diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py index a8afbe68bc..c23354cf46 100644 --- a/input/kinetics/families/ketoenol/groups.py +++ b/input/kinetics/families/ketoenol/groups.py @@ -44,62 +44,130 @@ entry( index = 1, - label = "Root_4R->C", + label = "Root_1R!H-inRing", group = """ -1 *2 C u0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 {2,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 R u0 {2,S} """, kinetics = None, ) entry( index = 2, - label = "Root_4R->C_1R!H-inRing", + label = "Root_1R!H-inRing_4R->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 {2,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 3, - label = "Root_4R->C_N-1R!H-inRing", + label = "Root_1R!H-inRing_4R->C_Ext-1R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 {2,S} +1 *2 C u0 r1 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 r1 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "Root_N-4R->C", + label = "Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C", group = """ -1 *2 C u0 {2,S} {3,D} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 C u0 r1 {4,D} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 [P,Si,F,I,Br,Cl,O,S,N] u0 r1 {4,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1R!H-inRing_N-4R->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 [H,N] u0 r1 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_N-1R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} 3 *1 R!H u0 {1,D} -4 *4 H u0 {2,S} +4 *4 R u0 {2,S} """, kinetics = None, ) entry( - index = 5, - label = "Root_N-4R->C_3R!H->C", + index = 8, + label = "Root_N-1R!H-inRing_3R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_N-1R!H-inRing_3R!H->C_4R->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-1R!H-inRing_3R!H->C_N-4R->C", group = """ -1 *2 C u0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} 3 *1 C u0 {1,D} 4 *4 H u0 {2,S} @@ -108,38 +176,38 @@ ) entry( - index = 6, - label = "Root_N-4R->C_3R!H->C_Ext-1R!H-R", + index = 11, + label = "Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} -4 *4 H u0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 r0 {2,S} 5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 7, - label = "Root_N-4R->C_N-3R!H->C", + index = 12, + label = "Root_N-1R!H-inRing_N-3R!H->C", group = """ -1 *2 C u0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} 3 *1 [S,N] u0 {1,D} -4 *4 H u0 {2,S} +4 *4 R u0 {2,S} """, kinetics = None, ) entry( - index = 8, - label = "Root_N-4R->C_N-3R!H->C_3NS->S", + index = 13, + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S", group = """ -1 *2 C u0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} 3 *1 S u0 {1,D} 4 *4 H u0 {2,S} @@ -148,11 +216,11 @@ ) entry( - index = 9, - label = "Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R", + index = 14, + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R", group = """ -1 *2 C u0 {2,S} {3,D} {5,S} +1 *2 C u0 r0 {2,S} {3,D} {5,S} 2 *3 O u0 {1,S} {4,S} 3 *1 S u0 {1,D} 4 *4 H u0 {2,S} @@ -162,11 +230,11 @@ ) entry( - index = 10, - label = "Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R", + index = 15, + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R", group = """ -1 *2 C u0 {2,S} {3,D} {5,S} +1 *2 C u0 r0 {2,S} {3,D} {5,S} 2 *3 O u0 {1,S} {4,S} 3 *1 S u0 {1,D} 4 *4 H u0 {2,S} @@ -177,99 +245,81 @@ ) entry( - index = 11, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S", + index = 16, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S", group = """ -1 *2 C u0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} 3 *1 N u0 {1,D} -4 *4 H u0 {2,S} +4 *4 R u0 {2,S} """, kinetics = None, ) entry( - index = 12, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R", + index = 17, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R", group = """ -1 *2 C u0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,S} -4 *4 H u0 {2,S} -5 C u0 {3,S} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 R u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 13, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-1R!H-R", + index = 18, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R", group = """ -1 *2 C u0 {2,S} {3,D} {6,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,S} 2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,S} -4 *4 H u0 {2,S} -5 C u0 r0 {3,S} -6 R!H ux {1,[S,D,T,B,Q]} +3 *1 N u0 {1,D} {6,[S,D,T,B,Q]} +4 *4 R u0 {2,S} +5 R!H u0 {1,S} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 14, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + index = 19, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 R u0 {2,S} +5 N ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 15, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N", + index = 20, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C", group = """ -1 *2 C u0 r0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} {5,S} 2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,D} -6 N u0 r0 {5,D} +3 *1 N u0 r0 {1,D} +4 *4 C u0 r0 {2,S} +5 N u0 {1,S} """, kinetics = None, ) entry( - index = 16, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,D} -6 [S,C,P,Si,F,I,Cl,Br,O] u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 17, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N", + index = 21, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} 3 *1 N u0 {1,D} 4 *4 H u0 {2,S} @@ -279,11 +329,11 @@ ) entry( - index = 18, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R", + index = 22, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} 3 *1 N u0 {1,D} 4 *4 H u0 {2,S} @@ -294,11 +344,11 @@ ) entry( - index = 19, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N", + index = 23, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} 3 *1 N u0 {1,D} 4 *4 H u0 {2,S} @@ -310,24 +360,24 @@ ) entry( - index = 20, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", + index = 24, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", group = """ -1 *2 C u0 {2,S} {3,D} {5,S} +1 *2 C u0 r0 {2,S} {3,D} {5,S} 2 *3 O u0 {1,S} {4,S} 3 *1 N u0 {1,D} 4 *4 H u0 {2,S} 5 N u0 {1,S} {6,S} 6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [S,C,P,Si,F,I,Cl,Br,O] ux {6,[S,D,T,B,Q]} +7 [P,Si,F,I,Br,Cl,C,O,S] ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 21, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", + index = 25, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", group = """ 1 *2 C u0 r0 {2,S} {3,D} {5,S} @@ -336,14 +386,14 @@ 4 *4 H u0 r0 {2,S} 5 N u0 r1 {1,S} {6,S} 6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [S,C,P,Si,F,I,Cl,Br,O] ux {6,[S,D,T,B,Q]} +7 [P,Si,F,I,Br,Cl,C,O,S] ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 22, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", + index = 26, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", group = """ 1 *2 C u0 r0 {2,S} {3,D} {5,S} @@ -352,47 +402,47 @@ 4 *4 H u0 r0 {2,S} 5 N u0 r0 {1,S} {6,S} 6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [S,C,P,Si,F,I,Cl,Br,O] ux {6,[S,D,T,B,Q]} +7 [P,Si,F,I,Br,Cl,C,O,S] ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 23, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N", + index = 27, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 [S,C,P,Si,F,I,Cl,Br,O] ux {1,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [O,C] ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 24, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R", + index = 28, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 [S,C,P,Si,F,I,Cl,Br,O] u0 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [O,C] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 25, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O", + index = 29, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} 3 *1 N u0 {1,D} 4 *4 H u0 {2,S} @@ -402,11 +452,11 @@ ) entry( - index = 26, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O", + index = 30, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} 3 *1 N u0 {1,D} 4 *4 H u0 {2,S} @@ -415,35 +465,149 @@ kinetics = None, ) +entry( + index = 31, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 N u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 34, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 [P,Si,F,I,Br,Cl,C,O,S] u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 35, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 O ux {4,D} +""", + kinetics = None, +) + +entry( + index = 36, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} {6,[S,D,T,B,Q]} +5 O ux {4,D} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 37, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 C u0 r0 {2,S} {5,D} +5 [P,Si,F,I,Br,Cl,C,S,N] u0 r0 {4,D} +""", + kinetics = None, +) + tree( """ L1: Root - L2: Root_4R->C - L3: Root_4R->C_1R!H-inRing - L3: Root_4R->C_N-1R!H-inRing - L2: Root_N-4R->C - L3: Root_N-4R->C_3R!H->C - L4: Root_N-4R->C_3R!H->C_Ext-1R!H-R - L3: Root_N-4R->C_N-3R!H->C - L4: Root_N-4R->C_N-3R!H->C_3NS->S - L5: Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R - L6: Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R - L4: Root_N-4R->C_N-3R!H->C_N-3NS->S - L5: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R - L6: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-1R!H-R - L6: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R - L6: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N - L6: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N - L5: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N - L6: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R - L7: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N - L7: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N - L8: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing - L8: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing - L5: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N - L6: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R - L6: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O - L6: Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O + L2: Root_1R!H-inRing + L3: Root_1R!H-inRing_4R->C + L4: Root_1R!H-inRing_4R->C_Ext-1R!H-R + L4: Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C + L4: Root_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C + L3: Root_1R!H-inRing_N-4R->C + L2: Root_N-1R!H-inRing + L3: Root_N-1R!H-inRing_3R!H->C + L4: Root_N-1R!H-inRing_3R!H->C_4R->C + L4: Root_N-1R!H-inRing_3R!H->C_N-4R->C + L5: Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R + L3: Root_N-1R!H-inRing_N-3R!H->C + L4: Root_N-1R!H-inRing_N-3R!H->C_3NS->S + L5: Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R + L6: Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R + L4: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S + L5: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R + L6: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R + L6: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N + L7: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C + L7: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C + L8: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R + L9: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N + L9: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N + L10: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing + L10: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + L6: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N + L7: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R + L7: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O + L7: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O + L5: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R + L6: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + L6: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N + L6: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + L5: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O + L6: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R + L5: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O """ ) diff --git a/input/kinetics/families/ketoenol/rules.py b/input/kinetics/families/ketoenol/rules.py index c4f0f971d2..48f5c16708 100644 --- a/input/kinetics/families/ketoenol/rules.py +++ b/input/kinetics/families/ketoenol/rules.py @@ -9,404 +9,1139 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(0.000244134,'s^-1'), n=4.98481, w0=(783263,'J/mol'), E0=(116784,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.036954718624156536, var=4.143630220325711, Tref=1000.0, N=19, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 19 training reactions at node Root - Total Standard Deviation in ln(k): 4.173671487051275"""), + kinetics = ArrheniusBM(A=(44220.4,'s^-1'), n=2.55125, w0=(755204,'J/mol'), E0=(150530,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06871057353442966, var=57.68226706587711, Tref=1000.0, N=27, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 27 training reactions at node Root + Total Standard Deviation in ln(k): 15.398370535650425"""), rank = 11, - shortDesc = """BM rule fitted to 19 training reactions at node Root -Total Standard Deviation in ln(k): 4.173671487051275""", + shortDesc = """BM rule fitted to 27 training reactions at node Root +Total Standard Deviation in ln(k): 15.398370535650425""", longDesc = """ -BM rule fitted to 19 training reactions at node Root -Total Standard Deviation in ln(k): 4.173671487051275 +BM rule fitted to 27 training reactions at node Root +Total Standard Deviation in ln(k): 15.398370535650425 """, ) entry( index = 2, - label = "Root_4R->C", - kinetics = ArrheniusBM(A=(7.88579e+21,'s^-1'), n=-1.81416, w0=(703750,'J/mol'), E0=(216779,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-29.470976721039033, var=1852.2904403864713, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->C - Total Standard Deviation in ln(k): 160.32795747506685"""), + label = "Root_1R!H-inRing", + kinetics = ArrheniusBM(A=(1.38702e+72,'s^-1'), n=-16.8799, w0=(670125,'J/mol'), E0=(378098,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0325128508066552, var=397.64301580674777, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing + Total Standard Deviation in ln(k): 42.570652188583445"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->C -Total Standard Deviation in ln(k): 160.32795747506685""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 42.570652188583445""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_4R->C -Total Standard Deviation in ln(k): 160.32795747506685 +BM rule fitted to 4 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 42.570652188583445 """, ) entry( index = 3, - label = "Root_N-4R->C", - kinetics = ArrheniusBM(A=(1.62985e-08,'s^-1'), n=6.15131, w0=(792618,'J/mol'), E0=(104854,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03619485067575475, var=3.8346489698107864, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-4R->C',), comment="""BM rule fitted to 17 training reactions at node Root_N-4R->C - Total Standard Deviation in ln(k): 4.016666137746275"""), + label = "Root_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(0.000146187,'s^-1'), n=4.93211, w0=(770000,'J/mol'), E0=(113160,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.003495637019007975, var=8.168116975953765, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 23 training reactions at node Root_N-1R!H-inRing + Total Standard Deviation in ln(k): 5.738299366319756"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-4R->C -Total Standard Deviation in ln(k): 4.016666137746275""", + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 5.738299366319756""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-4R->C -Total Standard Deviation in ln(k): 4.016666137746275 +BM rule fitted to 23 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 5.738299366319756 """, ) entry( index = 4, - label = "Root_4R->C_1R!H-inRing", - kinetics = ArrheniusBM(A=(1.23584e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(183610,'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_4R->C_1R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R->C_1R!H-inRing - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H-inRing_4R->C", + kinetics = ArrheniusBM(A=(2.13185e+78,'s^-1'), n=-18.7334, w0=(707000,'J/mol'), E0=(425945,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0411052931213147, var=501.438488492061, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_4R->C + Total Standard Deviation in ln(k): 47.50751869915296"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->C_1R!H-inRing -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_4R->C +Total Standard Deviation in ln(k): 47.50751869915296""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->C_1R!H-inRing -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_4R->C +Total Standard Deviation in ln(k): 47.50751869915296 """, ) entry( index = 5, - label = "Root_4R->C_N-1R!H-inRing", - kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(384026,'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->C_N-1R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R->C_N-1R!H-inRing + label = "Root_1R!H-inRing_N-4R->C", + kinetics = ArrheniusBM(A=(4.0435e+11,'s^-1'), n=1.01704, w0=(559500,'J/mol'), E0=(135903,'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_1R!H-inRing_N-4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->C_N-1R!H-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->C_N-1R!H-inRing +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 6, - label = "Root_N-4R->C_3R!H->C", - kinetics = ArrheniusBM(A=(635.413,'s^-1'), n=2.83859, w0=(783500,'J/mol'), E0=(219488,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012207818220425905, var=12.527101437509526, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_3R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->C_3R!H->C - Total Standard Deviation in ln(k): 7.098555561663242"""), + label = "Root_N-1R!H-inRing_3R!H->C", + kinetics = ArrheniusBM(A=(0.0954007,'s^-1'), n=3.97882, w0=(762750,'J/mol'), E0=(250868,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05104117971660031, var=160.05464641490252, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C + Total Standard Deviation in ln(k): 25.490690006267023"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->C_3R!H->C -Total Standard Deviation in ln(k): 7.098555561663242""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C +Total Standard Deviation in ln(k): 25.490690006267023""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->C_3R!H->C -Total Standard Deviation in ln(k): 7.098555561663242 +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C +Total Standard Deviation in ln(k): 25.490690006267023 """, ) entry( index = 7, - label = "Root_N-4R->C_N-3R!H->C", - kinetics = ArrheniusBM(A=(1.36227e-08,'s^-1'), n=6.17457, w0=(794571,'J/mol'), E0=(104564,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.036663879476713866, var=3.6167730030024967, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C',), comment="""BM rule fitted to 14 training reactions at node Root_N-4R->C_N-3R!H->C - Total Standard Deviation in ln(k): 3.9046884509108764"""), + label = "Root_N-1R!H-inRing_N-3R!H->C", + kinetics = ArrheniusBM(A=(0.000109409,'s^-1'), n=4.96965, w0=(771526,'J/mol'), E0=(112528,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00255753453896434, var=7.194105339202176, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-3R!H->C + Total Standard Deviation in ln(k): 5.383492195805062"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-4R->C_N-3R!H->C -Total Standard Deviation in ln(k): 3.9046884509108764""", + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-3R!H->C +Total Standard Deviation in ln(k): 5.383492195805062""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-4R->C_N-3R!H->C -Total Standard Deviation in ln(k): 3.9046884509108764 +BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-3R!H->C +Total Standard Deviation in ln(k): 5.383492195805062 """, ) entry( index = 8, - label = "Root_N-4R->C_3R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(221387,'J/mol'), Tmin=(600,'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->C_3R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_3R!H->C_Ext-1R!H-R + label = "Root_1R!H-inRing_4R->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.1761e+10,'s^-1'), n=0.996245, w0=(707000,'J/mol'), E0=(405481,'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_1R!H-inRing_4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-1R!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->C_3R!H->C_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_3R!H->C_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 9, - label = "Root_N-4R->C_N-3R!H->C_3NS->S", - kinetics = ArrheniusBM(A=(2628.85,'s^-1'), n=2.78353, w0=(782000,'J/mol'), E0=(89057.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004857179637508415, var=0.25064116944332687, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C_3NS->S',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_3NS->S - Total Standard Deviation in ln(k): 1.0158560594211685"""), + label = "Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.6259e+11,'s^-1'), n=1.19107, w0=(707000,'J/mol'), E0=(249049,'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_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_3NS->S -Total Standard Deviation in ln(k): 1.0158560594211685""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_3NS->S -Total Standard Deviation in ln(k): 1.0158560594211685 +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 10, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S", - kinetics = ArrheniusBM(A=(4.71117e-08,'s^-1'), n=6.01657, w0=(798000,'J/mol'), E0=(106563,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.042885526969415354, var=3.2069381670551236, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C_N-3NS->S',), comment="""BM rule fitted to 11 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S - Total Standard Deviation in ln(k): 3.697817339145407"""), + label = "Root_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.23584e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(183610,'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_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S -Total Standard Deviation in ln(k): 3.697817339145407""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S -Total Standard Deviation in ln(k): 3.697817339145407 +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 11, - label = "Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(4909.53,'s^-1'), n=2.71698, w0=(782000,'J/mol'), E0=(88826.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1408662726283667e-06, var=3.5438674360202764e-06, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.003776812860711284"""), + label = "Root_N-1R!H-inRing_3R!H->C_4R->C", + kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(384026,'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-1R!H-inRing_3R!H->C_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_4R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.003776812860711284""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_4R->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.003776812860711284 +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_4R->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 12, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R", - kinetics = ArrheniusBM(A=(2.92444,'s^-1'), n=3.72909, w0=(798000,'J/mol'), E0=(116830,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06573990524748347, var=12.669811692818818, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R - Total Standard Deviation in ln(k): 7.300965786524997"""), + label = "Root_N-1R!H-inRing_3R!H->C_N-4R->C", + kinetics = ArrheniusBM(A=(635.413,'s^-1'), n=2.83859, w0=(783500,'J/mol'), E0=(219488,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012207818220425905, var=12.527101437509526, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C_N-4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C + Total Standard Deviation in ln(k): 7.098555561663242"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R -Total Standard Deviation in ln(k): 7.300965786524997""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C +Total Standard Deviation in ln(k): 7.098555561663242""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R -Total Standard Deviation in ln(k): 7.300965786524997 +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C +Total Standard Deviation in ln(k): 7.098555561663242 """, ) entry( index = 13, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N", - kinetics = ArrheniusBM(A=(7.72033e-12,'s^-1'), n=7.13865, w0=(798000,'J/mol'), E0=(101332,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000940629431949834, var=0.10603351980903279, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N - Total Standard Deviation in ln(k): 0.6551610347530803"""), + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S", + kinetics = ArrheniusBM(A=(2628.85,'s^-1'), n=2.78353, w0=(782000,'J/mol'), E0=(89057.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004857179637508415, var=0.25064116944332687, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_3NS->S',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S + Total Standard Deviation in ln(k): 1.0158560594211685"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N -Total Standard Deviation in ln(k): 0.6551610347530803""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S +Total Standard Deviation in ln(k): 1.0158560594211685""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N -Total Standard Deviation in ln(k): 0.6551610347530803 +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S +Total Standard Deviation in ln(k): 1.0158560594211685 """, ) entry( index = 14, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N", - kinetics = ArrheniusBM(A=(8.46062e-15,'s^-1'), n=7.98481, w0=(798000,'J/mol'), E0=(96853.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0026338346337519743, var=0.43967595157844896, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N - Total Standard Deviation in ln(k): 1.3359187179535994"""), + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S", + kinetics = ArrheniusBM(A=(0.00132983,'s^-1'), n=4.6492, w0=(769562,'J/mol'), E0=(116133,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.011878464585718973, var=6.628325949021129, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S + Total Standard Deviation in ln(k): 5.1911431859520585"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N -Total Standard Deviation in ln(k): 1.3359187179535994""", + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S +Total Standard Deviation in ln(k): 5.1911431859520585""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N -Total Standard Deviation in ln(k): 1.3359187179535994 +BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S +Total Standard Deviation in ln(k): 5.1911431859520585 """, ) entry( index = 15, - label = "Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(84839.5,'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->C_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R + label = "Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(221387,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!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->C_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 16, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(8.00067e+12,'s^-1'), n=0.391729, w0=(798000,'J/mol'), E0=(133048,'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->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-1R!H-R + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(4909.53,'s^-1'), n=2.71698, w0=(782000,'J/mol'), E0=(88826.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1408662726283667e-06, var=3.5438674360202764e-06, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.003776812860711284"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.003776812860711284""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.003776812860711284 +""", +) + +entry( + index = 17, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(0.000164309,'s^-1'), n=4.97161, w0=(787889,'J/mol'), E0=(112114,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.051526042577798054, var=4.08971979394378, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R + Total Standard Deviation in ln(k): 4.183649319777569"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 4.183649319777569""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 4.183649319777569 +""", +) + +entry( + index = 18, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R", + kinetics = ArrheniusBM(A=(4.74194e-14,'s^-1'), n=7.69802, w0=(798000,'J/mol'), E0=(92033.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012749512289493472, var=0.8377613591004845, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R + Total Standard Deviation in ln(k): 1.8669540248408663"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R +Total Standard Deviation in ln(k): 1.8669540248408663""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R +Total Standard Deviation in ln(k): 1.8669540248408663 +""", +) + +entry( + index = 19, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O", + kinetics = ArrheniusBM(A=(1.50087e+11,'s^-1'), n=0.45162, w0=(707000,'J/mol'), E0=(137659,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008012511677798886, var=3.4768369970791304, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O + Total Standard Deviation in ln(k): 3.7582167842883063"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O +Total Standard Deviation in ln(k): 3.7582167842883063""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O +Total Standard Deviation in ln(k): 3.7582167842883063 +""", +) + +entry( + index = 20, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O", + kinetics = ArrheniusBM(A=(4.85602e+09,'s^-1'), n=0.739985, w0=(707000,'J/mol'), E0=(193742,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 17, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(1.20077e-11,'s^-1'), n=7.05311, w0=(798000,'J/mol'), E0=(100604,'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->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + index = 21, + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(84839.5,'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-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-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->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-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->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 18, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N", - kinetics = ArrheniusBM(A=(7.35011e-13,'s^-1'), n=7.36802, w0=(798000,'J/mol'), E0=(90879,'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->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N + index = 22, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R", + kinetics = ArrheniusBM(A=(8.00067e+12,'s^-1'), n=0.391729, w0=(798000,'J/mol'), E0=(133048,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 19, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", - kinetics = ArrheniusBM(A=(1.29627e-12,'s^-1'), n=7.28519, w0=(798000,'J/mol'), E0=(101095,'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->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + index = 23, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N", + kinetics = ArrheniusBM(A=(6.91728e-07,'s^-1'), n=5.62342, w0=(779800,'J/mol'), E0=(106545,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006515153720890275, var=0.8806591803136841, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N + Total Standard Deviation in ln(k): 1.897682153588295"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N +Total Standard Deviation in ln(k): 1.897682153588295""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N +Total Standard Deviation in ln(k): 1.897682153588295 +""", +) + +entry( + index = 24, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N", + kinetics = ArrheniusBM(A=(8.46061e-15,'s^-1'), n=7.98481, w0=(798000,'J/mol'), E0=(96853.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00263383782615601, var=0.4396759609029318, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N + Total Standard Deviation in ln(k): 1.335918740070374"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 1.335918740070374""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 1.335918740070374 +""", +) + +entry( + index = 25, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.20077e-11,'s^-1'), n=7.05311, w0=(798000,'J/mol'), E0=(100604,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-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->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-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->C_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 20, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R", - kinetics = ArrheniusBM(A=(2.19963e-11,'s^-1'), n=6.98648, w0=(798000,'J/mol'), E0=(100797,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0060992050567732995, var=0.1675474541205485, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R - Total Standard Deviation in ln(k): 0.8359140421055807"""), + index = 26, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N", + kinetics = ArrheniusBM(A=(7.35011e-13,'s^-1'), n=7.36802, w0=(798000,'J/mol'), E0=(90879,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R -Total Standard Deviation in ln(k): 0.8359140421055807""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R -Total Standard Deviation in ln(k): 0.8359140421055807 +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 21, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R", - kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(97485.7,'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->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R + index = 27, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + kinetics = ArrheniusBM(A=(1.29627e-12,'s^-1'), n=7.28519, w0=(798000,'J/mol'), E0=(101095,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 22, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(3.21561e-15,'s^-1'), n=8.08717, w0=(798000,'J/mol'), E0=(97688.1,'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->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O + index = 28, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R", + kinetics = ArrheniusBM(A=(1.88124e+11,'s^-1'), n=0.620515, w0=(707000,'J/mol'), E0=(161496,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 23, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(7.48602e-15,'s^-1'), n=8.00071, w0=(798000,'J/mol'), E0=(97935.3,'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->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O + index = 29, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C", + kinetics = ArrheniusBM(A=(1.93892e+11,'s^-1'), n=0.308436, w0=(707000,'J/mol'), E0=(125262,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 24, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N", - kinetics = ArrheniusBM(A=(9.61654e-11,'s^-1'), n=6.78703, w0=(798000,'J/mol'), E0=(99834.1,'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->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N + index = 30, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C", + kinetics = ArrheniusBM(A=(7.72033e-12,'s^-1'), n=7.13865, w0=(798000,'J/mol'), E0=(101332,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0009406278385854534, var=0.10603351746797161, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C + Total Standard Deviation in ln(k): 0.6551610235432553"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C +Total Standard Deviation in ln(k): 0.6551610235432553""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C +Total Standard Deviation in ln(k): 0.6551610235432553 +""", +) + +entry( + index = 31, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R", + kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(97485.7,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 25, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", - kinetics = ArrheniusBM(A=(1.1358e-11,'s^-1'), n=7.08342, w0=(798000,'J/mol'), E0=(101820,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.774397504038806e-05, var=0.31280538790524537, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N + index = 32, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O", + kinetics = ArrheniusBM(A=(3.21561e-15,'s^-1'), n=8.08717, w0=(798000,'J/mol'), E0=(97688.1,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 33, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O", + kinetics = ArrheniusBM(A=(7.48602e-15,'s^-1'), n=8.00071, w0=(798000,'J/mol'), E0=(97935.3,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R", + kinetics = ArrheniusBM(A=(2.19963e-11,'s^-1'), n=6.98648, w0=(798000,'J/mol'), E0=(100797,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006099207969903697, var=0.16754745053310063, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R + Total Standard Deviation in ln(k): 0.8359140406399651"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R +Total Standard Deviation in ln(k): 0.8359140406399651""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R +Total Standard Deviation in ln(k): 0.8359140406399651 +""", +) + +entry( + index = 35, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N", + kinetics = ArrheniusBM(A=(9.61654e-11,'s^-1'), n=6.78703, w0=(798000,'J/mol'), E0=(99834.1,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 36, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(1.1358e-11,'s^-1'), n=7.08342, w0=(798000,'J/mol'), E0=(101820,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.774397504036697e-05, var=0.31280538790524537, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N Total Standard Deviation in ln(k): 1.1213232657408565"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N Total Standard Deviation in ln(k): 1.1213232657408565""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N Total Standard Deviation in ln(k): 1.1213232657408565 """, ) entry( - index = 26, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", - kinetics = ArrheniusBM(A=(4.38421e-12,'s^-1'), n=7.22006, w0=(798000,'J/mol'), E0=(103463,'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->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing + index = 37, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", + kinetics = ArrheniusBM(A=(4.38421e-12,'s^-1'), n=7.22006, w0=(798000,'J/mol'), E0=(103463,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 27, - label = "Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", - kinetics = ArrheniusBM(A=(7.07407e-11,'s^-1'), n=6.82872, w0=(798000,'J/mol'), E0=(100753,'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->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + index = 38, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", + kinetics = ArrheniusBM(A=(7.07407e-11,'s^-1'), n=6.82872, w0=(798000,'J/mol'), E0=(100753,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 39, + label = "Root", + kinetics = ArrheniusBM(A=(44220.4,'s^-1'), n=2.55125, w0=(755204,'J/mol'), E0=(150530,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06871057353442966, var=57.68226706587711, Tref=1000.0, N=27, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 27 training reactions at node Root + Total Standard Deviation in ln(k): 15.398370535650425"""), + rank = 11, + shortDesc = """BM rule fitted to 27 training reactions at node Root +Total Standard Deviation in ln(k): 15.398370535650425""", + longDesc = +""" +BM rule fitted to 27 training reactions at node Root +Total Standard Deviation in ln(k): 15.398370535650425 +""", +) + +entry( + index = 40, + label = "Root_1R!H-inRing", + kinetics = ArrheniusBM(A=(1.38702e+72,'s^-1'), n=-16.8799, w0=(670125,'J/mol'), E0=(378098,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0325128508066552, var=397.64301580674777, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing + Total Standard Deviation in ln(k): 42.570652188583445"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 42.570652188583445""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 42.570652188583445 +""", +) + +entry( + index = 41, + label = "Root_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(0.000146187,'s^-1'), n=4.93211, w0=(770000,'J/mol'), E0=(113160,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.003495637019007975, var=8.168116975953765, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 23 training reactions at node Root_N-1R!H-inRing + Total Standard Deviation in ln(k): 5.738299366319756"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 5.738299366319756""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 5.738299366319756 +""", +) + +entry( + index = 42, + label = "Root_1R!H-inRing_4R->C", + kinetics = ArrheniusBM(A=(2.13185e+78,'s^-1'), n=-18.7334, w0=(707000,'J/mol'), E0=(425945,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0411052931213147, var=501.438488492061, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_4R->C + Total Standard Deviation in ln(k): 47.50751869915296"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_4R->C +Total Standard Deviation in ln(k): 47.50751869915296""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_4R->C +Total Standard Deviation in ln(k): 47.50751869915296 +""", +) + +entry( + index = 43, + label = "Root_1R!H-inRing_N-4R->C", + kinetics = ArrheniusBM(A=(4.0435e+11,'s^-1'), n=1.01704, w0=(559500,'J/mol'), E0=(135903,'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_1R!H-inRing_N-4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 44, + label = "Root_N-1R!H-inRing_3R!H->C", + kinetics = ArrheniusBM(A=(0.0954007,'s^-1'), n=3.97882, w0=(762750,'J/mol'), E0=(250868,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05104117971660031, var=160.05464641490252, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C + Total Standard Deviation in ln(k): 25.490690006267023"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C +Total Standard Deviation in ln(k): 25.490690006267023""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C +Total Standard Deviation in ln(k): 25.490690006267023 +""", +) + +entry( + index = 45, + label = "Root_N-1R!H-inRing_N-3R!H->C", + kinetics = ArrheniusBM(A=(0.000109409,'s^-1'), n=4.96965, w0=(771526,'J/mol'), E0=(112528,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00255753453896434, var=7.194105339202176, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-3R!H->C + Total Standard Deviation in ln(k): 5.383492195805062"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-3R!H->C +Total Standard Deviation in ln(k): 5.383492195805062""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-3R!H->C +Total Standard Deviation in ln(k): 5.383492195805062 +""", +) + +entry( + index = 46, + label = "Root_1R!H-inRing_4R->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.1761e+10,'s^-1'), n=0.996245, w0=(707000,'J/mol'), E0=(405481,'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_1R!H-inRing_4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 47, + label = "Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.6259e+11,'s^-1'), n=1.19107, w0=(707000,'J/mol'), E0=(249049,'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_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 48, + label = "Root_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.23584e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(183610,'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_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_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_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 49, + label = "Root_N-1R!H-inRing_3R!H->C_4R->C", + kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(384026,'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-1R!H-inRing_3R!H->C_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_4R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_4R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_4R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 50, + label = "Root_N-1R!H-inRing_3R!H->C_N-4R->C", + kinetics = ArrheniusBM(A=(635.413,'s^-1'), n=2.83859, w0=(783500,'J/mol'), E0=(219488,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012207818220425905, var=12.527101437509526, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C_N-4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C + Total Standard Deviation in ln(k): 7.098555561663242"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C +Total Standard Deviation in ln(k): 7.098555561663242""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C +Total Standard Deviation in ln(k): 7.098555561663242 +""", +) + +entry( + index = 51, + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S", + kinetics = ArrheniusBM(A=(2628.85,'s^-1'), n=2.78353, w0=(782000,'J/mol'), E0=(89057.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004857179637508415, var=0.25064116944332687, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_3NS->S',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S + Total Standard Deviation in ln(k): 1.0158560594211685"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S +Total Standard Deviation in ln(k): 1.0158560594211685""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S +Total Standard Deviation in ln(k): 1.0158560594211685 +""", +) + +entry( + index = 52, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S", + kinetics = ArrheniusBM(A=(0.00132983,'s^-1'), n=4.6492, w0=(769562,'J/mol'), E0=(116133,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.011878464585718973, var=6.628325949021129, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S + Total Standard Deviation in ln(k): 5.1911431859520585"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S +Total Standard Deviation in ln(k): 5.1911431859520585""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S +Total Standard Deviation in ln(k): 5.1911431859520585 +""", +) + +entry( + index = 53, + label = "Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(221387,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-4R->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 54, + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(4909.53,'s^-1'), n=2.71698, w0=(782000,'J/mol'), E0=(88826.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1408662726283667e-06, var=3.5438674360202764e-06, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.003776812860711284"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.003776812860711284""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.003776812860711284 +""", +) + +entry( + index = 55, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(0.000164309,'s^-1'), n=4.97161, w0=(787889,'J/mol'), E0=(112114,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.051526042577798054, var=4.08971979394378, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R + Total Standard Deviation in ln(k): 4.183649319777569"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 4.183649319777569""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 4.183649319777569 +""", +) + +entry( + index = 56, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R", + kinetics = ArrheniusBM(A=(4.74194e-14,'s^-1'), n=7.69802, w0=(798000,'J/mol'), E0=(92033.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012749512289493472, var=0.8377613591004845, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R + Total Standard Deviation in ln(k): 1.8669540248408663"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R +Total Standard Deviation in ln(k): 1.8669540248408663""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R +Total Standard Deviation in ln(k): 1.8669540248408663 +""", +) + +entry( + index = 57, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O", + kinetics = ArrheniusBM(A=(1.50087e+11,'s^-1'), n=0.45162, w0=(707000,'J/mol'), E0=(137659,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008012511677798886, var=3.4768369970791304, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O + Total Standard Deviation in ln(k): 3.7582167842883063"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O +Total Standard Deviation in ln(k): 3.7582167842883063""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O +Total Standard Deviation in ln(k): 3.7582167842883063 +""", +) + +entry( + index = 58, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O", + kinetics = ArrheniusBM(A=(4.85602e+09,'s^-1'), n=0.739985, w0=(707000,'J/mol'), E0=(193742,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 59, + label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(84839.5,'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-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-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-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-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-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 60, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R", + kinetics = ArrheniusBM(A=(8.00067e+12,'s^-1'), n=0.391729, w0=(798000,'J/mol'), E0=(133048,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-3N-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 61, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N", + kinetics = ArrheniusBM(A=(6.91728e-07,'s^-1'), n=5.62342, w0=(779800,'J/mol'), E0=(106545,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006515153720890275, var=0.8806591803136841, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N + Total Standard Deviation in ln(k): 1.897682153588295"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N +Total Standard Deviation in ln(k): 1.897682153588295""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N +Total Standard Deviation in ln(k): 1.897682153588295 +""", +) + +entry( + index = 62, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N", + kinetics = ArrheniusBM(A=(8.46061e-15,'s^-1'), n=7.98481, w0=(798000,'J/mol'), E0=(96853.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00263383782615601, var=0.4396759609029318, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N + Total Standard Deviation in ln(k): 1.335918740070374"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 1.335918740070374""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 1.335918740070374 +""", +) + +entry( + index = 63, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.20077e-11,'s^-1'), n=7.05311, w0=(798000,'J/mol'), E0=(100604,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 64, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N", + kinetics = ArrheniusBM(A=(7.35011e-13,'s^-1'), n=7.36802, w0=(798000,'J/mol'), E0=(90879,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 65, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + kinetics = ArrheniusBM(A=(1.29627e-12,'s^-1'), n=7.28519, w0=(798000,'J/mol'), E0=(101095,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 66, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R", + kinetics = ArrheniusBM(A=(1.88124e+11,'s^-1'), n=0.620515, w0=(707000,'J/mol'), E0=(161496,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-4R-R_5R!H->O_Ext-4R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 67, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C", + kinetics = ArrheniusBM(A=(1.93892e+11,'s^-1'), n=0.308436, w0=(707000,'J/mol'), E0=(125262,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_4R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 68, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C", + kinetics = ArrheniusBM(A=(7.72033e-12,'s^-1'), n=7.13865, w0=(798000,'J/mol'), E0=(101332,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0009406278385854534, var=0.10603351746797161, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C + Total Standard Deviation in ln(k): 0.6551610235432553"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C +Total Standard Deviation in ln(k): 0.6551610235432553""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C +Total Standard Deviation in ln(k): 0.6551610235432553 +""", +) + +entry( + index = 69, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R", + kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(97485.7,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 70, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O", + kinetics = ArrheniusBM(A=(3.21561e-15,'s^-1'), n=8.08717, w0=(798000,'J/mol'), E0=(97688.1,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_5CO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 71, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O", + kinetics = ArrheniusBM(A=(7.48602e-15,'s^-1'), n=8.00071, w0=(798000,'J/mol'), E0=(97935.3,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_N-5R!H->N_N-5CO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 72, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R", + kinetics = ArrheniusBM(A=(2.19963e-11,'s^-1'), n=6.98648, w0=(798000,'J/mol'), E0=(100797,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006099207969903697, var=0.16754745053310063, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R + Total Standard Deviation in ln(k): 0.8359140406399651"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R +Total Standard Deviation in ln(k): 0.8359140406399651""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R +Total Standard Deviation in ln(k): 0.8359140406399651 +""", +) + +entry( + index = 73, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N", + kinetics = ArrheniusBM(A=(9.61654e-11,'s^-1'), n=6.78703, w0=(798000,'J/mol'), E0=(99834.1,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 74, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(1.1358e-11,'s^-1'), n=7.08342, w0=(798000,'J/mol'), E0=(101820,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.774397504036697e-05, var=0.31280538790524537, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N + Total Standard Deviation in ln(k): 1.1213232657408565"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N +Total Standard Deviation in ln(k): 1.1213232657408565""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N +Total Standard Deviation in ln(k): 1.1213232657408565 +""", +) + +entry( + index = 75, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", + kinetics = ArrheniusBM(A=(4.38421e-12,'s^-1'), n=7.22006, w0=(798000,'J/mol'), E0=(103463,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 76, + label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", + kinetics = ArrheniusBM(A=(7.07407e-11,'s^-1'), n=6.82872, w0=(798000,'J/mol'), E0=(100753,'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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->C_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, )