", - group = -""" -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 = 297, - label = "CsJ-TwoDeCs", - group = -""" -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 = 298, - label = "CsJ-CdCdCs", - 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} -""", - kinetics = None, -) - -entry( - index = 299, - label = "CsJ-CdCtCs", - 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} -""", - kinetics = None, -) - -entry( - index = 300, - label = "CsJ-CdCbCs", - 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} -""", - kinetics = None, -) - -entry( - index = 301, - label = "CsJ-CdCOCs", - 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} -""", - kinetics = None, -) - -entry( - index = 302, - label = "CsJ-CdC=SCs", - 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} -""", - kinetics = None, -) - -entry( - index = 303, - label = "CsJ-CtCtCs", - group = -""" -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 = 304, - label = "CsJ-CtCbCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 305, - label = "CsJ-CtCOCs", - group = -""" -1 *3 C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 306, - label = "CsJ-CtC=SCs", - 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} -""", - kinetics = None, -) - -entry( - index = 307, - 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 = 308, - 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 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 309, - label = "CsJ-CbC=SCs", - 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} -""", - kinetics = None, -) - -entry( - index = 310, - label = "CsJ-COCOCs", - 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} -""", - kinetics = None, -) - -entry( - index = 311, - label = "CsJ-COC=SCs", - 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} -""", - kinetics = None, -) - -entry( - index = 312, - label = "CsJ-C=SC=SCs", - group = -""" -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 = 313, - label = "CsJ-TwoDeOs", - group = -""" -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 O2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 314, - label = "CsJ-TwoDeSs", - group = -""" -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 S2s u0 p2 c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 315, - label = "CsJ-ThreeDe", - group = -""" -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 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 316, - label = "CdsJ", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 317, - label = "CdsJ-H", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 318, - label = "CdsJ-Cs", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 319, - label = "CdsJ-Cd", - 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} -""", - kinetics = None, -) - -entry( - index = 320, - label = "CdsJ-Ct", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 321, - label = "CdsJ-Cb", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 322, - label = "CdsJ-CO", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 CO u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 323, - label = "CdsJ-C=S", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 CS u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 324, - label = "CdsJ-O2s", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 O2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 325, - label = "CdsJ-S2s", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 S2s u0 p2 c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 326, - label = "CtJ", - group = -""" -1 *3 Ct u1 {2,T} -2 C u0 {1,T} -""", - kinetics = None, -) - -entry( - index = 327, - label = "CbJ", - group = -""" -1 *3 Cb u1 -""", - kinetics = None, -) - -entry( - index = 328, - label = "C=SJ", - group = -""" -1 *3 CS u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 329, - label = "C=SJ-H", - group = -""" -1 *3 CS u1 {2,S} -2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 330, - label = "C=SJ-Cs", - group = -""" -1 *3 CS u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 331, - label = "C=SJ-Cd", - group = -""" -1 *3 CS u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 332, - label = "C=SJ-Ct", - group = -""" -1 *3 CS u1 {2,S} -2 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 333, - label = "C=SJ-Cb", - group = -""" -1 *3 CS u1 {2,S} -2 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 334, - label = "C=SJ-CO", - group = -""" -1 *3 CS u1 {2,S} -2 CO u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 335, - label = "C=SJ-C=S", - group = -""" -1 *3 CS u1 {2,S} -2 CS u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 336, - label = "C=SJ-O2s", - group = -""" -1 *3 CS u1 {2,S} -2 O2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 337, - label = "C=SJ-S2s", - group = -""" -1 *3 CS u1 {2,S} -2 S2s u0 p2 c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 338, - label = "CO_rad", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 339, - label = "CO_pri_rad", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 340, - label = "CO_sec_rad", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 341, - label = "CO_rad/NonDe", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O,S2s] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 342, - label = "CO_rad/OneDe", - group = -""" -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 343, - label = "O_rad", - group = -""" -1 *3 O u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 344, - label = "O_pri_rad", - group = -""" -1 *3 O u1 {2,S} -2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 345, - label = "O_sec_rad", - group = -""" -1 *3 O u1 {2,S} -2 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 346, - label = "O_rad/NonDeC", - group = -""" -1 *3 O u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 347, - label = "O_rad/NonDeO", - group = -""" -1 *3 O u1 {2,S} -2 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 348, - label = "O_rad/OneDe", - group = -""" -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 349, - label = "SJ", - group = -""" -1 *3 S u1 -""", - kinetics = None, -) - -entry( - index = 350, - label = "SsJ", - group = -""" -1 *3 S2s u1 {2,S} -2 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 351, - label = "SsJ-H", - group = -""" -1 *3 S2s u1 {2,S} -2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 352, - label = "SsJ-Cs", - group = -""" -1 *3 S2s u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 353, - label = "SsJ-S2s", - group = -""" -1 *3 S2s u1 {2,S} -2 S2s u0 p2 c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 354, - label = "SsJ-OneDe", - group = -""" -1 *3 S2s u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 355, - label = "SsJ-Cd", - group = -""" -1 *3 S2s u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 356, - label = "SsJ-Ct", - group = -""" -1 *3 S2s u1 {2,S} -2 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 357, - label = "SsJ-Cb", - group = -""" -1 *3 S2s u1 {2,S} -2 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 358, - label = "SsJ-CO", - group = -""" -1 *3 S2s u1 {2,S} -2 CO u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 359, - label = "SsJ-C=S", - group = -""" -1 *3 S2s u1 {2,S} -2 CS u0 {1,S} +1 *1 S2s u0 p2 c0 r0 {2,S} {3,S} +2 *2 C ux {1,S} +3 C u0 {1,S} +4 *3 S u1 r0 """, kinetics = None, ) tree( """ -L1: S-RR_or_RRrad - L2: S-RR - L3: S-HH - L3: S-CH - L4: S-CsH - L5: S-Cs(NonDe)H - L6: S-Cs(HHH)H - L6: S-Cs(CsHH)H - L6: S-Cs(CsCsH)H - L6: S-Cs(CsCsCs)H - L5: S-Cs(OneDe)H - L6: S-Cs(CdHH)H - L6: S-Cs(CdCsH)H - L6: S-Cs(CdCsCs)H - L6: S-Cs(CtHH)H - L6: S-Cs(CtCsH)H - L6: S-Cs(CtCsCs)H - L5: S-Cs(TwoDe)H - L5: S-Cs(ThreeDe)H - L4: S-CdH - L5: S-Cds(H)H - L5: S-Cds(Cs)H - L4: S-CtH - L4: S-CbH - L4: S-COH - L4: S-CSH - L3: S-HC - L4: S-HCs - L5: S-HCs(NonDe) - L6: S-HCs(HHH) - L6: S-HCs(CsHH) - L6: S-HCs(CsCsH) - L6: S-HCs(CsCsCs) - L6: S-HCs(CsOsH) - L6: S-HCs(CsSH) - L5: S-HCs(OneDe) - L6: S-HCs(CdHH) - L6: S-HCs(CdCsH) - L6: S-HCs(CdCsCs) - L6: S-HCs(CtHH) - L6: S-HCs(CtCsH) - L6: S-HCs(CtCsCs) - L5: S-HCs(TwoDe) - L5: S-HCs(ThreeDe) - L4: S-HCd - L5: S-HCds(H) - L5: S-HCds(Cs) - L4: S-HCt - L4: S-HCb - L4: S-HCO - L5: S-HCO(H) - L4: S-HCS - L3: S-CC - L4: S-CsCs - L5: S-Cs(NonDe)Cs(NonDe) - L6: S-Cs(HHH)Cs(HHH) - L6: S-Cs(HHH)Cs(CsHH) - L6: S-Cs(CsHH)Cs(HHH) - L6: S-Cs(HHH)Cs(CsCsH) - L6: S-Cs(CsCsH)Cs(HHH) - L6: S-Cs(HHH)Cs(CsCsCs) - L6: S-Cs(CsCsCs)Cs(HHH) - L6: S-Cs(CsHH)Cs(CsHH) - L6: S-Cs(CsHH)Cs(CsCsH) - L6: S-Cs(CsCsH)Cs(CsHH) - L6: S-Cs(CsHH)Cs(CsCsCs) - L6: S-Cs(CsCsCs)Cs(CsHH) - L6: S-Cs(CsCsH)Cs(CsCsH) - L6: S-Cs(CsCsH)Cs(CsCsCs) - L6: S-Cs(CsCsCs)Cs(CsCsH) - L6: S-Cs(CsCsCs)Cs(CsCsCs) - L5: S-Cs(NonDe)Cs(De) - L6: S-Cs(NonDe)Cs(OneDe) - L7: S-Cs(HHH)Cs(CdHH) - L7: S-Cs(HHH)Cs(CdCsH) - L7: S-Cs(HHH)Cs(CdCsCs) - L7: S-Cs(HHH)Cs(CtHH) - L7: S-Cs(HHH)Cs(CtCsH) - L7: S-Cs(HHH)Cs(CtCsCs) - L6: S-Cs(NonDe)Cs(TwoDe) - L6: S-Cs(NonDe)Cs(ThreeDe) - L5: S-Cs(De)Cs(NonDe) - L6: S-Cs(OneDe)Cs(NonDe) - L7: S-Cs(CdHH)Cs(HHH) - L7: S-Cs(CdCsH)Cs(HHH) - L7: S-Cs(CdCsCs)Cs(HHH) - L7: S-Cs(CtHH)Cs(HHH) - L7: S-Cs(CtCsH)Cs(HHH) - L7: S-Cs(CtCsCs)Cs(HHH) - L6: S-Cs(TwoDe)Cs(NonDe) - L6: S-Cs(ThreeDe)Cs(NonDe) - L4: S-CsCd - L5: S-Cs(HHH)Cds(H) - L5: S-Cs(CsHH)Cds(H) - L5: S-Cs(CsCsH)Cds(H) - L5: S-Cs(CsCsCs)Cds(H) - L5: S-Cs(HHH)Cds(Cs) - L5: S-Cs(CsHH)Cds(Cs) - L5: S-Cs(CsCsH)Cds(Cs) - L5: S-Cs(CsCsCs)Cds(Cs) - L4: S-CdCs - L5: S-Cds(H)Cs(HHH) - L5: S-Cds(H)Cs(CsHH) - L5: S-Cds(H)Cs(CsCsH) - L5: S-Cds(H)Cs(CsCsCs) - L5: S-Cds(Cs)Cs(HHH) - L5: S-Cds(Cs)Cs(CsHH) - L5: S-Cds(Cs)Cs(CsCsH) - L5: S-Cds(Cs)Cs(CsCsCs) - L4: S-CsCt - L5: S-Cs(HHH)Ct - L5: S-Cs(CsHH)Ct - L5: S-Cs(CsCsH)Ct - L5: S-Cs(CsCsCs)Ct - L4: S-CtCs - L5: S-CtCs(HHH) - L5: S-CtCs(CsHH) - L5: S-CtCs(CsCsH) - L5: S-CtCs(CsCsCs) - L4: S-CsCb - L5: S-Cs(HHH)Cb - L5: S-Cs(CsHH)Cb - L5: S-Cs(CsCsH)Cb - L5: S-Cs(CsCsCs)Cb - L4: S-CbCs - L5: S-CbCs(HHH) - L5: S-CbCs(CsHH) - L5: S-CbCs(CsCsH) - L5: S-CbCs(CsCsCs) - L4: S-CsCO - L4: S-COCs - L4: S-CsC=S - L4: S-C=SCs - L4: S-CdCd - L4: S-CdCt - L4: S-CtCd - L4: S-CdCb - L4: S-CbCd - L4: S-CdCO - L4: S-COCd - L4: S-CdC=S - L4: S-C=SCd - L4: S-CtCt - L4: S-CtCb - L4: S-CbCt - L4: S-CtCO - L4: S-COCt - L4: S-CtC=S - L4: S-C=SCt - L4: S-CbCb - L4: S-CbCO - L4: S-COCb - L4: S-CbC=S - L4: S-C=SCb - L4: S-COCO - L4: S-COC=S - L4: S-C=SCO - L4: S-C=SC=S - L3: S-CS - L4: S-CsSs - L5: S-Cs(HHH)S2s(H) - L5: S-Cs(CsHH)S2s(H) - L5: S-Cs(CsCsH)S2s(H) - L5: S-Cs(CsCsCs)S2s(H) - L5: S-Cs(HHH)S2s(Cs) - L5: S-Cs(CsHH)S2s(Cs) - L5: S-Cs(CsCsH)S2s(Cs) - L5: S-Cs(CsCsCs)S2s(Cs) - L5: S-Cs(HHH)S2s(S2s) - L5: S-Cs(CsHH)S2s(S2s) - L5: S-Cs(CsCsH)S2s(S2s) - L5: S-Cs(CsCsCs)S2s(S2s) - L4: S-CdSs - L5: S-Cds(H)S2s(H) - L5: S-Cds(H)S2s(Cs) - L5: S-Cds(H)S2s(S2s) - L5: S-Cds(Cs)S2s(H) - L5: S-Cds(Cs)S2s(Cs) - L5: S-Cds(Cs)S2s(S2s) - L4: S-CtSs - L4: S-CbSs - L4: S-COSs - L4: S-C=SSs - L3: S-SC - L4: S-SsCs - L5: S-S2s(H)Cs(HHH) - L5: S-S2s(H)Cs(CsHH) - L5: S-S2s(H)Cs(CsCsH) - L5: S-S2s(H)Cs(CsCsCs) - L5: S-S2s(Cs)Cs(HHH) - L5: S-S2s(Cs)Cs(CsHH) - L5: S-S2s(Cs)Cs(CsCsH) - L5: S-S2s(Cs)Cs(CsCsCs) - L5: S-S2s(S2s)Cs(HHH) - L5: S-S2s(S2s)Cs(CsHH) - L5: S-S2s(S2s)Cs(CsCsH) - L5: S-S2s(S2s)Cs(CsCsCs) - L4: S-SsCd - L5: S-S2s(H)Cds(H) - L5: S-S2s(Cs)Cds(H) - L5: S-S2s(S2s)Cds(H) - L5: S-S2s(H)Cds(Cs) - L5: S-S2s(Cs)Cds(Cs) - L5: S-S2s(S2s)Cds(Cs) - L4: S-SsCt - L4: S-SsCb - L4: S-SsCO - L4: S-SsC=S - L3: S-SsH - L4: S-S2s(H)H - L4: S-S2s(Cs)H - L4: S-S2s(S2s)H - L3: S-HSs - L4: S-HSs(H) - L4: S-HSs(Cs) - L4: S-HSs(S2s) - L3: S-SsSs - L4: S-S2s(H)S2s(H) - L4: S-S2s(Cs)S2s(H) - L4: S-S2s(H)S2s(Cs) - L4: S-S2s(S2s)S2s(H) - L4: S-S2s(H)S2s(S2s) - L4: S-S2s(Cs)S2s(Cs) - L4: S-S2s(Cs)S2s(S2s) - L4: S-S2s(S2s)S2s(Cs) - L4: S-S2s(S2s)S2s(S2s) - L2: S-RRrad -L1: YJ - L2: Y_2centeradjbirad - L3: S2b - L3: O2b - L3: C2b - L2: Y_1centerbirad - L3: O_atom_triplet - L3: CH2_triplet - L2: HJ - L2: CJ - L3: CsJ - L4: CsJ-HHH - L4: CsJ-CsHH - L4: CsJ-CsCsH - L4: CsJ-CsCsCs - L4: CsJ-OsHH - L4: CsJ-OsCsH - L4: CsJ-OsCsCs - L4: CsJ-OsOsH - L4: CsJ-OsOsCs - L4: CsJ-OsOsOs - L4: CsJ-SsHH - L4: CsJ-SsCsH - L4: CsJ-SsCsCs - L4: CsJ-SsSsH - L4: CsJ-SsSsCs - L4: CsJ-SsSsSs - L4: CsJ-OneDe - L5: CsJ-OneDeHH - L6: CsJ-CdHH - L6: CsJ-CtHH - L6: CsJ-CbHH - L6: CsJ-COHH - L6: CsJ-C=SHH - L5: CsJ-OneDeCsH - L6: CsJ-CdCsH - L6: CsJ-CtCsH - L6: CsJ-CbCsH - L6: CsJ-COCsH - L6: CsJ-C=SCsH - L5: CsJ-OneDeOsH - L5: CsJ-OneDeSsH - L5: CsJ-OneDeCsCs - L6: CsJ-CdCsCs - L6: CsJ-CtCsCs - L6: CsJ-CbCsCs - L6: CsJ-COCsCs - L6: CsJ-C=SCsCs - L5: CsJ-OneDeOsCs - L5: CsJ-OneDeSsCs - L5: CsJ-OneDeOsOs - L5: CsJ-OneDeOsSs - L5: CsJ-OneDeSsSs - L4: CsJ-TwoDe - L5: CsJ-TwoDeH - L6: CsJ-CdCdH - L6: CsJ-CdCtH - L6: CsJ-CdCbH - L6: CsJ-CdCOH - L6: CsJ-CdC=SH - L6: CsJ-CtCtH - L6: CsJ-CtCbH - L6: CsJ-CtCOH - L6: CsJ-CtC=SH - L6: CsJ-CbCbH - L6: CsJ-CbCOH - L6: CsJ-CbC=SH - L6: CsJ-COCOH - L6: CsJ-COC=SH - L6: CsJ-C=SC=SH - L5: CsJ-TwoDeCs - L6: CsJ-CdCdCs - L6: CsJ-CdCtCs - L6: CsJ-CdCbCs - L6: CsJ-CdCOCs - L6: CsJ-CdC=SCs - L6: CsJ-CtCtCs - L6: CsJ-CtCbCs - L6: CsJ-CtCOCs - L6: CsJ-CtC=SCs - L6: CsJ-CbCbCs - L6: CsJ-CbCOCs - L6: CsJ-CbC=SCs - L6: CsJ-COCOCs - L6: CsJ-COC=SCs - L6: CsJ-C=SC=SCs - L5: CsJ-TwoDeOs - L5: CsJ-TwoDeSs - L4: CsJ-ThreeDe - L3: CdsJ - L4: CdsJ-H - L4: CdsJ-Cs - L4: CdsJ-Cd - L4: CdsJ-Ct - L4: CdsJ-Cb - L4: CdsJ-CO - L4: CdsJ-C=S - L4: CdsJ-O2s - L4: CdsJ-S2s - L3: CtJ - L3: CbJ - L3: C=SJ - L4: C=SJ-H - L4: C=SJ-Cs - L4: C=SJ-Cd - L4: C=SJ-Ct - L4: C=SJ-Cb - L4: C=SJ-CO - L4: C=SJ-C=S - L4: C=SJ-O2s - L4: C=SJ-S2s - L3: CO_rad - L4: CO_pri_rad - L4: CO_sec_rad - L5: CO_rad/NonDe - L5: CO_rad/OneDe - L2: O_rad - L3: O_pri_rad - L3: O_sec_rad - L4: O_rad/NonDeC - L4: O_rad/NonDeO - L4: O_rad/OneDe - L2: SJ - L3: SsJ - L4: SsJ-H - L4: SsJ-Cs - L4: SsJ-S2s - L4: SsJ-OneDe - L5: SsJ-Cd - L5: SsJ-Ct - L5: SsJ-Cb - L5: SsJ-CO - L5: SsJ-C=S +L1: Root + L2: Root_4R->H + L3: Root_4R->H_2R->C + L4: Root_4R->H_2R->C_Ext-2C-R + L5: Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C + L6: Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C + L7: Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C + L8: Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C_Ext-2C-R + L7: Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C + L8: Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C_Ext-2C-R + L6: Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C + L5: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C + L6: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_Ext-3R-R + L6: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O + L6: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O + L7: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R + L8: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C + L9: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R + L10: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R + L11: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_3R->C + L11: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_N-3R->C + L10: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_3R->C + L10: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_N-3R->C + L9: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_3R->C + L9: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-3R->C + L8: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C + L9: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R + L10: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C + L11: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C_Ext-2C-R + L10: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C + L11: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C_Ext-2C-R + L9: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_3R->C + L9: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_N-3R->C + L7: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C + L8: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R + L9: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R_Ext-2C-R + L7: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C + L8: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R + L9: Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R_Ext-2C-R + L4: Root_4R->H_2R->C_3R->H + L4: Root_4R->H_2R->C_N-3R->H + L5: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R + L6: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R + L7: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_Sp-5R!H=3CCSS + L7: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS + L8: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R + L9: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R + L10: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_Sp-8R!H=5R!H + L10: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_N-Sp-8R!H=5R!H + L8: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R + L9: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_Sp-7R!H=5R!H + L9: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_N-Sp-7R!H=5R!H + L6: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R + L7: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_Sp-6R!H=5R!H + L7: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H + L6: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_5R!H->S + L6: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S + L7: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_3CS->S + L7: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S + L8: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_Sp-5C-3C + L8: Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_N-Sp-5C-3C + L5: Root_4R->H_2R->C_N-3R->H_3CS->S + L5: Root_4R->H_2R->C_N-3R->H_N-3CS->S + L3: Root_4R->H_N-2R->C + L4: Root_4R->H_N-2R->C_3R->H + L5: Root_4R->H_N-2R->C_3R->H_Ext-2HS-R + L6: Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_5R!H->C + L6: Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_N-5R!H->C + L4: Root_4R->H_N-2R->C_N-3R->H + L5: Root_4R->H_N-2R->C_N-3R->H_3CS->S + L6: Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R + L7: Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R_Ext-3S-R + L6: Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-3S-R + L5: Root_4R->H_N-2R->C_N-3R->H_N-3CS->S + L6: Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R + L7: Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_5R!H->C + L7: Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_N-5R!H->C + L2: Root_N-4R->H + L3: Root_N-4R->H_2R->H + L4: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R + L5: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R + L6: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_3R->C + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_N-3R->C + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_3R->C + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_N-3R->C + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_Sp-6R!H=5R!H + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_N-Sp-6R!H=5R!H + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_Sp-6R!H=5R!H + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_N-Sp-6R!H=5R!H + L6: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_3R->C + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_N-3R->C + L6: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_3R->C + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3R->C + L5: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S + L6: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C + L6: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C + L5: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S + L6: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C_Ext-4BrCClFINOPSSi-R + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C_Ext-4BrCClFINOPSSi-R + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_N-5CO->C + L6: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_5CO->O + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C + L10: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C_Ext-4BrCClFINOPSSi-R + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C + L10: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C_Ext-4BrCClFINOPSSi-R + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S_Ext-3S-R + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_3CH->C + L9: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_N-3CH->C + L7: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_Ext-3R-R + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_3R->C + L8: Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_N-3R->C + L4: Root_N-4R->H_2R->H_3R->S + L5: Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S + L6: Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S_Ext-3S-R + L5: Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S + L6: Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R + L7: Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_5R!H->C + L7: Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_N-5R!H->C + L4: Root_N-4R->H_2R->H_N-3R->S + L5: Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S + L6: Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_3CH->C + L6: Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_N-3CH->C + L5: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S + L6: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R + L7: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R + L8: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R + L9: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R + L10: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_Sp-7R!H=5R!H + L10: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_N-Sp-7R!H=5R!H + L9: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Sp-7R!H=5R!H + L9: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_N-Sp-7R!H=5R!H + L8: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-3CH-R + L8: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Sp-5R!H=3CCHH + L8: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_N-Sp-5R!H=3CCHH + L7: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R + L8: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_Sp-6R!H=5R!H + L8: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_N-Sp-6R!H=5R!H + L7: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Sp-5R!H-3CH + L7: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_N-Sp-5R!H-3CH + L6: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_3CH->C + L6: Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_N-3CH->C + L3: Root_N-4R->H_N-2R->H + L4: Root_N-4R->H_N-2R->H_2CS->S + L5: Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R + L6: Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R + L6: Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-2S-R + L5: Root_N-4R->H_N-2R->H_2CS->S_3R->S + L6: Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R + L7: Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R_Ext-2S-R + L6: Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-2S-R + L5: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S + L6: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C + L7: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R + L8: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_5R!H->C + L8: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_N-5R!H->C + L6: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C + L7: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R + L8: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_5R!H->C + L8: Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_N-5R!H->C + L4: Root_N-4R->H_N-2R->H_N-2CS->S + L5: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R + L6: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R + L7: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R + L8: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R + L9: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H + L9: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H + L8: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H + L8: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H + L7: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H + L7: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H + L6: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S + L7: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C + L7: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C + L6: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S + L7: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O + L8: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O_Ext-4BrCClFINOPSSi-R + L7: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O + L8: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R + L9: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi + L9: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi + L10: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi_Ext-4BrCClFINOPSSi-R + L8: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi + L9: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S + L10: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_Ext-3R-R + L10: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H + L11: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H_Ext-2C-R + L10: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H + L11: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_3CS->S + L11: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_N-3CS->S + L9: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_N-4BrCClFINOPSSi->S + L8: Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_N-Sp-5C-4BrCClFINOPSSi + L5: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H + L6: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R + L7: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C + L8: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C + L9: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C_Ext-2C-R + L8: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C + L7: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C + L8: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O + L9: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_4BrCClFINOPSSi->S + L9: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_N-4BrCClFINOPSSi->S + L8: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O + L9: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R + L10: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R + L11: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R + L12: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_Sp-6R!H=5C + L12: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_N-Sp-6R!H=5C + L11: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Sp-6R!H=5C + L11: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_N-Sp-6R!H=5C + L10: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C + L11: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_4BrCClFINOPSSi->S + L11: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-4BrCClFINOPSSi->S + L10: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C + L9: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R + L10: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R_Ext-2C-R + L6: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_4BrCClFINOPSSi->S + L6: Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_N-4BrCClFINOPSSi->S + L5: Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H + L6: Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_Ext-3CS-R + L6: Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_3CS->S + L6: Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_N-3CS->S """ ) diff --git a/input/kinetics/families/SubstitutionS/rules.py b/input/kinetics/families/SubstitutionS/rules.py index c44c5b70a3..bed8443e15 100644 --- a/input/kinetics/families/SubstitutionS/rules.py +++ b/input/kinetics/families/SubstitutionS/rules.py @@ -2,22 +2,3607 @@ # encoding: utf-8 name = "SubstitutionS/rules" -shortDesc = u"" -longDesc = u""" - -""" -entry( - index = 0, - label = "S-RR_or_RRrad;YJ", - kinetics = ArrheniusEP( - A = (1e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(48738.1,'m^3/(mol*s)'), n=0.590978, w0=(295753,'J/mol'), E0=(56497.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1038751644594564, var=6.664463309693581, Tref=1000.0, N=296, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 296 training reactions at node Root + Total Standard Deviation in ln(k): 5.436341140201111"""), + rank = 11, + shortDesc = """BM rule fitted to 296 training reactions at node Root +Total Standard Deviation in ln(k): 5.436341140201111""", + longDesc = +""" +BM rule fitted to 296 training reactions at node Root +Total Standard Deviation in ln(k): 5.436341140201111 +""", +) + +entry( + index = 2, + label = "Root_4R->H", + kinetics = ArrheniusBM(A=(26.9633,'m^3/(mol*s)'), n=1.72951, w0=(312854,'J/mol'), E0=(37766.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002411810976433415, var=1.9890434076482735, Tref=1000.0, N=99, data_mean=0.0, correlation='Root_4R->H',), comment="""BM rule fitted to 99 training reactions at node Root_4R->H + Total Standard Deviation in ln(k): 2.833406873675473"""), + rank = 11, + shortDesc = """BM rule fitted to 99 training reactions at node Root_4R->H +Total Standard Deviation in ln(k): 2.833406873675473""", + longDesc = +""" +BM rule fitted to 99 training reactions at node Root_4R->H +Total Standard Deviation in ln(k): 2.833406873675473 +""", +) + +entry( + index = 3, + label = "Root_N-4R->H", + kinetics = ArrheniusBM(A=(0.0116191,'m^3/(mol*s)'), n=2.47195, w0=(287160,'J/mol'), E0=(46261.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01656090400500132, var=5.436327955620116, Tref=1000.0, N=197, data_mean=0.0, correlation='Root_N-4R->H',), comment="""BM rule fitted to 197 training reactions at node Root_N-4R->H + Total Standard Deviation in ln(k): 4.715837461014406"""), + rank = 11, + shortDesc = """BM rule fitted to 197 training reactions at node Root_N-4R->H +Total Standard Deviation in ln(k): 4.715837461014406""", + longDesc = +""" +BM rule fitted to 197 training reactions at node Root_N-4R->H +Total Standard Deviation in ln(k): 4.715837461014406 +""", +) + +entry( + index = 4, + label = "Root_4R->H_2R->C", + kinetics = ArrheniusBM(A=(0.108436,'m^3/(mol*s)'), n=2.40439, w0=(317500,'J/mol'), E0=(30418,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.043595946099428816, var=1.4268792077532064, Tref=1000.0, N=79, data_mean=0.0, correlation='Root_4R->H_2R->C',), comment="""BM rule fitted to 79 training reactions at node Root_4R->H_2R->C + Total Standard Deviation in ln(k): 2.5042346856245015"""), + rank = 11, + shortDesc = """BM rule fitted to 79 training reactions at node Root_4R->H_2R->C +Total Standard Deviation in ln(k): 2.5042346856245015""", + longDesc = +""" +BM rule fitted to 79 training reactions at node Root_4R->H_2R->C +Total Standard Deviation in ln(k): 2.5042346856245015 +""", +) + +entry( + index = 5, + label = "Root_4R->H_N-2R->C", + kinetics = ArrheniusBM(A=(194.194,'m^3/(mol*s)'), n=1.6509, w0=(294500,'J/mol'), E0=(42385.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024089876175387378, var=3.007504314290568, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_4R->H_N-2R->C',), comment="""BM rule fitted to 20 training reactions at node Root_4R->H_N-2R->C + Total Standard Deviation in ln(k): 3.5371704998851348"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root_4R->H_N-2R->C +Total Standard Deviation in ln(k): 3.5371704998851348""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root_4R->H_N-2R->C +Total Standard Deviation in ln(k): 3.5371704998851348 +""", +) + +entry( + index = 6, + label = "Root_N-4R->H_2R->H", + kinetics = ArrheniusBM(A=(14.9181,'m^3/(mol*s)'), n=1.5316, w0=(312854,'J/mol'), E0=(54112.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06927127821209753, var=4.363639386564023, Tref=1000.0, N=99, data_mean=0.0, correlation='Root_N-4R->H_2R->H',), comment="""BM rule fitted to 99 training reactions at node Root_N-4R->H_2R->H + Total Standard Deviation in ln(k): 4.361804885280358"""), + rank = 11, + shortDesc = """BM rule fitted to 99 training reactions at node Root_N-4R->H_2R->H +Total Standard Deviation in ln(k): 4.361804885280358""", + longDesc = +""" +BM rule fitted to 99 training reactions at node Root_N-4R->H_2R->H +Total Standard Deviation in ln(k): 4.361804885280358 +""", +) + +entry( + index = 7, + label = "Root_N-4R->H_N-2R->H", + kinetics = ArrheniusBM(A=(4.128e-08,'m^3/(mol*s)'), n=4.1008, w0=(261204,'J/mol'), E0=(33898.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07890765960825927, var=6.7207769687928245, Tref=1000.0, N=98, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H',), comment="""BM rule fitted to 98 training reactions at node Root_N-4R->H_N-2R->H + Total Standard Deviation in ln(k): 5.395428156653948"""), + rank = 11, + shortDesc = """BM rule fitted to 98 training reactions at node Root_N-4R->H_N-2R->H +Total Standard Deviation in ln(k): 5.395428156653948""", + longDesc = +""" +BM rule fitted to 98 training reactions at node Root_N-4R->H_N-2R->H +Total Standard Deviation in ln(k): 5.395428156653948 +""", +) + +entry( + index = 8, + label = "Root_4R->H_2R->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(0.0299609,'m^3/(mol*s)'), n=2.59467, w0=(317500,'J/mol'), E0=(26142.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05829467309663924, var=1.996889335167154, Tref=1000.0, N=47, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R',), comment="""BM rule fitted to 47 training reactions at node Root_4R->H_2R->C_Ext-2C-R + Total Standard Deviation in ln(k): 2.9793869255685683"""), + rank = 11, + shortDesc = """BM rule fitted to 47 training reactions at node Root_4R->H_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 2.9793869255685683""", + longDesc = +""" +BM rule fitted to 47 training reactions at node Root_4R->H_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 2.9793869255685683 +""", +) + +entry( + index = 9, + label = "Root_4R->H_2R->C_3R->H", + kinetics = ArrheniusBM(A=(242.676,'m^3/(mol*s)'), n=1.52291, w0=(317500,'J/mol'), E0=(42475.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.123611835132447e-14, var=0.041466420084076354, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_3R->H',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_3R->H + Total Standard Deviation in ln(k): 0.40823032333065695"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_3R->H +Total Standard Deviation in ln(k): 0.40823032333065695""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_3R->H +Total Standard Deviation in ln(k): 0.40823032333065695 +""", +) + +entry( + index = 10, + label = "Root_4R->H_2R->C_N-3R->H", + kinetics = ArrheniusBM(A=(9.08807e-07,'m^3/(mol*s)'), n=3.8986, w0=(317500,'J/mol'), E0=(15960.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10728838849803903, var=0.40901000086542755, Tref=1000.0, N=30, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H',), comment="""BM rule fitted to 30 training reactions at node Root_4R->H_2R->C_N-3R->H + Total Standard Deviation in ln(k): 1.551674875635759"""), + rank = 11, + shortDesc = """BM rule fitted to 30 training reactions at node Root_4R->H_2R->C_N-3R->H +Total Standard Deviation in ln(k): 1.551674875635759""", + longDesc = +""" +BM rule fitted to 30 training reactions at node Root_4R->H_2R->C_N-3R->H +Total Standard Deviation in ln(k): 1.551674875635759 +""", +) + +entry( + index = 11, + label = "Root_4R->H_N-2R->C_3R->H", + kinetics = ArrheniusBM(A=(40.1393,'m^3/(mol*s)'), n=1.95377, w0=(294500,'J/mol'), E0=(31207,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10102651464978389, var=1.5125135274524155, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R->H_N-2R->C_3R->H',), comment="""BM rule fitted to 6 training reactions at node Root_4R->H_N-2R->C_3R->H + Total Standard Deviation in ln(k): 2.7193446398063337"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R->H_N-2R->C_3R->H +Total Standard Deviation in ln(k): 2.7193446398063337""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R->H_N-2R->C_3R->H +Total Standard Deviation in ln(k): 2.7193446398063337 +""", +) + +entry( + index = 12, + label = "Root_4R->H_N-2R->C_N-3R->H", + kinetics = ArrheniusBM(A=(0.00881436,'m^3/(mol*s)'), n=2.91909, w0=(294500,'J/mol'), E0=(29258.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0003649909962652854, var=3.4396276954837828, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H',), comment="""BM rule fitted to 14 training reactions at node Root_4R->H_N-2R->C_N-3R->H + Total Standard Deviation in ln(k): 3.7189455074327626"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_4R->H_N-2R->C_N-3R->H +Total Standard Deviation in ln(k): 3.7189455074327626""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_4R->H_N-2R->C_N-3R->H +Total Standard Deviation in ln(k): 3.7189455074327626 +""", +) + +entry( + index = 13, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.00134817,'m^3/(mol*s)'), n=2.77539, w0=(312822,'J/mol'), E0=(46261,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009639399187656212, var=5.470376824934864, Tref=1000.0, N=59, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 59 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 4.713061732488851"""), + rank = 11, + shortDesc = """BM rule fitted to 59 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 4.713061732488851""", + longDesc = +""" +BM rule fitted to 59 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 4.713061732488851 +""", +) + +entry( + index = 14, + label = "Root_N-4R->H_2R->H_3R->S", + kinetics = ArrheniusBM(A=(6.16662e+09,'m^3/(mol*s)'), n=-0.882728, w0=(308300,'J/mol'), E0=(73468.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.20184127208593916, var=4.506218237689724, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-4R->H_2R->H_3R->S',), comment="""BM rule fitted to 10 training reactions at node Root_N-4R->H_2R->H_3R->S + Total Standard Deviation in ln(k): 4.76276140871011"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-4R->H_2R->H_3R->S +Total Standard Deviation in ln(k): 4.76276140871011""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-4R->H_2R->H_3R->S +Total Standard Deviation in ln(k): 4.76276140871011 +""", +) + +entry( + index = 15, + label = "Root_N-4R->H_2R->H_N-3R->S", + kinetics = ArrheniusBM(A=(9.28287e+09,'m^3/(mol*s)'), n=-1.19691, w0=(314433,'J/mol'), E0=(68926.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.21541406916306371, var=2.2833542506663096, Tref=1000.0, N=30, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S',), comment="""BM rule fitted to 30 training reactions at node Root_N-4R->H_2R->H_N-3R->S + Total Standard Deviation in ln(k): 3.5705508116797966"""), + rank = 11, + shortDesc = """BM rule fitted to 30 training reactions at node Root_N-4R->H_2R->H_N-3R->S +Total Standard Deviation in ln(k): 3.5705508116797966""", + longDesc = +""" +BM rule fitted to 30 training reactions at node Root_N-4R->H_2R->H_N-3R->S +Total Standard Deviation in ln(k): 3.5705508116797966 +""", +) + +entry( + index = 16, + label = "Root_N-4R->H_N-2R->H_2CS->S", + kinetics = ArrheniusBM(A=(5.65815e-08,'m^3/(mol*s)'), n=4.04541, w0=(249000,'J/mol'), E0=(21003.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07204676785946203, var=1.8370961444214888, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S',), comment="""BM rule fitted to 23 training reactions at node Root_N-4R->H_N-2R->H_2CS->S + Total Standard Deviation in ln(k): 2.8982303281874677"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-4R->H_N-2R->H_2CS->S +Total Standard Deviation in ln(k): 2.8982303281874677""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_N-4R->H_N-2R->H_2CS->S +Total Standard Deviation in ln(k): 2.8982303281874677 +""", +) + +entry( + index = 17, + label = "Root_N-4R->H_N-2R->H_N-2CS->S", + kinetics = ArrheniusBM(A=(5.51119e-08,'m^3/(mol*s)'), n=4.07006, w0=(264947,'J/mol'), E0=(37781.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08495598871304003, var=7.954237995004958, Tref=1000.0, N=75, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S',), comment="""BM rule fitted to 75 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S + Total Standard Deviation in ln(k): 5.867463452951612"""), + rank = 11, + shortDesc = """BM rule fitted to 75 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S +Total Standard Deviation in ln(k): 5.867463452951612""", + longDesc = +""" +BM rule fitted to 75 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S +Total Standard Deviation in ln(k): 5.867463452951612 +""", +) + +entry( + index = 18, + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C", + kinetics = ArrheniusBM(A=(8.18793e+08,'m^3/(mol*s)'), n=-0.580824, w0=(317500,'J/mol'), E0=(44566.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10002960113761468, var=0.8521223116493635, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C',), comment="""BM rule fitted to 9 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C + Total Standard Deviation in ln(k): 2.101911054911934"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C +Total Standard Deviation in ln(k): 2.101911054911934""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C +Total Standard Deviation in ln(k): 2.101911054911934 +""", +) + +entry( + index = 19, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C", + kinetics = ArrheniusBM(A=(0.00383635,'m^3/(mol*s)'), n=2.88256, w0=(317500,'J/mol'), E0=(21327.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09451059779875554, var=2.3581635390672804, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C',), comment="""BM rule fitted to 38 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C + Total Standard Deviation in ln(k): 3.315997778947692"""), + rank = 11, + shortDesc = """BM rule fitted to 38 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C +Total Standard Deviation in ln(k): 3.315997778947692""", + longDesc = +""" +BM rule fitted to 38 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C +Total Standard Deviation in ln(k): 3.315997778947692 +""", +) + +entry( + index = 20, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R", + kinetics = ArrheniusBM(A=(5.49487e-07,'m^3/(mol*s)'), n=3.96567, w0=(317500,'J/mol'), E0=(15081.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12101317515783797, var=0.4294957355443869, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R',), comment="""BM rule fitted to 26 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R + Total Standard Deviation in ln(k): 1.6178748638347114"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R +Total Standard Deviation in ln(k): 1.6178748638347114""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R +Total Standard Deviation in ln(k): 1.6178748638347114 +""", +) + +entry( + index = 21, + label = "Root_4R->H_2R->C_N-3R->H_3CS->S", + kinetics = ArrheniusBM(A=(35.3139,'m^3/(mol*s)'), n=1.70617, w0=(317500,'J/mol'), E0=(43507.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.3609503636116697e-15, var=0.0014227530166913047, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_3CS->S',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_3CS->S + Total Standard Deviation in ln(k): 0.07561740109815406"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_3CS->S +Total Standard Deviation in ln(k): 0.07561740109815406""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_3CS->S +Total Standard Deviation in ln(k): 0.07561740109815406 +""", +) + +entry( + index = 22, + label = "Root_4R->H_2R->C_N-3R->H_N-3CS->S", + kinetics = ArrheniusBM(A=(35.6098,'m^3/(mol*s)'), n=1.63727, w0=(317500,'J/mol'), E0=(34127.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7221843336360837e-15, var=0.44664157146758726, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_N-3CS->S',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_N-3CS->S + Total Standard Deviation in ln(k): 1.3397894721319432"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_N-3CS->S +Total Standard Deviation in ln(k): 1.3397894721319432""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_N-3CS->S +Total Standard Deviation in ln(k): 1.3397894721319432 +""", +) + +entry( + index = 23, + label = "Root_4R->H_N-2R->C_3R->H_Ext-2HS-R", + kinetics = ArrheniusBM(A=(36.8492,'m^3/(mol*s)'), n=1.98454, w0=(294500,'J/mol'), E0=(23930,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10979768079775974, var=2.445947229286707, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_N-2R->C_3R->H_Ext-2HS-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R + Total Standard Deviation in ln(k): 3.411183882293935"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R +Total Standard Deviation in ln(k): 3.411183882293935""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R +Total Standard Deviation in ln(k): 3.411183882293935 +""", +) + +entry( + index = 24, + label = "Root_4R->H_N-2R->C_N-3R->H_3CS->S", + kinetics = ArrheniusBM(A=(0.0151627,'m^3/(mol*s)'), n=2.81626, w0=(294500,'J/mol'), E0=(32745.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06936215507971392, var=3.9840007477348753, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H_3CS->S',), comment="""BM rule fitted to 8 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S + Total Standard Deviation in ln(k): 4.175720326521691"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S +Total Standard Deviation in ln(k): 4.175720326521691""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S +Total Standard Deviation in ln(k): 4.175720326521691 +""", +) + +entry( + index = 25, + label = "Root_4R->H_N-2R->C_N-3R->H_N-3CS->S", + kinetics = ArrheniusBM(A=(0.0219541,'m^3/(mol*s)'), n=2.84703, w0=(294500,'J/mol'), E0=(2866.67,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7837775163681058, var=8.200273007022998, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H_N-3CS->S',), comment="""BM rule fitted to 6 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S + Total Standard Deviation in ln(k): 7.710073428720813"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S +Total Standard Deviation in ln(k): 7.710073428720813""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S +Total Standard Deviation in ln(k): 7.710073428720813 +""", +) + +entry( + index = 26, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(536.391,'m^3/(mol*s)'), n=1.02484, w0=(317500,'J/mol'), E0=(69297.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08618323198392233, var=3.4669765672291084, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R',), comment="""BM rule fitted to 24 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 3.949321196832809"""), + rank = 11, + shortDesc = """BM rule fitted to 24 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.949321196832809""", + longDesc = +""" +BM rule fitted to 24 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.949321196832809 +""", +) + +entry( + index = 27, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S", + kinetics = ArrheniusBM(A=(2.76638e-09,'m^3/(mol*s)'), n=4.97355, w0=(294500,'J/mol'), E0=(29450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11085167605216564, var=10.089975035602704, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S + Total Standard Deviation in ln(k): 6.646506850938779"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S +Total Standard Deviation in ln(k): 6.646506850938779""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S +Total Standard Deviation in ln(k): 6.646506850938779 +""", +) + +entry( + index = 28, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S", + kinetics = ArrheniusBM(A=(2.37412e+09,'m^3/(mol*s)'), n=-0.868325, w0=(311565,'J/mol'), E0=(67624.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2048595364781261, var=4.764401524250889, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S',), comment="""BM rule fitted to 31 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S + Total Standard Deviation in ln(k): 4.890559762968766"""), + rank = 11, + shortDesc = """BM rule fitted to 31 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S +Total Standard Deviation in ln(k): 4.890559762968766""", + longDesc = +""" +BM rule fitted to 31 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S +Total Standard Deviation in ln(k): 4.890559762968766 +""", +) + +entry( + index = 29, + label = "Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(0.000300006,'m^3/(mol*s)'), n=3.36681, w0=(294500,'J/mol'), E0=(48582.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08584591969357706, var=9.590731934837482, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 6.4241386591090395"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 6.4241386591090395""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 6.4241386591090395 +""", +) + +entry( + index = 30, + label = "Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(4.08727e-06,'m^3/(mol*s)'), n=3.41675, w0=(317500,'J/mol'), E0=(37050,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02487531931331927, var=0.568282844378074, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 1.573761061799268"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 1.573761061799268""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 1.573761061799268 +""", +) + +entry( + index = 31, + label = "Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(5630.42,'m^3/(mol*s)'), n=1.11829, w0=(294500,'J/mol'), E0=(59498.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09368993351446467, var=1.3472725558014564, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 2.562339356050877"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 2.562339356050877""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 2.562339356050877 +""", +) + +entry( + index = 32, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(0.00130987,'m^3/(mol*s)'), n=2.54116, w0=(317500,'J/mol'), E0=(39987.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014934171564478032, var=1.0659140424520515, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S',), comment="""BM rule fitted to 26 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 2.107273949571474"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 2.107273949571474""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 2.107273949571474 +""", +) + +entry( + index = 33, + label = "Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.0815562,'m^3/(mol*s)'), n=2.27149, w0=(249000,'J/mol'), E0=(32688.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1705282198556788, var=4.6101971024765565, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 7.245466447196838"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 7.245466447196838""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 7.245466447196838 +""", +) + +entry( + index = 34, + label = "Root_N-4R->H_N-2R->H_2CS->S_3R->S", + kinetics = ArrheniusBM(A=(1.73711e-05,'m^3/(mol*s)'), n=3.24553, w0=(249000,'J/mol'), E0=(27398.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01749335764171125, var=0.7521194320955391, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_3R->S',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S + Total Standard Deviation in ln(k): 1.7825560376486598"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S +Total Standard Deviation in ln(k): 1.7825560376486598""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S +Total Standard Deviation in ln(k): 1.7825560376486598 +""", +) + +entry( + index = 35, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S", + kinetics = ArrheniusBM(A=(4.10871e-09,'m^3/(mol*s)'), n=4.41877, w0=(249000,'J/mol'), E0=(16074.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10128137996841306, var=2.5903944607723504, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S',), comment="""BM rule fitted to 12 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S + Total Standard Deviation in ln(k): 3.4810372797793363"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S +Total Standard Deviation in ln(k): 3.4810372797793363""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S +Total Standard Deviation in ln(k): 3.4810372797793363 +""", +) + +entry( + index = 36, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.218872,'m^3/(mol*s)'), n=2.1494, w0=(264132,'J/mol'), E0=(54456.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.026538020750966514, var=8.108917069208998, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 38 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 5.775394191632173"""), + rank = 11, + shortDesc = """BM rule fitted to 38 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.775394191632173""", + longDesc = +""" +BM rule fitted to 38 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.775394191632173 +""", +) + +entry( + index = 37, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H", + kinetics = ArrheniusBM(A=(4.25207e-17,'m^3/(mol*s)'), n=6.67291, w0=(269032,'J/mol'), E0=(15471.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21478276008852448, var=6.3410155465969, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H',), comment="""BM rule fitted to 31 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H + Total Standard Deviation in ln(k): 5.587853384919751"""), + rank = 11, + shortDesc = """BM rule fitted to 31 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H +Total Standard Deviation in ln(k): 5.587853384919751""", + longDesc = +""" +BM rule fitted to 31 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H +Total Standard Deviation in ln(k): 5.587853384919751 +""", +) + +entry( + index = 38, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H", + kinetics = ArrheniusBM(A=(0.000510051,'m^3/(mol*s)'), n=3.17499, w0=(249000,'J/mol'), E0=(31024.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.023706456142312506, var=1.0398599575247929, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H + Total Standard Deviation in ln(k): 2.103862963303436"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H +Total Standard Deviation in ln(k): 2.103862963303436""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H +Total Standard Deviation in ln(k): 2.103862963303436 +""", +) + +entry( + index = 39, + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C", + kinetics = ArrheniusBM(A=(27027.1,'m^3/(mol*s)'), n=0.716328, w0=(317500,'J/mol'), E0=(34697.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.056154515112976686, var=0.618264774874968, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C',), comment="""BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C + Total Standard Deviation in ln(k): 1.7174112216928048"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C +Total Standard Deviation in ln(k): 1.7174112216928048""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C +Total Standard Deviation in ln(k): 1.7174112216928048 +""", +) + +entry( + index = 40, + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C", + kinetics = ArrheniusBM(A=(1260,'m^3/(mol*s)'), n=1.46, w0=(317500,'J/mol'), E0=(40936.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 41, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_Ext-3R-R", + kinetics = ArrheniusBM(A=(12.7,'m^3/(mol*s)'), n=2.26, w0=(317500,'J/mol'), E0=(43793.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_Ext-3R-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_Ext-3R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 42, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O", + kinetics = ArrheniusBM(A=(3910,'m^3/(mol*s)'), n=1.32, w0=(317500,'J/mol'), E0=(43191.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 43, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O", + kinetics = ArrheniusBM(A=(0.0417064,'m^3/(mol*s)'), n=2.53895, w0=(317500,'J/mol'), E0=(29507.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.061737766922007185, var=2.2091021443570296, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O',), comment="""BM rule fitted to 36 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O + Total Standard Deviation in ln(k): 3.1347675109916264"""), + rank = 11, + shortDesc = """BM rule fitted to 36 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O +Total Standard Deviation in ln(k): 3.1347675109916264""", + longDesc = +""" +BM rule fitted to 36 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O +Total Standard Deviation in ln(k): 3.1347675109916264 +""", +) + +entry( + index = 44, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R", + kinetics = ArrheniusBM(A=(0.115706,'m^3/(mol*s)'), n=2.31759, w0=(317500,'J/mol'), E0=(32311,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.042127389448435304, var=0.39057371053304885, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R',), comment="""BM rule fitted to 14 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R + Total Standard Deviation in ln(k): 1.3587248754182346"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R +Total Standard Deviation in ln(k): 1.3587248754182346""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R +Total Standard Deviation in ln(k): 1.3587248754182346 +""", +) + +entry( + index = 45, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(77.1598,'m^3/(mol*s)'), n=1.52405, w0=(317500,'J/mol'), E0=(34372.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004680369447601296, var=0.13394309389745518, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.745457413644234"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.745457413644234""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.745457413644234 +""", +) + +entry( + index = 46, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_5R!H->S", + kinetics = ArrheniusBM(A=(48.9339,'m^3/(mol*s)'), n=1.70373, w0=(317500,'J/mol'), E0=(38807,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.272150233908559e-15, var=1.887543441990775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_5R!H->S',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_5R!H->S + Total Standard Deviation in ln(k): 2.7542633762270654"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_5R!H->S +Total Standard Deviation in ln(k): 2.7542633762270654""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_5R!H->S +Total Standard Deviation in ln(k): 2.7542633762270654 +""", +) + +entry( + index = 47, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S", + kinetics = ArrheniusBM(A=(458.224,'m^3/(mol*s)'), n=1.28791, w0=(317500,'J/mol'), E0=(39639.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.020592637178593547, var=0.5000297646200432, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S',), comment="""BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S + Total Standard Deviation in ln(k): 1.4693442546859972"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S +Total Standard Deviation in ln(k): 1.4693442546859972""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S +Total Standard Deviation in ln(k): 1.4693442546859972 +""", +) + +entry( + index = 48, + label = "Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_5R!H->C", + kinetics = ArrheniusBM(A=(25.3782,'m^3/(mol*s)'), n=2.06603, w0=(294500,'J/mol'), E0=(29072.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2117664745776033, var=0.5366865189802603, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_5R!H->C + Total Standard Deviation in ln(k): 2.000723265321178"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_5R!H->C +Total Standard Deviation in ln(k): 2.000723265321178""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_5R!H->C +Total Standard Deviation in ln(k): 2.000723265321178 +""", +) + +entry( + index = 49, + label = "Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(98.6075,'m^3/(mol*s)'), n=1.81709, w0=(294500,'J/mol'), E0=(29450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2955000438353378, var=9.638257054424626, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_N-5R!H->C + Total Standard Deviation in ln(k): 6.96627121447344"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_N-5R!H->C +Total Standard Deviation in ln(k): 6.96627121447344""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_3R->H_Ext-2HS-R_N-5R!H->C +Total Standard Deviation in ln(k): 6.96627121447344 +""", +) + +entry( + index = 50, + label = "Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R", + kinetics = ArrheniusBM(A=(1.01408,'m^3/(mol*s)'), n=2.25445, w0=(294500,'J/mol'), E0=(32601.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012001138556957634, var=2.3948720119052163, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R + Total Standard Deviation in ln(k): 3.1325561286861"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R +Total Standard Deviation in ln(k): 3.1325561286861""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R +Total Standard Deviation in ln(k): 3.1325561286861 +""", +) + +entry( + index = 51, + label = "Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-3S-R", + kinetics = ArrheniusBM(A=(119.362,'m^3/(mol*s)'), n=1.72429, w0=(294500,'J/mol'), E0=(47971.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.6866075604722907e-14, var=27.73239685281507, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-3S-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-3S-R + Total Standard Deviation in ln(k): 10.557247244422026"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-3S-R +Total Standard Deviation in ln(k): 10.557247244422026""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-3S-R +Total Standard Deviation in ln(k): 10.557247244422026 +""", +) + +entry( + index = 52, + label = "Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R", + kinetics = ArrheniusBM(A=(0.148213,'m^3/(mol*s)'), n=2.57622, w0=(294500,'J/mol'), E0=(-10045.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.050481104888601254, var=4.8290219161416355, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R + Total Standard Deviation in ln(k): 4.532249425477151"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R +Total Standard Deviation in ln(k): 4.532249425477151""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R +Total Standard Deviation in ln(k): 4.532249425477151 +""", +) + +entry( + index = 53, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(1421.37,'m^3/(mol*s)'), n=0.846074, w0=(317500,'J/mol'), E0=(71419.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09229402024172977, var=4.029796288488547, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 16 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 4.256270387262151"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 4.256270387262151""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 4.256270387262151 +""", +) + +entry( + index = 54, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(457.97,'m^3/(mol*s)'), n=1.24222, w0=(317500,'J/mol'), E0=(65889.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05897354011004171, var=2.5414392734512394, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 3.344101775927699"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.344101775927699""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.344101775927699 +""", +) + +entry( + index = 55, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.247929,'m^3/(mol*s)'), n=2.02965, w0=(317500,'J/mol'), E0=(59692.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04502790366011018, var=0.5843231435586389, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 1.6455756265354256"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 1.6455756265354256""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 1.6455756265354256 +""", +) + +entry( + index = 56, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C", + kinetics = ArrheniusBM(A=(3.57433e-12,'m^3/(mol*s)'), n=5.70933, w0=(294500,'J/mol'), E0=(29450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.501075173835103, var=10.216414683279746, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C + Total Standard Deviation in ln(k): 10.179305790418463"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C +Total Standard Deviation in ln(k): 10.179305790418463""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C +Total Standard Deviation in ln(k): 10.179305790418463 +""", +) + +entry( + index = 57, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C", + kinetics = ArrheniusBM(A=(2.14106e-06,'m^3/(mol*s)'), n=4.23777, w0=(294500,'J/mol'), E0=(29450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.311273691999663, var=9.638257054424729, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C + Total Standard Deviation in ln(k): 12.031029124434088"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C +Total Standard Deviation in ln(k): 12.031029124434088""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C +Total Standard Deviation in ln(k): 12.031029124434088 +""", +) + +entry( + index = 58, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi", + kinetics = ArrheniusBM(A=(8880.78,'m^3/(mol*s)'), n=0.582687, w0=(317500,'J/mol'), E0=(49410.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09639540025605056, var=2.411587868771733, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi + Total Standard Deviation in ln(k): 3.355410343223453"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi +Total Standard Deviation in ln(k): 3.355410343223453""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi +Total Standard Deviation in ln(k): 3.355410343223453 +""", +) + +entry( + index = 59, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi", + kinetics = ArrheniusBM(A=(4.93861e+09,'m^3/(mol*s)'), n=-0.904825, w0=(309136,'J/mol'), E0=(71139.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2073520920479286, var=6.057784270319831, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi',), comment="""BM rule fitted to 22 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi + Total Standard Deviation in ln(k): 5.455152685689254"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi +Total Standard Deviation in ln(k): 5.455152685689254""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi +Total Standard Deviation in ln(k): 5.455152685689254 +""", +) + +entry( + index = 60, + label = "Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S_Ext-3S-R", + kinetics = ArrheniusBM(A=(0.00133884,'m^3/(mol*s)'), n=3.20083, w0=(294500,'J/mol'), E0=(49507.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5015801590849759, var=20.76455684709073, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S_Ext-3S-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S_Ext-3S-R + Total Standard Deviation in ln(k): 10.395457186494813"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S_Ext-3S-R +Total Standard Deviation in ln(k): 10.395457186494813""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_4BrCClFINOPSSi->S_Ext-3S-R +Total Standard Deviation in ln(k): 10.395457186494813 +""", +) + +entry( + index = 61, + label = "Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R", + kinetics = ArrheniusBM(A=(2.68282e-07,'m^3/(mol*s)'), n=3.74352, w0=(317500,'J/mol'), E0=(32941.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04847581116853986, var=1.1580754049590416, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R + Total Standard Deviation in ln(k): 2.279172361952245"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R +Total Standard Deviation in ln(k): 2.279172361952245""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R +Total Standard Deviation in ln(k): 2.279172361952245 +""", +) + +entry( + index = 62, + label = "Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_3CH->C", + kinetics = ArrheniusBM(A=(0.00122128,'m^3/(mol*s)'), n=3.07079, w0=(294500,'J/mol'), E0=(46194.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6523332123069664, var=1.3652848766208332, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_3CH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_3CH->C + Total Standard Deviation in ln(k): 3.981469000270202"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_3CH->C +Total Standard Deviation in ln(k): 3.981469000270202""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_3CH->C +Total Standard Deviation in ln(k): 3.981469000270202 +""", +) + +entry( + index = 63, + label = "Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_N-3CH->C", + kinetics = ArrheniusBM(A=(0.00114109,'m^3/(mol*s)'), n=3.14721, w0=(294500,'J/mol'), E0=(35330.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8513968857368823, var=0.31374304267251746, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_N-3CH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_N-3CH->C + Total Standard Deviation in ln(k): 3.2620958073605477"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_N-3CH->C +Total Standard Deviation in ln(k): 3.2620958073605477""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_4BrCClFINOPSSi->S_N-3CH->C +Total Standard Deviation in ln(k): 3.2620958073605477 +""", +) + +entry( + index = 64, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R", + kinetics = ArrheniusBM(A=(3.62446e-07,'m^3/(mol*s)'), n=3.56947, w0=(317500,'J/mol'), E0=(31942.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04026554689668887, var=0.6851733663372017, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R',), comment="""BM rule fitted to 22 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R + Total Standard Deviation in ln(k): 1.76059317692533"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R +Total Standard Deviation in ln(k): 1.76059317692533""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R +Total Standard Deviation in ln(k): 1.76059317692533 +""", +) + +entry( + index = 65, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_3CH->C", + kinetics = ArrheniusBM(A=(0.000303339,'m^3/(mol*s)'), n=2.79083, w0=(317500,'J/mol'), E0=(34632.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=9.04146775158944e-16, var=0.4466415714676377, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_3CH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_3CH->C + Total Standard Deviation in ln(k): 1.3397894721320165"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_3CH->C +Total Standard Deviation in ln(k): 1.3397894721320165""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_3CH->C +Total Standard Deviation in ln(k): 1.3397894721320165 +""", +) + +entry( + index = 66, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_N-3CH->C", + kinetics = ArrheniusBM(A=(0.000276162,'m^3/(mol*s)'), n=3.02811, w0=(317500,'J/mol'), E0=(37940.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0763652085225523e-17, var=0.04146642008410201, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_N-3CH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_N-3CH->C + Total Standard Deviation in ln(k): 0.4082303233307048"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_N-3CH->C +Total Standard Deviation in ln(k): 0.4082303233307048""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_N-3CH->C +Total Standard Deviation in ln(k): 0.4082303233307048 +""", +) + +entry( + index = 67, + label = "Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(0.00093,'m^3/(mol*s)'), n=2.61, w0=(249000,'J/mol'), E0=(30343.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 68, + label = "Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-2S-R", + kinetics = ArrheniusBM(A=(0.000985232,'m^3/(mol*s)'), n=2.86458, w0=(249000,'J/mol'), E0=(28498,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-2S-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-2S-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-2S-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_Ext-4BrCClFINOPSSi-R_Ext-2S-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 69, + label = "Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R", + kinetics = ArrheniusBM(A=(0.000321817,'m^3/(mol*s)'), n=2.90711, w0=(249000,'J/mol'), E0=(28539.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0020972647730856508, var=0.2667906122222293, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R + Total Standard Deviation in ln(k): 1.0407508117630733"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R +Total Standard Deviation in ln(k): 1.0407508117630733""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R +Total Standard Deviation in ln(k): 1.0407508117630733 +""", +) + +entry( + index = 70, + label = "Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-2S-R", + kinetics = ArrheniusBM(A=(3.13216e-05,'m^3/(mol*s)'), n=3.13465, w0=(249000,'J/mol'), E0=(30851,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.0138225838631463e-16, var=0.7561257818316697, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-2S-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-2S-R + Total Standard Deviation in ln(k): 1.7432272762831922"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-2S-R +Total Standard Deviation in ln(k): 1.7432272762831922""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-2S-R +Total Standard Deviation in ln(k): 1.7432272762831922 +""", +) + +entry( + index = 71, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C", + kinetics = ArrheniusBM(A=(1.07972e-11,'m^3/(mol*s)'), n=5.19767, w0=(249000,'J/mol'), E0=(4171.24,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6195246395897674, var=9.521958450185915, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C + Total Standard Deviation in ln(k): 7.742740070687853"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C +Total Standard Deviation in ln(k): 7.742740070687853""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C +Total Standard Deviation in ln(k): 7.742740070687853 +""", +) + +entry( + index = 72, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C", + kinetics = ArrheniusBM(A=(2.59669e-05,'m^3/(mol*s)'), n=3.28114, w0=(249000,'J/mol'), E0=(25464.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.153254969678016, var=3.642686153416635, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C + Total Standard Deviation in ln(k): 4.211264495452325"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C +Total Standard Deviation in ln(k): 4.211264495452325""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C +Total Standard Deviation in ln(k): 4.211264495452325 +""", +) + +entry( + index = 73, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(0.325655,'m^3/(mol*s)'), n=1.9742, w0=(272000,'J/mol'), E0=(65375.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03228217622293969, var=3.0127884002946286, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 3.5608070017646867"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.5608070017646867""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.5608070017646867 +""", +) + +entry( + index = 74, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S", + kinetics = ArrheniusBM(A=(10.7573,'m^3/(mol*s)'), n=1.95659, w0=(249000,'J/mol'), E0=(59651.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06241823742413118, var=6.723437890527555, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S + Total Standard Deviation in ln(k): 5.355026189415012"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S +Total Standard Deviation in ln(k): 5.355026189415012""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S +Total Standard Deviation in ln(k): 5.355026189415012 +""", +) + +entry( + index = 75, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S", + kinetics = ArrheniusBM(A=(202.91,'m^3/(mol*s)'), n=1.28345, w0=(262591,'J/mol'), E0=(54689.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.095304420058149, var=8.51176074522108, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S',), comment="""BM rule fitted to 22 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S + Total Standard Deviation in ln(k): 6.088257296022055"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S +Total Standard Deviation in ln(k): 6.088257296022055""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S +Total Standard Deviation in ln(k): 6.088257296022055 +""", +) + +entry( + index = 76, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R", + kinetics = ArrheniusBM(A=(3.08686e-18,'m^3/(mol*s)'), n=6.98186, w0=(270296,'J/mol'), E0=(12945,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2259351125985472, var=5.353393738772006, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R',), comment="""BM rule fitted to 27 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R + Total Standard Deviation in ln(k): 5.206112312348269"""), + rank = 11, + shortDesc = """BM rule fitted to 27 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R +Total Standard Deviation in ln(k): 5.206112312348269""", + longDesc = +""" +BM rule fitted to 27 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R +Total Standard Deviation in ln(k): 5.206112312348269 +""", +) + +entry( + index = 77, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(0.0407493,'m^3/(mol*s)'), n=2.45388, w0=(249000,'J/mol'), E0=(31893.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.044952847726052, var=20.761768270638864, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_4BrCClFINOPSSi->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 11.760101771282905"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 11.760101771282905""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 11.760101771282905 +""", +) + +entry( + index = 78, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_N-4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(0.00513,'m^3/(mol*s)'), n=2.54, w0=(272000,'J/mol'), E0=(56062.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7208456881689997e-15, var=2.1453318836518373e-29, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_N-4BrCClFINOPSSi->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_N-4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 1.3609210193539073e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 1.3609210193539073e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 1.3609210193539073e-14 +""", +) + +entry( + index = 79, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_Ext-3CS-R", + kinetics = ArrheniusBM(A=(0.0212544,'m^3/(mol*s)'), n=2.75929, w0=(249000,'J/mol'), E0=(32540.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.375424572644175e-15, var=0.00415747184548603, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_Ext-3CS-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_Ext-3CS-R + Total Standard Deviation in ln(k): 0.1292622311437395"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_Ext-3CS-R +Total Standard Deviation in ln(k): 0.1292622311437395""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_Ext-3CS-R +Total Standard Deviation in ln(k): 0.1292622311437395 +""", +) + +entry( + index = 80, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_3CS->S", + kinetics = ArrheniusBM(A=(0.00614548,'m^3/(mol*s)'), n=2.81945, w0=(249000,'J/mol'), E0=(34411,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.894402766999692e-15, var=6.96476892639379, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_3CS->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_3CS->S + Total Standard Deviation in ln(k): 5.290666001739405"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_3CS->S +Total Standard Deviation in ln(k): 5.290666001739405""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_3CS->S +Total Standard Deviation in ln(k): 5.290666001739405 +""", +) + +entry( + index = 81, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_N-3CS->S", + kinetics = ArrheniusBM(A=(0.00244964,'m^3/(mol*s)'), n=2.94489, w0=(249000,'J/mol'), E0=(33558.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.305460834090209e-16, var=1.9611583150125462, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_N-3CS->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_N-3CS->S + Total Standard Deviation in ln(k): 2.8074583125512653"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_N-3CS->S +Total Standard Deviation in ln(k): 2.8074583125512653""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_N-3R->H_N-3CS->S +Total Standard Deviation in ln(k): 2.8074583125512653 +""", +) + +entry( + index = 82, + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C", + kinetics = ArrheniusBM(A=(55790.2,'m^3/(mol*s)'), n=0.50055, w0=(317500,'J/mol'), E0=(32447.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04377427522747485, var=0.3275462580166088, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C + Total Standard Deviation in ln(k): 1.2573287224148515"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C +Total Standard Deviation in ln(k): 1.2573287224148515""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C +Total Standard Deviation in ln(k): 1.2573287224148515 +""", +) + +entry( + index = 83, + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C", + kinetics = ArrheniusBM(A=(20.0752,'m^3/(mol*s)'), n=1.76822, w0=(317500,'J/mol'), E0=(31116.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.015956506795648157, var=0.4796828538377225, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C + Total Standard Deviation in ln(k): 1.4285540088824804"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C +Total Standard Deviation in ln(k): 1.4285540088824804""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C +Total Standard Deviation in ln(k): 1.4285540088824804 +""", +) + +entry( + index = 84, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R", + kinetics = ArrheniusBM(A=(0.00592685,'m^3/(mol*s)'), n=2.82213, w0=(317500,'J/mol'), E0=(29055,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07001943073463741, var=1.8929703388781485, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R',), comment="""BM rule fitted to 24 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R + Total Standard Deviation in ln(k): 2.934148158750102"""), + rank = 11, + shortDesc = """BM rule fitted to 24 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R +Total Standard Deviation in ln(k): 2.934148158750102""", + longDesc = +""" +BM rule fitted to 24 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R +Total Standard Deviation in ln(k): 2.934148158750102 +""", +) + +entry( + index = 85, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C", + kinetics = ArrheniusBM(A=(443.223,'m^3/(mol*s)'), n=1.19946, w0=(317500,'J/mol'), E0=(34136.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008918723417135966, var=1.8598445532241372, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C',), comment="""BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C + Total Standard Deviation in ln(k): 2.756388725445905"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C +Total Standard Deviation in ln(k): 2.756388725445905""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C +Total Standard Deviation in ln(k): 2.756388725445905 +""", +) + +entry( + index = 86, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C", + kinetics = ArrheniusBM(A=(0.0290934,'m^3/(mol*s)'), n=2.61516, w0=(317500,'J/mol'), E0=(27617.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15806653742000057, var=6.551905071355407, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C',), comment="""BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C + Total Standard Deviation in ln(k): 5.528610210279264"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C +Total Standard Deviation in ln(k): 5.528610210279264""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C +Total Standard Deviation in ln(k): 5.528610210279264 +""", +) + +entry( + index = 87, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_Sp-5R!H=3CCSS", + kinetics = ArrheniusBM(A=(15.4598,'m^3/(mol*s)'), n=1.59706, w0=(317500,'J/mol'), E0=(40100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=8.610921668180418e-16, var=2.327449793419232, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_Sp-5R!H=3CCSS',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_Sp-5R!H=3CCSS + Total Standard Deviation in ln(k): 3.058420176650364"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_Sp-5R!H=3CCSS +Total Standard Deviation in ln(k): 3.058420176650364""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_Sp-5R!H=3CCSS +Total Standard Deviation in ln(k): 3.058420176650364 +""", +) + +entry( + index = 88, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS", + kinetics = ArrheniusBM(A=(63.6958,'m^3/(mol*s)'), n=1.51517, w0=(317500,'J/mol'), E0=(38428.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001878874801628208, var=0.21761991682257942, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS',), comment="""BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS + Total Standard Deviation in ln(k): 0.9399246912565254"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS +Total Standard Deviation in ln(k): 0.9399246912565254""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS +Total Standard Deviation in ln(k): 0.9399246912565254 +""", +) + +entry( + index = 89, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(75.3042,'m^3/(mol*s)'), n=1.52456, w0=(317500,'J/mol'), E0=(33920.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.411058067090517e-15, var=0.8114235428826955, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 1.8058463327547583"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 1.8058463327547583""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 1.8058463327547583 +""", +) + +entry( + index = 90, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(60.6,'m^3/(mol*s)'), n=1.55801, w0=(317500,'J/mol'), E0=(34547.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1409471210339054e-15, var=0.06120644243360033, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 0.49597017149143735"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 0.49597017149143735""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 0.49597017149143735 +""", +) + +entry( + index = 91, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_3CS->S", + kinetics = ArrheniusBM(A=(19.6803,'m^3/(mol*s)'), n=1.71128, w0=(317500,'J/mol'), E0=(40709.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.2916382502270627e-15, var=2.0135705987417425, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_3CS->S',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_3CS->S + Total Standard Deviation in ln(k): 2.844725855270249"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_3CS->S +Total Standard Deviation in ln(k): 2.844725855270249""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_3CS->S +Total Standard Deviation in ln(k): 2.844725855270249 +""", +) + +entry( + index = 92, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S", + kinetics = ArrheniusBM(A=(177.699,'m^3/(mol*s)'), n=1.40192, w0=(317500,'J/mol'), E0=(36569,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009926309440726474, var=0.5521710810402327, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S + Total Standard Deviation in ln(k): 1.5146233266514977"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S +Total Standard Deviation in ln(k): 1.5146233266514977""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S +Total Standard Deviation in ln(k): 1.5146233266514977 +""", +) + +entry( + index = 93, + label = "Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R_Ext-3S-R", + kinetics = ArrheniusBM(A=(4.59463,'m^3/(mol*s)'), n=2.0774, w0=(294500,'J/mol'), E0=(33823.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.032177513690579e-14, var=12.445504203658531, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R_Ext-3S-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R_Ext-3S-R + Total Standard Deviation in ln(k): 7.072341730799946"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R_Ext-3S-R +Total Standard Deviation in ln(k): 7.072341730799946""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_3CS->S_Ext-2HS-R_Ext-3S-R +Total Standard Deviation in ln(k): 7.072341730799946 +""", +) + +entry( + index = 94, + label = "Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_5R!H->C", + kinetics = ArrheniusBM(A=(14.6534,'m^3/(mol*s)'), n=2.04407, w0=(294500,'J/mol'), E0=(24375.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09579597121871126, var=0.10514310734442568, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_5R!H->C + Total Standard Deviation in ln(k): 0.8907443390176879"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_5R!H->C +Total Standard Deviation in ln(k): 0.8907443390176879""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_5R!H->C +Total Standard Deviation in ln(k): 0.8907443390176879 +""", +) + +entry( + index = 95, + label = "Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.00192903,'m^3/(mol*s)'), n=3.0727, w0=(294500,'J/mol'), E0=(29450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3881902698267545, var=10.216414683279227, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_N-5R!H->C + Total Standard Deviation in ln(k): 9.895675378337025"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_N-5R!H->C +Total Standard Deviation in ln(k): 9.895675378337025""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_N-2R->C_N-3R->H_N-3CS->S_Ext-2HS-R_N-5R!H->C +Total Standard Deviation in ln(k): 9.895675378337025 +""", +) + +entry( + index = 96, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(380.898,'m^3/(mol*s)'), n=0.934938, w0=(317500,'J/mol'), E0=(70647.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08234403607518832, var=7.245831232226086, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 5.603256826051979"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.603256826051979""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.603256826051979 +""", +) + +entry( + index = 97, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C", + kinetics = ArrheniusBM(A=(4.73341,'m^3/(mol*s)'), n=1.5916, w0=(317500,'J/mol'), E0=(63328,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03868672607114094, var=1.7946619641676695, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C + Total Standard Deviation in ln(k): 2.7828460572863802"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C +Total Standard Deviation in ln(k): 2.7828460572863802""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C +Total Standard Deviation in ln(k): 2.7828460572863802 +""", +) + +entry( + index = 98, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C", + kinetics = ArrheniusBM(A=(29.8975,'m^3/(mol*s)'), n=1.49988, w0=(317500,'J/mol'), E0=(67924.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04706126915169529, var=2.6989100505355466, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C + Total Standard Deviation in ln(k): 3.411695306309034"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C +Total Standard Deviation in ln(k): 3.411695306309034""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C +Total Standard Deviation in ln(k): 3.411695306309034 +""", +) + +entry( + index = 99, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_3R->C", + kinetics = ArrheniusBM(A=(0.154216,'m^3/(mol*s)'), n=2.18909, w0=(317500,'J/mol'), E0=(56362.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.2658081826039391, var=8.107237683030892, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_3R->C + Total Standard Deviation in ln(k): 8.888547138397302"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_3R->C +Total Standard Deviation in ln(k): 8.888547138397302""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_3R->C +Total Standard Deviation in ln(k): 8.888547138397302 +""", +) + +entry( + index = 100, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_N-3R->C", + kinetics = ArrheniusBM(A=(1.33397e-07,'m^3/(mol*s)'), n=4.18658, w0=(317500,'J/mol'), E0=(31750,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6942296889161879, var=5.19091504951638, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_N-3R->C + Total Standard Deviation in ln(k): 6.311799846537147"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_N-3R->C +Total Standard Deviation in ln(k): 6.311799846537147""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H_N-3R->C +Total Standard Deviation in ln(k): 6.311799846537147 +""", +) + +entry( + index = 101, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_3R->C", + kinetics = ArrheniusBM(A=(5.18473e-05,'m^3/(mol*s)'), n=3.04327, w0=(317500,'J/mol'), E0=(48037.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5496790161333472, var=0.5963962519461896, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_3R->C + Total Standard Deviation in ln(k): 2.9292937122174445"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_3R->C +Total Standard Deviation in ln(k): 2.9292937122174445""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_3R->C +Total Standard Deviation in ln(k): 2.9292937122174445 +""", +) + +entry( + index = 102, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3R->C", + kinetics = ArrheniusBM(A=(0.000104098,'m^3/(mol*s)'), n=3.11698, w0=(317500,'J/mol'), E0=(52141.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.21067986745716097, var=0.6348756686514542, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3R->C + Total Standard Deviation in ln(k): 2.1267009795776057"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3R->C +Total Standard Deviation in ln(k): 2.1267009795776057""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3R->C +Total Standard Deviation in ln(k): 2.1267009795776057 +""", +) + +entry( + index = 103, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C", + kinetics = ArrheniusBM(A=(0.00142365,'m^3/(mol*s)'), n=2.39072, w0=(317500,'J/mol'), E0=(33779.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003922005537813955, var=0.1101071823935851, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C + Total Standard Deviation in ln(k): 0.6750735441652626"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C +Total Standard Deviation in ln(k): 0.6750735441652626""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C +Total Standard Deviation in ln(k): 0.6750735441652626 +""", +) + +entry( + index = 104, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C", + kinetics = ArrheniusBM(A=(4.05312,'m^3/(mol*s)'), n=1.73858, w0=(317500,'J/mol'), E0=(43822.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.28401942585150025, var=2.89836193298741, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C + Total Standard Deviation in ln(k): 4.126593147681154"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C +Total Standard Deviation in ln(k): 4.126593147681154""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C +Total Standard Deviation in ln(k): 4.126593147681154 +""", +) + +entry( + index = 105, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(5.84617,'m^3/(mol*s)'), n=1.49611, w0=(317500,'J/mol'), E0=(51849.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06573501842308456, var=4.47986070353437, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 4.408321762636396"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 4.408321762636396""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 4.408321762636396 +""", +) + +entry( + index = 106, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(1494.28,'m^3/(mol*s)'), n=1.33088, w0=(294500,'J/mol'), E0=(55894,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0941889225617271, var=1.1774245321223955, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 2.4119774714536635"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 2.4119774714536635""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 2.4119774714536635 +""", +) + +entry( + index = 107, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(42.4829,'m^3/(mol*s)'), n=1.46962, w0=(317500,'J/mol'), E0=(52924.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2056758129768, var=10.475782606845037, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 7.005361833766911"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 7.005361833766911""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 7.005361833766911 +""", +) + +entry( + index = 108, + label = "Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.29942e-05,'m^3/(mol*s)'), n=3.18988, w0=(317500,'J/mol'), E0=(38065.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0333106001816501e-15, var=2.013570598741806, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_5R!H->C + Total Standard Deviation in ln(k): 2.8447258552702928"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_5R!H->C +Total Standard Deviation in ln(k): 2.8447258552702928""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_5R!H->C +Total Standard Deviation in ln(k): 2.8447258552702928 +""", +) + +entry( + index = 109, + label = "Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(5.52792e-05,'m^3/(mol*s)'), n=3.1083, w0=(317500,'J/mol'), E0=(37030.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3777474669088669e-15, var=1.8875434419906463, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_N-5R!H->C + Total Standard Deviation in ln(k): 2.7542633762269664"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_N-5R!H->C +Total Standard Deviation in ln(k): 2.7542633762269664""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_3R->S_N-4BrCClFINOPSSi->S_Ext-3S-R_N-5R!H->C +Total Standard Deviation in ln(k): 2.7542633762269664 +""", +) + +entry( + index = 110, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R", + kinetics = ArrheniusBM(A=(6.81025e-06,'m^3/(mol*s)'), n=3.1715, w0=(317500,'J/mol'), E0=(36674.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.018616247097733737, var=0.5771529562157245, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R',), comment="""BM rule fitted to 14 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R + Total Standard Deviation in ln(k): 1.569783426757663"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R +Total Standard Deviation in ln(k): 1.569783426757663""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R +Total Standard Deviation in ln(k): 1.569783426757663 +""", +) + +entry( + index = 111, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(0.000123856,'m^3/(mol*s)'), n=2.91347, w0=(317500,'J/mol'), E0=(34418.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0056866487702667, var=0.15207352310321687, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.7960666892489359"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.7960666892489359""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.7960666892489359 +""", +) + +entry( + index = 112, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Sp-5R!H-3CH", + kinetics = ArrheniusBM(A=(2.02602e-05,'m^3/(mol*s)'), n=2.99418, w0=(317500,'J/mol'), E0=(31401.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.8932696805086206e-14, var=1.773215617680309, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Sp-5R!H-3CH',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Sp-5R!H-3CH + Total Standard Deviation in ln(k): 2.6695481791230513"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Sp-5R!H-3CH +Total Standard Deviation in ln(k): 2.6695481791230513""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Sp-5R!H-3CH +Total Standard Deviation in ln(k): 2.6695481791230513 +""", +) + +entry( + index = 113, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_N-Sp-5R!H-3CH", + kinetics = ArrheniusBM(A=(1.51815e-05,'m^3/(mol*s)'), n=3.06732, w0=(317500,'J/mol'), E0=(36222,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.616587100635776e-15, var=1.8371583048114932, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_N-Sp-5R!H-3CH',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_N-Sp-5R!H-3CH + Total Standard Deviation in ln(k): 2.7172542680303793"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_N-Sp-5R!H-3CH +Total Standard Deviation in ln(k): 2.7172542680303793""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_N-Sp-5R!H-3CH +Total Standard Deviation in ln(k): 2.7172542680303793 +""", +) + +entry( + index = 114, + label = "Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R_Ext-2S-R", + kinetics = ArrheniusBM(A=(2.90595e-05,'m^3/(mol*s)'), n=3.18979, w0=(249000,'J/mol'), E0=(27477.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0548379043521012e-15, var=0.03553994326654111, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R_Ext-2S-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R_Ext-2S-R + Total Standard Deviation in ln(k): 0.3779334695863017"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R_Ext-2S-R +Total Standard Deviation in ln(k): 0.3779334695863017""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_3R->S_Ext-3S-R_Ext-2S-R +Total Standard Deviation in ln(k): 0.3779334695863017 +""", +) + +entry( + index = 115, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R", + kinetics = ArrheniusBM(A=(1.01782e-11,'m^3/(mol*s)'), n=5.1829, w0=(249000,'J/mol'), E0=(5186.61,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7348495423344288, var=14.833856239914466, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R + Total Standard Deviation in ln(k): 9.567541772050072"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R +Total Standard Deviation in ln(k): 9.567541772050072""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R +Total Standard Deviation in ln(k): 9.567541772050072 +""", +) + +entry( + index = 116, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R", + kinetics = ArrheniusBM(A=(4.83368e-05,'m^3/(mol*s)'), n=3.20995, w0=(249000,'J/mol'), E0=(29321.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03229632635727639, var=2.7690877446905993, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R + Total Standard Deviation in ln(k): 3.4171412194191744"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R +Total Standard Deviation in ln(k): 3.4171412194191744""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R +Total Standard Deviation in ln(k): 3.4171412194191744 +""", +) + +entry( + index = 117, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.58052,'m^3/(mol*s)'), n=1.86431, w0=(272000,'J/mol'), E0=(65669.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.036674540385570734, var=4.6415632286791455, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 4.411205968546126"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 4.411205968546126""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 4.411205968546126 +""", +) + +entry( + index = 118, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.318433,'m^3/(mol*s)'), n=2.12407, w0=(272000,'J/mol'), E0=(66475.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.610921668180418e-16, var=3.3242586145640645, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 3.655143154322567"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.655143154322567""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.655143154322567 +""", +) + +entry( + index = 119, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.00122069,'m^3/(mol*s)'), n=2.68685, w0=(272000,'J/mol'), E0=(60040.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=8.610921668180418e-16, var=0.29949067578057637, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 1.0971061316503168"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 1.0971061316503168""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 1.0971061316503168 +""", +) + +entry( + index = 120, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C", + kinetics = ArrheniusBM(A=(8.16927e-05,'m^3/(mol*s)'), n=3.42308, w0=(249000,'J/mol'), E0=(51484.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.40286438830249, var=22.327128356111366, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C + Total Standard Deviation in ln(k): 10.4849142403674"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C +Total Standard Deviation in ln(k): 10.4849142403674""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_3R->C +Total Standard Deviation in ln(k): 10.4849142403674 +""", +) + +entry( + index = 121, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C", + kinetics = ArrheniusBM(A=(0.00158501,'m^3/(mol*s)'), n=3.15106, w0=(249000,'J/mol'), E0=(45774.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7817322278639215, var=6.896063717904553, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C + Total Standard Deviation in ln(k): 7.228657292633147"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C +Total Standard Deviation in ln(k): 7.228657292633147""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_5R!H->S_N-3R->C +Total Standard Deviation in ln(k): 7.228657292633147 +""", +) + +entry( + index = 122, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O", + kinetics = ArrheniusBM(A=(6.04742e-05,'m^3/(mol*s)'), n=3.53682, w0=(272000,'J/mol'), E0=(44735.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13600577328471436, var=117.11307444908414, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O + Total Standard Deviation in ln(k): 22.036724349887"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O +Total Standard Deviation in ln(k): 22.036724349887""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O +Total Standard Deviation in ln(k): 22.036724349887 +""", +) + +entry( + index = 123, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O", + kinetics = ArrheniusBM(A=(8897.71,'m^3/(mol*s)'), n=0.762863, w0=(261105,'J/mol'), E0=(57735.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.11486465242533507, var=7.012339137822798, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O',), comment="""BM rule fitted to 19 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O + Total Standard Deviation in ln(k): 5.597307852742134"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O +Total Standard Deviation in ln(k): 5.597307852742134""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O +Total Standard Deviation in ln(k): 5.597307852742134 +""", +) + +entry( + index = 124, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C", + kinetics = ArrheniusBM(A=(0.00063138,'m^3/(mol*s)'), n=2.72973, w0=(272000,'J/mol'), E0=(45623.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001505039884908918, var=0.7554593378624788, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C + Total Standard Deviation in ln(k): 1.746240380020996"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C +Total Standard Deviation in ln(k): 1.746240380020996""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C +Total Standard Deviation in ln(k): 1.746240380020996 +""", +) + +entry( + index = 125, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C", + kinetics = ArrheniusBM(A=(1.23982e-18,'m^3/(mol*s)'), n=7.11048, w0=(269909,'J/mol'), E0=(11921.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.22427056071867568, var=7.192115220925325, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C',), comment="""BM rule fitted to 22 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C + Total Standard Deviation in ln(k): 5.93981631559424"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C +Total Standard Deviation in ln(k): 5.93981631559424""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C +Total Standard Deviation in ln(k): 5.93981631559424 +""", +) + +entry( + index = 126, + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(26.0573,'m^3/(mol*s)'), n=1.51612, w0=(317500,'J/mol'), E0=(24050.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.610921668180418e-17, var=0.4322015750855826, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C_Ext-2C-R + Total Standard Deviation in ln(k): 1.3179537254195421"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 1.3179537254195421""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 1.3179537254195421 +""", +) + +entry( + index = 127, + label = "Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(0.936426,'m^3/(mol*s)'), n=2.24723, w0=(317500,'J/mol'), E0=(31132.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.4443686672721672e-16, var=1.0177168789086954, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C_Ext-2C-R + Total Standard Deviation in ln(k): 2.022415933127977"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 2.022415933127977""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_Sp-5R!H=2C_5R!H->C_N-3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 2.022415933127977 +""", +) + +entry( + index = 128, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C", + kinetics = ArrheniusBM(A=(5277.35,'m^3/(mol*s)'), n=0.962043, w0=(317500,'J/mol'), E0=(52796.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0405316847159589, var=3.454023927111954, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C',), comment="""BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C + Total Standard Deviation in ln(k): 3.8276394496831356"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C +Total Standard Deviation in ln(k): 3.8276394496831356""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C +Total Standard Deviation in ln(k): 3.8276394496831356 +""", +) + +entry( + index = 129, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C", + kinetics = ArrheniusBM(A=(0.348827,'m^3/(mol*s)'), n=2.32595, w0=(317500,'J/mol'), E0=(39769.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03945263744700713, var=0.5800336573371802, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C',), comment="""BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C + Total Standard Deviation in ln(k): 1.6259322766841693"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C +Total Standard Deviation in ln(k): 1.6259322766841693""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C +Total Standard Deviation in ln(k): 1.6259322766841693 +""", +) + +entry( + index = 130, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(0.181589,'m^3/(mol*s)'), n=2.24426, w0=(317500,'J/mol'), E0=(24153.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.024164290124884302, var=2.0221625910255896, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R + Total Standard Deviation in ln(k): 2.91150297511187"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 2.91150297511187""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 2.91150297511187 +""", +) + +entry( + index = 131, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(12782.7,'m^3/(mol*s)'), n=0.833, w0=(317500,'J/mol'), E0=(39748.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.013993924033727474, var=4.115981758489139, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R + Total Standard Deviation in ln(k): 4.102343580134411"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 4.102343580134411""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 4.102343580134411 +""", +) + +entry( + index = 132, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R", + kinetics = ArrheniusBM(A=(150.566,'m^3/(mol*s)'), n=1.44115, w0=(317500,'J/mol'), E0=(41378.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008896832520293687, var=0.12675407312254353, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R',), comment="""BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R + Total Standard Deviation in ln(k): 0.7360904236832122"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R +Total Standard Deviation in ln(k): 0.7360904236832122""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R +Total Standard Deviation in ln(k): 0.7360904236832122 +""", +) + +entry( + index = 133, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(14.1474,'m^3/(mol*s)'), n=1.67094, w0=(317500,'J/mol'), E0=(34184.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.007818845280629075, var=0.5190858533336257, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.4640091093495922"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.4640091093495922""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.4640091093495922 +""", +) + +entry( + index = 134, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_Sp-5C-3C", + kinetics = ArrheniusBM(A=(60.7269,'m^3/(mol*s)'), n=1.52344, w0=(317500,'J/mol'), E0=(33439.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.305460834090209e-16, var=1.7732156176804723, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_Sp-5C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_Sp-5C-3C + Total Standard Deviation in ln(k): 2.669548179123103"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_Sp-5C-3C +Total Standard Deviation in ln(k): 2.669548179123103""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_Sp-5C-3C +Total Standard Deviation in ln(k): 2.669548179123103 +""", +) + +entry( + index = 135, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_N-Sp-5C-3C", + kinetics = ArrheniusBM(A=(62.8616,'m^3/(mol*s)'), n=1.55368, w0=(317500,'J/mol'), E0=(37464.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.411058067090517e-15, var=1.837158304811619, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_N-Sp-5C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_N-Sp-5C-3C + Total Standard Deviation in ln(k): 2.71725426803047"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_N-Sp-5C-3C +Total Standard Deviation in ln(k): 2.71725426803047""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_N-5R!H->S_N-3CS->S_N-Sp-5C-3C +Total Standard Deviation in ln(k): 2.71725426803047 +""", +) + +entry( + index = 136, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(349.269,'m^3/(mol*s)'), n=1.0579, w0=(317500,'J/mol'), E0=(69973.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04946624747382939, var=17.261026676291305, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 8.453237942438196"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 8.453237942438196""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 8.453237942438196 +""", +) + +entry( + index = 137, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.228988,'m^3/(mol*s)'), n=1.78128, w0=(317500,'J/mol'), E0=(63180.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.036397997279162486, var=2.4682504370614042, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 3.241024688337303"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.241024688337303""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.241024688337303 +""", +) + +entry( + index = 138, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.0665415,'m^3/(mol*s)'), n=2.22257, w0=(317500,'J/mol'), E0=(59702.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.128867229747107, var=3.937611656191781, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 9.326991884321862"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 9.326991884321862""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 9.326991884321862 +""", +) + +entry( + index = 139, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(9.35403e-05,'m^3/(mol*s)'), n=2.91782, w0=(317500,'J/mol'), E0=(49877.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.4385527697102232, var=3.9204543891872103, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 7.583857182717773"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 7.583857182717773""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_3R->C_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 7.583857182717773 +""", +) + +entry( + index = 140, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(4.13314e-09,'m^3/(mol*s)'), n=4.54204, w0=(317500,'J/mol'), E0=(31750,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.2343458155994984, var=4.610088382862965, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 7.405761410277548"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 7.405761410277548""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 7.405761410277548 +""", +) + +entry( + index = 141, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.000236897,'m^3/(mol*s)'), n=2.94337, w0=(317500,'J/mol'), E0=(54908.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5214030811476161, var=6.547848804953537, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 6.439927417319847"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 6.439927417319847""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-3R->C_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 6.439927417319847 +""", +) + +entry( + index = 142, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.000399452,'m^3/(mol*s)'), n=2.54537, w0=(317500,'J/mol'), E0=(31702,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3437025027686733, var=1.3075674026009199, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 3.155966907759866"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 3.155966907759866""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_3R->C_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 3.155966907759866 +""", +) + +entry( + index = 143, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C", + kinetics = ArrheniusBM(A=(5.18866e-16,'m^3/(mol*s)'), n=6.4776, w0=(317500,'J/mol'), E0=(7877.05,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11718273055059752, var=1.6666914659043952, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C + Total Standard Deviation in ln(k): 2.8825500821487626"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C +Total Standard Deviation in ln(k): 2.8825500821487626""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C +Total Standard Deviation in ln(k): 2.8825500821487626 +""", +) + +entry( + index = 144, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_N-5CO->C", + kinetics = ArrheniusBM(A=(2.65871e-05,'m^3/(mol*s)'), n=3.25466, w0=(317500,'J/mol'), E0=(17394.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_N-5CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_N-5CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_N-5CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_N-5CO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 145, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_5CO->O", + kinetics = ArrheniusBM(A=(1.05137e-06,'m^3/(mol*s)'), n=3.65502, w0=(317500,'J/mol'), E0=(19286.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_5CO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_5CO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_5CO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 146, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O", + kinetics = ArrheniusBM(A=(81.7556,'m^3/(mol*s)'), n=1.11093, w0=(317500,'J/mol'), E0=(54657.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08119831268982, var=3.8817021078574037, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O + Total Standard Deviation in ln(k): 4.153752067729581"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O +Total Standard Deviation in ln(k): 4.153752067729581""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O +Total Standard Deviation in ln(k): 4.153752067729581 +""", +) + +entry( + index = 147, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S", + kinetics = ArrheniusBM(A=(0.000254077,'m^3/(mol*s)'), n=3.34456, w0=(294500,'J/mol'), E0=(41581.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0071769324355312435, var=2.3093211498828183, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S + Total Standard Deviation in ln(k): 3.064518277901262"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S +Total Standard Deviation in ln(k): 3.064518277901262""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S +Total Standard Deviation in ln(k): 3.064518277901262 +""", +) + +entry( + index = 148, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S", + kinetics = ArrheniusBM(A=(4198.94,'m^3/(mol*s)'), n=1.20272, w0=(294500,'J/mol'), E0=(54758.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09741757981091793, var=1.0437770750767241, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S + Total Standard Deviation in ln(k): 2.292913575204471"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S +Total Standard Deviation in ln(k): 2.292913575204471""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S +Total Standard Deviation in ln(k): 2.292913575204471 +""", +) + +entry( + index = 149, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_Ext-3R-R", + kinetics = ArrheniusBM(A=(6.38794e-08,'m^3/(mol*s)'), n=3.978, w0=(317500,'J/mol'), E0=(23104,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_Ext-3R-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_Ext-3R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 150, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_3R->C", + kinetics = ArrheniusBM(A=(9.49305e-05,'m^3/(mol*s)'), n=2.84136, w0=(317500,'J/mol'), E0=(34837.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4880317614378089, var=11.740517523808274, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_3R->C + Total Standard Deviation in ln(k): 8.095322652174971"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_3R->C +Total Standard Deviation in ln(k): 8.095322652174971""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_3R->C +Total Standard Deviation in ln(k): 8.095322652174971 +""", +) + +entry( + index = 151, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_N-3R->C", + kinetics = ArrheniusBM(A=(0.000164712,'m^3/(mol*s)'), n=3.26193, w0=(317500,'J/mol'), E0=(40468.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7932259541480697, var=51.958821769895444, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_N-3R->C + Total Standard Deviation in ln(k): 18.956218033868687"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_N-3R->C +Total Standard Deviation in ln(k): 18.956218033868687""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-4BrCClFINOPSSi->S_N-3R->C +Total Standard Deviation in ln(k): 18.956218033868687 +""", +) + +entry( + index = 152, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.22276e-07,'m^3/(mol*s)'), n=3.59374, w0=(317500,'J/mol'), E0=(32628.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04893764120994924, var=0.40393660937716264, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.3970884743551029"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.3970884743551029""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.3970884743551029 +""", +) + +entry( + index = 153, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-3CH-R", + kinetics = ArrheniusBM(A=(7.99565e-07,'m^3/(mol*s)'), n=3.36447, w0=(317500,'J/mol'), E0=(37963.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.153863503536176e-14, var=0.007655398737838622, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-3CH-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-3CH-R + Total Standard Deviation in ln(k): 0.17540456725742395"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-3CH-R +Total Standard Deviation in ln(k): 0.17540456725742395""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-3CH-R +Total Standard Deviation in ln(k): 0.17540456725742395 +""", +) + +entry( + index = 154, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Sp-5R!H=3CCHH", + kinetics = ArrheniusBM(A=(0.000276632,'m^3/(mol*s)'), n=2.75658, w0=(317500,'J/mol'), E0=(42173.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.022235845222001054, var=2.4243872931305988, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Sp-5R!H=3CCHH',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Sp-5R!H=3CCHH + Total Standard Deviation in ln(k): 3.17733050261347"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Sp-5R!H=3CCHH +Total Standard Deviation in ln(k): 3.17733050261347""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Sp-5R!H=3CCHH +Total Standard Deviation in ln(k): 3.17733050261347 +""", +) + +entry( + index = 155, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_N-Sp-5R!H=3CCHH", + kinetics = ArrheniusBM(A=(1.01283e-06,'m^3/(mol*s)'), n=3.3304, w0=(317500,'J/mol'), E0=(33000.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.563788484135622e-15, var=2.543419805558462, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_N-Sp-5R!H=3CCHH',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_N-Sp-5R!H=3CCHH + Total Standard Deviation in ln(k): 3.1971720952496043"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_N-Sp-5R!H=3CCHH +Total Standard Deviation in ln(k): 3.1971720952496043""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_N-Sp-5R!H=3CCHH +Total Standard Deviation in ln(k): 3.1971720952496043 +""", +) + +entry( + index = 156, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(9.18435e-05,'m^3/(mol*s)'), n=2.96355, w0=(317500,'J/mol'), E0=(33999.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.2388396337269086e-15, var=0.8114235428827421, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 1.8058463327548095"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 1.8058463327548095""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 1.8058463327548095 +""", +) + +entry( + index = 157, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(6.38863e-05,'m^3/(mol*s)'), n=2.98781, w0=(317500,'J/mol'), E0=(33846.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.1171536438813114e-14, var=0.06120644243364482, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 0.495970171491693"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 0.495970171491693""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 0.495970171491693 +""", +) + +entry( + index = 158, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_5R!H->C", + kinetics = ArrheniusBM(A=(0.000122281,'m^3/(mol*s)'), n=3.13926, w0=(249000,'J/mol'), E0=(31149.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.958984679511045e-15, var=0.24973797734205969, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_5R!H->C + Total Standard Deviation in ln(k): 1.0018421149746142"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_5R!H->C +Total Standard Deviation in ln(k): 1.0018421149746142""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_5R!H->C +Total Standard Deviation in ln(k): 1.0018421149746142 +""", +) + +entry( + index = 159, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0010924,'m^3/(mol*s)'), n=2.69456, w0=(249000,'J/mol'), E0=(45689.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3777474669088669e-15, var=28.035916919514833, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_N-5R!H->C + Total Standard Deviation in ln(k): 10.614862468062919"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_N-5R!H->C +Total Standard Deviation in ln(k): 10.614862468062919""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_3CH->C_Ext-2S-R_N-5R!H->C +Total Standard Deviation in ln(k): 10.614862468062919 +""", +) + +entry( + index = 160, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_5R!H->C", + kinetics = ArrheniusBM(A=(7.79502e-05,'m^3/(mol*s)'), n=3.14646, w0=(249000,'J/mol'), E0=(29617.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.166553000908251e-16, var=1.4248494433636956, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_5R!H->C + Total Standard Deviation in ln(k): 2.3929932740192723"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_5R!H->C +Total Standard Deviation in ln(k): 2.3929932740192723""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_5R!H->C +Total Standard Deviation in ln(k): 2.3929932740192723 +""", +) + +entry( + index = 161, + label = "Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0042243,'m^3/(mol*s)'), n=2.6257, w0=(249000,'J/mol'), E0=(36684.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.967147752817193, var=6.89606371790433, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_N-5R!H->C + Total Standard Deviation in ln(k): 7.694525445781986"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_N-5R!H->C +Total Standard Deviation in ln(k): 7.694525445781986""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_2CS->S_N-3R->S_N-3CH->C_Ext-2S-R_N-5R!H->C +Total Standard Deviation in ln(k): 7.694525445781986 +""", +) + +entry( + index = 162, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.208329,'m^3/(mol*s)'), n=1.92192, w0=(272000,'J/mol'), E0=(64668.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02779143253114869, var=11.89387245274249, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 6.983656623603287"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 6.983656623603287""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 6.983656623603287 +""", +) + +entry( + index = 163, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.124705,'m^3/(mol*s)'), n=2.20292, w0=(272000,'J/mol'), E0=(65417.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7221843336360837e-15, var=3.9427479530338196, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 3.9806729430002163"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.9806729430002163""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.9806729430002163 +""", +) + +entry( + index = 164, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.000903657,'m^3/(mol*s)'), n=2.70222, w0=(272000,'J/mol'), E0=(58538.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.894402766999692e-15, var=5.9615646681069725, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 4.894824431661776"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 4.894824431661776""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 4.894824431661776 +""", +) + +entry( + index = 165, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(3.882e-11,'m^3/(mol*s)'), n=6.08176, w0=(272000,'J/mol'), E0=(39450.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=8.881784197001246e-16, var=3.5126004205114634e-61, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 2.2316040695983044e-15"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 2.2316040695983044e-15""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_5CO->O_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 2.2316040695983044e-15 +""", +) + +entry( + index = 166, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(2.96921e-05,'m^3/(mol*s)'), n=2.97296, w0=(272000,'J/mol'), E0=(46376.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.027099445432831742, var=1.6392319257344832, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 2.6348013560046626"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 2.6348013560046626""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 2.6348013560046626 +""", +) + +entry( + index = 167, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi", + kinetics = ArrheniusBM(A=(12999.2,'m^3/(mol*s)'), n=0.86794, w0=(253182,'J/mol'), E0=(53059.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12209463686639228, var=3.6865599743767437, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi',), comment="""BM rule fitted to 11 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi + Total Standard Deviation in ln(k): 4.155945309329785"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi +Total Standard Deviation in ln(k): 4.155945309329785""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi +Total Standard Deviation in ln(k): 4.155945309329785 +""", +) + +entry( + index = 168, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_N-Sp-5C-4BrCClFINOPSSi", + kinetics = ArrheniusBM(A=(0.00339221,'m^3/(mol*s)'), n=2.69997, w0=(272000,'J/mol'), E0=(53185.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.027645167726293e-16, var=0.6807477725787159, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_N-Sp-5C-4BrCClFINOPSSi',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_N-Sp-5C-4BrCClFINOPSSi + Total Standard Deviation in ln(k): 1.654055599696762"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_N-Sp-5C-4BrCClFINOPSSi +Total Standard Deviation in ln(k): 1.654055599696762""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_N-Sp-5C-4BrCClFINOPSSi +Total Standard Deviation in ln(k): 1.654055599696762 +""", +) + +entry( + index = 169, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C", + kinetics = ArrheniusBM(A=(0.000115636,'m^3/(mol*s)'), n=3.01361, w0=(272000,'J/mol'), E0=(47245.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00019374198799441432, var=1.0322324752660537, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C + Total Standard Deviation in ln(k): 2.0372744183304503"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C +Total Standard Deviation in ln(k): 2.0372744183304503""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C +Total Standard Deviation in ln(k): 2.0372744183304503 +""", +) + +entry( + index = 170, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C", + kinetics = ArrheniusBM(A=(3.88,'m^3/(mol*s)'), n=1.4, w0=(272000,'J/mol'), E0=(44431,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 171, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O", + kinetics = ArrheniusBM(A=(3.16045e-26,'m^3/(mol*s)'), n=10.4017, w0=(264333,'J/mol'), E0=(-4566.59,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8137202181114271, var=10.615334355788283, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O + Total Standard Deviation in ln(k): 11.088749863328255"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O +Total Standard Deviation in ln(k): 11.088749863328255""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O +Total Standard Deviation in ln(k): 11.088749863328255 +""", +) + +entry( + index = 172, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O", + kinetics = ArrheniusBM(A=(6.51682e-09,'m^3/(mol*s)'), n=4.14862, w0=(270789,'J/mol'), E0=(38860,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07532332692547754, var=2.013720702208465, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O',), comment="""BM rule fitted to 19 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O + Total Standard Deviation in ln(k): 3.034086474908031"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O +Total Standard Deviation in ln(k): 3.034086474908031""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O +Total Standard Deviation in ln(k): 3.034086474908031 +""", +) + +entry( + index = 173, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R", + kinetics = ArrheniusBM(A=(30758.9,'m^3/(mol*s)'), n=0.713891, w0=(317500,'J/mol'), E0=(54947.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.032746966070939174, var=5.447921481281428, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R',), comment="""BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R + Total Standard Deviation in ln(k): 4.761487438056783"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R +Total Standard Deviation in ln(k): 4.761487438056783""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R +Total Standard Deviation in ln(k): 4.761487438056783 +""", +) + +entry( + index = 174, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_3R->C", + kinetics = ArrheniusBM(A=(34.803,'m^3/(mol*s)'), n=1.59855, w0=(317500,'J/mol'), E0=(43294.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9928860211485868, var=8.107237683030348, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_3R->C + Total Standard Deviation in ln(k): 8.202813064388687"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_3R->C +Total Standard Deviation in ln(k): 8.202813064388687""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_3R->C +Total Standard Deviation in ln(k): 8.202813064388687 +""", +) + +entry( + index = 175, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-3R->C", + kinetics = ArrheniusBM(A=(0.00946561,'m^3/(mol*s)'), n=2.78699, w0=(317500,'J/mol'), E0=(31750,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9218362828165603, var=5.1909150495160805, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-3R->C + Total Standard Deviation in ln(k): 6.883675710608302"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-3R->C +Total Standard Deviation in ln(k): 6.883675710608302""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-3R->C +Total Standard Deviation in ln(k): 6.883675710608302 +""", +) + +entry( + index = 176, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R", + kinetics = ArrheniusBM(A=(0.00803084,'m^3/(mol*s)'), n=2.82316, w0=(317500,'J/mol'), E0=(26228.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04371997329334815, var=0.9219553772975455, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R',), comment="""BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R + Total Standard Deviation in ln(k): 2.034765878774659"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R +Total Standard Deviation in ln(k): 2.034765878774659""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R +Total Standard Deviation in ln(k): 2.034765878774659 +""", +) + +entry( + index = 177, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_3R->C", + kinetics = ArrheniusBM(A=(35.8438,'m^3/(mol*s)'), n=1.71112, w0=(317500,'J/mol'), E0=(45108.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=8.567867059839517e-14, var=0.44611839864362796, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_3R->C + Total Standard Deviation in ln(k): 1.339004562186042"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_3R->C +Total Standard Deviation in ln(k): 1.339004562186042""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_3R->C +Total Standard Deviation in ln(k): 1.339004562186042 +""", +) + +entry( + index = 178, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_N-3R->C", + kinetics = ArrheniusBM(A=(56.8649,'m^3/(mol*s)'), n=1.72749, w0=(317500,'J/mol'), E0=(53582,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.4500675694456033, var=0.6348756686513871, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_N-3R->C + Total Standard Deviation in ln(k): 5.2407404318097885"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_N-3R->C +Total Standard Deviation in ln(k): 5.2407404318097885""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_N-3R->C +Total Standard Deviation in ln(k): 5.2407404318097885 +""", +) + +entry( + index = 179, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R_Ext-2C-R", + kinetics = ArrheniusBM(A=(110.007,'m^3/(mol*s)'), n=1.36375, w0=(317500,'J/mol'), E0=(31445.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.411058067090517e-15, var=8.097837060469875, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R_Ext-2C-R + Total Standard Deviation in ln(k): 5.704814225193424"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 5.704814225193424""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_3R->C_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 5.704814225193424 +""", +) + +entry( + index = 180, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R_Ext-2C-R", + kinetics = ArrheniusBM(A=(72.0205,'m^3/(mol*s)'), n=1.5324, w0=(317500,'J/mol'), E0=(31168.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.8887373345443345e-16, var=10.35076642840592, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R_Ext-2C-R + Total Standard Deviation in ln(k): 6.4497553835964005"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 6.4497553835964005""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_N-3R->C_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 6.4497553835964005 +""", +) + +entry( + index = 181, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(84.2383,'m^3/(mol*s)'), n=1.51775, w0=(317500,'J/mol'), E0=(39991.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.007518479787444011, var=0.20215427729965116, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.9202510170069755"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.9202510170069755""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.9202510170069755 +""", +) + +entry( + index = 182, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_Sp-7R!H=5R!H", + kinetics = ArrheniusBM(A=(139.299,'m^3/(mol*s)'), n=1.33084, w0=(317500,'J/mol'), E0=(38021.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.837241968382899e-15, var=0.007606726199997144, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_Sp-7R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_Sp-7R!H=5R!H + Total Standard Deviation in ln(k): 0.1748460725872101"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 0.1748460725872101""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 0.1748460725872101 +""", +) + +entry( + index = 183, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_N-Sp-7R!H=5R!H", + kinetics = ArrheniusBM(A=(69.5507,'m^3/(mol*s)'), n=1.50841, w0=(317500,'J/mol'), E0=(34264.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.749829501362376e-16, var=0.26612572665234635, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_N-Sp-7R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_N-Sp-7R!H=5R!H + Total Standard Deviation in ln(k): 1.034190203517799"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_N-Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 1.034190203517799""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-5R!H-R_N-Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 1.034190203517799 +""", +) + +entry( + index = 184, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_3R->C", + kinetics = ArrheniusBM(A=(0.00161828,'m^3/(mol*s)'), n=2.47164, w0=(317500,'J/mol'), E0=(55641.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.472947902811076, var=35.30942718077387, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_3R->C + Total Standard Deviation in ln(k): 15.613357994435821"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_3R->C +Total Standard Deviation in ln(k): 15.613357994435821""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_3R->C +Total Standard Deviation in ln(k): 15.613357994435821 +""", +) + +entry( + index = 185, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_N-3R->C", + kinetics = ArrheniusBM(A=(0.0181847,'m^3/(mol*s)'), n=2.50777, w0=(317500,'J/mol'), E0=(59291.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.684161091946942, var=45.64933145830045, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_N-3R->C + Total Standard Deviation in ln(k): 15.263847728877783"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_N-3R->C +Total Standard Deviation in ln(k): 15.263847728877783""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H_N-3R->C +Total Standard Deviation in ln(k): 15.263847728877783 +""", +) + +entry( + index = 186, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_3R->C", + kinetics = ArrheniusBM(A=(1.06572e-05,'m^3/(mol*s)'), n=2.94577, w0=(317500,'J/mol'), E0=(50445,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.560985788174477, var=1.6419856422771029, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_3R->C + Total Standard Deviation in ln(k): 6.490942124295471"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_3R->C +Total Standard Deviation in ln(k): 6.490942124295471""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_3R->C +Total Standard Deviation in ln(k): 6.490942124295471 +""", +) + +entry( + index = 187, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_N-3R->C", + kinetics = ArrheniusBM(A=(0.00012375,'m^3/(mol*s)'), n=2.88368, w0=(317500,'J/mol'), E0=(55655.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6212330765782702, var=3.4216002655130398, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_N-3R->C + Total Standard Deviation in ln(k): 5.269159493815183"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_N-3R->C +Total Standard Deviation in ln(k): 5.269159493815183""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H_N-3R->C +Total Standard Deviation in ln(k): 5.269159493815183 +""", +) + +entry( + index = 188, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.17983e-06,'m^3/(mol*s)'), n=3.59343, w0=(317500,'J/mol'), E0=(33355.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.6734642928398245e-15, var=1.0177168789087654, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 2.0224159331280624"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 2.0224159331280624""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_N-3R->C_5CO->C_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 2.0224159331280624 +""", +) + +entry( + index = 189, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C", + kinetics = ArrheniusBM(A=(1.26113e-11,'m^3/(mol*s)'), n=4.8106, w0=(317500,'J/mol'), E0=(23677.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08208945360923768, var=2.225430870213649, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C + Total Standard Deviation in ln(k): 3.1968942594020513"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C +Total Standard Deviation in ln(k): 3.1968942594020513""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C +Total Standard Deviation in ln(k): 3.1968942594020513 +""", +) + +entry( + index = 190, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C", + kinetics = ArrheniusBM(A=(0.193475,'m^3/(mol*s)'), n=2.04696, w0=(317500,'J/mol'), E0=(47870,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006494642291235608, var=3.994418155305171, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C + Total Standard Deviation in ln(k): 4.0229898448931785"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C +Total Standard Deviation in ln(k): 4.0229898448931785""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C +Total Standard Deviation in ln(k): 4.0229898448931785 +""", +) + +entry( + index = 191, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S_Ext-3S-R", + kinetics = ArrheniusBM(A=(0.000378441,'m^3/(mol*s)'), n=3.29067, w0=(294500,'J/mol'), E0=(42046.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.30683552942995, var=9.954720634132677, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S_Ext-3S-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S_Ext-3S-R + Total Standard Deviation in ln(k): 9.60866652893314"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S_Ext-3S-R +Total Standard Deviation in ln(k): 9.60866652893314""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_3R->S_Ext-3S-R +Total Standard Deviation in ln(k): 9.60866652893314 +""", +) + +entry( + index = 192, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_3CH->C", + kinetics = ArrheniusBM(A=(0.000168127,'m^3/(mol*s)'), n=3.31719, w0=(294500,'J/mol'), E0=(32767.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8763909524969404, var=0.41538588024913176, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_3CH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_3CH->C + Total Standard Deviation in ln(k): 6.006610645775539"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_3CH->C +Total Standard Deviation in ln(k): 6.006610645775539""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_3CH->C +Total Standard Deviation in ln(k): 6.006610645775539 +""", +) + +entry( + index = 193, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_N-3CH->C", + kinetics = ArrheniusBM(A=(0.00130518,'m^3/(mol*s)'), n=3.25056, w0=(294500,'J/mol'), E0=(36544.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.5846175072348962, var=0.5366865189802562, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_N-3CH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_N-3CH->C + Total Standard Deviation in ln(k): 5.450097719233969"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_N-3CH->C +Total Standard Deviation in ln(k): 5.450097719233969""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_4BrCClFINOPSSi->S_N-3R->S_N-3CH->C +Total Standard Deviation in ln(k): 5.450097719233969 +""", +) + +entry( + index = 194, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R", + kinetics = ArrheniusBM(A=(1.69062e-05,'m^3/(mol*s)'), n=3.05785, w0=(317500,'J/mol'), E0=(38626.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01641759802277024, var=0.2021570600865039, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R + Total Standard Deviation in ln(k): 0.9426168144514403"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R +Total Standard Deviation in ln(k): 0.9426168144514403""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R +Total Standard Deviation in ln(k): 0.9426168144514403 +""", +) + +entry( + index = 195, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Sp-7R!H=5R!H", + kinetics = ArrheniusBM(A=(4.36475e-05,'m^3/(mol*s)'), n=2.9519, w0=(317500,'J/mol'), E0=(38454.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=9.47201383499846e-16, var=0.007606726200006975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Sp-7R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Sp-7R!H=5R!H + Total Standard Deviation in ln(k): 0.17484607258731583"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 0.17484607258731583""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 0.17484607258731583 +""", +) + +entry( + index = 196, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_N-Sp-7R!H=5R!H", + kinetics = ArrheniusBM(A=(0.000117597,'m^3/(mol*s)'), n=2.88236, w0=(317500,'J/mol'), E0=(34154.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3562201627384158e-15, var=0.2661257266523192, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_N-Sp-7R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_N-Sp-7R!H=5R!H + Total Standard Deviation in ln(k): 1.0341902035177475"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_N-Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 1.0341902035177475""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_N-Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 1.0341902035177475 +""", +) + +entry( + index = 197, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.0481574,'m^3/(mol*s)'), n=2.29034, w0=(272000,'J/mol'), E0=(63127.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.8887373345443345e-16, var=49.79105836987804, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 14.145967902635931"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 14.145967902635931""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 14.145967902635931 +""", +) + +entry( + index = 198, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(0.000232678,'m^3/(mol*s)'), n=2.6151, w0=(272000,'J/mol'), E0=(58490.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=3.478203818225993, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 3.7388195349137856"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.7388195349137856""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_Ext-5R!H-R_Ext-4BrCClFINOPSSi-R_Ext-4BrCClFINOPSSi-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.7388195349137856 +""", +) + +entry( + index = 199, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi", + kinetics = ArrheniusBM(A=(1.31512e-05,'m^3/(mol*s)'), n=3.15407, w0=(272000,'J/mol'), E0=(52696.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.3777474669088669e-15, var=6.00116130851357, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi + Total Standard Deviation in ln(k): 4.911053210752405"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 4.911053210752405""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 4.911053210752405 +""", +) + +entry( + index = 200, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi", + kinetics = ArrheniusBM(A=(0.0331181,'m^3/(mol*s)'), n=2.03449, w0=(272000,'J/mol'), E0=(49218.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006635234598803894, var=2.252552323130456, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi + Total Standard Deviation in ln(k): 3.025479153629953"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 3.025479153629953""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 3.025479153629953 +""", +) + +entry( + index = 201, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(0.000101356,'m^3/(mol*s)'), n=3.32729, w0=(249000,'J/mol'), E0=(33214.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013667616071770203, var=0.21646287498870315, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 0.9670551841880897"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 0.9670551841880897""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 0.9670551841880897 +""", +) + +entry( + index = 202, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_N-4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(0.00400332,'m^3/(mol*s)'), n=2.52625, w0=(272000,'J/mol'), E0=(50833.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3777474669088669e-15, var=19.76986215110708, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_N-4BrCClFINOPSSi->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_N-4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 8.913716350271828"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 8.913716350271828""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 8.913716350271828 +""", +) + +entry( + index = 203, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(1.1422e-05,'m^3/(mol*s)'), n=3.31201, w0=(272000,'J/mol'), E0=(46431.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2055290335452585e-15, var=6.001161308513851, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C_Ext-2C-R + Total Standard Deviation in ln(k): 4.911053210752519"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C_Ext-2C-R +Total Standard Deviation in ln(k): 4.911053210752519""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_Sp-5R!H=2C_5R!H->C_Ext-2C-R +Total Standard Deviation in ln(k): 4.911053210752519 +""", +) + +entry( + index = 204, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(0.00118,'m^3/(mol*s)'), n=3, w0=(249000,'J/mol'), E0=(35155.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_4BrCClFINOPSSi->S',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 205, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_N-4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(9.07819e-13,'m^3/(mol*s)'), n=6.54523, w0=(272000,'J/mol'), E0=(28835.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.6645352591003718e-15, var=1.4050401682045853e-60, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_N-4BrCClFINOPSSi->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_N-4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 6.694812208794905e-15"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 6.694812208794905e-15""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_5R!H->O_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 6.694812208794905e-15 +""", +) + +entry( + index = 206, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R", + kinetics = ArrheniusBM(A=(3.75636e-06,'m^3/(mol*s)'), n=3.39984, w0=(270231,'J/mol'), E0=(49804,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.030481786267696046, var=2.1572469046243734, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R',), comment="""BM rule fitted to 13 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R + Total Standard Deviation in ln(k): 3.0210559303198896"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R +Total Standard Deviation in ln(k): 3.0210559303198896""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R +Total Standard Deviation in ln(k): 3.0210559303198896 +""", +) + +entry( + index = 207, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R", + kinetics = ArrheniusBM(A=(0.000847638,'m^3/(mol*s)'), n=2.45089, w0=(272000,'J/mol'), E0=(37705.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.007311331572653886, var=2.0829810984271337, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R + Total Standard Deviation in ln(k): 2.911711397694038"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R +Total Standard Deviation in ln(k): 2.911711397694038""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R +Total Standard Deviation in ln(k): 2.911711397694038 +""", +) + +entry( + index = 208, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R", + kinetics = ArrheniusBM(A=(541.183,'m^3/(mol*s)'), n=1.18659, w0=(317500,'J/mol'), E0=(52006,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0168422787979835, var=14.59106135872072, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R + Total Standard Deviation in ln(k): 7.700054011691474"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 7.700054011691474""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 7.700054011691474 +""", +) + +entry( + index = 209, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_3R->C", + kinetics = ArrheniusBM(A=(428.89,'m^3/(mol*s)'), n=1.28555, w0=(317500,'J/mol'), E0=(43219.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.1076385270609916, var=3.937611656191449, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_3R->C + Total Standard Deviation in ln(k): 6.761090621291252"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_3R->C +Total Standard Deviation in ln(k): 6.761090621291252""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_3R->C +Total Standard Deviation in ln(k): 6.761090621291252 +""", +) + +entry( + index = 210, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_N-3R->C", + kinetics = ArrheniusBM(A=(0.0316441,'m^3/(mol*s)'), n=2.62141, w0=(317500,'J/mol'), E0=(31750,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0735389150915517, var=4.610088382862507, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_N-3R->C + Total Standard Deviation in ln(k): 7.0017239718151565"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_N-3R->C +Total Standard Deviation in ln(k): 7.0017239718151565""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_N-3R->C +Total Standard Deviation in ln(k): 7.0017239718151565 +""", +) + +entry( + index = 211, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C", + kinetics = ArrheniusBM(A=(48.4804,'m^3/(mol*s)'), n=1.64064, w0=(317500,'J/mol'), E0=(41518.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.021721567018700396, var=0.7861118892583977, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C + Total Standard Deviation in ln(k): 1.8320340823237513"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C +Total Standard Deviation in ln(k): 1.8320340823237513""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C +Total Standard Deviation in ln(k): 1.8320340823237513 +""", +) + +entry( + index = 212, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C", + kinetics = ArrheniusBM(A=(77.6048,'m^3/(mol*s)'), n=1.63775, w0=(317500,'J/mol'), E0=(50769.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0026656730735853183, var=1.819305617137978, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C + Total Standard Deviation in ln(k): 2.710717173692484"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C +Total Standard Deviation in ln(k): 2.710717173692484""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C +Total Standard Deviation in ln(k): 2.710717173692484 +""", +) + +entry( + index = 213, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_Sp-8R!H=5R!H", + kinetics = ArrheniusBM(A=(118.666,'m^3/(mol*s)'), n=1.47784, w0=(317500,'J/mol'), E0=(41535.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.8599590803269704e-14, var=0.6725897953292215, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_Sp-8R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_Sp-8R!H=5R!H + Total Standard Deviation in ln(k): 1.6441147527974131"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_Sp-8R!H=5R!H +Total Standard Deviation in ln(k): 1.6441147527974131""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_Sp-8R!H=5R!H +Total Standard Deviation in ln(k): 1.6441147527974131 +""", +) + +entry( + index = 214, + label = "Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_N-Sp-8R!H=5R!H", + kinetics = ArrheniusBM(A=(59.7566,'m^3/(mol*s)'), n=1.55785, w0=(317500,'J/mol'), E0=(38430.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2916382502270627e-14, var=0.5669634519679208, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_N-Sp-8R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_N-Sp-8R!H=5R!H + Total Standard Deviation in ln(k): 1.5095048800962314"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_N-Sp-8R!H=5R!H +Total Standard Deviation in ln(k): 1.5095048800962314""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_N-3R->H_Ext-3CS-R_Ext-3CS-R_N-Sp-5R!H=3CCSS_Ext-3CS-R_Ext-5R!H-R_N-Sp-8R!H=5R!H +Total Standard Deviation in ln(k): 1.5095048800962314 +""", +) + +entry( + index = 215, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.25487e-05,'m^3/(mol*s)'), n=2.96431, w0=(317500,'J/mol'), E0=(41451.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8591943270160467, var=8.675092268907342, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 10.575990911990473"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 10.575990911990473""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_3R->C_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 10.575990911990473 +""", +) + +entry( + index = 216, + label = "Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.0015774,'m^3/(mol*s)'), n=2.72499, w0=(317500,'J/mol'), E0=(42725.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.9510124977991288, var=12.044761294481486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 11.859587480400982"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 11.859587480400982""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-Sp-5BrCCCClFINOOOPSSi=4BrBrCCCCClClFFIINNOOOOPPSSSiSi_Ext-4BrCClFINOPSSi-R_N-5CO->O_N-3R->C_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 11.859587480400982 +""", +) + +entry( + index = 217, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_Sp-7R!H=5R!H", + kinetics = ArrheniusBM(A=(2.37786e-05,'m^3/(mol*s)'), n=3.01805, w0=(317500,'J/mol'), E0=(40183.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.610921668180418e-16, var=0.6725897953291446, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_Sp-7R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_Sp-7R!H=5R!H + Total Standard Deviation in ln(k): 1.6441147527972744"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 1.6441147527972744""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 1.6441147527972744 +""", +) + +entry( + index = 218, + label = "Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_N-Sp-7R!H=5R!H", + kinetics = ArrheniusBM(A=(1.20148e-05,'m^3/(mol*s)'), n=3.09782, w0=(317500,'J/mol'), E0=(37052.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.391570050772014e-15, var=0.5669634519678879, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_N-Sp-7R!H=5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_N-Sp-7R!H=5R!H + Total Standard Deviation in ln(k): 1.5095048800961666"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_N-Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 1.5095048800961666""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_2R->H_N-3R->S_N-4BrCClFINOPSSi->S_Ext-3CH-R_Ext-3CH-R_Ext-5R!H-R_Ext-3CH-R_N-Sp-7R!H=5R!H +Total Standard Deviation in ln(k): 1.5095048800961666 +""", +) + +entry( + index = 219, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi_Ext-4BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.0983678,'m^3/(mol*s)'), n=1.89166, w0=(272000,'J/mol'), E0=(46357.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.534556459657866e-16, var=0.2076282395513497, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi_Ext-4BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi_Ext-4BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 0.9134824336369911"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 0.9134824336369911""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Ext-4BrCClFINOPSSi-R_N-Sp-5C=4BrBrCCClClFFIINNOOPPSSSiSi_Ext-4BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 0.9134824336369911 +""", +) + +entry( + index = 220, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_Ext-3R-R", + kinetics = ArrheniusBM(A=(0.00389628,'m^3/(mol*s)'), n=2.92766, w0=(249000,'J/mol'), E0=(36515.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.102990732322871e-15, var=0.03553994326656973, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_Ext-3R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_Ext-3R-R + Total Standard Deviation in ln(k): 0.3779334695864665"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_Ext-3R-R +Total Standard Deviation in ln(k): 0.3779334695864665""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_Ext-3R-R +Total Standard Deviation in ln(k): 0.3779334695864665 +""", +) + +entry( + index = 221, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H", + kinetics = ArrheniusBM(A=(0.000867266,'m^3/(mol*s)'), n=2.98635, w0=(249000,'J/mol'), E0=(33662.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009029643095896475, var=0.4417425041429647, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H + Total Standard Deviation in ln(k): 1.355108897984193"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H +Total Standard Deviation in ln(k): 1.355108897984193""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H +Total Standard Deviation in ln(k): 1.355108897984193 +""", +) + +entry( + index = 222, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H", + kinetics = ArrheniusBM(A=(0.000616863,'m^3/(mol*s)'), n=3.10857, w0=(249000,'J/mol'), E0=(36138.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0046351408964815715, var=0.1520600357345039, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H + Total Standard Deviation in ln(k): 0.7933900410070241"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H +Total Standard Deviation in ln(k): 0.7933900410070241""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H +Total Standard Deviation in ln(k): 0.7933900410070241 +""", +) + +entry( + index = 223, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R", + kinetics = ArrheniusBM(A=(2.81233e-05,'m^3/(mol*s)'), n=3.13131, w0=(272000,'J/mol'), E0=(50349.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.014604051809093252, var=3.291537364665263, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R + Total Standard Deviation in ln(k): 3.6738031634639032"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R +Total Standard Deviation in ln(k): 3.6738031634639032""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R +Total Standard Deviation in ln(k): 3.6738031634639032 +""", +) + +entry( + index = 224, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C", + kinetics = ArrheniusBM(A=(2.66495e-08,'m^3/(mol*s)'), n=3.99364, w0=(264333,'J/mol'), E0=(48197.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3112914277261781, var=3.159280718550299, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C + Total Standard Deviation in ln(k): 4.345428681780079"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C +Total Standard Deviation in ln(k): 4.345428681780079""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C +Total Standard Deviation in ln(k): 4.345428681780079 +""", +) + +entry( + index = 225, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C", + kinetics = ArrheniusBM(A=(0.000849598,'m^3/(mol*s)'), n=2.78644, w0=(272000,'J/mol'), E0=(57199.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1527304170451045e-17, var=0.29949067578057087, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C + Total Standard Deviation in ln(k): 1.0971061316503046"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C +Total Standard Deviation in ln(k): 1.0971061316503046""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C +Total Standard Deviation in ln(k): 1.0971061316503046 +""", +) + +entry( + index = 226, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R_Ext-2C-R", + kinetics = ArrheniusBM(A=(0.00222758,'m^3/(mol*s)'), n=2.28445, w0=(272000,'J/mol'), E0=(33071.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.870722732412196e-14, var=0.20762823955138776, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R_Ext-2C-R + Total Standard Deviation in ln(k): 0.9134824336371198"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 0.9134824336371198""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 0.9134824336371198 +""", +) + +entry( + index = 227, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_3R->C", + kinetics = ArrheniusBM(A=(10.1009,'m^3/(mol*s)'), n=1.62919, w0=(317500,'J/mol'), E0=(43306.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0048633346027744, var=35.309427180773326, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_3R->C + Total Standard Deviation in ln(k): 14.437266114515372"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_3R->C +Total Standard Deviation in ln(k): 14.437266114515372""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_3R->C +Total Standard Deviation in ln(k): 14.437266114515372 +""", +) + +entry( + index = 228, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_N-3R->C", + kinetics = ArrheniusBM(A=(11.1645,'m^3/(mol*s)'), n=1.76823, w0=(317500,'J/mol'), E0=(50143.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2602343414810055, var=45.649331458300324, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_N-3R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_N-3R->C + Total Standard Deviation in ln(k): 16.711267953837723"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_N-3R->C +Total Standard Deviation in ln(k): 16.711267953837723""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_Ext-2C-R_Ext-2C-R_N-3R->C +Total Standard Deviation in ln(k): 16.711267953837723 +""", +) + +entry( + index = 229, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(35.7817,'m^3/(mol*s)'), n=1.68478, w0=(317500,'J/mol'), E0=(41458,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-9.47201383499846e-16, var=1.4671526163333815, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C_Ext-2C-R + Total Standard Deviation in ln(k): 2.4282569231961437"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 2.4282569231961437""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 2.4282569231961437 +""", +) + +entry( + index = 230, + label = "Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(46.1861,'m^3/(mol*s)'), n=1.70955, w0=(317500,'J/mol'), E0=(50217.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3128566721595518, var=3.42160026551288, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C_Ext-2C-R + Total Standard Deviation in ln(k): 7.006907221406256"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 7.006907221406256""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_2R->C_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_N-Sp-6R!H=5C_Ext-2C-R_N-3R->C_Ext-2C-R +Total Standard Deviation in ln(k): 7.006907221406256 +""", +) + +entry( + index = 231, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H_Ext-2C-R", + kinetics = ArrheniusBM(A=(7.25e-05,'m^3/(mol*s)'), n=3.21, w0=(249000,'J/mol'), E0=(25061.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_3R->H_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 232, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_3CS->S", + kinetics = ArrheniusBM(A=(0.00106023,'m^3/(mol*s)'), n=3.03645, w0=(249000,'J/mol'), E0=(36913.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.7561257818317645, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_3CS->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_3CS->S + Total Standard Deviation in ln(k): 1.7432272762833005"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_3CS->S +Total Standard Deviation in ln(k): 1.7432272762833005""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_3CS->S +Total Standard Deviation in ln(k): 1.7432272762833005 +""", +) + +entry( + index = 233, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_N-3CS->S", + kinetics = ArrheniusBM(A=(0.000240974,'m^3/(mol*s)'), n=3.2319, w0=(249000,'J/mol'), E0=(34976.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7867662461474368e-15, var=0.24973797734199882, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_N-3CS->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_N-3CS->S + Total Standard Deviation in ln(k): 1.0018421149744918"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_N-3CS->S +Total Standard Deviation in ln(k): 1.0018421149744918""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_Ext-4BrCClFINOPSSi-R_N-5R!H->S_N-5CO->O_Sp-5C-4BrCClFINOPSSi_4BrCClFINOPSSi->S_N-3R->H_N-3CS->S +Total Standard Deviation in ln(k): 1.0018421149744918 +""", +) + +entry( + index = 234, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R", + kinetics = ArrheniusBM(A=(1.36412e-05,'m^3/(mol*s)'), n=3.17809, w0=(272000,'J/mol'), E0=(49943.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.018775013366061726, var=8.299059303874646, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R + Total Standard Deviation in ln(k): 5.822431839722577"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 5.822431839722577""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 5.822431839722577 +""", +) + +entry( + index = 235, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Sp-6R!H=5C", + kinetics = ArrheniusBM(A=(8.31698e-05,'m^3/(mol*s)'), n=3.00467, w0=(272000,'J/mol'), E0=(52246.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.305460834090209e-16, var=3.9427479530334866, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Sp-6R!H=5C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Sp-6R!H=5C + Total Standard Deviation in ln(k): 3.980672943000045"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Sp-6R!H=5C +Total Standard Deviation in ln(k): 3.980672943000045""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Sp-6R!H=5C +Total Standard Deviation in ln(k): 3.980672943000045 +""", +) + +entry( + index = 236, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_N-Sp-6R!H=5C", + kinetics = ArrheniusBM(A=(0.000715253,'m^3/(mol*s)'), n=2.79472, w0=(272000,'J/mol'), E0=(52049.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.8887373345443345e-16, var=5.961564668106701, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_N-Sp-6R!H=5C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_N-Sp-6R!H=5C + Total Standard Deviation in ln(k): 4.894824431661662"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_N-Sp-6R!H=5C +Total Standard Deviation in ln(k): 4.894824431661662""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_N-Sp-6R!H=5C +Total Standard Deviation in ln(k): 4.894824431661662 +""", +) + +entry( + index = 237, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(0.0046576,'m^3/(mol*s)'), n=2.32839, w0=(249000,'J/mol'), E0=(32672.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_4BrCClFINOPSSi->S',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 238, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-4BrCClFINOPSSi->S", + kinetics = ArrheniusBM(A=(4.22798e-05,'m^3/(mol*s)'), n=3.05049, w0=(272000,'J/mol'), E0=(56309.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.305460834090209e-16, var=3.324258614563852, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-4BrCClFINOPSSi->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-4BrCClFINOPSSi->S + Total Standard Deviation in ln(k): 3.6551431543224493"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 3.6551431543224493""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Sp-6R!H=5C_N-4BrCClFINOPSSi->S +Total Standard Deviation in ln(k): 3.6551431543224493 +""", +) + +entry( + index = 239, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_Sp-6R!H=5C", + kinetics = ArrheniusBM(A=(3.43735e-05,'m^3/(mol*s)'), n=3.04343, w0=(272000,'J/mol'), E0=(52292.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.0666212003633003e-15, var=49.791058369876545, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_Sp-6R!H=5C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_Sp-6R!H=5C + Total Standard Deviation in ln(k): 14.145967902635721"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_Sp-6R!H=5C +Total Standard Deviation in ln(k): 14.145967902635721""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_Sp-6R!H=5C +Total Standard Deviation in ln(k): 14.145967902635721 +""", +) + +entry( + index = 240, + label = "Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_N-Sp-6R!H=5C", + kinetics = ArrheniusBM(A=(0.000116203,'m^3/(mol*s)'), n=2.91849, w0=(272000,'J/mol'), E0=(50554,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7221843336360836e-16, var=3.4782038182257122, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_N-Sp-6R!H=5C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_N-Sp-6R!H=5C + Total Standard Deviation in ln(k): 3.7388195349136355"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_N-Sp-6R!H=5C +Total Standard Deviation in ln(k): 3.7388195349136355""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-2R->H_N-2CS->S_3R->H_Ext-2C-R_N-Sp-5R!H=2C_N-5R!H->O_Ext-5C-R_Ext-2C-R_Ext-2C-R_N-Sp-6R!H=5C +Total Standard Deviation in ln(k): 3.7388195349136355 +""", ) diff --git a/input/kinetics/families/SubstitutionS/training/dictionary.txt b/input/kinetics/families/SubstitutionS/training/dictionary.txt index e30195b6f7..ab1ae7141f 100644 --- a/input/kinetics/families/SubstitutionS/training/dictionary.txt +++ b/input/kinetics/families/SubstitutionS/training/dictionary.txt @@ -1,12 +1,107 @@ -CH4S3-6 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *3 S u0 p2 c0 {1,S} {3,S} -3 S u0 p2 c0 {2,S} {8,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +H +multiplicity 2 +1 *3 H u1 p0 c0 + +CH4S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +H2S +1 *1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H6S +1 *1 S u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H8S +1 *1 S u0 p2 c0 {2,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C4H10S +1 *1 S u0 p2 c0 {2,S} {15,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} C2H4S 1 *1 S u0 p2 c0 {2,S} {7,S} @@ -17,10 +112,79 @@ C2H4S 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} -C4H7-2 +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C3H6S +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6S-2 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H8S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C4H7 multiplicity 2 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} 3 C u0 p0 c0 {2,S} {4,D} {9,S} 4 C u0 p0 c0 {3,D} {10,S} {11,S} 5 H u0 p0 c0 {1,S} @@ -31,110 +195,252 @@ multiplicity 2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -C5H7-2 +C5H10S +1 *1 S u0 p2 c0 {2,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C5H9 multiplicity 2 1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} 2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -CH4S3 -1 S u0 p2 c0 {2,S} {4,S} -2 *1 S u0 p2 c0 {1,S} {3,S} -3 *2 S u0 p2 c0 {2,S} {8,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} +C3H4S +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} -CH4S2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +C3H3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} -C3H8S-6 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +C4H6S +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} -C3H6S-11 -1 *1 S u0 p2 c0 {3,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {1,S} +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C6H12S-4 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} +C5H8S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} -C5H9-2 +C5H7 multiplicity 2 1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} 2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C2H6S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +CH4S-2 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} + +C3H8S-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H10S-2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C6H12S-2 +C5H12S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C3H6S-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H8S-2 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8S-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H10S-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C6H12S 1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} 6 C u0 p0 c0 {2,S} {7,D} {17,S} 7 C u0 p0 c0 {6,D} {18,S} {19,S} 8 H u0 p0 c0 {3,S} @@ -150,14 +456,43 @@ C6H12S-2 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} -C6H12S-3 +C4H6S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C5H8S-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C6H10S 1 *1 S u0 p2 c0 {2,S} {5,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} 5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} @@ -167,66 +502,53 @@ C6H12S-3 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} -C5H8S -1 *1 S u0 p2 c0 {2,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +C3H8S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -CH3 -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -C3H4S-4 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} - -C3H4S-3 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} +C2H6S-3 +1 *1 S u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} -C3H4S-2 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} +C4H10S-3 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C3H8S +C3H8S-4 1 *1 S u0 p2 c0 {2,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} 4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} 5 H u0 p0 c0 {2,S} @@ -236,93 +558,48 @@ C3H8S 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} - -H -multiplicity 2 -1 *3 H u1 p0 c0 - -C2H6S3-2 -1 *3 S u0 p2 c0 {3,S} {4,S} -2 S u0 p2 c0 {3,S} {5,S} -3 *1 S u0 p2 c0 {1,S} {2,S} -4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - -CHO -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *2 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} - -HS2 -multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *2 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C2H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {1,S} -C2H6S2-4 -1 *3 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {4,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +C5H12S-2 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -CH3S-2 -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -C3H6S-12 -1 *1 S u0 p2 c0 {2,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +C4H10S-4 +1 *1 S u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {1,S} - -C3H5-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {1,S} -C3H6S-10 +C3H6S-4 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {4,D} {8,S} 4 C u0 p0 c0 {3,D} {9,S} {10,S} 5 H u0 p0 c0 {2,S} @@ -332,28 +609,6 @@ C3H6S-10 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -C3H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C3H5-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - C2H4S-2 1 *1 S u0 p2 c0 {2,S} {7,S} 2 C u0 p0 c0 {1,S} {3,D} {4,S} @@ -363,323 +618,363 @@ C2H4S-2 6 H u0 p0 c0 {3,S} 7 *3 H u0 p0 c0 {1,S} -C2H4S-3 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {1,S} - -C2H4S-4 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {1,S} - -C2H6S-6 -1 *1 S u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} - -C4H6S -1 *1 S u0 p2 c0 {2,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} - -C4H6S-6 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} +C4H8S-4 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C3H7 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +C3H6S-5 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {1,S} + +C4H8S-5 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C4H6S-4 +C3H6S-6 1 *1 S u0 p2 c0 {2,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} - -C3H5 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *2 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -C4H6S-2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} -6 H u0 p0 c0 {2,S} +C5H10S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} - -C3H3 -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -HS -multiplicity 2 -1 *2 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C4H6S-8 -1 *1 S u0 p2 c0 {2,S} {10,S} +C4H8S-6 +1 *1 S u0 p2 c0 {2,S} {13,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {1,S} -C4H10S-8 -1 *1 S u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +C6H12S-2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 *2 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} -C4H10S-9 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} -3 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} +C5H10S-4 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {1,S} -C3H6S-9 +C4H6S-3 1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} -C4H10S-2 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +C3H4S-2 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C5H8S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} -C4H10S-3 -1 *1 S u0 p2 c0 {2,S} {5,S} +C4H6S-4 +1 *1 S u0 p2 c0 {2,S} {10,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C6H10S-2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} -C4H10S-4 -1 *1 S u0 p2 c0 {2,S} {15,S} +C5H8S-4 +1 *1 S u0 p2 c0 {2,S} {13,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {3,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} -C4H10S-5 -1 *1 S u0 p2 c0 {2,S} {15,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +CH3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C4H10S-6 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +CH4S-3 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} -C4H10S-7 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +CH4S2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +H2S2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {2,S} + +C2H6S2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} -C3H8S-8 -1 *1 S u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} +CH4S2-2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {2,S} + +H2S2-2 +1 *2 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HS +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH4S2-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH4S2-4 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH3S +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H6S2-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 *2 H u0 p0 c0 {1,S} -CH4S3-8 -1 *3 S u0 p2 c0 {2,S} {4,S} -2 *1 S u0 p2 c0 {1,S} {3,S} -3 S u0 p2 c0 {2,S} {8,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +C2H6S-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -CH4S3-5 +H2S3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {5,S} +3 *2 S u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +H2S3-2 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {5,S} +3 *1 S u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +HS2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4S3 1 S u0 p2 c0 {2,S} {4,S} 2 *1 S u0 p2 c0 {1,S} {3,S} -3 *3 S u0 p2 c0 {2,S} {8,S} +3 *2 S u0 p2 c0 {2,S} {8,S} 4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 5 H u0 p0 c0 {4,S} 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -CH4S3-4 -1 *2 S u0 p2 c0 {2,S} {4,S} -2 *1 S u0 p2 c0 {1,S} {3,S} +CH4S3-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 S u0 p2 c0 {1,S} {3,S} 3 S u0 p2 c0 {2,S} {8,S} 4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 5 H u0 p0 c0 {4,S} @@ -687,62 +982,6 @@ CH4S3-4 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -C3H8S-3 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C3H8S-2 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C3H8S-5 -1 *1 S u0 p2 c0 {2,S} {12,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} - -C3H8S-4 -1 *1 S u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 *3 H u0 p0 c0 {1,S} - CH4S3-3 1 *1 S u0 p2 c0 {2,S} {4,S} 2 S u0 p2 c0 {1,S} {3,S} @@ -753,9 +992,16 @@ CH4S3-3 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -CH4S3-2 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *2 S u0 p2 c0 {1,S} {3,S} +H2S3-3 +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} + +CH4S3-4 +1 *2 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} 3 S u0 p2 c0 {2,S} {8,S} 4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 5 H u0 p0 c0 {4,S} @@ -763,76 +1009,210 @@ CH4S3-2 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -C4H8S-12 -1 *1 S u0 p2 c0 {2,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {4,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} +C2H6S3 +1 S u0 p2 c0 {3,S} {5,S} +2 *2 S u0 p2 c0 {3,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {2,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CH4S2-5 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +C2H6S2-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {1,S} -C4H8S-10 -1 *1 S u0 p2 c0 {3,S} {4,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {2,S} +H2S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +H-2 +multiplicity 2 +1 *2 H u1 p0 c0 + +C2H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H6S-5 +1 *1 S u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} + +C3H8S-5 +1 *1 S u0 p2 c0 {2,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C4H9-2 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} -C4H8S-11 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +C4H10S-5 +1 *1 S u0 p2 c0 {2,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -CH3S +C2H3-2 multiplicity 2 -1 *2 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4S-3 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} 4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6S-7 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C3H8S-7 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +C3H6S-8 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C4H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -C4H8S +C4H8S-7 1 *1 S u0 p2 c0 {2,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {5,D} {10,S} 5 C u0 p0 c0 {4,D} {11,S} {12,S} @@ -845,148 +1225,224 @@ C4H8S 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {1,S} -C3H6S -1 *1 S u0 p2 c0 {3,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} - -C2H3 +C5H9-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -H2S3-5 -1 *3 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *1 S u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} - -H2S3-4 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u0 p2 c0 {1,S} {4,S} -3 S u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -H2S3-6 -1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *1 S u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {3,S} +C5H10S-5 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} -H2S3-3 -1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *1 S u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {3,S} +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -H2S3-2 -1 *2 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {5,S} -3 *1 S u0 p2 c0 {1,S} {4,S} -4 H u0 p0 c0 {3,S} +C3H4S-3 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} -C5H8S-7 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H6S-5 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C5H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C5H8S-5 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} 5 C u0 p0 c0 {2,S} {6,T} 6 C u0 p0 c0 {5,T} {14,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} -C5H8S-6 +CH4S-4 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +C3H8S-6 1 *1 S u0 p2 c0 {2,S} {4,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} -7 H u0 p0 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -C5H8S-5 -1 *1 S u0 p2 c0 {2,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +C4H10S-6 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C5H8S-4 -1 *1 S u0 p2 c0 {2,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +C5H12S-3 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -C5H8S-3 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} +C3H6S-9 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H8S-8 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8S-9 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C5H8S-2 +C5H10S-6 1 *1 S u0 p2 c0 {2,S} {4,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} @@ -994,188 +1450,125 @@ C5H8S-2 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C4H6S-7 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +C6H12S-3 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} - -CH2OS -1 *1 S u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {3,D} -3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} - -C2H6S-4 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C2H6S-5 -1 *1 S u0 p2 c0 {2,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -C3H7-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} -C4H6S-5 -1 *1 S u0 p2 c0 {2,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +C4H6S-6 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {2,S} {5,T} 5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {5,S} -H-2 -multiplicity 2 -1 *2 H u1 p0 c0 - -C2H6S-2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} - -C2H6S-3 -1 *1 S u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *3 H u0 p0 c0 {1,S} - -C2H3-2 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C4H6S-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} -6 H u0 p0 c0 {2,S} +C5H8S-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} -C5H12S -1 *1 S u0 p2 c0 {2,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 H u0 p0 c0 {3,S} +C6H10S-3 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} -CH4S -1 *1 S u0 p2 c0 {2,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} +C2H6S-6 +1 *1 S u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} -C5H12S-3 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +C3H8S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -C5H12S-2 -1 *1 S u0 p2 c0 {2,S} {6,S} +C3H8S-8 +1 *1 S u0 p2 c0 {2,S} {12,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *2 H u0 p0 c0 {1,S} + +C4H10S-7 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} @@ -1185,30 +1578,23 @@ C5H12S-2 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -C6H12S -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} +C4H10S-8 +1 *1 S u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {1,S} C5H12S-4 1 *1 S u0 p2 c0 {2,S} {6,S} @@ -1230,84 +1616,43 @@ C5H12S-4 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -CH3-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -HS2-2 -multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C3H4S +C2H4S-4 1 *1 S u0 p2 c0 {2,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} - -H2S-2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} - -C4H8S-8 -1 *1 S u0 p2 c0 {3,S} {4,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} -C4H8S-9 +C3H6S-10 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C4H9-2 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +C3H6S-11 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} -C4H8S-4 +C4H8S-10 1 *1 S u0 p2 c0 {3,S} {4,S} 2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 C u0 p0 c0 {1,S} {2,S} {5,D} 5 C u0 p0 c0 {4,D} {12,S} {13,S} 6 H u0 p0 c0 {2,S} @@ -1319,10 +1664,22 @@ C4H8S-4 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -C4H8S-5 +C3H6S-12 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} + +C4H8S-11 1 *1 S u0 p2 c0 {2,S} {3,S} 2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {2,S} {5,D} {11,S} 5 C u0 p0 c0 {4,D} {12,S} {13,S} 6 H u0 p0 c0 {2,S} @@ -1334,7 +1691,7 @@ C4H8S-5 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -C4H8S-6 +C4H8S-12 1 *1 S u0 p2 c0 {2,S} {13,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} @@ -1347,124 +1704,116 @@ C4H8S-6 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {1,S} +13 *2 H u0 p0 c0 {1,S} -C4H8S-7 -1 *1 S u0 p2 c0 {2,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +C5H10S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C5H10S-8 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {4,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *2 H u0 p0 c0 {1,S} -C4H8S-2 -1 *1 S u0 p2 c0 {3,S} {4,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +C6H12S-4 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} -C4H8S-3 +C3H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C4H6S-7 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C3H6S-7 -1 *1 S u0 p2 c0 {3,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} -C3H6S-6 +C4H6S-8 1 *1 S u0 p2 c0 {2,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *3 H u0 p0 c0 {1,S} - -C3H6S-5 -1 *1 S u0 p2 c0 {3,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *3 H u0 p0 c0 {1,S} - -C3H6S-4 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} -C3H6S-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +C5H8S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C3H6S-2 -1 *1 S u0 p2 c0 {2,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} C5H8S-8 1 *1 S u0 p2 c0 {2,S} {13,S} @@ -1482,141 +1831,14 @@ C5H8S-8 13 *2 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} -H2S -1 *1 S u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *3 H u0 p0 c0 {1,S} - -C3H6S-8 -1 *1 S u0 p2 c0 {2,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} - -C3H3-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -C2H6S -1 *1 S u0 p2 c0 {2,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -C5H10S-8 -1 *1 S u0 p2 c0 {2,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 *2 H u0 p0 c0 {1,S} - -C5H10S-5 -1 *1 S u0 p2 c0 {2,S} {16,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {1,S} - -C5H10S-4 -1 *1 S u0 p2 c0 {2,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 *3 H u0 p0 c0 {1,S} - -C5H10S-7 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} - -C5H10S-6 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} - -C5H10S-3 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +C6H10S-4 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} -7 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} @@ -1624,47 +1846,55 @@ C5H10S-3 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} -C5H10S-2 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +H2S2-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -CH4S2-2 +CH4S2-6 1 S u0 p2 c0 {2,S} {3,S} 2 *1 S u0 p2 c0 {1,S} {7,S} 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} -CH4S2-3 +HS-2 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2S2-4 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 S u0 p2 c0 {1,S} {7,S} +2 *3 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH4S2-7 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {7,S} 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} -CH4S2-4 -1 *2 S u0 p2 c0 {2,S} {3,S} +CH3S-2 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4S2-8 +1 *3 S u0 p2 c0 {2,S} {3,S} 2 *1 S u0 p2 c0 {1,S} {7,S} 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 4 H u0 p0 c0 {3,S} @@ -1672,180 +1902,91 @@ CH4S2-4 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} -CH4S2-5 +C2H6S2-4 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +H2S3-4 1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} +2 *3 S u0 p2 c0 {1,S} {4,S} +3 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} -CH4S2-6 +HS2-2 +multiplicity 2 1 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} +2 *3 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2S3-5 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {2,S} -CH4S2-7 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} - -C5H10S -1 *1 S u0 p2 c0 {2,S} {16,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {1,S} - -C4H10S -1 *1 S u0 p2 c0 {2,S} {15,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} - -C4H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} - -C2H6OS -1 *1 S u0 p2 c0 {3,S} {9,S} -2 O u0 p2 c0 {3,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +CH4S3-5 +1 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 *3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} -H2S3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {5,S} -3 *2 S u0 p2 c0 {1,S} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {2,S} +CH4S3-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} -H2S2 +H2S3-6 1 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 *3 H u0 p0 c0 {2,S} - -C6H10S-4 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} - -C6H10S-2 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {3,S} -C6H10S-3 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} +CH4S3-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} -C2H6S2 -1 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {4,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +CH4S3-8 +1 *3 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} -C2H6S3 -1 S u0 p2 c0 {3,S} {5,S} -2 *2 S u0 p2 c0 {3,S} {4,S} +C2H6S3-2 +1 *3 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,S} {5,S} 3 *1 S u0 p2 c0 {1,S} {2,S} -4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} @@ -1853,151 +1994,47 @@ C2H6S3 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -C6H10S -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} - -C2H6S2-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C2H6S2-2 +C4H10S-9 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 S u0 p2 c0 {1,S} {4,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C4H9 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} - -C5H7 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} - -C5H9 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C4H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} +CH2OS +1 *1 S u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -C4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -HS-2 +CHO multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CH4S-3 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -CH4S-2 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +1 O u0 p2 c0 {2,D} +2 *2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {1,S} -CH4S-4 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {1,S} +C2H6OS +1 *1 S u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} C2H5O multiplicity 2 @@ -2010,40 +2047,3 @@ multiplicity 2 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} -H2S2-2 -1 *2 S u0 p2 c0 {2,S} {4,S} -2 *1 S u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {1,S} - -H2S2-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -H2S2-4 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CH4S2-8 -1 *3 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} - -CH4S3-7 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 S u0 p2 c0 {1,S} {3,S} -3 S u0 p2 c0 {2,S} {8,S} -4 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} - diff --git a/input/kinetics/families/SubstitutionS/training/reactions.py b/input/kinetics/families/SubstitutionS/training/reactions.py index 68fbdb9d38..3f62da0fe6 100644 --- a/input/kinetics/families/SubstitutionS/training/reactions.py +++ b/input/kinetics/families/SubstitutionS/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "SubstitutionS/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ @@ -11,18 +11,11 @@ index = 0, label = "H + CH4S <=> H2S + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.04e+08, 'cm^3/(mol*s)'), - n = 1.49, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.04e+08,'cm^3/(mol*s)'), n=1.49, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);HJ """, ) @@ -31,18 +24,11 @@ index = 1, label = "H + C2H6S <=> H2S + C2H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.06e+07, 'cm^3/(mol*s)'), - n = 2.13, - Ea = (15.439, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.06e+07,'cm^3/(mol*s)'), n=2.13, Ea=(15.439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsHH);HJ """, ) @@ -51,18 +37,11 @@ index = 2, label = "H + C3H8S <=> H2S + C3H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.84e+08, 'cm^3/(mol*s)'), - n = 1.59, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.84e+08,'cm^3/(mol*s)'), n=1.59, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsCsH);HJ """, ) @@ -71,18 +50,11 @@ index = 3, label = "H + C4H10S <=> H2S + C4H9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.79e+08, 'cm^3/(mol*s)'), - n = 1.63, - Ea = (10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.79e+08,'cm^3/(mol*s)'), n=1.63, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsCsCs);HJ """, ) @@ -91,18 +63,11 @@ index = 4, label = "H + C2H4S <=> H2S + C2H3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.9e+08, 'cm^3/(mol*s)'), - n = 1.54, - Ea = (25.1877, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.54, Ea=(25.1877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCds(H);HJ """, ) @@ -111,18 +76,11 @@ index = 5, label = "H + C3H6S <=> H2S + C3H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.19e+06, 'cm^3/(mol*s)'), - n = 2.44, - Ea = (25.7316, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.19e+06,'cm^3/(mol*s)'), n=2.44, Ea=(25.7316,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCds(Cs);HJ """, ) @@ -131,18 +89,11 @@ index = 6, label = "H + C3H6S-2 <=> H2S + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.42e+08, 'cm^3/(mol*s)'), - n = 1.66, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.42e+08,'cm^3/(mol*s)'), n=1.66, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CdHH);HJ """, ) @@ -151,18 +102,11 @@ index = 7, label = "H + C4H8S <=> H2S + C4H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.93e+08, 'cm^3/(mol*s)'), - n = 1.57, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.93e+08,'cm^3/(mol*s)'), n=1.57, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CdCsH);HJ """, ) @@ -171,18 +115,11 @@ index = 8, label = "H + C5H10S <=> H2S + C5H9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.66e+08, 'cm^3/(mol*s)'), - n = 1.56, - Ea = (7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.66e+08,'cm^3/(mol*s)'), n=1.56, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CdCsCs);HJ """, ) @@ -191,18 +128,11 @@ index = 9, label = "H + C3H4S <=> H2S + C3H3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.81e+08, 'cm^3/(mol*s)'), - n = 1.57, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.81e+08,'cm^3/(mol*s)'), n=1.57, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CtHH);HJ """, ) @@ -211,18 +141,11 @@ index = 10, label = "H + C4H6S <=> H2S + C4H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.79e+08, 'cm^3/(mol*s)'), - n = 1.49, - Ea = (10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.79e+08,'cm^3/(mol*s)'), n=1.49, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CtCsH);HJ """, ) @@ -231,18 +154,11 @@ index = 11, label = "H + C5H8S <=> H2S + C5H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.76e+08, 'cm^3/(mol*s)'), - n = 1.51, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.76e+08,'cm^3/(mol*s)'), n=1.51, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CtCsCs);HJ """, ) @@ -251,18 +167,11 @@ index = 12, label = "H + C2H6S-2 <=> CH4S-2 + CH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.28e+08, 'cm^3/(mol*s)'), - n = 1.52, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(3.28e+08,'cm^3/(mol*s)'), n=1.52, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(HHH);HJ """, ) @@ -271,18 +180,11 @@ index = 13, label = "H + C3H8S-2 <=> CH4S-2 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.98e+08, 'cm^3/(mol*s)'), - n = 1.51, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.98e+08,'cm^3/(mol*s)'), n=1.51, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CsHH);HJ """, ) @@ -291,18 +193,11 @@ index = 14, label = "H + C4H10S-2 <=> CH4S-2 + C3H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.68e+08, 'cm^3/(mol*s)'), - n = 1.48, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.68e+08,'cm^3/(mol*s)'), n=1.48, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CsCsH);HJ """, ) @@ -311,18 +206,11 @@ index = 15, label = "H + C5H12S <=> CH4S-2 + C4H9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.14e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.14e+08,'cm^3/(mol*s)'), n=1.5, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CsCsCs);HJ """, ) @@ -331,18 +219,11 @@ index = 16, label = "H + C3H6S-3 <=> CH4S-2 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.38e+10, 'cm^3/(mol*s)'), - n = 0.79, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.38e+10,'cm^3/(mol*s)'), n=0.79, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cds(H);HJ """, ) @@ -351,18 +232,11 @@ index = 17, label = "H + C4H8S-2 <=> CH4S-2 + C3H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.81e+09, 'cm^3/(mol*s)'), - n = 1.15, - Ea = (25.7316, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.81e+09,'cm^3/(mol*s)'), n=1.15, Ea=(25.7316,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cds(Cs);HJ """, ) @@ -371,18 +245,11 @@ index = 18, label = "H + C4H8S-3 <=> CH4S-2 + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.53e+08, 'cm^3/(mol*s)'), - n = 1.54, - Ea = (9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.53e+08,'cm^3/(mol*s)'), n=1.54, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CdHH);HJ """, ) @@ -391,18 +258,11 @@ index = 19, label = "H + C5H10S-2 <=> CH4S-2 + C4H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.05e+08, 'cm^3/(mol*s)'), - n = 1.49, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.05e+08,'cm^3/(mol*s)'), n=1.49, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CdCsH);HJ """, ) @@ -411,18 +271,11 @@ index = 20, label = "H + C6H12S <=> CH4S-2 + C5H9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.92e+08, 'cm^3/(mol*s)'), - n = 1.57, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.92e+08,'cm^3/(mol*s)'), n=1.57, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CdCsCs);HJ """, ) @@ -431,18 +284,11 @@ index = 21, label = "H + C4H6S-2 <=> CH4S-2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.33e+08, 'cm^3/(mol*s)'), - n = 1.62, - Ea = (10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.33e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CtHH);HJ """, ) @@ -451,18 +297,11 @@ index = 22, label = "H + C5H8S-2 <=> CH4S-2 + C4H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.87e+08, 'cm^3/(mol*s)'), - n = 1.62, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.87e+08,'cm^3/(mol*s)'), n=1.62, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CtCsH);HJ """, ) @@ -471,18 +310,11 @@ index = 23, label = "H + C6H10S <=> CH4S-2 + C5H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.36e+08, 'cm^3/(mol*s)'), - n = 1.63, - Ea = (7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.36e+08,'cm^3/(mol*s)'), n=1.63, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(CtCsCs);HJ """, ) @@ -491,18 +323,11 @@ index = 24, label = "H + C3H8S-3 <=> C2H6S-3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.81e+07, 'cm^3/(mol*s)'), - n = 1.48, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.81e+07,'cm^3/(mol*s)'), n=1.48, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CsHH)Cs(HHH);HJ """, ) @@ -511,18 +336,11 @@ index = 25, label = "H + C4H10S-3 <=> C3H8S-4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.57e+07, 'cm^3/(mol*s)'), - n = 1.45, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.57e+07,'cm^3/(mol*s)'), n=1.45, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CsCsH)Cs(HHH);HJ """, ) @@ -531,18 +349,11 @@ index = 26, label = "H + C5H12S-2 <=> C4H10S-4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.66e+07, 'cm^3/(mol*s)'), - n = 1.54, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.66e+07,'cm^3/(mol*s)'), n=1.54, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CsCsCs)Cs(HHH);HJ """, ) @@ -551,18 +362,11 @@ index = 27, label = "H + C3H6S-4 <=> C2H4S-2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.62e+07, 'cm^3/(mol*s)'), - n = 1.53, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.62e+07,'cm^3/(mol*s)'), n=1.53, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cds(H)Cs(HHH);HJ """, ) @@ -571,18 +375,11 @@ index = 28, label = "H + C4H8S-4 <=> C3H6S-5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.81e+07, 'cm^3/(mol*s)'), - n = 1.6, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.81e+07,'cm^3/(mol*s)'), n=1.6, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cds(Cs)Cs(HHH);HJ """, ) @@ -591,18 +388,11 @@ index = 29, label = "H + C4H8S-5 <=> C3H6S-6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.61e+08, 'cm^3/(mol*s)'), - n = 1.54, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.61e+08,'cm^3/(mol*s)'), n=1.54, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CdHH)Cs(HHH);HJ """, ) @@ -611,18 +401,11 @@ index = 30, label = "H + C5H10S-3 <=> C4H8S-6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.34e+08, 'cm^3/(mol*s)'), - n = 1.43, - Ea = (18.4096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.34e+08,'cm^3/(mol*s)'), n=1.43, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CdCsH)Cs(HHH);HJ """, ) @@ -631,18 +414,11 @@ index = 31, label = "H + C6H12S-2 <=> C5H10S-4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.31e+08, 'cm^3/(mol*s)'), - n = 1.52, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.31e+08,'cm^3/(mol*s)'), n=1.52, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CdCsCs)Cs(HHH);HJ """, ) @@ -651,18 +427,11 @@ index = 32, label = "H + C4H6S-3 <=> C3H4S-2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.21e+08, 'cm^3/(mol*s)'), - n = 1.54, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.21e+08,'cm^3/(mol*s)'), n=1.54, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CtHH)Cs(HHH);HJ """, ) @@ -671,18 +440,11 @@ index = 33, label = "H + C5H8S-3 <=> C4H6S-4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.42e+08, 'cm^3/(mol*s)'), - n = 1.47, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.42e+08,'cm^3/(mol*s)'), n=1.47, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CtCsH)Cs(HHH);HJ """, ) @@ -691,18 +453,11 @@ index = 34, label = "H + C6H10S-2 <=> C5H8S-4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.68e+07, 'cm^3/(mol*s)'), - n = 1.59, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.68e+07,'cm^3/(mol*s)'), n=1.59, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CtCsCs)Cs(HHH);HJ """, ) @@ -711,18 +466,11 @@ index = 35, label = "C2H6S + CH3-2 <=> CH4S-3 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9810, 'cm^3/(mol*s)'), - n = 2.55, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9810,'cm^3/(mol*s)'), n=2.55, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsHH);CsJ-HHH """, ) @@ -731,18 +479,11 @@ index = 36, label = "C3H8S + CH3-2 <=> CH4S-3 + C3H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5340, 'cm^3/(mol*s)'), - n = 2.54, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5340,'cm^3/(mol*s)'), n=2.54, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsCsH);CsJ-HHH """, ) @@ -751,18 +492,11 @@ index = 37, label = "C4H10S + CH3-2 <=> CH4S-3 + C4H9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.38e+06, 'cm^3/(mol*s)'), - n = 1.59, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.38e+06,'cm^3/(mol*s)'), n=1.59, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsCsCs);CsJ-HHH """, ) @@ -771,18 +505,11 @@ index = 38, label = "C2H4S + CH3-2 <=> CH4S-3 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (43200, 'cm^3/(mol*s)'), - n = 2.43, - Ea = (86.6506, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(43200,'cm^3/(mol*s)'), n=2.43, Ea=(86.6506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCds(H);CsJ-HHH """, ) @@ -791,18 +518,11 @@ index = 39, label = "C3H6S + CH3-2 <=> CH4S-3 + C3H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (96.1, 'cm^3/(mol*s)'), - n = 3.24, - Ea = (87.1946, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(96.1,'cm^3/(mol*s)'), n=3.24, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCds(Cs);CsJ-HHH """, ) @@ -811,18 +531,11 @@ index = 40, label = "C3H6S-2 + CH3-2 <=> CH4S-3 + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2720, 'cm^3/(mol*s)'), - n = 2.64, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2720,'cm^3/(mol*s)'), n=2.64, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CdHH);CsJ-HHH """, ) @@ -831,18 +544,11 @@ index = 41, label = "C4H8S + CH3-2 <=> CH4S-3 + C4H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3420, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3420,'cm^3/(mol*s)'), n=2.69, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CdCsH);CsJ-HHH """, ) @@ -851,18 +557,11 @@ index = 42, label = "C5H10S + CH3-2 <=> CH4S-3 + C5H9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9750, 'cm^3/(mol*s)'), - n = 2.63, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9750,'cm^3/(mol*s)'), n=2.63, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CdCsCs);CsJ-HHH """, ) @@ -871,18 +570,11 @@ index = 43, label = "C3H4S + CH3-2 <=> CH4S-3 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3470, 'cm^3/(mol*s)'), - n = 2.64, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3470,'cm^3/(mol*s)'), n=2.64, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CtHH);CsJ-HHH """, ) @@ -891,18 +583,11 @@ index = 44, label = "C4H6S + CH3-2 <=> CH4S-3 + C4H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7000, 'cm^3/(mol*s)'), - n = 2.65, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7000,'cm^3/(mol*s)'), n=2.65, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CtCsH);CsJ-HHH """, ) @@ -911,18 +596,11 @@ index = 45, label = "C5H8S + CH3-2 <=> CH4S-3 + C5H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2910, 'cm^3/(mol*s)'), - n = 2.6, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2910,'cm^3/(mol*s)'), n=2.6, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CtCsCs);CsJ-HHH """, ) @@ -931,18 +609,11 @@ index = 46, label = "H + CH4S2 <=> H2S2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.44e+07, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.44e+07,'cm^3/(mol*s)'), n=1.64, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(H)Cs(HHH);HJ """, ) @@ -951,18 +622,11 @@ index = 47, label = "H + C2H6S2 <=> CH4S2-2 + CH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.494e+08, 'cm^3/(mol*s)'), - n = 1.66, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(1.494e+08,'cm^3/(mol*s)'), n=1.66, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(Cs)Cs(HHH);HJ """, ) @@ -971,18 +635,11 @@ index = 48, label = "H + H2S2-2 <=> H2S + HS", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.086e+09, 'cm^3/(mol*s)'), - n = 1.56, - Ea = (3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(1.086e+09,'cm^3/(mol*s)'), n=1.56, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HSs(H);HJ """, ) @@ -991,18 +648,11 @@ index = 49, label = "H + CH4S2-3 <=> CH4S-2 + HS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.07e+08, 'cm^3/(mol*s)'), - n = 1.6, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.07e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)S2s(H);HJ """, ) @@ -1011,18 +661,11 @@ index = 50, label = "H + CH4S2-4 <=> H2S + CH3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.03e+09, 'cm^3/(mol*s)'), - n = 1.54, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.03e+09,'cm^3/(mol*s)'), n=1.54, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HSs(Cs);HJ """, ) @@ -1031,18 +674,11 @@ index = 51, label = "H + C2H6S2-2 <=> CH4S-2 + CH3S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.062e+09, 'cm^3/(mol*s)'), - n = 1.6, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(1.062e+09,'cm^3/(mol*s)'), n=1.6, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-Cs(HHH)S2s(Cs);HJ """, ) @@ -1051,18 +687,11 @@ index = 52, label = "H2S2-2 + CH3-2 <=> CH4S-3 + HS", degeneracy = 2.0, - kinetics = Arrhenius( - A = (586000, 'cm^3/(mol*s)'), - n = 1.72, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(586000,'cm^3/(mol*s)'), n=1.72, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HSs(H);CsJ-HHH """, ) @@ -1071,18 +700,11 @@ index = 53, label = "CH4S2-4 + CH3-2 <=> CH4S-3 + CH3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3570, 'cm^3/(mol*s)'), - n = 2.63, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3570,'cm^3/(mol*s)'), n=2.63, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HSs(Cs);CsJ-HHH """, ) @@ -1091,18 +713,11 @@ index = 54, label = "CH4S2-3 + CH3-2 <=> C2H6S-4 + HS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2020, 'cm^3/(mol*s)'), - n = 2.72, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2020,'cm^3/(mol*s)'), n=2.72, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)S2s(H);CsJ-HHH """, ) @@ -1111,18 +726,11 @@ index = 55, label = "CH3-2 + C2H6S2-2 <=> C2H6S-4 + CH3S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (10260, 'cm^3/(mol*s)'), - n = 2.66, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(10260,'cm^3/(mol*s)'), n=2.66, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-Cs(HHH)S2s(Cs);CsJ-HHH """, ) @@ -1131,18 +739,11 @@ index = 56, label = "H + H2S3 <=> H2S2 + HS", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.94e+08, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(6.94e+08,'cm^3/(mol*s)'), n=1.64, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(H)S2s(H);HJ """, ) @@ -1151,18 +752,11 @@ index = 57, label = "H + H2S3-2 <=> H2S + HS2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.68e+09, 'cm^3/(mol*s)'), - n = 1.56, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(4.68e+09,'cm^3/(mol*s)'), n=1.56, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HSs(S2s);HJ """, ) @@ -1171,18 +765,11 @@ index = 58, label = "H + CH4S3 <=> CH4S2-2 + HS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.14e+08, 'cm^3/(mol*s)'), - n = 1.63, - Ea = (6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.14e+08,'cm^3/(mol*s)'), n=1.63, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(Cs)S2s(H);HJ """, ) @@ -1191,18 +778,11 @@ index = 59, label = "H + CH4S3-2 <=> CH4S-2 + HS2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.07e+08, 'cm^3/(mol*s)'), - n = 1.58, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.07e+08,'cm^3/(mol*s)'), n=1.58, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)S2s(S2s);HJ """, ) @@ -1211,18 +791,11 @@ index = 60, label = "H + CH4S3-3 <=> H2S3-3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.23e+07, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.23e+07,'cm^3/(mol*s)'), n=1.64, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(S2s)Cs(HHH);HJ """, ) @@ -1231,18 +804,11 @@ index = 61, label = "H + CH4S3-4 <=> H2S2 + CH3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.8e+08, 'cm^3/(mol*s)'), - n = 1.66, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.8e+08,'cm^3/(mol*s)'), n=1.66, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(H)S2s(Cs);HJ """, ) @@ -1251,18 +817,11 @@ index = 62, label = "H + C2H6S3 <=> CH4S2-2 + CH3S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (7.92e+08, 'cm^3/(mol*s)'), - n = 1.66, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(7.92e+08,'cm^3/(mol*s)'), n=1.66, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(Cs)S2s(Cs);HJ """, ) @@ -1271,18 +830,11 @@ index = 63, label = "H2S3 + CH3-2 <=> CH4S2-5 + HS", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4820, 'cm^3/(mol*s)'), - n = 2.7, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(4820,'cm^3/(mol*s)'), n=2.7, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(H)S2s(H);CsJ-HHH """, ) @@ -1291,18 +843,11 @@ index = 64, label = "H2S3-2 + CH3-2 <=> CH4S-3 + HS2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (21400, 'cm^3/(mol*s)'), - n = 2.68, - Ea = (7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2.68, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HSs(S2s);CsJ-HHH """, ) @@ -1311,18 +856,11 @@ index = 65, label = "CH4S3-4 + CH3-2 <=> CH4S2-5 + CH3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3560, 'cm^3/(mol*s)'), - n = 2.61, - Ea = (21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3560,'cm^3/(mol*s)'), n=2.61, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(H)S2s(Cs);CsJ-HHH """, ) @@ -1331,18 +869,11 @@ index = 66, label = "CH4S3-2 + CH3-2 <=> C2H6S-4 + HS2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3850, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3850,'cm^3/(mol*s)'), n=2.69, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)S2s(S2s);CsJ-HHH """, ) @@ -1351,18 +882,11 @@ index = 67, label = "CH4S3 + CH3-2 <=> C2H6S2-3 + HS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2490, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2490,'cm^3/(mol*s)'), n=2.69, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(Cs)S2s(H);CsJ-HHH """, ) @@ -1371,18 +895,11 @@ index = 68, label = "CH3-2 + C2H6S3 <=> C2H6S2-3 + CH3S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (7420, 'cm^3/(mol*s)'), - n = 2.65, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(7420,'cm^3/(mol*s)'), n=2.65, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(Cs)S2s(Cs);CsJ-HHH """, ) @@ -1391,18 +908,11 @@ index = 69, label = "H2S-2 + CH3-2 <=> CH4S-3 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2960, 'cm^3/(mol*s)'), - n = 2.72, - Ea = (80.7512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(2960,'cm^3/(mol*s)'), n=2.72, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-HHH """, ) @@ -1411,18 +921,11 @@ index = 70, label = "H2S-2 + C2H5-2 <=> C2H6S-5 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (20.4, 'cm^3/(mol*s)'), - n = 2.96, - Ea = (78.6592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(20.4,'cm^3/(mol*s)'), n=2.96, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CsHH """, ) @@ -1431,18 +934,11 @@ index = 71, label = "H2S-2 + C3H7-2 <=> C3H8S-5 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.964, 'cm^3/(mol*s)'), - n = 3.24, - Ea = (77.404, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(0.964,'cm^3/(mol*s)'), n=3.24, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CsCsH """, ) @@ -1451,18 +947,11 @@ index = 72, label = "H2S-2 + C4H9-2 <=> C4H10S-5 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1678, 'cm^3/(mol*s)'), - n = 3.51, - Ea = (76.1488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(0.1678,'cm^3/(mol*s)'), n=3.51, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CsCsCs """, ) @@ -1471,18 +960,11 @@ index = 73, label = "H2S-2 + C2H3-2 <=> C2H4S-3 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (12.86, 'cm^3/(mol*s)'), - n = 3.21, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(12.86,'cm^3/(mol*s)'), n=3.21, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CdsJ-H """, ) @@ -1491,18 +973,11 @@ index = 74, label = "H2S-2 + C3H5-3 <=> C3H6S-7 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.434, 'cm^3/(mol*s)'), - n = 3.37, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(1.434,'cm^3/(mol*s)'), n=3.37, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CdsJ-Cs """, ) @@ -1511,18 +986,11 @@ index = 75, label = "H2S-2 + C3H5-4 <=> C3H6S-8 + H-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (62, 'cm^3/(mol*s)'), - n = 3.29, - Ea = (133.051, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(62,'cm^3/(mol*s)'), n=3.29, Ea=(133.051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CdHH """, ) @@ -1531,18 +999,11 @@ index = 76, label = "H2S-2 + C4H7-2 <=> C4H8S-7 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.08, 'cm^3/(mol*s)'), - n = 3.35, - Ea = (134.306, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(5.08,'cm^3/(mol*s)'), n=3.35, Ea=(134.306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CdCsH """, ) @@ -1551,18 +1012,11 @@ index = 77, label = "H2S-2 + C5H9-2 <=> C5H10S-5 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.92, 'cm^3/(mol*s)'), - n = 3.41, - Ea = (135.562, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(0.92,'cm^3/(mol*s)'), n=3.41, Ea=(135.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CdCsCs """, ) @@ -1571,18 +1025,11 @@ index = 78, label = "H2S-2 + C3H3-2 <=> C3H4S-3 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (58.6, 'cm^3/(mol*s)'), - n = 3.13, - Ea = (130.959, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(58.6,'cm^3/(mol*s)'), n=3.13, Ea=(130.959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CtHH """, ) @@ -1591,18 +1038,11 @@ index = 79, label = "H2S-2 + C4H5-2 <=> C4H6S-5 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.92, 'cm^3/(mol*s)'), - n = 3.23, - Ea = (130.541, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(4.92,'cm^3/(mol*s)'), n=3.23, Ea=(130.541,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CtCsH """, ) @@ -1611,18 +1051,11 @@ index = 80, label = "H2S-2 + C5H7-2 <=> C5H8S-5 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.41, 'cm^3/(mol*s)'), - n = 3.46, - Ea = (130.541, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(0.41,'cm^3/(mol*s)'), n=3.46, Ea=(130.541,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;CsJ-CtCsCs """, ) @@ -1631,18 +1064,11 @@ index = 81, label = "CH4S-4 + CH3-2 <=> C2H6S-4 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (41.9, 'cm^3/(mol*s)'), - n = 2.89, - Ea = (65.6888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(41.9,'cm^3/(mol*s)'), n=2.89, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-HHH """, ) @@ -1651,18 +1077,11 @@ index = 82, label = "CH4S-4 + C2H5-2 <=> C3H8S-6 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.963, 'cm^3/(mol*s)'), - n = 3.09, - Ea = (65.6888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.963,'cm^3/(mol*s)'), n=3.09, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CsHH """, ) @@ -1671,18 +1090,11 @@ index = 83, label = "CH4S-4 + C3H7-2 <=> C4H10S-6 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0719, 'cm^3/(mol*s)'), - n = 3.31, - Ea = (66.944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0719,'cm^3/(mol*s)'), n=3.31, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CsCsH """, ) @@ -1691,18 +1103,11 @@ index = 84, label = "CH4S-4 + C4H9-2 <=> C5H12S-3 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00752, 'cm^3/(mol*s)'), - n = 3.43, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00752,'cm^3/(mol*s)'), n=3.43, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CsCsCs """, ) @@ -1711,18 +1116,11 @@ index = 85, label = "C2H3-2 + CH4S-4 <=> C3H6S-9 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (34.6, 'cm^3/(mol*s)'), - n = 2.64, - Ea = (29.7064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=2.64, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CdsJ-H """, ) @@ -1731,18 +1129,11 @@ index = 86, label = "CH4S-4 + C3H5-3 <=> C4H8S-8 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.807, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (29.7064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.807,'cm^3/(mol*s)'), n=3.02, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CdsJ-Cs """, ) @@ -1751,18 +1142,11 @@ index = 87, label = "CH4S-4 + C3H5-4 <=> C4H8S-9 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.56, 'cm^3/(mol*s)'), - n = 3.29, - Ea = (118.826, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(3.56,'cm^3/(mol*s)'), n=3.29, Ea=(118.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CdHH """, ) @@ -1771,18 +1155,11 @@ index = 88, label = "CH4S-4 + C4H7-2 <=> C5H10S-6 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.25, 'cm^3/(mol*s)'), - n = 3.4, - Ea = (118.407, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.25,'cm^3/(mol*s)'), n=3.4, Ea=(118.407,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CdCsH """, ) @@ -1791,18 +1168,11 @@ index = 89, label = "CH4S-4 + C5H9-2 <=> C6H12S-3 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0101, 'cm^3/(mol*s)'), - n = 3.51, - Ea = (120.499, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0101,'cm^3/(mol*s)'), n=3.51, Ea=(120.499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CdCsCs """, ) @@ -1811,18 +1181,11 @@ index = 90, label = "C3H3-2 + CH4S-4 <=> C4H6S-6 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.33, 'cm^3/(mol*s)'), - n = 3.3, - Ea = (112.968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.33,'cm^3/(mol*s)'), n=3.3, Ea=(112.968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CtHH """, ) @@ -1831,18 +1194,11 @@ index = 91, label = "C4H5-2 + CH4S-4 <=> C5H8S-6 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0674, 'cm^3/(mol*s)'), - n = 3.5, - Ea = (111.294, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0674,'cm^3/(mol*s)'), n=3.5, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CtCsH """, ) @@ -1851,18 +1207,11 @@ index = 92, label = "C5H7-2 + CH4S-4 <=> C6H10S-3 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00339, 'cm^3/(mol*s)'), - n = 3.67, - Ea = (113.386, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=3.67, Ea=(113.386,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CtCsCs """, ) @@ -1871,18 +1220,11 @@ index = 93, label = "C2H6S-6 + CH3-2 <=> C3H8S-7 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (48.5, 'cm^3/(mol*s)'), - n = 2.83, - Ea = (65.6888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(48.5,'cm^3/(mol*s)'), n=2.83, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CsHH)H;CsJ-HHH """, ) @@ -1891,18 +1233,11 @@ index = 94, label = "C3H8S-8 + CH3-2 <=> C4H10S-7 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (26.7, 'cm^3/(mol*s)'), - n = 2.86, - Ea = (69.036, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(26.7,'cm^3/(mol*s)'), n=2.86, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CsCsH)H;CsJ-HHH """, ) @@ -1911,18 +1246,11 @@ index = 95, label = "C4H10S-8 + CH3-2 <=> C5H12S-4 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (25.1, 'cm^3/(mol*s)'), - n = 2.82, - Ea = (74.8936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(25.1,'cm^3/(mol*s)'), n=2.82, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CsCsCs)H;CsJ-HHH """, ) @@ -1931,18 +1259,11 @@ index = 96, label = "C2H4S-4 + CH3-2 <=> C3H6S-10 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (21.6, 'cm^3/(mol*s)'), - n = 2.93, - Ea = (64.0152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(21.6,'cm^3/(mol*s)'), n=2.93, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cds(H)H;CsJ-HHH """, ) @@ -1951,18 +1272,11 @@ index = 97, label = "C3H6S-11 + CH3-2 <=> C4H8S-10 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (17, 'cm^3/(mol*s)'), - n = 2.82, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(17,'cm^3/(mol*s)'), n=2.82, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cds(Cs)H;CsJ-HHH """, ) @@ -1971,18 +1285,11 @@ index = 98, label = "C3H6S-12 + CH3-2 <=> C4H8S-11 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (38.7, 'cm^3/(mol*s)'), - n = 2.87, - Ea = (64.0152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(38.7,'cm^3/(mol*s)'), n=2.87, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CdHH)H;CsJ-HHH """, ) @@ -1991,18 +1298,11 @@ index = 99, label = "C4H8S-12 + CH3-2 <=> C5H10S-7 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (35, 'cm^3/(mol*s)'), - n = 2.79, - Ea = (66.944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(35,'cm^3/(mol*s)'), n=2.79, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CdCsH)H;CsJ-HHH """, ) @@ -2011,18 +1311,11 @@ index = 100, label = "C5H10S-8 + CH3-2 <=> C6H12S-4 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (37, 'cm^3/(mol*s)'), - n = 2.83, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(37,'cm^3/(mol*s)'), n=2.83, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CdCsCs)H;CsJ-HHH """, ) @@ -2031,18 +1324,11 @@ index = 101, label = "C3H4S-4 + CH3-2 <=> C4H6S-7 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (45, 'cm^3/(mol*s)'), - n = 2.88, - Ea = (64.0152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(45,'cm^3/(mol*s)'), n=2.88, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CtHH)H;CsJ-HHH """, ) @@ -2051,18 +1337,11 @@ index = 102, label = "C4H6S-8 + CH3-2 <=> C5H8S-7 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (60.8, 'cm^3/(mol*s)'), - n = 2.83, - Ea = (63.1784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(60.8,'cm^3/(mol*s)'), n=2.83, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CtCsH)H;CsJ-HHH """, ) @@ -2071,18 +1350,11 @@ index = 103, label = "C5H8S-8 + CH3-2 <=> C6H10S-4 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (16.6, 'cm^3/(mol*s)'), - n = 2.91, - Ea = (67.7808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(16.6,'cm^3/(mol*s)'), n=2.91, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CtCsCs)H;CsJ-HHH """, ) @@ -2091,18 +1363,11 @@ index = 104, label = "CH4S + C2H5-2 <=> C2H6S-5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (73.3, 'cm^3/(mol*s)'), - n = 2.76, - Ea = (48.116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(73.3,'cm^3/(mol*s)'), n=2.76, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CsHH """, ) @@ -2111,18 +1376,11 @@ index = 105, label = "CH4S + C3H7-2 <=> C3H8S-5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.62, 'cm^3/(mol*s)'), - n = 2.96, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.62,'cm^3/(mol*s)'), n=2.96, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CsCsH """, ) @@ -2131,18 +1389,11 @@ index = 106, label = "CH4S + C4H9-2 <=> C4H10S-5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (39.6, 'cm^3/(mol*s)'), - n = 2.74, - Ea = (39.748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(39.6,'cm^3/(mol*s)'), n=2.74, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CsCsCs """, ) @@ -2151,18 +1402,11 @@ index = 107, label = "C2H3-2 + CH4S <=> C2H4S-3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (245, 'cm^3/(mol*s)'), - n = 2.88, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(245,'cm^3/(mol*s)'), n=2.88, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CdsJ-H """, ) @@ -2171,18 +1415,11 @@ index = 108, label = "CH4S + C3H5-3 <=> C3H6S-7 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (13.4, 'cm^3/(mol*s)'), - n = 2.97, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(13.4,'cm^3/(mol*s)'), n=2.97, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CdsJ-Cs """, ) @@ -2191,18 +1428,11 @@ index = 109, label = "CH4S + C3H5-4 <=> C3H6S-8 + CH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (169.2, 'cm^3/(mol*s)'), - n = 3.04, - Ea = (94.14, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(169.2,'cm^3/(mol*s)'), n=3.04, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CdHH """, ) @@ -2211,18 +1441,11 @@ index = 110, label = "CH4S + C4H7-2 <=> C4H8S-7 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.56, 'cm^3/(mol*s)'), - n = 3.23, - Ea = (91.6296, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.56,'cm^3/(mol*s)'), n=3.23, Ea=(91.6296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CdCsH """, ) @@ -2231,18 +1454,11 @@ index = 111, label = "CH4S + C5H9-2 <=> C5H10S-5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.93, 'cm^3/(mol*s)'), - n = 3.25, - Ea = (92.048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.93,'cm^3/(mol*s)'), n=3.25, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CdCsCs """, ) @@ -2251,18 +1467,11 @@ index = 112, label = "C3H3-2 + CH4S <=> C3H4S-3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (103, 'cm^3/(mol*s)'), - n = 2.96, - Ea = (88.7008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(103,'cm^3/(mol*s)'), n=2.96, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CtHH """, ) @@ -2271,18 +1480,11 @@ index = 113, label = "C4H5-2 + CH4S <=> C4H6S-5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.33, 'cm^3/(mol*s)'), - n = 3.16, - Ea = (85.772, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.33,'cm^3/(mol*s)'), n=3.16, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CtCsH """, ) @@ -2291,18 +1493,11 @@ index = 114, label = "C5H7-2 + CH4S <=> C5H8S-5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.36, 'cm^3/(mol*s)'), - n = 3.32, - Ea = (85.3536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.36,'cm^3/(mol*s)'), n=3.32, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CtCsCs """, ) @@ -2311,18 +1506,11 @@ index = 115, label = "H2S2-3 + CH3-2 <=> CH4S2-5 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (88.8, 'cm^3/(mol*s)'), - n = 3.04, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(88.8,'cm^3/(mol*s)'), n=3.04, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(H)H;CsJ-HHH """, ) @@ -2331,18 +1519,11 @@ index = 116, label = "CH4S2-6 + CH3-2 <=> C2H6S2-3 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (11.3, 'cm^3/(mol*s)'), - n = 3.03, - Ea = (66.944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(11.3,'cm^3/(mol*s)'), n=3.03, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(Cs)H;CsJ-HHH """, ) @@ -2351,18 +1532,11 @@ index = 117, label = "HS-2 + H2S-2 <=> H2S2-4 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1608, 'cm^3/(mol*s)'), - n = 3.08, - Ea = (111.713, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(1608,'cm^3/(mol*s)'), n=3.08, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;SsJ-H """, ) @@ -2371,18 +1545,11 @@ index = 118, label = "HS-2 + CH4S-4 <=> CH4S2-7 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (75.2, 'cm^3/(mol*s)'), - n = 3.3, - Ea = (109.035, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(75.2,'cm^3/(mol*s)'), n=3.3, Ea=(109.035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;SsJ-H """, ) @@ -2391,18 +1558,11 @@ index = 119, label = "H2S-2 + CH3S-2 <=> CH4S2-8 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.5, 'cm^3/(mol*s)'), - n = 4.01, - Ea = (103.763, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(2.5,'cm^3/(mol*s)'), n=4.01, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;SsJ-Cs """, ) @@ -2411,18 +1571,11 @@ index = 120, label = "CH4S-4 + CH3S-2 <=> C2H6S2-4 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0263, 'cm^3/(mol*s)'), - n = 4.22, - Ea = (85.6883, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0263,'cm^3/(mol*s)'), n=4.22, Ea=(85.6883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;SsJ-Cs """, ) @@ -2431,18 +1584,11 @@ index = 121, label = "HS-2 + CH4S <=> H2S2-4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (999, 'cm^3/(mol*s)'), - n = 3.08, - Ea = (54.7686, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(999,'cm^3/(mol*s)'), n=3.08, Ea=(54.7686,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = """CAC calc CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);SsJ-H """, ) @@ -2451,18 +1597,11 @@ index = 122, label = "CH4S + CH3S-2 <=> CH4S2-8 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.28, 'cm^3/(mol*s)'), - n = 3.85, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.28,'cm^3/(mol*s)'), n=3.85, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);SsJ-Cs """, ) @@ -2471,18 +1610,11 @@ index = 123, label = "HS-2 + C2H6S-2 <=> CH4S2-7 + CH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3540, 'cm^3/(mol*s)'), - n = 3.03, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(3540,'cm^3/(mol*s)'), n=3.03, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(HHH);SsJ-H """, ) @@ -2491,18 +1623,11 @@ index = 124, label = "CH3S-2 + C2H6S-2 <=> C2H6S2-4 + CH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.34, 'cm^3/(mol*s)'), - n = 3.89, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(2.34,'cm^3/(mol*s)'), n=3.89, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(HHH);SsJ-Cs """, ) @@ -2511,18 +1636,11 @@ index = 125, label = "HS-2 + H2S2-3 <=> H2S3-4 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (53.4, 'cm^3/(mol*s)'), - n = 3.36, - Ea = (109.035, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(53.4,'cm^3/(mol*s)'), n=3.36, Ea=(109.035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(H)H;SsJ-H """, ) @@ -2531,18 +1649,11 @@ index = 126, label = "HS2-2 + H2S-2 <=> H2S3-5 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.718, 'cm^3/(mol*s)'), - n = 3.89, - Ea = (157.318, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(1.718,'cm^3/(mol*s)'), n=3.89, Ea=(157.318,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-HH;SsJ-S2s """, ) @@ -2551,18 +1662,11 @@ index = 127, label = "HS-2 + CH4S2-6 <=> CH4S3-5 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (83.6, 'cm^3/(mol*s)'), - n = 3.33, - Ea = (109.035, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(83.6,'cm^3/(mol*s)'), n=3.33, Ea=(109.035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(Cs)H;SsJ-H """, ) @@ -2571,18 +1675,11 @@ index = 128, label = "HS2-2 + CH4S-4 <=> CH4S3-6 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0413, 'cm^3/(mol*s)'), - n = 4.06, - Ea = (153.009, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0413,'cm^3/(mol*s)'), n=4.06, Ea=(153.009,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(HHH)H;SsJ-S2s """, ) @@ -2591,18 +1688,11 @@ index = 129, label = "H2S3-6 + CH3-2 <=> CH4S3-7 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (137, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(137,'cm^3/(mol*s)'), n=3.02, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(S2s)H;CsJ-HHH """, ) @@ -2611,18 +1701,11 @@ index = 130, label = "H2S2-3 + CH3S-2 <=> CH4S3-8 + H-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0404, 'cm^3/(mol*s)'), - n = 4.3, - Ea = (85.6883, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.3, Ea=(85.6883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(H)H;SsJ-Cs """, ) @@ -2631,18 +1714,11 @@ index = 131, label = "CH4S2-6 + CH3S-2 <=> C2H6S3-2 + H-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0168, 'cm^3/(mol*s)'), - n = 4.25, - Ea = (85.6883, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0168,'cm^3/(mol*s)'), n=4.25, Ea=(85.6883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(Cs)H;SsJ-Cs """, ) @@ -2651,18 +1727,11 @@ index = 132, label = "HS-2 + CH4S2 <=> H2S3-4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (467, 'cm^3/(mol*s)'), - n = 3, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(467,'cm^3/(mol*s)'), n=3, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(H)Cs(HHH);SsJ-H """, ) @@ -2671,18 +1740,11 @@ index = 133, label = "HS2-2 + CH4S <=> H2S3-5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.08, 'cm^3/(mol*s)'), - n = 3.79, - Ea = (97.4872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.08,'cm^3/(mol*s)'), n=3.79, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(HHH);SsJ-S2s """, ) @@ -2691,18 +1753,11 @@ index = 134, label = "CH4S2 + CH3S-2 <=> CH4S3-8 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.923, 'cm^3/(mol*s)'), - n = 3.83, - Ea = (48.116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.923,'cm^3/(mol*s)'), n=3.83, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-S2s(H)Cs(HHH);SsJ-Cs """, ) @@ -2711,18 +1766,11 @@ index = 135, label = "HS2-2 + C2H6S-2 <=> CH4S3-6 + CH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.214, 'cm^3/(mol*s)'), - n = 3.8, - Ea = (107.11, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(1.214,'cm^3/(mol*s)'), n=3.8, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-Cs(HHH)Cs(HHH);SsJ-S2s """, ) @@ -2731,18 +1779,11 @@ index = 136, label = "HS-2 + C2H6S2 <=> CH4S3-5 + CH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4740, 'cm^3/(mol*s)'), - n = 3, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(4740,'cm^3/(mol*s)'), n=3, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(Cs)Cs(HHH);SsJ-H """, ) @@ -2751,18 +1792,11 @@ index = 137, label = "CH3S-2 + C2H6S2 <=> C2H6S3-2 + CH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.14, 'cm^3/(mol*s)'), - n = 3.86, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", - longDesc = -u""" + kinetics = Arrhenius(A=(2.14,'cm^3/(mol*s)'), n=3.86, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", + longDesc = +""" Converted to training reaction from rate rule: S-S2s(Cs)Cs(HHH);SsJ-Cs """, ) @@ -2771,18 +1805,11 @@ index = 138, label = "H + C4H10S-9 <=> C2H6S-3 + C2H5", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.54e+07, 'cm^3/(mol*s)'), - n = 2.26, - Ea = (16.0247, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.54e+07,'cm^3/(mol*s)'), n=2.26, Ea=(16.0247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-Cs(CsHH)Cs(CsHH);HJ """, ) @@ -2791,18 +1818,11 @@ index = 139, label = "H + CH2OS <=> H2S + CHO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.26e+09, 'cm^3/(mol*s)'), - n = 1.46, - Ea = (13.1378, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.26e+09,'cm^3/(mol*s)'), n=1.46, Ea=(13.1378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCO;HJ """, ) @@ -2811,18 +1831,11 @@ index = 140, label = "CH2OS + CH3-2 <=> CH4S-3 + CHO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.88e+06, 'cm^3/(mol*s)'), - n = 1.4, - Ea = (44.183, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.88e+06,'cm^3/(mol*s)'), n=1.4, Ea=(44.183,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCO;CsJ-HHH """, ) @@ -2831,18 +1844,11 @@ index = 141, label = "H + C2H6OS <=> H2S + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.91e+09, 'cm^3/(mol*s)'), - n = 1.32, - Ea = (12.7612, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.91e+09,'cm^3/(mol*s)'), n=1.32, Ea=(12.7612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsOsH);HJ """, ) @@ -2851,18 +1857,11 @@ index = 142, label = "C2H6OS + CH3-2 <=> CH4S-3 + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00296, 'cm^3/(mol*s)'), - n = 5.57, - Ea = (35.4385, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=5.57, Ea=(35.4385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsOsH);CsJ-HHH """, ) @@ -2871,18 +1870,11 @@ index = 143, label = "C2H6OS + CH3-2 <=> CH4S-3 + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00296, 'cm^3/(mol*s)'), - n = 5.57, - Ea = (35.4385, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=5.57, Ea=(35.4385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""based on 157""", + shortDesc = """based on 157""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsOsH);CJ """, ) @@ -2891,18 +1883,11 @@ index = 144, label = "HS-2 + C2H6OS <=> H2S2-4 + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1180, 'cm^3/(mol*s)'), - n = 3, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1180,'cm^3/(mol*s)'), n=3, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""based on CAC's 131 calc""", + shortDesc = """based on CAC's 131 calc""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsOsH);SsJ-H """, ) @@ -2911,18 +1896,11 @@ index = 145, label = "H2S2-2 + C3H5-4 <=> C3H6S-8 + HS", degeneracy = 4.0, - kinetics = Arrhenius( - A = (3720, 'cm^3/(mol*s)'), - n = 2.61, - Ea = (42.1329, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3720,'cm^3/(mol*s)'), n=2.61, Ea=(42.1329,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""CAC CBS-QB3, HO approx""", + shortDesc = """CAC CBS-QB3, HO approx""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HSs(H);CsJ-CdHH """, ) @@ -2931,38 +1909,24 @@ index = 146, label = "C2H6S + CH3S-2 <=> CH4S2-8 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (72.5, 'cm^3/(mol*s)'), - n = 3.21, - Ea = (47.9068, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(72.5,'cm^3/(mol*s)'), n=3.21, Ea=(47.9068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S-HCs(CsHH);SsJ-Cs """, ) entry( - index = 148, + index = 147, label = "CH4S + CH3-2 <=> CH4S-3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5130, 'cm^3/(mol*s)'), - n = 2.54, - Ea = (56.0656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5130,'cm^3/(mol*s)'), n=2.54, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + shortDesc = """Aaron Vandeputte CBS-QB3 HO""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: S-HCs(HHH);CsJ-HHH