diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index 14339b203e..57bbcc5655 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -43,3227 +43,3419 @@ entry( index = 1, - label = "Root_Ext-1R!H-R", + label = "Root_Ext-4R-R", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} 2 *3 R!H u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 R u[1,2,3,4] -5 R!H ux {1,[S,D,T,B]} +4 *1 R u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 2, - label = "Root_Ext-1R!H-R_4R->O", + label = "Root_Ext-4R-R_5R!H-u0", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u[1,2,3,4] -5 C ux {1,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 R u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 3, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R", + label = "Root_Ext-4R-R_5R!H-u0_4R->N", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u[1,2,3,4] {6,[S,D,T,B]} -5 C ux {1,[S,D,T,B]} -6 O ux {4,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N", group = """ -1 *2 C u0 {2,S} {3,S} {5,S} -2 *3 C u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 {6,[S,D,T,B]} -5 C ux {1,S} -6 O ux {4,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 N u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 5, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H", group = """ -1 *2 C u0 {2,S} {3,S} {5,S} -2 *3 C u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 {6,[S,D,T,B]} -5 C ux {1,S} {7,[S,D,T,B]} -6 O ux {4,[S,D,T,B]} -7 C ux {5,[S,D,T,B]} +1 *2 R!H u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 6, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O", group = """ -1 *2 C u0 {2,S} {3,S} {5,S} {8,S} -2 *3 C u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 {6,[S,D,T,B]} -5 C ux {1,S} {7,[S,D,T,B]} -6 O ux {4,[S,D,T,B]} -7 C ux {5,[S,D,T,B]} -8 C u0 {1,S} +1 *2 O u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 7, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_4N-u1", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} {8,S} -2 *3 C u[1,2] r0 {1,S} +1 *2 O u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} 3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 {6,[S,D,T,B]} -5 C ux r0 {1,S} {7,[S,D,T,B]} -6 O ux {4,[S,D,T,B]} -7 C ux {5,[S,D,T,B]} -8 C u0 r0 {1,S} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} +4 *1 N u1 {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 8, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_N-4N-u1", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} {7,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 {6,S} -5 C u0 r0 {1,S} -6 O u1 r0 {4,S} -7 C u0 r0 {1,S} +1 *2 O u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} +3 *4 H u0 r0 {1,S} +4 *1 N u2 {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_N-1R!H->O", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} -2 *3 C u1 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u[1,2,3,4] {6,S} -5 C u0 {1,D} -6 O u1 r0 {4,S} +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] r0 {5,[S,D,T,B,Q]} +5 R!H u0 r0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 10, - label = "Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_N-Sp-2N-1R!H", group = """ -1 *2 C u0 {2,S} {3,S} {5,S} -2 *3 C u1 {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 -5 C u0 {1,S} +1 *2 R!H u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} +3 *4 H u0 r0 {1,S} +4 *1 N u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 11, - label = "Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} {6,[S,D,T,B]} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 -5 C u0 r0 {1,S} -6 R!H ux {1,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 O u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 12, - label = "Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u[1,2,3,4] -5 C ux {1,D} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 O u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 13, - label = "Root_Ext-1R!H-R_N-4R->O", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_5R!H->N", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [H,C,N,S] u[1,2,3,4] -5 R!H ux {1,[S,D,T,B]} +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 O u1 r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] r0 {5,[S,D,T,B,Q]} +5 N u0 r0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 14, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [H,C,N,S] u[1,2,3,4] -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} +1 *2 O u0 {2,S} {3,S} +2 *3 O u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 {5,[S,D,T,B,Q]} +5 [C,O] u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_5CO->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} +1 *2 O u0 {2,S} {3,S} +2 *3 O u[1,2] {1,S} +3 *4 H u0 r0 {1,S} +4 *1 N u1 {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_N-5CO->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {7,[S,D,T,B]} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 R!H ux {4,[S,D,T,B]} +1 *2 O u0 {2,S} {3,S} +2 *3 O u[1,2] {1,S} +3 *4 H u0 r0 {1,S} +4 *1 N u1 {5,[S,D,T,B,Q]} +5 O u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 17, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C", + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_N-1R!H->O", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u1 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 C u1 r0 {7,T} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 R!H u0 r0 {4,T} +1 *2 N u0 {2,S} {3,S} +2 *3 O u[1,2] {1,S} +3 *4 H u0 r0 {1,S} +4 *1 N u1 {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 18, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {7,[S,D,B]} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 R!H ux {4,[S,D,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 19, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {7,[S,D,B]} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 C ux {4,[S,D,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 20, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {7,S} {8,[S,D,T,B]} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 C ux {4,S} -8 R!H ux {4,[S,D,T,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {5,D} +5 R!H u0 {4,D} """, kinetics = None, ) entry( index = 21, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_5R!H->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 r0 {1,S} -4 *1 C u[1,2,3,4] {7,S} {8,[S,D,T,B]} {9,[S,D,T,B]} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 C ux {4,S} -8 R!H ux {4,[S,D,T,B]} -9 R!H ux {4,[S,D,T,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( index = 22, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_N-5R!H->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {7,[S,D,B]} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 C ux {4,[S,D,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {5,D} +5 [O,N] u0 {4,D} """, kinetics = None, ) entry( index = 23, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {7,S} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 C ux {4,S} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,T,B]} +5 R!H u0 {4,[S,T,B]} """, kinetics = None, ) entry( index = 24, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} +1 *2 O u0 {2,S} {3,S} +2 *3 C u1 {1,S} 3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {7,D} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 C ux {4,D} +4 *1 C u[1,2,3,4] {5,S} {6,[S,D,T,B,Q]} +5 C u0 {4,S} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 25, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R_Ext-4COS-R", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} +1 *2 O u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} 3 *4 H u0 r0 {1,S} -4 *1 C u[1,2,3,4] {7,[S,D,B]} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 O ux {4,[S,D,B]} +4 *1 C u[1,2,3,4] r0 {5,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +5 C u0 r0 {4,S} +6 R!H ux {4,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 26, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [H,S] u[1,2,3,4] -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,T,B]} +5 R!H u0 {4,[S,T,B]} """, kinetics = None, ) entry( index = 27, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} 2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 r0 {1,S} -4 *1 H u[1,2,3,4] -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,[S,T,B]} +5 R!H u0 {4,[S,T,B]} """, kinetics = None, ) entry( index = 28, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Ext-5R!H-R", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} 2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 S u[1,2,3,4] -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} +4 *1 C u[1,2,3,4] {5,[S,T,B]} +5 R!H u0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 29, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 r0 {1,S} -4 *1 S u[1,2,3,4] {7,S} -5 R!H ux {1,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} -7 C u0 r0 {4,S} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} +1 *2 O u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 C u1 {5,S} +5 R!H u0 {4,S} """, kinetics = None, ) entry( index = 30, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_5R!H->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] -5 C ux {1,D} +1 *2 O u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 {5,S} +5 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 31, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_N-5R!H->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,T,B]} -5 C ux {1,D} -6 R!H ux {4,[S,D,T,B]} +1 *2 O u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 {5,S} +5 O u0 r0 {4,S} """, kinetics = None, ) entry( index = 32, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_N-Sp-5R!H-4C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +1 *2 O u0 {2,[S,D,B]} {3,S} 2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,T,B]} -5 C ux {1,D} -6 C u0 r0 {4,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} +4 *1 C u[1,2,3,4] {5,T} +5 R!H u0 {4,T} """, kinetics = None, ) entry( index = 33, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C", group = """ -1 *2 C u0 {2,S} {3,S} {5,D} -2 *3 C u1 {1,S} -3 *4 H u0 {1,S} -4 *1 C u1 {6,[S,D,T,B]} {7,[S,D,T,B]} -5 C u0 {1,D} -6 R!H ux {4,[S,D,T,B]} -7 R!H ux {4,[S,D,T,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,S} +5 R!H u0 {4,S} """, kinetics = None, ) entry( index = 34, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_5R!H->C", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,D} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} -5 C u0 r0 {1,D} -6 R!H ux {4,[S,D,T,B]} -7 R!H ux {4,[S,D,T,B]} -8 R!H ux {4,[S,D,T,B]} +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 35, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_N-5R!H->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +1 *2 O u0 {2,[S,D,B]} {3,S} 2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,S} -5 C ux {1,D} -6 C ux {4,S} +4 *1 O u[1,2,3,4] {5,S} +5 O u0 {4,S} """, kinetics = None, ) entry( index = 36, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,D} -5 C ux {1,D} -6 C ux {4,D} +1 *2 O u0 {2,S} {3,S} +2 *3 [O,N] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {5,S} +5 R!H u0 {4,S} """, kinetics = None, ) entry( index = 37, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_2NO->O", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [H,C,N,S] u[1,2,3,4] -5 C ux {1,[S,B]} +1 *2 O u0 r0 {2,S} {3,S} +2 *3 O u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {5,S} +5 R!H u0 r0 {4,S} """, kinetics = None, ) entry( index = 38, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_N-2NO->O", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [H,C,N,S] u[1,2,3,4] {6,[S,D,T,B]} -5 C ux {1,[S,B]} -6 R!H ux {4,[S,D,T,B]} +1 *2 O u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {5,S} +5 R!H u0 r0 {4,S} """, kinetics = None, ) entry( index = 39, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O", group = """ -1 *2 C u0 {2,S} {3,S} {5,S} -2 *3 C u1 {1,S} -3 *4 H u0 {1,S} -4 *1 [H,C,N,S] u[1,2,3,4] {6,S} -5 C u0 {1,S} -6 S ux {4,S} +1 *2 [C,S,N] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 40, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_5R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} -2 *3 C u1 r0 {1,S} {7,[S,D,T,B]} -3 *4 H u0 r0 {1,S} -4 *1 [H,C,N,S] u[1,2,3,4] r0 {6,S} -5 C u0 r0 {1,S} -6 S ux r0 {4,S} -7 R!H ux {2,[S,D,T,B]} +1 *2 [C,S,N] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 N u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 41, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [H,C,N,S] u[1,2,3,4] {6,[S,D,T,B]} -5 C ux {1,[S,B]} -6 [I,Br,F,Cl,O,P,C,N,Si] ux {4,[S,D,T,B]} +1 *2 [C,S,N] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 [C,S,O] u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 42, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,T,B]} -5 C ux {1,[S,B]} -6 [I,Br,F,Cl,O,P,C,N,Si] ux {4,[S,D,T,B]} +1 *2 [C,S,N] u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 S u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 43, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_4COS->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 {6,T} -5 C ux {1,[S,B]} -6 [I,Br,F,Cl,O,P,C,N,Si] u0 {4,T} +1 *2 [C,S,N] u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u[1,2,3,4] r0 {5,S} +5 S u0 r0 {4,S} """, kinetics = None, ) entry( index = 44, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,B]} -5 C ux {1,[S,B]} -6 [I,Br,F,Cl,O,P,C,N,Si] ux {4,[S,D,B]} +1 *2 [C,S,N] u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 S u1 {5,[S,D,T,B,Q]} +5 S u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 45, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_1CNS->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,B]} -5 C ux {1,[S,B]} -6 C ux {4,[S,D,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 S u1 {5,[S,D,T,B,Q]} +5 S u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 46, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_N-1CNS->C", group = """ -1 *2 C u0 r1 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 {6,[S,D,B]} -5 C ux {1,[S,B]} -6 C u0 {4,[S,D,B]} +1 *2 S u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 S u1 {5,[S,D,T,B,Q]} +5 S u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 47, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S", group = """ -1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,B]} -5 C ux {1,[S,B]} -6 C ux {4,[S,D,B]} +1 *2 [C,S,N] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,O] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 [C,O] u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 48, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O", group = """ -1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,B]} {7,[S,D,T,B]} -5 C ux {1,[S,B]} -6 C ux {4,[S,D,B]} -7 R!H ux {4,[S,D,T,B]} +1 *2 [C,S,N] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 49, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} -2 *3 C u1 {1,S} +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} 3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,B]} {7,[S,D,T,B]} -5 C u0 {1,S} -6 C ux {4,[S,D,B]} -7 R!H ux {4,[S,D,T,B]} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 50, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_2R!H->O", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u[1,2,3,4] r0 {6,[S,D,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} -5 C u0 r0 {1,S} -6 C ux r0 {4,[S,D,B]} -7 R!H ux {4,[S,D,T,B]} -8 R!H ux {4,[S,D,T,B]} +1 *2 N u0 {2,S} {3,S} +2 *3 O u[1,2] {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 51, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O", group = """ -1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 S u[1,2] {1,[S,D,B]} +1 *2 N u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} 3 *4 H u0 {1,S} -4 *1 C u1 {6,S} {7,S} -5 C ux {1,[S,B]} -6 C u0 {4,S} -7 C u0 {4,S} +4 *1 O u1 {5,S} +5 O u0 {4,S} """, kinetics = None, ) entry( index = 52, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_2N-u1", group = """ -1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 S u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 {6,S} {7,S} -5 C ux {1,[S,B]} -6 C u0 {4,S} {9,[S,D,T,B]} -7 C u0 r0 {4,S} {8,D} -8 C u0 r0 {7,D} -9 R!H ux {6,[S,D,T,B]} +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 r0 {5,S} +5 O u0 r0 {4,S} """, kinetics = None, ) entry( index = 53, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_N-2N-u1", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} -2 *3 C u1 {1,S} +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u2 r0 {1,S} 3 *4 H u0 {1,S} -4 *1 C u1 {6,S} -5 C u0 {1,S} -6 C u0 {4,S} +4 *1 O u1 r0 {5,S} +5 O u0 r0 {4,S} """, kinetics = None, ) entry( index = 54, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 {6,S} -5 C u0 r0 {1,S} -6 C u0 r0 {4,S} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} +1 *2 [C,S,N] u0 {2,[B,D]} {3,S} +2 *3 N u1 {1,[B,D]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 55, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_1CNS->C", group = """ -1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] {6,D} -5 C ux {1,[S,B]} -6 C ux {4,D} +1 *2 C u0 {2,[B,D]} {3,S} +2 *3 N u1 {1,[B,D]} +3 *4 H u0 r0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 56, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_N-1CNS->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u1 {1,[S,D,B]} -3 *4 H u0 r0 {1,S} -4 *1 C u[1,2,3,4] {6,[S,D,B]} -5 C u0 {1,[S,B]} -6 O ux {4,[S,D,B]} +1 *2 N u0 {2,[B,D]} {3,S} +2 *3 N u1 {1,[B,D]} +3 *4 H u0 r0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 57, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 R!H u1 {1,[S,D,B]} -3 *4 H u0 r0 {1,S} -4 *1 S u[1,2,3,4] {6,[S,D,T,B]} -5 C u0 {1,[S,B]} -6 [I,Br,F,Cl,O,P,C,N,Si] ux {4,[S,D,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 [C,O] u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 58, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 C u1 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] -5 C u0 {1,[S,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 59, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 C u1 {1,[S,D,B]} -3 *4 H u0 r0 {1,S} -4 *1 C u1 -5 C u0 {1,[S,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 60, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_1CNS-inRing", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} -2 *3 C u1 {1,[S,D,B]} -3 *4 H u0 r0 {1,S} -4 *1 C u2 -5 C u0 {1,[S,B]} +1 *2 C u0 r1 {2,[S,D,B]} {3,S} +2 *3 C u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u1 {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 61, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing", group = """ -1 *2 C u0 r0 {2,S} {3,S} {5,S} -2 *3 C u[1,2] r0 {1,S} +1 *2 C u0 r0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 [H,S] u[1,2,3,4] r0 -5 C ux r0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 62, - label = "Root_Ext-2R!H-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-2C-R", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} {5,[S,D,T,B]} -3 *4 H u0 {1,S} -4 *1 R u[1,2,3,4] -5 R!H ux {2,[S,D,T,B]} +1 *2 C u0 r0 {2,S} {3,S} +2 *3 C u[1,2] r0 {1,S} {7,[S,D,T,B,Q]} +3 *4 H u0 r0 {1,S} +4 *1 [C,S] u[1,2,3,4] r0 {5,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 63, - label = "Root_Ext-2R!H-R_2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 C u[1,2] {1,S} {5,[S,D,T,B]} -3 *4 H u0 {1,S} -4 *1 R u[1,2,3,4] -5 C ux {2,[S,D,T,B]} +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {7,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 64, - label = "Root_Ext-2R!H-R_2R!H->C_4R->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R", group = """ -1 *2 C u0 r0 {2,S} {3,S} -2 *3 C u[1,2] r0 {1,S} {5,[S,D,T,B]} -3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] r0 -5 C ux {2,[S,D,T,B]} +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 65, - label = "Root_Ext-2R!H-R_2R!H->C_N-4R->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_4CS->C", group = """ -1 *2 C u0 r0 {2,S} {3,S} -2 *3 C u[1,2] r0 {1,S} {5,[S,D,T,B]} -3 *4 H u0 {1,S} -4 *1 [H,N,O] u[1,2,3,4] r0 -5 C ux {2,[S,D,T,B]} +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 66, - label = "Root_Ext-2R!H-R_N-2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_N-4CS->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} -2 *3 N u[1,2] {1,[S,D,B]} {5,[S,D,T,B]} -3 *4 H u0 {1,S} -4 *1 R u[1,2,3,4] -5 O ux {2,[S,D,T,B]} +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 S u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 67, - label = "Root_Ext-2R!H-R_N-2R!H->C_4R->H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS", group = """ -1 *2 C u0 r0 {2,D} {3,S} -2 *3 N u[1,2] r0 {1,D} {5,[S,D,T,B]} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 -5 O ux {2,[S,D,T,B]} +1 *2 C u0 r0 {2,S} {3,S} {7,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 [C,S] u1 {5,S} +5 C u0 {4,S} {6,D} +6 C u0 {5,D} +7 C u0 {1,S} """, kinetics = None, ) entry( index = 68, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_4CS->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} -2 *3 N u[1,2] {1,[S,D,B]} {5,[S,D,T,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,O] u[1,2,3,4] -5 O ux {2,[S,D,T,B]} +1 *2 C u0 r0 {2,S} {3,S} {7,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 C u0 r0 {1,S} """, kinetics = None, ) entry( index = 69, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_N-4CS->C", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} -2 *3 N u1 {1,[S,D,B]} {5,S} +1 *2 C u0 r0 {2,S} {3,S} {7,S} +2 *3 C u1 r0 {1,S} 3 *4 H u0 r0 {1,S} -4 *1 O u1 -5 O u0 r0 {2,S} +4 *1 S u1 r0 {5,S} +5 C u0 r0 {4,S} {6,D} +6 C u0 r0 {5,D} +7 C u0 r0 {1,S} """, kinetics = None, ) entry( index = 70, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_N-Sp-7R!H-1CNS", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 N u[1,2] {1,D} {5,[S,D,T,B]} +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {7,D} +2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 [C,N] u[1,2,3,4] -5 O ux {2,[S,D,T,B]} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {1,D} """, kinetics = None, ) entry( index = 71, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C", group = """ -1 *2 C u0 r0 {2,D} {3,S} -2 *3 N u[1,2] r0 {1,D} {5,[S,D,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 S u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 C u[1,2,3,4] r0 -5 O ux {2,[S,D,T,B]} +4 *1 C u[1,2,3,4] {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 72, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C_Ext-4CS-R_Ext-7R!H-R", group = """ -1 *2 C u0 r0 {2,D} {3,S} -2 *3 N u[1,2] r0 {1,D} {5,[S,D,T,B]} -3 *4 H u0 {1,S} -4 *1 N u[1,2,3,4] r0 -5 O ux {2,[S,D,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 S u[1,2] {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 C u[1,2,3,4] {5,[S,D,T,B,Q]} {7,S} +5 C u0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} +7 C u0 r0 {4,S} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 73, - label = "Root_4R->H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS", group = """ -1 *2 R!H u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +1 *2 C u0 {2,S} {3,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,T} +5 C u0 {4,T} """, kinetics = None, ) entry( index = 74, - label = "Root_4R->H_Sp-2R!H-1R!H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R", group = """ -1 *2 R!H u0 {2,S} {3,S} -2 *3 R!H u[1,2] {1,S} +1 *2 C u0 {2,S} {3,S} {6,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,S} 3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +4 *1 C u[1,2,3,4] {5,T} +5 C u0 {4,T} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 75, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Ext-1CNS-R", group = """ -1 *2 R!H u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} +1 *2 C u0 r0 {2,S} {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 C u[1,2] r0 {1,S} 3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +4 *1 C u[1,2,3,4] r0 {5,T} +5 C u0 r0 {4,T} +6 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 76, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,B]} +5 [C,O] u0 {4,[S,D,B]} """, kinetics = None, ) entry( index = 77, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R", group = """ -1 *2 O u0 r0 {2,S} {3,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 +1 *2 C u0 {2,[S,D,B]} {3,S} {6,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,B]} +5 [C,O] u0 {4,[S,D,B]} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 78, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS", group = """ -1 *2 O u0 r0 {2,S} {3,S} -2 *3 [N,O] u1 r0 {1,S} +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} +2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 +4 *1 [C,S] u[1,2,3,4] {5,[S,D,B]} +5 [C,O] u0 {4,[S,D,B]} +6 C ux {1,S} """, kinetics = None, ) entry( index = 79, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C", group = """ -1 *2 [C,N] u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} +2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +4 *1 [C,S] u[1,2,3,4] {5,[S,D,B]} +5 C u0 {4,[S,D,B]} +6 C ux {1,S} """, kinetics = None, ) entry( index = 80, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} +2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +4 *1 C u[1,2,3,4] {5,[S,D,B]} {7,[S,D,T,B,Q]} +5 C u0 {4,[S,D,B]} +6 C ux {1,S} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 81, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 C u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 H u1 +1 *2 C u0 {2,S} {3,S} {6,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,[S,D,B]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +5 C u0 {4,[S,D,B]} +6 C u0 {1,S} +7 R!H ux {4,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 82, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R_Ext-1CNS-R", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 [N,O] u1 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +1 *2 C u0 r0 {2,S} {3,S} {6,S} {9,[S,D,T,B,Q]} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 {5,[S,D,B]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +5 C u0 r0 {4,[S,D,B]} +6 C u0 r0 {1,S} +7 R!H ux {4,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} +9 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 83, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-1CNS-R", group = """ -1 *2 C u0 r0 {2,S} {3,S} -2 *3 N u1 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} {8,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,[S,D,B]} {7,[S,D,T,B,Q]} +5 C u0 {4,[S,D,B]} +6 C ux {1,S} +7 C ux {4,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 84, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R", group = """ -1 *2 C u0 r0 {2,S} {3,S} -2 *3 O u1 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,B]} +5 C u0 {4,[S,D,B]} +6 C ux {1,S} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 85, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,[S,D,B]} +5 C u0 {4,[S,D,B]} +6 C ux {1,S} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 86, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_Sp-5C-4C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 C u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 H u1 +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,S} +5 C u0 {4,S} +6 C ux {1,S} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 87, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_N-Sp-5C-4C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 [N,O] u1 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,D} +5 C u0 {4,D} +6 C ux {1,S} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 88, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_N-4CS->C", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 N u1 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 +1 *2 C u0 r0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 S u1 r0 {5,[S,D,B]} +5 C u0 r0 {4,[S,D,B]} +6 C u0 r0 {1,S} +7 C u0 r0 {1,S} """, kinetics = None, ) entry( index = 89, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Sp-5C-4CS", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 O u1 r0 {1,S} +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} +2 *3 C u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 +4 *1 C u[1,2,3,4] {5,S} +5 C u0 {4,S} +6 C ux {1,S} """, kinetics = None, ) entry( index = 90, - label = "Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_N-Sp-5C-4CS", group = """ -1 *2 R!H u0 r0 {2,S} {3,S} -2 *3 R!H u2 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 +1 *2 C u0 {2,[S,D,B]} {3,S} {6,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,D} +5 C u0 {4,D} +6 C ux {1,S} """, kinetics = None, ) entry( index = 91, - label = "Root_4R->H_N-Sp-2R!H-1R!H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C", group = """ -1 *2 R!H u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] +1 *2 C u0 {2,S} {3,S} {6,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,S} +5 O u0 {4,S} +6 C u0 {1,S} """, kinetics = None, ) entry( index = 92, - label = "Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C_Ext-1CNS-R", group = """ -1 *2 C u0 r0 {2,D} {3,S} -2 *3 R!H u1 r0 {1,D} +1 *2 C u0 r0 {2,S} {3,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 C u[1,2] r0 {1,S} 3 *4 H u0 {1,S} -4 *1 H u[1,2,3,4] r0 +4 *1 C u[1,2,3,4] r0 {5,S} +5 O u0 r0 {4,S} +6 C u0 r0 {1,S} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 93, - label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 H u1 +1 *2 C u0 {2,[S,D,B]} {3,S} {6,[B,D,T,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,[S,D,B]} +5 C u0 {4,[S,D,B]} +6 C ux {1,[B,D,T,Q]} """, kinetics = None, ) entry( index = 94, - label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 C u[1,2] {1,D} -3 *4 H u0 r0 {1,S} -4 *1 H u1 +1 *2 C u0 {2,S} {3,S} {6,D} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,S} {7,[S,D,T,B,Q]} +5 C u0 {4,S} +6 C u0 {1,D} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 95, - label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R_Ext-4CS-R", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 N u[1,2] {1,D} -3 *4 H u0 r0 {1,S} -4 *1 H u1 +1 *2 C u0 r0 {2,S} {3,S} {6,D} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 {5,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +5 C u0 r0 {4,S} +6 C u0 r0 {1,D} +7 R!H ux {4,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 96, - label = "Root_N-4R->H", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Sp-5CO-4CCOS", group = """ -1 *2 R!H u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u[1,2,3,4] +1 *2 C u0 {2,[S,D,B]} {3,S} {6,[B,D,T,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,S} +5 C u0 {4,S} +6 C ux {1,[B,D,T,Q]} """, kinetics = None, ) entry( index = 97, - label = "Root_N-4R->H_4CNOS-u1", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_N-Sp-5CO-4CCOS", group = """ -1 *2 R!H u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u1 +1 *2 C u0 {2,[S,D,B]} {3,S} {6,[B,D,T,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,D} +5 C u0 {4,D} +6 C ux {1,[B,D,T,Q]} """, kinetics = None, ) entry( index = 98, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u1 +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,B]} +5 C u0 {4,[S,D,B]} """, kinetics = None, ) entry( index = 99, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u1 +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,[S,D,B]} +5 C u0 {4,[S,D,B]} """, kinetics = None, ) entry( index = 100, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u1 {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 101, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 {5,D} -5 R!H u0 {4,D} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,S} {6,[S,D,T,B,Q]} +5 C u0 {4,S} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 102, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R_Ext-4CS-R", group = """ -1 *2 O u0 r0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 r0 {5,D} -5 C u0 {4,D} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +5 C u0 {4,S} +6 R!H ux {4,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 103, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_N-Sp-5C-4CS", group = """ -1 *2 O u0 r0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 r0 {5,D} -5 O u0 {4,D} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( index = 104, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_N-2R!H->C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u1 {5,[S,T,B]} -5 R!H ux {4,[S,T,B]} +1 *2 C u0 r0 {2,S} {3,S} +2 *3 S u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 [C,S] u1 r0 {5,[S,D,B]} +5 C u0 r0 {4,[S,D,B]} """, kinetics = None, ) entry( index = 105, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R", + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_N-5CO->C", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 C u1 {1,S} -3 *4 H u0 {1,S} -4 *1 C u1 {5,S} {6,[S,D,T,B]} -5 C u0 {4,S} -6 R!H ux {4,[S,D,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S] u[1,2,3,4] {5,[S,D,B]} +5 O u0 {4,[S,D,B]} """, kinetics = None, ) entry( index = 106, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R", + label = "Root_Ext-4R-R_N-5R!H-u0", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 C u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} -5 C u0 r0 {4,S} -6 R!H ux {4,[S,D,T,B]} -7 R!H ux {4,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 107, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u1 {5,[S,T,B]} -5 R!H ux {4,[S,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 108, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Ext-2R!H-R", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 {5,[S,T,B]} -5 R!H ux {4,[S,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} {6,[S,D,T,B,Q]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} +6 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 109, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 {5,S} -5 R!H ux {4,S} +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 110, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 {5,S} -5 C ux {4,S} +1 *2 C u0 {2,S} {3,S} {6,[S,D,T,B,Q]} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 111, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 {5,S} -5 O ux {4,S} +1 *2 C u0 {2,S} {3,S} {6,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {5,S} +5 O u1 {4,S} +6 R!H ux {1,S} """, kinetics = None, ) entry( index = 112, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R", group = """ -1 *2 O u0 r0 {2,S} {3,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 {5,T} -5 R!H u0 r0 {4,T} +1 *2 C u0 {2,S} {3,S} {6,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {5,S} +5 O u1 {4,S} +6 C ux {1,S} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 113, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,T,B]} -5 R!H ux {4,[S,T,B]} +1 *2 C u0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {5,S} +5 O u1 {4,S} +6 C ux {1,S} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 C u0 {1,S} """, kinetics = None, ) entry( index = 114, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R_Ext-8R!H-R", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,T,B]} -5 R!H u0 {4,[S,T,B]} +1 *2 C u0 r0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {5,S} +5 O u1 r0 {4,S} +6 C ux {1,S} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 C u0 r0 {1,S} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 115, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-1C-R", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,T,B]} -5 C u0 {4,[S,T,B]} +1 *2 C u0 r0 {2,S} {3,S} {6,S} {7,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {5,S} +5 O u1 r0 {4,S} +6 R!H ux {1,S} +7 C u0 r0 {1,S} """, kinetics = None, ) entry( index = 116, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_N-Sp-6R!H-1C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,T,B]} -5 O u0 {4,[S,T,B]} +1 *2 C u0 {2,S} {3,S} {6,[B,D,T,Q]} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} +6 C u0 r0 {1,[B,D,T,Q]} """, kinetics = None, ) entry( index = 117, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0", + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_N-Sp-2R!H-1C", group = """ -1 *2 O u0 r0 {2,S} {3,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 {5,S} -5 R!H u1 r0 {4,S} +1 *2 C u0 {2,D} {3,S} +2 *3 C u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 118, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C", + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 [O,S,N] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 119, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C", + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_1NOS->O", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {5,[S,D,T,B,Q]} +5 O u[1,2,3] {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 120, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C", + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 [N,O,S] u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u1 +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 N u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,S} +5 O u1 {4,S} """, kinetics = None, ) entry( index = 121, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O", + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_Sp-2R!H-1N", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 [N,O,S] u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {5,S} +5 O u1 r0 {4,S} """, kinetics = None, ) entry( index = 122, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R", + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_N-Sp-2R!H-1N", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 [N,O,S] u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 {5,S} -5 R!H u0 {4,S} +1 *2 N u0 r0 {2,D} {3,S} +2 *3 N u1 r0 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {5,S} +5 O u1 r0 {4,S} """, kinetics = None, ) entry( index = 123, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N", + label = "Root_4R->N", group = """ -1 *2 O u0 r0 {2,[S,D,B]} {3,S} -2 *3 N u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 r0 {5,S} -5 R!H u0 r0 {4,S} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] """, kinetics = None, ) entry( index = 124, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N", + label = "Root_4R->N_4N-u1", group = """ -1 *2 O u0 r0 {2,[S,D,B]} {3,S} -2 *3 O u[1,2] r0 {1,[S,D,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} 3 *4 H u0 {1,S} -4 *1 O u1 r0 {5,S} -5 R!H u0 r0 {4,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 125, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O", + label = "Root_4R->N_4N-u1_2R!H-u1", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 [N,O,S] u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N] u1 +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 126, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C", + label = "Root_4R->N_4N-u1_2R!H-u1_Ext-2R!H-R", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 [N,O,S] u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u1 {1,[S,D,B]} {5,[S,D,T,B,Q]} +3 *4 H u0 r0 {1,S} +4 *1 N u1 +5 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 127, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C", + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 [N,O,S] u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 R!H u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 128, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R", + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 O u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 N u1 {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 129, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N", + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_2R!H->O", group = """ -1 *2 O u0 {2,S} {3,S} +1 *2 N u0 {2,S} {3,S} 2 *3 O u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 N u1 {5,[S,D,T,B]} -5 N u0 r0 {4,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 130, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N", + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_N-2R!H->O", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 O u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 N u1 {5,[S,D,T,B]} -5 [I,Br,F,Cl,O,P,S,C,Si] ux {4,[S,D,T,B]} +1 *2 N u0 {2,S} {3,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 131, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C", + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N", group = """ -1 *2 O u0 r0 {2,[S,D,B]} {3,S} -2 *3 O u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 N u1 r0 {5,[S,D,T,B]} -5 C ux {4,[S,D,T,B]} +1 *2 O u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 132, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C", + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_2R!H->O", group = """ -1 *2 O u0 r0 {2,[S,D,B]} {3,S} -2 *3 O u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 N u1 r0 {5,[S,D,T,B]} -5 O ux {4,[S,D,T,B]} +1 *2 O u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 133, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N", + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_N-2R!H->O", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 N u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 O u0 {2,S} {3,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 134, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N", + label = "Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 O u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 R!H u0 {2,D} {3,S} +2 *3 N u1 {1,D} +3 *4 H u0 {1,S} +4 *1 N u1 """, kinetics = None, ) entry( index = 135, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O", + label = "Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u1 +1 *2 C u0 r0 {2,D} {3,S} +2 *3 N u1 r0 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 N u1 r0 """, kinetics = None, ) entry( index = 136, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O", + label = "Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 [O,N] u0 r0 {2,D} {3,S} +2 *3 N u1 r0 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 N u1 r0 """, kinetics = None, ) entry( index = 137, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R", + label = "Root_4R->N_4N-u1_N-2R!H-u1", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,D,T,B]} -5 O ux {4,[S,D,T,B]} +1 *2 R!H u0 r0 {2,[S,D,B]} {3,S} +2 *3 R!H u2 r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 r0 """, kinetics = None, ) entry( index = 138, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0", + label = "Root_4R->N_N-4N-u1", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,D,T,B]} -5 O u0 {4,[S,D,T,B]} +1 *2 R!H u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 N u2 """, kinetics = None, ) entry( index = 139, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS", + label = "Root_4R->N_N-4N-u1_1R!H->N", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 R!H u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,D,T,B]} -5 O u0 {4,[S,D,T,B]} +1 *2 N u0 r0 {2,S} {3,S} +2 *3 R!H u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 N u2 r0 """, kinetics = None, ) entry( index = 140, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N", + label = "Root_4R->N_N-4N-u1_N-1R!H->N", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 N u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,D,T,B]} -5 O u0 {4,[S,D,T,B]} +1 *2 [C,O] u0 r0 {2,S} {3,S} +2 *3 R!H u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 N u2 r0 """, kinetics = None, ) entry( index = 141, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1", + label = "Root_N-4R->N", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 N u1 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 r0 {5,[S,D,T,B]} -5 O u0 {4,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,S,H,O] u[1,2,3,4] """, kinetics = None, ) entry( index = 142, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1", + label = "Root_N-4R->N_4CHOS->C", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 N u2 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 r0 {5,[S,D,T,B]} -5 O u0 {4,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 143, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N", + label = "Root_N-4R->N_4CHOS->C_2R!H->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 O u[1,2] {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u1 {5,S} -5 O u0 r0 {4,S} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 144, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R", group = """ -1 *2 [C,N,S] u0 {2,D} {3,S} -2 *3 N u1 {1,D} -3 *4 H u0 {1,S} -4 *1 O u1 {5,S} -5 O u0 {4,S} +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] +5 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 145, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 N u1 {1,D} -3 *4 H u0 r0 {1,S} -4 *1 O u1 {5,S} -5 O u0 r0 {4,S} +1 *2 C u0 {2,[S,D,B]} {3,S} {5,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] +5 C ux {1,S} """, kinetics = None, ) entry( index = 146, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 N u1 {1,D} -3 *4 H u0 r0 {1,S} -4 *1 O u1 {5,S} -5 O u0 r0 {4,S} +1 *2 C u0 {2,[S,D,B]} {3,S} {5,S} {6,[S,D,T,B,Q]} +2 *3 C u1 {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 C u[1,2,3,4] +5 C ux {1,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 147, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_4C-u1", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u1 {5,[S,D,T,B]} -5 O u[1,2,3] {4,[S,D,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} {5,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 +5 C ux {1,S} """, kinetics = None, ) entry( index = 148, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4C-u1", group = """ -1 *2 [C,N,S] u0 r0 {2,S} {3,S} -2 *3 R!H u1 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 r0 {5,[S,D,T,B]} -5 O u1 {4,[S,D,T,B]} +1 *2 C u0 {2,[S,D,B]} {3,S} {5,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u2 +5 C ux {1,S} """, kinetics = None, ) entry( index = 149, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_N-Sp-5R!H-1R!H", group = """ -1 *2 [C,N,S] u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 O u1 {5,S} -5 O u[1,2,3] {4,S} +1 *2 C u0 r0 {2,S} {3,S} {5,[B,D,T,Q]} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 +5 C u0 r0 {1,[B,D,T,Q]} """, kinetics = None, ) entry( index = 150, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 r0 {1,S} -4 *1 O u1 {5,S} -5 O u[1,2,3] r0 {4,S} +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 C u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, kinetics = None, ) entry( index = 151, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_Sp-2C-1N", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 r0 {1,S} -4 *1 O u1 {5,S} -5 O u[1,2,3] r0 {4,S} +1 *2 N u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 """, kinetics = None, ) entry( index = 152, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_N-Sp-2C-1N", group = """ -1 *2 [C,N,S] u0 {2,S} {3,S} -2 *3 R!H u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 N u0 r0 {2,D} {3,S} +2 *3 C u1 r0 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 """, kinetics = None, ) entry( index = 153, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 [C,O] u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 154, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 C u1 {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 155, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_4C-u1", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 [N,O] u1 {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, kinetics = None, ) entry( index = 156, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 R!H u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u2 """, kinetics = None, ) entry( index = 157, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 N u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 158, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_4C-u1", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 N u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, kinetics = None, ) entry( index = 159, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1", + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 N u2 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u2 """, kinetics = None, ) entry( index = 160, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 [C,O] u1 {1,S} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 [O,N] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 161, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 N u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 162, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_Sp-2NO-1C", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 O u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 +1 *2 C u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 """, kinetics = None, ) entry( index = 163, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C", group = """ -1 *2 [C,N,S] u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 C u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 C u1 """, kinetics = None, ) entry( index = 164, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C_Ext-2NO-R", group = """ -1 *2 C u0 r0 {2,D} {3,S} -2 *3 R!H u1 r0 {1,D} -3 *4 H u0 r0 {1,S} -4 *1 O u1 r0 +1 *2 C u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} {5,[S,D,T,B,Q]} +3 *4 H u0 r0 {1,S} +4 *1 C u1 +5 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 165, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 [O,N] u0 {2,[S,D,B]} {3,S} +2 *3 [O,N] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 166, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 C u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 [O,N] u0 {2,[S,D,B]} {3,S} +2 *3 [O,N] u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 167, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_1NO->O", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 N u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 O u1 +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 [O,N] u1 {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 C u1 """, kinetics = None, ) entry( index = 168, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 +1 *2 N u0 {2,S} {3,S} +2 *3 [O,N] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] """, kinetics = None, ) entry( index = 169, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_2NO->O", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} +1 *2 N u0 r0 {2,S} {3,S} +2 *3 O u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 """, kinetics = None, ) entry( index = 170, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_N-2NO->O", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u1 {1,[S,D,B]} -3 *4 H u0 r0 {1,S} -4 *1 [C,N,S] u1 {5,T} -5 R!H u0 r0 {4,T} +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 """, kinetics = None, ) entry( index = 171, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS", + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_N-2NO-u1", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 {5,[S,D,B]} -5 R!H ux {4,[S,D,B]} +1 *2 [O,N] u0 r0 {2,S} {3,S} +2 *3 [O,N] u2 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 """, kinetics = None, ) entry( index = 172, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S", + label = "Root_N-4R->N_N-4CHOS->C", group = """ -1 *2 [C,N,S] u0 r0 {2,[S,D,B]} {3,S} -2 *3 S u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 r0 {5,[S,D,B]} -5 R!H ux {4,[S,D,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [O,H] u[1,2,3,4] """, kinetics = None, ) entry( index = 173, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S", + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 [C,N] u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 {5,[S,D,B]} -5 R!H ux {4,[S,D,B]} +1 *2 C u0 {2,S} {3,S} {5,[S,D,T,B,Q]} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 [O,H] u1 +5 C u0 {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 174, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O", + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 [C,N] u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 {5,[S,D,B]} -5 O ux {4,[S,D,B]} +1 *2 C u0 {2,S} {3,S} {5,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 [O,H] u1 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 175, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O", group = """ -1 *2 C u0 r0 {2,[S,D,B]} {3,S} -2 *3 [C,N] u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 r0 {5,[S,D,B]} -5 O ux {4,[S,D,B]} +1 *2 C u0 {2,S} {3,S} {5,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 176, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O_Ext-1R!H-R", group = """ -1 *2 [N,S] u0 r0 {2,[S,D,B]} {3,S} -2 *3 [C,N] u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 r0 {5,[S,D,B]} -5 O ux {4,[S,D,B]} +1 *2 C u0 {2,S} {3,S} {5,S} {6,[S,D,T,B,Q]} +2 *3 C u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 +5 C u0 r0 {1,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 177, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O", + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 {5,[S,D,B]} -5 [C,S] ux {4,[S,D,B]} +1 *2 C u0 {2,S} {3,S} {5,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u1 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 178, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS", + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O_Ext-1R!H-R", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 {5,S} -5 [C,S] ux {4,S} +1 *2 C u0 {2,S} {3,S} {5,S} {6,[S,D,T,B,Q]} +2 *3 C u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 H u1 +5 C u0 r0 {1,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 179, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R", + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_N-Sp-5R!H-1R!H", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 C u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 C u1 {5,S} {6,[S,D,T,B]} -5 C ux {4,S} -6 R!H ux {4,[S,D,T,B]} +1 *2 C u0 {2,S} {3,S} {5,[B,D,T,Q]} +2 *3 C u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 [O,H] u1 +5 C u0 r0 {1,[B,D,T,Q]} """, kinetics = None, ) entry( index = 180, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R_Ext-4CNS-R", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O", group = """ -1 *2 C u0 r0 {2,S} {3,S} -2 *3 C u[1,2] r0 {1,S} -3 *4 H u0 {1,S} -4 *1 C u1 r0 {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} -5 C ux {4,S} -6 R!H ux {4,[S,D,T,B]} -7 R!H ux {4,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] """, kinetics = None, ) entry( index = 181, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 C u1 {1,S} -3 *4 H u0 {1,S} -4 *1 C u1 {5,S} -5 C u0 {4,S} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 182, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C", group = """ -1 *2 C u0 r0 {2,S} {3,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 {5,S} -5 C u0 r0 {4,S} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 183, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_N-1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N", group = """ -1 *2 S u0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 {5,S} -5 [C,S] ux {4,S} +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 184, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_Sp-2C-1N", group = """ -1 *2 [C,N,S] u0 r0 {2,S} {3,S} -2 *3 C u[1,2] r0 {1,S} -3 *4 H u0 {1,S} -4 *1 [C,N,S] u1 r0 {5,D} -5 [C,S] ux {4,D} +1 *2 N u0 {2,S} {3,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 185, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_N-Sp-2C-1N", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 N u0 {2,D} {3,S} +2 *3 C u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 186, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N", group = """ -1 *2 C u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 [C,O] u0 {2,S} {3,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 187, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_1CO->C", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 R!H u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 C u0 {2,S} {3,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 188, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_N-1CO->C", group = """ -1 *2 C u0 r0 {2,S} {3,S} -2 *3 C u[1,2] r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 +1 *2 O u0 {2,S} {3,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 189, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C", group = """ -1 *2 C u0 r0 {2,S} {3,S} -2 *3 N u[1,2] r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 [O,N] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 190, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 R!H u0 {2,S} {3,S} +2 *3 [O,N] u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 191, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_1R!H->C", group = """ -1 *2 N u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 C u0 {2,S} {3,S} +2 *3 [O,N] u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 192, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C", group = """ -1 *2 N u0 {2,[S,D,B]} {3,S} -2 *3 C u1 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 [O,N] u0 {2,S} {3,S} +2 *3 [O,N] u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 193, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_1NO->O", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 C u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 +1 *2 O u0 r0 {2,S} {3,S} +2 *3 [O,N] u[1,2] r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 """, kinetics = None, ) entry( index = 194, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O", group = """ -1 *2 N u0 r0 {2,D} {3,S} -2 *3 C u1 r0 {1,D} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 +1 *2 N u0 {2,S} {3,S} +2 *3 [O,N] u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 195, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_2NO->O", group = """ -1 *2 N u0 {2,[S,D,B]} {3,S} -2 *3 [N,O] u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 -""", - kinetics = None, +1 *2 N u0 {2,S} {3,S} +2 *3 O u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 +""", + kinetics = None, ) entry( index = 196, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O", group = """ -1 *2 N u0 {2,[S,D,B]} {3,S} -2 *3 [N,O] u1 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 N u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 197, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_2N-u1", group = """ -1 *2 N u0 {2,[S,D,B]} {3,S} -2 *3 N u1 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 """, kinetics = None, ) entry( index = 198, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_N-2N-u1", group = """ -1 *2 N u0 {2,[S,D,B]} {3,S} -2 *3 O u1 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 C u1 +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u2 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 """, kinetics = None, ) entry( index = 199, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 [N,O] u2 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u1 r0 +1 *2 R!H u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 200, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_Ext-2NO-R", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 R!H u0 {2,D} {3,S} +2 *3 N u1 {1,D} {5,[S,D,T,B,Q]} +3 *4 H u0 {1,S} +4 *1 O u1 +5 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 201, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_1R!H->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 R!H u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 C u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 """, kinetics = None, ) entry( index = 202, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_N-1R!H->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 N u[1,2] {1,S} +1 *2 N u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} 3 *4 H u0 {1,S} -4 *1 N u1 +4 *1 O u1 """, kinetics = None, ) entry( index = 203, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 N u1 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 N u1 r0 +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 204, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 N u2 r0 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 N u1 r0 +1 *2 O u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 205, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_2R!H->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 O u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 O u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u2 r0 """, kinetics = None, ) entry( index = 206, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_N-2R!H->C", group = """ -1 *2 [C,N,S] u0 {2,D} {3,S} -2 *3 N u1 {1,D} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 O u0 r0 {2,S} {3,S} +2 *3 [O,N] u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u2 r0 """, kinetics = None, ) entry( index = 207, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 N u1 {1,D} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 [C,N] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 208, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 N u1 {1,D} -3 *4 H u0 {1,S} -4 *1 N u1 +1 *2 [C,N] u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 209, - label = "Root_N-4R->H_N-4CNOS-u1", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_1CN->C", group = """ -1 *2 R!H u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u2 +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 210, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u2 +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 211, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_2R!H->C", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 C u2 +1 *2 N u0 r0 {2,S} {3,S} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u2 r0 """, kinetics = None, ) entry( index = 212, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C", group = """ -1 *2 O u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u2 +1 *2 N u0 {2,S} {3,S} +2 *3 [O,N] u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 213, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1", group = """ -1 *2 O u0 r0 {2,[S,D,B]} {3,S} -2 *3 C u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u2 r0 +1 *2 N u0 {2,S} {3,S} +2 *3 [O,N] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 214, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_2NO->O", group = """ -1 *2 O u0 r0 {2,[S,D,B]} {3,S} -2 *3 N u[1,2] r0 {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 O u2 r0 +1 *2 N u0 r0 {2,S} {3,S} +2 *3 O u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u2 r0 """, kinetics = None, ) entry( index = 215, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_N-2NO->O", group = """ -1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} -2 *3 R!H u[1,2] {1,[S,D,B]} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u2 +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u2 r0 """, kinetics = None, ) entry( index = 216, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_N-2NO-u1", group = """ -1 *2 [C,N,S] u0 {2,S} {3,S} -2 *3 R!H u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u2 +1 *2 N u0 {2,S} {3,S} +2 *3 [O,N] u2 {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 217, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 *1 [C,O,N,S] u2 +1 *2 [C,N] u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 218, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_1CN->C", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 C u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 [C,O,N,S] u2 +1 *2 C u0 {2,D} {3,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 219, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C", group = """ -1 *2 C u0 {2,S} {3,S} -2 *3 [N,O] u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 [C,O,N,S] u2 +1 *2 N u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u2 """, kinetics = None, ) entry( index = 220, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_2R!H->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 R!H u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u2 +1 *2 N u0 r0 {2,D} {3,S} +2 *3 C u[1,2] r0 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u2 r0 """, kinetics = None, ) entry( index = 221, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_N-2R!H->C", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 C u[1,2] {1,S} +1 *2 N u0 r0 {2,D} {3,S} +2 *3 N u[1,2] r0 {1,D} 3 *4 H u0 r0 {1,S} -4 *1 O u2 +4 *1 O u2 r0 """, kinetics = None, ) entry( index = 222, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 [N,O] u[1,2] {1,S} -3 *4 H u0 {1,S} -4 *1 O u2 +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, kinetics = None, ) entry( index = 223, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 [N,O] u1 {1,S} -3 *4 H u0 {1,S} -4 *1 O u2 +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, kinetics = None, ) entry( index = 224, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Ext-2R!H-R", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 N u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u2 +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u1 {1,[S,D,B]} {5,[S,D,T,B,Q]} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +5 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 225, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H", group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 r0 {1,S} -4 *1 O u2 +1 *2 R!H u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, kinetics = None, ) entry( index = 226, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O", group = """ -1 *2 N u0 r0 {2,S} {3,S} -2 *3 [N,O] u2 r0 {1,S} -3 *4 H u0 {1,S} -4 *1 O u2 r0 +1 *2 O u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, kinetics = None, ) entry( index = 227, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_2R!H->C", group = """ -1 *2 [C,N,S] u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 O u2 +1 *2 O u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, kinetics = None, ) entry( index = 228, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_N-2R!H->C", group = """ -1 *2 C u0 r0 {2,D} {3,S} -2 *3 R!H u1 r0 {1,D} -3 *4 H u0 {1,S} -4 *1 O u2 r0 +1 *2 O u0 {2,S} {3,S} +2 *3 [O,N] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, kinetics = None, ) entry( index = 229, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 R!H u[1,2] {1,D} -3 *4 H u0 {1,S} -4 *1 O u2 +1 *2 [C,N] u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, kinetics = None, ) entry( index = 230, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 C u[1,2] {1,D} -3 *4 H u0 r0 {1,S} -4 *1 O u2 +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, kinetics = None, ) entry( index = 231, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_2R!H->C", group = """ -1 *2 N u0 {2,D} {3,S} -2 *3 N u[1,2] {1,D} -3 *4 H u0 r0 {1,S} -4 *1 O u2 +1 *2 C u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 H u1 r0 +""", + kinetics = None, +) + +entry( + index = 232, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 [O,N] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 233, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_2NO->O", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 234, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->O", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 235, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 236, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_2R!H->C", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 H u1 r0 +""", + kinetics = None, +) + +entry( + index = 237, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 [O,N] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 238, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->O", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 239, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->O", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 240, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H", + group = +""" +1 *2 R!H u0 {2,D} {3,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 241, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} +2 *3 R!H u1 r0 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 H u1 r0 +""", + kinetics = None, +) + +entry( + index = 242, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 243, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 C u1 {1,D} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 244, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 N u1 {1,D} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 245, + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_N-2R!H-u1", + group = +""" +1 *2 R!H u0 r0 {2,[S,D,B]} {3,S} +2 *3 R!H u2 r0 {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 H u1 r0 """, kinetics = None, ) @@ -3271,237 +3463,251 @@ tree( """ L1: Root - L2: Root_Ext-1R!H-R - L3: Root_Ext-1R!H-R_4R->O - L4: Root_Ext-1R!H-R_4R->O_Ext-4O-R - L5: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H - L6: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - L7: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R - L8: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R - L6: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R - L5: Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H - L4: Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - L5: Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R - L4: Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H - L3: Root_Ext-1R!H-R_N-4R->O - L4: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R - L5: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C - L6: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R - L7: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C - L7: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C - L8: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C - L9: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - L10: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R - L9: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - L9: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C - L9: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C - L8: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C - L5: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C - L6: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H - L6: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H - L7: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R - L4: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H - L5: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R - L6: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R - L6: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R - L7: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R - L6: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS - L6: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS - L4: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H - L5: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R - L6: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S - L7: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R - L6: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S - L7: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C - L8: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C - L8: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C - L9: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C - L10: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - L10: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing - L11: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R - L12: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - L13: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R - L12: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C - L13: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R - L11: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C - L12: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - L11: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C - L9: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C - L7: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C - L5: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C - L6: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 - L6: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 - L5: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C - L2: Root_Ext-2R!H-R - L3: Root_Ext-2R!H-R_2R!H->C - L4: Root_Ext-2R!H-R_2R!H->C_4R->C - L4: Root_Ext-2R!H-R_2R!H->C_N-4R->C - L3: Root_Ext-2R!H-R_N-2R!H->C - L4: Root_Ext-2R!H-R_N-2R!H->C_4R->H - L4: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H - L5: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O - L5: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O - L6: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C - L6: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C - L2: Root_4R->H - L3: Root_4R->H_Sp-2R!H-1R!H - L4: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1 - L5: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O - L6: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C - L6: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C - L5: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O - L6: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C - L7: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C - L7: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C - L8: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N - L8: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N - L6: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C - L7: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C - L7: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C - L8: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N - L8: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N - L4: Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 - L3: Root_4R->H_N-Sp-2R!H-1R!H - L4: Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C - L4: Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C - L5: Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C - L5: Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C - L2: Root_N-4R->H - L3: Root_N-4R->H_4CNOS-u1 - L4: Root_N-4R->H_4CNOS-u1_1R!H->O - L5: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C - L6: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R - L7: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C - L7: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - L9: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C - L9: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C - L10: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C - L10: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C - L9: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C - L9: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0 - L10: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C - L10: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C - L9: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 - L6: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C - L6: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C - L5: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C - L6: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O - L7: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N - L6: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O - L7: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C - L7: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R - L9: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N - L9: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N - L10: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C - L10: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N - L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N - L4: Root_N-4R->H_4CNOS-u1_N-1R!H->O - L5: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O - L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N - L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 - L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0 - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C - L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1 - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C - L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C - L5: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O - L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O - L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C - L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O - L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS - L11: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R - L12: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R_Ext-4CNS-R - L11: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C - L12: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R - L11: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_N-1CNS->C - L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS - L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1 - L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N - L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1 - L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 - L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N - L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C - L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C - L3: Root_N-4R->H_N-4CNOS-u1 - L4: Root_N-4R->H_N-4CNOS-u1_1R!H->O - L5: Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C - L5: Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C - L6: Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C - L6: Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C - L4: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O - L5: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS - L6: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C - L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C - L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C - L6: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C - L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C - L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C - L8: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1 - L9: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N - L9: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N - L8: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1 - L5: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS - L6: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C - L6: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C - L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C - L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + L2: Root_Ext-4R-R + L3: Root_Ext-4R-R_5R!H-u0 + L4: Root_Ext-4R-R_5R!H-u0_4R->N + L5: Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N + L6: Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H + L7: Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O + L8: Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_4N-u1 + L8: Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_N-4N-u1 + L7: Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_N-1R!H->O + L6: Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_N-Sp-2N-1R!H + L5: Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N + L6: Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O + L7: Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_5R!H->N + L7: Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N + L8: Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_5CO->C + L8: Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_N-5CO->C + L6: Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_N-1R!H->O + L4: Root_Ext-4R-R_5R!H-u0_N-4R->N + L5: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O + L6: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS + L7: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_5R!H->C + L7: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_N-5R!H->C + L6: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS + L7: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R_Ext-4COS-R + L7: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Ext-5R!H-R + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_5R!H->C + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_N-5R!H->C + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_N-Sp-5R!H-4C + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_5R!H->C + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_N-5R!H->C + L7: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_2NO->O + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_N-2NO->O + L5: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O + L6: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_5R!H->N + L6: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N + L7: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_4COS->C + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_1CNS->C + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_N-1CNS->C + L7: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_2R!H->O + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_2N-u1 + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_N-2N-u1 + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_1CNS->C + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_N-1CNS->C + L8: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_1CNS-inRing + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-2C-R + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_4CS->C + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_N-4CS->C + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_4CS->C + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_N-4CS->C + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_N-Sp-7R!H-1CNS + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C_Ext-4CS-R_Ext-7R!H-R + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Ext-1CNS-R + L9: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R + L15: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R_Ext-1CNS-R + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-1CNS-R + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C + L15: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_Sp-5C-4C + L15: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_N-Sp-5C-4C + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_N-4CS->C + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Sp-5C-4CS + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_N-Sp-5C-4CS + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C_Ext-1CNS-R + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R_Ext-4CS-R + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Sp-5CO-4CCOS + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_N-Sp-5CO-4CCOS + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS + L13: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R + L14: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R_Ext-4CS-R + L12: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_N-Sp-5C-4CS + L11: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_N-2R!H->C + L10: Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_N-5CO->C + L3: Root_Ext-4R-R_N-5R!H-u0 + L4: Root_Ext-4R-R_N-5R!H-u0_1R!H->C + L5: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Ext-2R!H-R + L5: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C + L6: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R + L7: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C + L8: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R + L9: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R + L10: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R_Ext-8R!H-R + L8: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-1C-R + L7: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_N-Sp-6R!H-1C + L5: Root_Ext-4R-R_N-5R!H-u0_1R!H->C_N-Sp-2R!H-1C + L4: Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C + L5: Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_1NOS->O + L5: Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O + L6: Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_Sp-2R!H-1N + L6: Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_N-Sp-2R!H-1N + L2: Root_4R->N + L3: Root_4R->N_4N-u1 + L4: Root_4R->N_4N-u1_2R!H-u1 + L5: Root_4R->N_4N-u1_2R!H-u1_Ext-2R!H-R + L5: Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H + L6: Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N + L7: Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_2R!H->O + L7: Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_N-2R!H->O + L6: Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N + L7: Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_2R!H->O + L7: Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_N-2R!H->O + L5: Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H + L6: Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C + L6: Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C + L4: Root_4R->N_4N-u1_N-2R!H-u1 + L3: Root_4R->N_N-4N-u1 + L4: Root_4R->N_N-4N-u1_1R!H->N + L4: Root_4R->N_N-4N-u1_N-1R!H->N + L2: Root_N-4R->N + L3: Root_N-4R->N_4CHOS->C + L4: Root_N-4R->N_4CHOS->C_2R!H->C + L5: Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R + L6: Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H + L7: Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R + L7: Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_4C-u1 + L7: Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4C-u1 + L6: Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_N-Sp-5R!H-1R!H + L5: Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N + L6: Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_Sp-2C-1N + L6: Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_N-Sp-2C-1N + L5: Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N + L6: Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C + L7: Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_4C-u1 + L7: Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 + L6: Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C + L7: Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_4C-u1 + L7: Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1 + L4: Root_N-4R->N_4CHOS->C_N-2R!H->C + L5: Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C + L6: Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_Sp-2NO-1C + L6: Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C + L7: Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C_Ext-2NO-R + L5: Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C + L6: Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1 + L7: Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_1NO->O + L7: Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O + L8: Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_2NO->O + L8: Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_N-2NO->O + L6: Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_N-2NO-u1 + L3: Root_N-4R->N_N-4CHOS->C + L4: Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R + L5: Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H + L6: Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O + L7: Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O_Ext-1R!H-R + L6: Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O + L7: Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O_Ext-1R!H-R + L5: Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_N-Sp-5R!H-1R!H + L4: Root_N-4R->N_N-4CHOS->C_4HO->O + L5: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1 + L6: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C + L7: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_Sp-2C-1N + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_N-Sp-2C-1N + L7: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_1CO->C + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_N-1CO->C + L6: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C + L7: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_1R!H->C + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C + L9: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_1NO->O + L9: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O + L10: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_2NO->O + L10: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O + L11: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_2N-u1 + L11: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_N-2N-u1 + L7: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_Ext-2NO-R + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_1R!H->C + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_N-1R!H->C + L5: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1 + L6: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O + L7: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_2R!H->C + L7: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_N-2R!H->C + L6: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O + L7: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_1CN->C + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C + L9: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_2R!H->C + L9: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C + L10: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1 + L11: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_2NO->O + L11: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_N-2NO->O + L10: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_N-2NO-u1 + L7: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_1CN->C + L8: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C + L9: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_2R!H->C + L9: Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_N-2R!H->C + L4: Root_N-4R->N_N-4CHOS->C_N-4HO->O + L5: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1 + L6: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Ext-2R!H-R + L6: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H + L7: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O + L8: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_2R!H->C + L8: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_N-2R!H->C + L7: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O + L8: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C + L9: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_2R!H->C + L9: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C + L10: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_2NO->O + L10: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->O + L8: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C + L9: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_2R!H->C + L9: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C + L10: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->O + L10: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->O + L6: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H + L7: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C + L7: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C + L8: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C + L8: Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C + L5: Root_N-4R->N_N-4CHOS->C_N-4HO->O_N-2R!H-u1 """ ) diff --git a/input/kinetics/families/Disproportionation/rules.py b/input/kinetics/families/Disproportionation/rules.py index 0cf1510984..2262b5ee09 100644 --- a/input/kinetics/families/Disproportionation/rules.py +++ b/input/kinetics/families/Disproportionation/rules.py @@ -9,3479 +9,3689 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(211.065,'m^3/(mol*s)'), n=1.40533, w0=(576945,'J/mol'), E0=(16272,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01126358049348453, var=2.2286817499296356, Tref=1000.0, N=137, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 137 training reactions at node Root - Total Standard Deviation in ln(k): 3.021123350230915"""), + kinetics = ArrheniusBM(A=(76.5449,'m^3/(mol*s)'), n=1.53201, w0=(577800,'J/mol'), E0=(32321.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.007507445849901107, var=4.818763115271147, Tref=1000.0, N=145, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 145 training reactions at node Root + Total Standard Deviation in ln(k): 4.419593478571859"""), rank = 11, - shortDesc = """BM rule fitted to 137 training reactions at node Root -Total Standard Deviation in ln(k): 3.021123350230915""", + shortDesc = """BM rule fitted to 145 training reactions at node Root +Total Standard Deviation in ln(k): 4.419593478571859""", longDesc = """ -BM rule fitted to 137 training reactions at node Root -Total Standard Deviation in ln(k): 3.021123350230915 +BM rule fitted to 145 training reactions at node Root +Total Standard Deviation in ln(k): 4.419593478571859 """, ) entry( index = 2, - label = "Root_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(9445.08,'m^3/(mol*s)'), n=0.508694, w0=(543500,'J/mol'), E0=(-990.596,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8021051701158732, var=30.01095873466917, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""BM rule fitted to 45 training reactions at node Root_Ext-1R!H-R - Total Standard Deviation in ln(k): 15.510294010456205"""), + label = "Root_Ext-4R-R", + kinetics = ArrheniusBM(A=(0.383732,'m^3/(mol*s)'), n=2.17026, w0=(573891,'J/mol'), E0=(15657.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1705365449979058, var=12.92946671863943, Tref=1000.0, N=78, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""BM rule fitted to 78 training reactions at node Root_Ext-4R-R + Total Standard Deviation in ln(k): 7.637023499534539"""), rank = 11, - shortDesc = """BM rule fitted to 45 training reactions at node Root_Ext-1R!H-R -Total Standard Deviation in ln(k): 15.510294010456205""", + shortDesc = """BM rule fitted to 78 training reactions at node Root_Ext-4R-R +Total Standard Deviation in ln(k): 7.637023499534539""", longDesc = """ -BM rule fitted to 45 training reactions at node Root_Ext-1R!H-R -Total Standard Deviation in ln(k): 15.510294010456205 +BM rule fitted to 78 training reactions at node Root_Ext-4R-R +Total Standard Deviation in ln(k): 7.637023499534539 """, ) entry( index = 3, - label = "Root_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(219.804,'m^3/(mol*s)'), n=1.42205, w0=(552000,'J/mol'), E0=(50333.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07130535463745602, var=3.640669304482096, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-2R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R - Total Standard Deviation in ln(k): 4.004301565335125"""), + label = "Root_4R->N", + kinetics = ArrheniusBM(A=(171.819,'m^3/(mol*s)'), n=1.30693, w0=(576750,'J/mol'), E0=(57954.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.006344254869555567, var=1.8450924456048479, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_4R->N',), comment="""BM rule fitted to 10 training reactions at node Root_4R->N + Total Standard Deviation in ln(k): 2.7390557924023935"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R -Total Standard Deviation in ln(k): 4.004301565335125""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_4R->N +Total Standard Deviation in ln(k): 2.7390557924023935""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R -Total Standard Deviation in ln(k): 4.004301565335125 +BM rule fitted to 10 training reactions at node Root_4R->N +Total Standard Deviation in ln(k): 2.7390557924023935 """, ) entry( index = 4, - label = "Root_4R->H", - kinetics = ArrheniusBM(A=(17085.5,'m^3/(mol*s)'), n=1.00205, w0=(591750,'J/mol'), E0=(67061.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.007188943348771603, var=0.2709148414024463, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_4R->H',), comment="""BM rule fitted to 12 training reactions at node Root_4R->H - Total Standard Deviation in ln(k): 1.0615168637031318"""), + label = "Root_N-4R->N", + kinetics = ArrheniusBM(A=(335.389,'m^3/(mol*s)'), n=1.38122, w0=(583333,'J/mol'), E0=(58985.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008183131155107437, var=2.452421455099006, Tref=1000.0, N=57, data_mean=0.0, correlation='Root_N-4R->N',), comment="""BM rule fitted to 57 training reactions at node Root_N-4R->N + Total Standard Deviation in ln(k): 3.160017658556819"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_4R->H -Total Standard Deviation in ln(k): 1.0615168637031318""", + shortDesc = """BM rule fitted to 57 training reactions at node Root_N-4R->N +Total Standard Deviation in ln(k): 3.160017658556819""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_4R->H -Total Standard Deviation in ln(k): 1.0615168637031318 +BM rule fitted to 57 training reactions at node Root_N-4R->N +Total Standard Deviation in ln(k): 3.160017658556819 """, ) entry( index = 5, - label = "Root_N-4R->H", - kinetics = ArrheniusBM(A=(93.1776,'m^3/(mol*s)'), n=1.4801, w0=(596905,'J/mol'), E0=(23.239,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.006180387938361382, var=2.098032515364293, Tref=1000.0, N=74, data_mean=0.0, correlation='Root_N-4R->H',), comment="""BM rule fitted to 74 training reactions at node Root_N-4R->H - Total Standard Deviation in ln(k): 2.919304514507989"""), + label = "Root_Ext-4R-R_5R!H-u0", + kinetics = ArrheniusBM(A=(3.31468,'m^3/(mol*s)'), n=1.96393, w0=(573127,'J/mol'), E0=(26126.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09153362417006619, var=10.751002198416929, Tref=1000.0, N=63, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0',), comment="""BM rule fitted to 63 training reactions at node Root_Ext-4R-R_5R!H-u0 + Total Standard Deviation in ln(k): 6.803253878279548"""), rank = 11, - shortDesc = """BM rule fitted to 74 training reactions at node Root_N-4R->H -Total Standard Deviation in ln(k): 2.919304514507989""", + shortDesc = """BM rule fitted to 63 training reactions at node Root_Ext-4R-R_5R!H-u0 +Total Standard Deviation in ln(k): 6.803253878279548""", longDesc = """ -BM rule fitted to 74 training reactions at node Root_N-4R->H -Total Standard Deviation in ln(k): 2.919304514507989 +BM rule fitted to 63 training reactions at node Root_Ext-4R-R_5R!H-u0 +Total Standard Deviation in ln(k): 6.803253878279548 """, ) entry( index = 6, - label = "Root_Ext-1R!H-R_4R->O", - kinetics = ArrheniusBM(A=(2.75017e+18,'m^3/(mol*s)'), n=-3.9301, w0=(563000,'J/mol'), E0=(80386.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09276657605815747, var=3.011300276946607, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O',), comment="""BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_4R->O - Total Standard Deviation in ln(k): 3.711918376666456"""), + label = "Root_Ext-4R-R_N-5R!H-u0", + kinetics = ArrheniusBM(A=(4.83445e+17,'m^3/(mol*s)'), n=-3.62279, w0=(577100,'J/mol'), E0=(121114,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.948304298942851, var=71.42398373401224, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0',), comment="""BM rule fitted to 15 training reactions at node Root_Ext-4R-R_N-5R!H-u0 + Total Standard Deviation in ln(k): 24.3503594314862"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_4R->O -Total Standard Deviation in ln(k): 3.711918376666456""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_Ext-4R-R_N-5R!H-u0 +Total Standard Deviation in ln(k): 24.3503594314862""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_4R->O -Total Standard Deviation in ln(k): 3.711918376666456 +BM rule fitted to 15 training reactions at node Root_Ext-4R-R_N-5R!H-u0 +Total Standard Deviation in ln(k): 24.3503594314862 """, ) entry( index = 7, - label = "Root_Ext-1R!H-R_N-4R->O", - kinetics = ArrheniusBM(A=(13564.2,'m^3/(mol*s)'), n=0.470009, w0=(536409,'J/mol'), E0=(-16264.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""BM rule fitted to 33 training reactions at node Root_Ext-1R!H-R_N-4R->O - Total Standard Deviation in ln(k): 17.10997764410757"""), + label = "Root_4R->N_4N-u1", + kinetics = ArrheniusBM(A=(135.925,'m^3/(mol*s)'), n=1.34946, w0=(569125,'J/mol'), E0=(45274.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08840786488763987, var=0.34412425210452896, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_4R->N_4N-u1',), comment="""BM rule fitted to 8 training reactions at node Root_4R->N_4N-u1 + Total Standard Deviation in ln(k): 1.398150102686657"""), rank = 11, - shortDesc = """BM rule fitted to 33 training reactions at node Root_Ext-1R!H-R_N-4R->O -Total Standard Deviation in ln(k): 17.10997764410757""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_4R->N_4N-u1 +Total Standard Deviation in ln(k): 1.398150102686657""", longDesc = """ -BM rule fitted to 33 training reactions at node Root_Ext-1R!H-R_N-4R->O -Total Standard Deviation in ln(k): 17.10997764410757 +BM rule fitted to 8 training reactions at node Root_4R->N_4N-u1 +Total Standard Deviation in ln(k): 1.398150102686657 """, ) entry( index = 8, - label = "Root_Ext-2R!H-R_2R!H->C", - kinetics = ArrheniusBM(A=(4.08618e+20,'m^3/(mol*s)'), n=-4.37582, w0=(551000,'J/mol'), E0=(103613,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2202160600853793, var=10.39330756070133, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_2R!H->C - Total Standard Deviation in ln(k): 9.528865376815661"""), + label = "Root_4R->N_N-4N-u1", + kinetics = ArrheniusBM(A=(0.621183,'m^3/(mol*s)'), n=1.79525, w0=(607250,'J/mol'), E0=(75109.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19236995601706847, var=4.313472827692801, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->N_N-4N-u1',), comment="""BM rule fitted to 2 training reactions at node Root_4R->N_N-4N-u1 + Total Standard Deviation in ln(k): 4.646956197592991"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_2R!H->C -Total Standard Deviation in ln(k): 9.528865376815661""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->N_N-4N-u1 +Total Standard Deviation in ln(k): 4.646956197592991""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_2R!H->C -Total Standard Deviation in ln(k): 9.528865376815661 +BM rule fitted to 2 training reactions at node Root_4R->N_N-4N-u1 +Total Standard Deviation in ln(k): 4.646956197592991 """, ) entry( index = 9, - label = "Root_Ext-2R!H-R_N-2R!H->C", - kinetics = ArrheniusBM(A=(1273.64,'m^3/(mol*s)'), n=1.17018, w0=(552500,'J/mol'), E0=(39987.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05673151786327586, var=3.6789860426599743, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_N-2R!H->C - Total Standard Deviation in ln(k): 3.9877603244998157"""), + label = "Root_N-4R->N_4CHOS->C", + kinetics = ArrheniusBM(A=(16.4541,'m^3/(mol*s)'), n=1.55694, w0=(563559,'J/mol'), E0=(73074.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.13338684927622338, var=1.169681120078925, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C',), comment="""BM rule fitted to 17 training reactions at node Root_N-4R->N_4CHOS->C + Total Standard Deviation in ln(k): 2.5032998492672687"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_N-2R!H->C -Total Standard Deviation in ln(k): 3.9877603244998157""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-4R->N_4CHOS->C +Total Standard Deviation in ln(k): 2.5032998492672687""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_N-2R!H->C -Total Standard Deviation in ln(k): 3.9877603244998157 +BM rule fitted to 17 training reactions at node Root_N-4R->N_4CHOS->C +Total Standard Deviation in ln(k): 2.5032998492672687 """, ) entry( index = 10, - label = "Root_4R->H_Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(134417,'m^3/(mol*s)'), n=0.760068, w0=(591944,'J/mol'), E0=(73328,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.017301751919963533, var=0.2727982590527378, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H',), comment="""BM rule fitted to 9 training reactions at node Root_4R->H_Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 1.090546729162876"""), + label = "Root_N-4R->N_N-4CHOS->C", + kinetics = ArrheniusBM(A=(1170.97,'m^3/(mol*s)'), n=1.28855, w0=(591738,'J/mol'), E0=(49911.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.041404382627020814, var=0.6595390013177806, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C',), comment="""BM rule fitted to 40 training reactions at node Root_N-4R->N_N-4CHOS->C + Total Standard Deviation in ln(k): 1.7321166951458924"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_4R->H_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.090546729162876""", + shortDesc = """BM rule fitted to 40 training reactions at node Root_N-4R->N_N-4CHOS->C +Total Standard Deviation in ln(k): 1.7321166951458924""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_4R->H_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.090546729162876 +BM rule fitted to 40 training reactions at node Root_N-4R->N_N-4CHOS->C +Total Standard Deviation in ln(k): 1.7321166951458924 """, ) entry( index = 11, - label = "Root_4R->H_N-Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(16039.5,'m^3/(mol*s)'), n=0.960818, w0=(591167,'J/mol'), E0=(59116.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02977097333687675, var=0.0, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 0.07480144054491646"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N", + kinetics = ArrheniusBM(A=(0.00984266,'m^3/(mol*s)'), n=2.60013, w0=(599375,'J/mol'), E0=(19766.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.7799244398017502, var=30.66064328854914, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N + Total Standard Deviation in ln(k): 15.572801791472143"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 0.07480144054491646""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N +Total Standard Deviation in ln(k): 15.572801791472143""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 0.07480144054491646 +BM rule fitted to 8 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N +Total Standard Deviation in ln(k): 15.572801791472143 """, ) entry( index = 12, - label = "Root_N-4R->H_4CNOS-u1", - kinetics = ArrheniusBM(A=(33.2765,'m^3/(mol*s)'), n=1.57455, w0=(595677,'J/mol'), E0=(2495.51,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005896437090739888, var=1.8220385479226, Tref=1000.0, N=62, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1',), comment="""BM rule fitted to 62 training reactions at node Root_N-4R->H_4CNOS-u1 - Total Standard Deviation in ln(k): 2.720864875743989"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N", + kinetics = ArrheniusBM(A=(5.1275,'m^3/(mol*s)'), n=1.96326, w0=(569309,'J/mol'), E0=(-2883.86,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5405802962821876, var=9.490235624631232, Tref=1000.0, N=55, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N',), comment="""BM rule fitted to 55 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N + Total Standard Deviation in ln(k): 7.534074143723972"""), rank = 11, - shortDesc = """BM rule fitted to 62 training reactions at node Root_N-4R->H_4CNOS-u1 -Total Standard Deviation in ln(k): 2.720864875743989""", + shortDesc = """BM rule fitted to 55 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N +Total Standard Deviation in ln(k): 7.534074143723972""", longDesc = """ -BM rule fitted to 62 training reactions at node Root_N-4R->H_4CNOS-u1 -Total Standard Deviation in ln(k): 2.720864875743989 +BM rule fitted to 55 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N +Total Standard Deviation in ln(k): 7.534074143723972 """, ) entry( index = 13, - label = "Root_N-4R->H_N-4CNOS-u1", - kinetics = ArrheniusBM(A=(9958.36,'m^3/(mol*s)'), n=1.02956, w0=(603250,'J/mol'), E0=(54279,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03669059532945314, var=0.23702390055722886, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1',), comment="""BM rule fitted to 12 training reactions at node Root_N-4R->H_N-4CNOS-u1 - Total Standard Deviation in ln(k): 1.068194711584249"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C", + kinetics = ArrheniusBM(A=(1.98552,'m^3/(mol*s)'), n=1.32666, w0=(562042,'J/mol'), E0=(32717.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04489547333649911, var=3.6945779798667755, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C + Total Standard Deviation in ln(k): 3.966161128912621"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-4R->H_N-4CNOS-u1 -Total Standard Deviation in ln(k): 1.068194711584249""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C +Total Standard Deviation in ln(k): 3.966161128912621""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-4R->H_N-4CNOS-u1 -Total Standard Deviation in ln(k): 1.068194711584249 +BM rule fitted to 12 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C +Total Standard Deviation in ln(k): 3.966161128912621 """, ) entry( index = 14, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R", - kinetics = ArrheniusBM(A=(0.631851,'m^3/(mol*s)'), n=1.38334, w0=(563000,'J/mol'), E0=(4656.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.29630937279034325, var=1.3223468183437184, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R',), comment="""BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R - Total Standard Deviation in ln(k): 3.0498077298705226"""), + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C", + kinetics = ArrheniusBM(A=(2.84171e+18,'m^3/(mol*s)'), n=-3.84298, w0=(637333,'J/mol'), E0=(124253,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.99223046706053, var=82.87684945324548, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C + Total Standard Deviation in ln(k): 23.256055393337405"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R -Total Standard Deviation in ln(k): 3.0498077298705226""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C +Total Standard Deviation in ln(k): 23.256055393337405""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R -Total Standard Deviation in ln(k): 3.0498077298705226 +BM rule fitted to 3 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C +Total Standard Deviation in ln(k): 23.256055393337405 """, ) entry( index = 15, - label = "Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H", - kinetics = ArrheniusBM(A=(1.70765e+07,'m^3/(mol*s)'), n=4.66546e-07, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9494596051172368, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Total Standard Deviation in ln(k): 1.9534182263699047"""), + label = "Root_4R->N_4N-u1_2R!H-u1", + kinetics = ArrheniusBM(A=(123.801,'m^3/(mol*s)'), n=1.35359, w0=(577357,'J/mol'), E0=(43866,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0838401646293852, var=0.3778890718608688, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1',), comment="""BM rule fitted to 7 training reactions at node Root_4R->N_4N-u1_2R!H-u1 + Total Standard Deviation in ln(k): 1.4430181131200719"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -Total Standard Deviation in ln(k): 1.9534182263699047""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_4R->N_4N-u1_2R!H-u1 +Total Standard Deviation in ln(k): 1.4430181131200719""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -Total Standard Deviation in ln(k): 1.9534182263699047 +BM rule fitted to 7 training reactions at node Root_4R->N_4N-u1_2R!H-u1 +Total Standard Deviation in ln(k): 1.4430181131200719 """, ) entry( index = 16, - label = "Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H", - kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H + label = "Root_4R->N_4N-u1_N-2R!H-u1", + kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(511500,'J/mol'), E0=(51150,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->N_4N-u1_N-2R!H-u1',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_N-2R!H-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_N-2R!H-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H +BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_N-2R!H-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 17, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(3.79584e+06,'m^3/(mol*s)'), n=-0.196833, w0=(535591,'J/mol'), E0=(53559.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0037403777898211976, var=0.7799706060483732, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R',), comment="""BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R - Total Standard Deviation in ln(k): 1.779898653326379"""), + label = "Root_4R->N_N-4N-u1_1R!H->N", + kinetics = ArrheniusBM(A=(2.14335e-08,'m^3/(mol*s)'), n=3.82365, w0=(589000,'J/mol'), E0=(44051.7,'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_4R->N_N-4N-u1_1R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_N-4N-u1_1R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 1.779898653326379""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_N-4N-u1_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 1.779898653326379 +BM rule fitted to 1 training reactions at node Root_4R->N_N-4N-u1_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 18, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H", - kinetics = ArrheniusBM(A=(0.433929,'m^3/(mol*s)'), n=1.96758, w0=(539000,'J/mol'), E0=(70245.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1692521391030103, var=6.079427974794933, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H - Total Standard Deviation in ln(k): 5.368230882682922"""), + label = "Root_4R->N_N-4N-u1_N-1R!H->N", + kinetics = ArrheniusBM(A=(5.61333e-06,'m^3/(mol*s)'), n=3.391, w0=(625500,'J/mol'), E0=(62581.5,'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_4R->N_N-4N-u1_N-1R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_N-4N-u1_N-1R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H -Total Standard Deviation in ln(k): 5.368230882682922""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_N-4N-u1_N-1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H -Total Standard Deviation in ln(k): 5.368230882682922 +BM rule fitted to 1 training reactions at node Root_4R->N_N-4N-u1_N-1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H", - kinetics = ArrheniusBM(A=(5958.46,'m^3/(mol*s)'), n=0.568208, w0=(536000,'J/mol'), E0=(-32910.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.2867690498643043, var=55.8098478782717, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H',), comment="""BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H - Total Standard Deviation in ln(k): 23.23478535087143"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C", + kinetics = ArrheniusBM(A=(16.9187,'m^3/(mol*s)'), n=1.55192, w0=(563300,'J/mol'), E0=(70522.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3109568304842985, var=1.8153607309626356, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C',), comment="""BM rule fitted to 10 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C + Total Standard Deviation in ln(k): 3.482384854278073"""), rank = 11, - shortDesc = """BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -Total Standard Deviation in ln(k): 23.23478535087143""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C +Total Standard Deviation in ln(k): 3.482384854278073""", longDesc = """ -BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -Total Standard Deviation in ln(k): 23.23478535087143 +BM rule fitted to 10 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C +Total Standard Deviation in ln(k): 3.482384854278073 """, ) entry( index = 20, - label = "Root_Ext-2R!H-R_2R!H->C_4R->C", - kinetics = ArrheniusBM(A=(50000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(26972.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_2R!H->C_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_4R->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(11.8568,'m^3/(mol*s)'), n=1.60239, w0=(563929,'J/mol'), E0=(73393.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09141396531548798, var=1.7014536546396284, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C + Total Standard Deviation in ln(k): 2.844655380597524"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_4R->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C +Total Standard Deviation in ln(k): 2.844655380597524""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_4R->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C +Total Standard Deviation in ln(k): 2.844655380597524 """, ) entry( index = 21, - label = "Root_Ext-2R!H-R_2R!H->C_N-4R->C", - kinetics = ArrheniusBM(A=(7.23e+06,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(97648.2,'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_Ext-2R!H-R_2R!H->C_N-4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(45036.3,'m^3/(mol*s)'), n=0.583981, w0=(557600,'J/mol'), E0=(55760,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.055335839512987456, var=5.295135802475801, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 4.752163151876969"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_N-4R->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 4.752163151876969""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_N-4R->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 4.752163151876969 """, ) entry( index = 22, - label = "Root_Ext-2R!H-R_N-2R!H->C_4R->H", - kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(557500,'J/mol'), E0=(46201.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_4R->H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_4R->H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O", + kinetics = ArrheniusBM(A=(761.319,'m^3/(mol*s)'), n=1.30669, w0=(601045,'J/mol'), E0=(41720.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04321676200614542, var=0.6031619039450257, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O',), comment="""BM rule fitted to 22 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O + Total Standard Deviation in ln(k): 1.665532231109375"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_4R->H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O +Total Standard Deviation in ln(k): 1.665532231109375""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_4R->H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 22 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O +Total Standard Deviation in ln(k): 1.665532231109375 """, ) entry( index = 23, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H", - kinetics = ArrheniusBM(A=(3.55396e+06,'m^3/(mol*s)'), n=0.0868444, w0=(550833,'J/mol'), E0=(77421.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.000652761627062249, var=0.3548234455961088, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H - Total Standard Deviation in ln(k): 1.1958018205112724"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O", + kinetics = ArrheniusBM(A=(4115.16,'m^3/(mol*s)'), n=1.19882, w0=(589115,'J/mol'), E0=(57400.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.026231426391866507, var=0.42917486967047497, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O',), comment="""BM rule fitted to 13 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O + Total Standard Deviation in ln(k): 1.3792389125499238"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H -Total Standard Deviation in ln(k): 1.1958018205112724""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O +Total Standard Deviation in ln(k): 1.3792389125499238""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H -Total Standard Deviation in ln(k): 1.1958018205112724 +BM rule fitted to 13 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O +Total Standard Deviation in ln(k): 1.3792389125499238 """, ) entry( index = 24, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1", - kinetics = ArrheniusBM(A=(240554,'m^3/(mol*s)'), n=0.681806, w0=(599125,'J/mol'), E0=(74070.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11637774989113545, var=0.5068220816987241, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1',), comment="""BM rule fitted to 8 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1 - Total Standard Deviation in ln(k): 1.7196061325740737"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N", + kinetics = ArrheniusBM(A=(1.11747e+10,'m^3/(mol*s)'), n=-0.951689, w0=(602625,'J/mol'), E0=(100366,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.631984364060142, var=40.55134635840639, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N + Total Standard Deviation in ln(k): 21.89172960593503"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1 -Total Standard Deviation in ln(k): 1.7196061325740737""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N +Total Standard Deviation in ln(k): 21.89172960593503""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1 -Total Standard Deviation in ln(k): 1.7196061325740737 +BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N +Total Standard Deviation in ln(k): 21.89172960593503 """, ) entry( index = 25, - label = "Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1", - kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N", + kinetics = ArrheniusBM(A=(0.163682,'m^3/(mol*s)'), n=2.28537, w0=(596125,'J/mol'), E0=(-2114.43,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.433755068894434, var=21.481570203729575, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N + Total Standard Deviation in ln(k): 20.43167732251813"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N +Total Standard Deviation in ln(k): 20.43167732251813""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N +Total Standard Deviation in ln(k): 20.43167732251813 """, ) entry( index = 26, - label = "Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C", - kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(557500,'J/mol'), E0=(55750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O", + kinetics = ArrheniusBM(A=(2.27485e-05,'m^3/(mol*s)'), n=3.61134, w0=(658333,'J/mol'), E0=(-31530.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5617229483947741, var=0.7916768113238771, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O',), comment="""BM rule fitted to 12 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O + Total Standard Deviation in ln(k): 3.195101728508319"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O +Total Standard Deviation in ln(k): 3.195101728508319""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O +Total Standard Deviation in ln(k): 3.195101728508319 """, ) entry( index = 27, - label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C", - kinetics = ArrheniusBM(A=(16039.5,'m^3/(mol*s)'), n=0.960818, w0=(608000,'J/mol'), E0=(60800,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4478648794535599, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C - Total Standard Deviation in ln(k): 1.1252886418431154"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O", + kinetics = ArrheniusBM(A=(227.706,'m^3/(mol*s)'), n=1.46248, w0=(544465,'J/mol'), E0=(54445.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07613779923032318, var=11.3577860438265, Tref=1000.0, N=43, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O',), comment="""BM rule fitted to 43 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O + Total Standard Deviation in ln(k): 6.947521752261853"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C -Total Standard Deviation in ln(k): 1.1252886418431154""", + shortDesc = """BM rule fitted to 43 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O +Total Standard Deviation in ln(k): 6.947521752261853""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C -Total Standard Deviation in ln(k): 1.1252886418431154 +BM rule fitted to 43 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O +Total Standard Deviation in ln(k): 6.947521752261853 """, ) entry( index = 28, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O", - kinetics = ArrheniusBM(A=(4.86137,'m^3/(mol*s)'), n=1.88298, w0=(647000,'J/mol'), E0=(-2980.15,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2591287082868978, var=3.746723415601589, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O',), comment="""BM rule fitted to 22 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O - Total Standard Deviation in ln(k): 4.531533543179482"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(7.23e+06,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(97648.2,'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_Ext-4R-R_N-5R!H-u0_1R!H->C_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 22 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O -Total Standard Deviation in ln(k): 4.531533543179482""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 22 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O -Total Standard Deviation in ln(k): 4.531533543179482 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 29, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O", - kinetics = ArrheniusBM(A=(63.3186,'m^3/(mol*s)'), n=1.4714, w0=(567450,'J/mol'), E0=(-1407.03,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004295895700507421, var=1.692299905031995, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O',), comment="""BM rule fitted to 40 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O - Total Standard Deviation in ln(k): 2.6187220517465106"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C", + kinetics = ArrheniusBM(A=(0.0337834,'m^3/(mol*s)'), n=1.77326, w0=(563000,'J/mol'), E0=(4756.14,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3542500257343754, var=1.4344800176511403, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C',), comment="""BM rule fitted to 10 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C + Total Standard Deviation in ln(k): 3.2911422312511722"""), rank = 11, - shortDesc = """BM rule fitted to 40 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O -Total Standard Deviation in ln(k): 2.6187220517465106""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C +Total Standard Deviation in ln(k): 3.2911422312511722""", longDesc = """ -BM rule fitted to 40 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O -Total Standard Deviation in ln(k): 2.6187220517465106 +BM rule fitted to 10 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C +Total Standard Deviation in ln(k): 3.2911422312511722 """, ) entry( index = 30, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O", - kinetics = ArrheniusBM(A=(6.06985e+07,'m^3/(mol*s)'), n=-0.0727699, w0=(665667,'J/mol'), E0=(73198.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0730570062729807, var=4.7084908975045465, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O - Total Standard Deviation in ln(k): 7.046209272340443"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_N-Sp-2R!H-1C", + kinetics = ArrheniusBM(A=(2.6e+09,'m^3/(mol*s)'), n=-1.26, w0=(551500,'J/mol'), E0=(34913.7,'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_Ext-4R-R_N-5R!H-u0_1R!H->C_N-Sp-2R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_N-Sp-2R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O -Total Standard Deviation in ln(k): 7.046209272340443""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_N-Sp-2R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O -Total Standard Deviation in ln(k): 7.046209272340443 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_N-Sp-2R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 31, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O", - kinetics = ArrheniusBM(A=(10895.1,'m^3/(mol*s)'), n=1.01432, w0=(582444,'J/mol'), E0=(55106.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009342386299330369, var=0.25836087721149187, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O - Total Standard Deviation in ln(k): 1.042464370909332"""), + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_1NOS->O", + kinetics = ArrheniusBM(A=(5.7209e+06,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(20296,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_1NOS->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_1NOS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O -Total Standard Deviation in ln(k): 1.042464370909332""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_1NOS->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O -Total Standard Deviation in ln(k): 1.042464370909332 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_1NOS->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 32, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H", - kinetics = ArrheniusBM(A=(1.02976e+08,'m^3/(mol*s)'), n=-1.08436, w0=(563000,'J/mol'), E0=(46128.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09151076886860776, var=0.2905474551235391, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H - Total Standard Deviation in ln(k): 1.3105279586067948"""), + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O", + kinetics = ArrheniusBM(A=(4.71824e+18,'m^3/(mol*s)'), n=-3.90657, w0=(616250,'J/mol'), E0=(124915,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.6178925766997465, var=50.07307454547724, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O + Total Standard Deviation in ln(k): 20.763592202663844"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -Total Standard Deviation in ln(k): 1.3105279586067948""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O +Total Standard Deviation in ln(k): 20.763592202663844""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -Total Standard Deviation in ln(k): 1.3105279586067948 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O +Total Standard Deviation in ln(k): 20.763592202663844 """, ) entry( index = 33, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H", - kinetics = ArrheniusBM(A=(602200,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(40463,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H + label = "Root_4R->N_4N-u1_2R!H-u1_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H +BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 34, - label = "Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(97.18,'m^3/(mol*s)'), n=1.38035, w0=(581125,'J/mol'), E0=(36551.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1174061377159747, var=0.9685448374036849, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H',), comment="""BM rule fitted to 4 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 2.2679438188850685"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 2.2679438188850685""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 2.2679438188850685 """, ) entry( index = 35, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C", - kinetics = ArrheniusBM(A=(3.54362e+06,'m^3/(mol*s)'), n=-0.187345, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0005435713900316853, var=1.2012760832834504, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C - Total Standard Deviation in ln(k): 2.1986103517020235"""), + label = "Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(82.6213,'m^3/(mol*s)'), n=1.38035, w0=(591250,'J/mol'), E0=(59125,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5787018105298811, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.4540246495725655"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C -Total Standard Deviation in ln(k): 2.1986103517020235""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.4540246495725655""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C -Total Standard Deviation in ln(k): 2.1986103517020235 +BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.4540246495725655 """, ) entry( index = 36, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C", - kinetics = ArrheniusBM(A=(4.55971e+06,'m^3/(mol*s)'), n=-0.222135, w0=(526500,'J/mol'), E0=(52650,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01226519497806337, var=0.009633055594024382, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C - Total Standard Deviation in ln(k): 0.22757807355262039"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.04007e+08,'m^3/(mol*s)'), n=-0.641541, w0=(539000,'J/mol'), E0=(94986.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5089267739715351, var=1.3259860748533647, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 3.587192372944012"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C -Total Standard Deviation in ln(k): 0.22757807355262039""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 3.587192372944012""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C -Total Standard Deviation in ln(k): 0.22757807355262039 +BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 3.587192372944012 """, ) entry( index = 37, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R", - kinetics = ArrheniusBM(A=(1.7265,'m^3/(mol*s)'), n=1.78155, w0=(539000,'J/mol'), E0=(71042.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2864715707319417, var=8.102447089509363, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R - Total Standard Deviation in ln(k): 6.426215660910921"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N", + kinetics = ArrheniusBM(A=(34.41,'m^3/(mol*s)'), n=1.44661, w0=(544000,'J/mol'), E0=(54400,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.43780050013999694, var=0.5999111817527254, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N + Total Standard Deviation in ln(k): 2.6527474307051118"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R -Total Standard Deviation in ln(k): 6.426215660910921""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N +Total Standard Deviation in ln(k): 2.6527474307051118""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R -Total Standard Deviation in ln(k): 6.426215660910921 +BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N +Total Standard Deviation in ln(k): 2.6527474307051118 """, ) entry( index = 38, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R", - kinetics = ArrheniusBM(A=(17549.8,'m^3/(mol*s)'), n=0.428311, w0=(534500,'J/mol'), E0=(-14543.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.582895962257546, var=62.60541265629812, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R',), comment="""BM rule fitted to 13 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R - Total Standard Deviation in ln(k): 24.8644332369221"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N", + kinetics = ArrheniusBM(A=(6.75617e+07,'m^3/(mol*s)'), n=-0.0357893, w0=(597250,'J/mol'), E0=(59725,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.1140300975885116, var=16.478303783487792, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N + Total Standard Deviation in ln(k): 13.449550144949319"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R -Total Standard Deviation in ln(k): 24.8644332369221""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N +Total Standard Deviation in ln(k): 13.449550144949319""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R -Total Standard Deviation in ln(k): 24.8644332369221 +BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N +Total Standard Deviation in ln(k): 13.449550144949319 """, ) entry( index = 39, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C", - kinetics = ArrheniusBM(A=(4.56235e+06,'m^3/(mol*s)'), n=-0.16, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.305460834090209e-17, var=0.26130883078297484, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C - Total Standard Deviation in ln(k): 1.0247880034798968"""), + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C", + kinetics = ArrheniusBM(A=(112.108,'m^3/(mol*s)'), n=1.32982, w0=(553333,'J/mol'), E0=(46084.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07356566042383848, var=0.901197705462786, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C + Total Standard Deviation in ln(k): 2.0879620883817496"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C -Total Standard Deviation in ln(k): 1.0247880034798968""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C +Total Standard Deviation in ln(k): 2.0879620883817496""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C -Total Standard Deviation in ln(k): 1.0247880034798968 +BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C +Total Standard Deviation in ln(k): 2.0879620883817496 """, ) entry( index = 40, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C", - kinetics = ArrheniusBM(A=(1.81e+06,'m^3/(mol*s)'), n=0, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C", + kinetics = ArrheniusBM(A=(0.615829,'m^3/(mol*s)'), n=1.96425, w0=(571875,'J/mol'), E0=(75296.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.31045860474032627, var=0.9595215316593622, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C + Total Standard Deviation in ln(k): 2.743788397345642"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C +Total Standard Deviation in ln(k): 2.743788397345642""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C +Total Standard Deviation in ln(k): 2.743788397345642 """, ) entry( index = 41, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O", - kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H", + kinetics = ArrheniusBM(A=(4.6737e+06,'m^3/(mol*s)'), n=5.94821e-07, w0=(556250,'J/mol'), E0=(55625,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.0450894874009553e-07, var=4.263272832149988, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 4.139316232956384"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 4.139316232956384""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 4.139316232956384 """, ) entry( index = 42, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O", - kinetics = ArrheniusBM(A=(23777.5,'m^3/(mol*s)'), n=0.682531, w0=(540750,'J/mol'), E0=(64614.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6075970314782776, var=0.6553537765114736, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O - Total Standard Deviation in ln(k): 3.149537412505626"""), + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_N-Sp-5R!H-1R!H", + kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_N-Sp-5R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_N-Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O -Total Standard Deviation in ln(k): 3.149537412505626""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O -Total Standard Deviation in ln(k): 3.149537412505626 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 43, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O", - kinetics = ArrheniusBM(A=(1151.49,'m^3/(mol*s)'), n=1.37766, w0=(657250,'J/mol'), E0=(60077.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03633496085430713, var=0.028750657654443026, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O - Total Standard Deviation in ln(k): 0.43121712987894956"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1", + kinetics = ArrheniusBM(A=(199.503,'m^3/(mol*s)'), n=1.42052, w0=(598208,'J/mol'), E0=(59820.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.054914128893287124, var=0.21030678988471846, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1',), comment="""BM rule fitted to 12 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1 + Total Standard Deviation in ln(k): 1.05733103277646"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O -Total Standard Deviation in ln(k): 0.43121712987894956""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1 +Total Standard Deviation in ln(k): 1.05733103277646""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O -Total Standard Deviation in ln(k): 0.43121712987894956 +BM rule fitted to 12 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1 +Total Standard Deviation in ln(k): 1.05733103277646 """, ) entry( index = 44, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O", - kinetics = ArrheniusBM(A=(358904,'m^3/(mol*s)'), n=0.629663, w0=(579750,'J/mol'), E0=(76357.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18777365918498876, var=0.5057209361704464, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O - Total Standard Deviation in ln(k): 1.897441595632223"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1", + kinetics = ArrheniusBM(A=(5286.42,'m^3/(mol*s)'), n=1.12227, w0=(604450,'J/mol'), E0=(53985.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04825845742218551, var=0.23705431038577612, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1',), comment="""BM rule fitted to 10 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1 + Total Standard Deviation in ln(k): 1.0973222998803942"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O -Total Standard Deviation in ln(k): 1.897441595632223""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1 +Total Standard Deviation in ln(k): 1.0973222998803942""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O -Total Standard Deviation in ln(k): 1.897441595632223 +BM rule fitted to 10 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1 +Total Standard Deviation in ln(k): 1.0973222998803942 """, ) entry( index = 45, - label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C", - kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(545000,'J/mol'), E0=(54500,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1", + kinetics = ArrheniusBM(A=(2918.61,'m^3/(mol*s)'), n=1.23867, w0=(593667,'J/mol'), E0=(56079,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.024821150567068174, var=0.4510440284709127, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1',), comment="""BM rule fitted to 12 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1 + Total Standard Deviation in ln(k): 1.4087409995655844"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1 +Total Standard Deviation in ln(k): 1.4087409995655844""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1 +Total Standard Deviation in ln(k): 1.4087409995655844 """, ) entry( index = 46, - label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(671000,'J/mol'), E0=(67100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_N-2R!H-u1", + kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_N-2R!H-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_N-2R!H-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_N-2R!H-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_N-2R!H-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C", - kinetics = ArrheniusBM(A=(7.43489e+07,'m^3/(mol*s)'), n=-0.0998224, w0=(662885,'J/mol'), E0=(44766.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7298065405965491, var=4.858257525622271, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C - Total Standard Deviation in ln(k): 6.252412638771265"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H", + kinetics = ArrheniusBM(A=(1.36425e-17,'m^3/(mol*s)'), n=6.64861, w0=(587500,'J/mol'), E0=(-12941.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9061806186074375, var=24.835038546284007, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H + Total Standard Deviation in ln(k): 12.267385976702148"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C -Total Standard Deviation in ln(k): 6.252412638771265""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H +Total Standard Deviation in ln(k): 12.267385976702148""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C -Total Standard Deviation in ln(k): 6.252412638771265 +BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H +Total Standard Deviation in ln(k): 12.267385976702148 """, ) entry( index = 48, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C", - kinetics = ArrheniusBM(A=(0.847891,'m^3/(mol*s)'), n=2.07148, w0=(624056,'J/mol'), E0=(-9108.61,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3066934194206129, var=3.646168388500196, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C - Total Standard Deviation in ln(k): 4.598616635309227"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_N-Sp-2N-1R!H", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(648000,'J/mol'), E0=(54170.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_N-Sp-2N-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_N-Sp-2N-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C -Total Standard Deviation in ln(k): 4.598616635309227""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_N-Sp-2N-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C -Total Standard Deviation in ln(k): 4.598616635309227 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_N-Sp-2N-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 49, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O", - kinetics = ArrheniusBM(A=(336.66,'m^3/(mol*s)'), n=1.32779, w0=(590706,'J/mol'), E0=(-8150.35,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00558337269774861, var=1.4985896104748897, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O',), comment="""BM rule fitted to 17 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O - Total Standard Deviation in ln(k): 2.4681630030595403"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O", + kinetics = ArrheniusBM(A=(1.8853e+06,'m^3/(mol*s)'), n=0.332417, w0=(598500,'J/mol'), E0=(40111.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.48440829182245476, var=6.9157034187503745, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O + Total Standard Deviation in ln(k): 6.4891034436544075"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O -Total Standard Deviation in ln(k): 2.4681630030595403""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O +Total Standard Deviation in ln(k): 6.4891034436544075""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O -Total Standard Deviation in ln(k): 2.4681630030595403 +BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O +Total Standard Deviation in ln(k): 6.4891034436544075 """, ) entry( index = 50, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O", - kinetics = ArrheniusBM(A=(32.606,'m^3/(mol*s)'), n=1.47916, w0=(550261,'J/mol'), E0=(62814.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024499240070432513, var=1.3407175726784197, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O',), comment="""BM rule fitted to 23 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O - Total Standard Deviation in ln(k): 2.38282578132325"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_N-1R!H->O", + kinetics = ArrheniusBM(A=(5.9191e-07,'m^3/(mol*s)'), n=3.21489, w0=(589000,'J/mol'), E0=(24346.3,'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_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 23 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O -Total Standard Deviation in ln(k): 2.38282578132325""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 23 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O -Total Standard Deviation in ln(k): 2.38282578132325 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 51, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C", - kinetics = ArrheniusBM(A=(1.21e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS", + kinetics = ArrheniusBM(A=(7.38113e+07,'m^3/(mol*s)'), n=-8.07774e-08, w0=(655500,'J/mol'), E0=(1088.46,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.06280608228446091, var=6.8952486502763435, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS + Total Standard Deviation in ln(k): 5.421999069670699"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS +Total Standard Deviation in ln(k): 5.421999069670699""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS +Total Standard Deviation in ln(k): 5.421999069670699 """, ) entry( index = 52, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C", - kinetics = ArrheniusBM(A=(1.99016e+08,'m^3/(mol*s)'), n=-0.225563, w0=(670750,'J/mol'), E0=(75059.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2522028424953557, var=6.0581551465221715, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C - Total Standard Deviation in ln(k): 8.080556867668387"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS", + kinetics = ArrheniusBM(A=(2.19318e-05,'m^3/(mol*s)'), n=3.61592, w0=(658900,'J/mol'), E0=(-33089.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.008309840122592735, var=0.0365845111854325, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS',), comment="""BM rule fitted to 10 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS + Total Standard Deviation in ln(k): 0.40432623672436824"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C -Total Standard Deviation in ln(k): 8.080556867668387""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS +Total Standard Deviation in ln(k): 0.40432623672436824""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C -Total Standard Deviation in ln(k): 8.080556867668387 +BM rule fitted to 10 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS +Total Standard Deviation in ln(k): 0.40432623672436824 """, ) entry( index = 53, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(15938.6,'m^3/(mol*s)'), n=0.994035, w0=(571333,'J/mol'), E0=(58835.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.032911533750999235, var=0.2853175032213902, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 1.153523940801922"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_5R!H->N", + kinetics = ArrheniusBM(A=(4.1753e-08,'m^3/(mol*s)'), n=3.29239, w0=(625500,'J/mol'), E0=(43176.7,'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_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_5R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 1.153523940801922""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 1.153523940801922 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 54, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(11361.3,'m^3/(mol*s)'), n=0.960818, w0=(604667,'J/mol'), E0=(60466.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02977097491065517, var=1.805559322863034e-35, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 0.0748014444991336"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N", + kinetics = ArrheniusBM(A=(15.1932,'m^3/(mol*s)'), n=1.84345, w0=(542536,'J/mol'), E0=(15614.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09124025461987828, var=1.6887344562395232, Tref=1000.0, N=42, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N',), comment="""BM rule fitted to 42 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N + Total Standard Deviation in ln(k): 2.8344264887801187"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 0.0748014444991336""", + shortDesc = """BM rule fitted to 42 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N +Total Standard Deviation in ln(k): 2.8344264887801187""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 0.0748014444991336 +BM rule fitted to 42 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N +Total Standard Deviation in ln(k): 2.8344264887801187 """, ) entry( index = 55, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=-2.70943e-08, w0=(563000,'J/mol'), E0=(19737.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.435288686813596e-10, var=5.162895344862459e-19, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Total Standard Deviation in ln(k): 3.0573748226362496e-09"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.17653,'m^3/(mol*s)'), n=1.10567, w0=(563000,'J/mol'), E0=(3072.28,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.314520698902224, var=1.2584318477413965, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R',), comment="""BM rule fitted to 9 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R + Total Standard Deviation in ln(k): 3.039161791034125"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -Total Standard Deviation in ln(k): 3.0573748226362496e-09""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 3.039161791034125""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -Total Standard Deviation in ln(k): 3.0573748226362496e-09 +BM rule fitted to 9 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 3.039161791034125 """, ) entry( index = 56, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(10974.5,'m^3/(mol*s)'), n=2.73044e-07, w0=(563000,'J/mol'), E0=(19809.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.2290956255676566e-17, var=0.06917824979652494, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.5272805777722495"""), + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_Sp-2R!H-1N", + kinetics = ArrheniusBM(A=(1.237e-11,'m^3/(mol*s)'), n=4.72018, w0=(548000,'J/mol'), E0=(72549.8,'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_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_Sp-2R!H-1N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_Sp-2R!H-1N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.5272805777722495""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_Sp-2R!H-1N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.5272805777722495 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_Sp-2R!H-1N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 57, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(3.28526e+06,'m^3/(mol*s)'), n=-0.168394, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0006212264085765338, var=1.4218690013356239, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R',), comment="""BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R - Total Standard Deviation in ln(k): 2.3920500512879865"""), + label = "Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_N-Sp-2R!H-1N", + kinetics = ArrheniusBM(A=(1.2e+06,'m^3/(mol*s)'), n=-0.34, w0=(684500,'J/mol'), E0=(61174.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_N-Sp-2R!H-1N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_N-Sp-2R!H-1N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R -Total Standard Deviation in ln(k): 2.3920500512879865""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_N-Sp-2R!H-1N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R -Total Standard Deviation in ln(k): 2.3920500512879865 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_N-1R!H->C_N-1NOS->O_N-Sp-2R!H-1N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 58, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H", - kinetics = ArrheniusBM(A=(904000,'m^3/(mol*s)'), n=0, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N", + kinetics = ArrheniusBM(A=(81.7183,'m^3/(mol*s)'), n=1.38035, w0=(550250,'J/mol'), E0=(14285.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6204493662846748, var=3.9540263770573922, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N + Total Standard Deviation in ln(k): 5.545280338111078"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N +Total Standard Deviation in ln(k): 5.545280338111078""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N +Total Standard Deviation in ln(k): 5.545280338111078 """, ) entry( index = 59, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H", - kinetics = ArrheniusBM(A=(1.02405e+07,'m^3/(mol*s)'), n=-0.333202, w0=(515000,'J/mol'), E0=(51500,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.27677043112298655, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H - Total Standard Deviation in ln(k): 0.6954030932738355"""), + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N", + kinetics = ArrheniusBM(A=(1222.75,'m^3/(mol*s)'), n=1.08731, w0=(612000,'J/mol'), E0=(51891.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.880107590500096, var=0.27344860374733626, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N + Total Standard Deviation in ln(k): 3.2596479531592055"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H -Total Standard Deviation in ln(k): 0.6954030932738355""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N +Total Standard Deviation in ln(k): 3.2596479531592055""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H -Total Standard Deviation in ln(k): 0.6954030932738355 +BM rule fitted to 2 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N +Total Standard Deviation in ln(k): 3.2596479531592055 """, ) entry( index = 60, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R", - kinetics = ArrheniusBM(A=(84300,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(76690.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R + label = "Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C", + kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R +BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 61, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R", - kinetics = ArrheniusBM(A=(5.7233e-06,'m^3/(mol*s)'), n=3.63493, w0=(539000,'J/mol'), E0=(10543.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.004220313209984355, var=8.94173911161422, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R - Total Standard Deviation in ln(k): 6.005311154003196"""), + label = "Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C", + kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(648000,'J/mol'), E0=(64800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R -Total Standard Deviation in ln(k): 6.005311154003196""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R -Total Standard Deviation in ln(k): 6.005311154003196 +BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 62, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS", - kinetics = ArrheniusBM(A=(964000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(92497.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H", + kinetics = ArrheniusBM(A=(5.00408e+06,'m^3/(mol*s)'), n=-0.213333, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.4360805116511824e-10, var=0.5876693418882462, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 1.536821780682512"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 1.536821780682512""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 1.536821780682512 """, ) entry( index = 63, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS", - kinetics = ArrheniusBM(A=(2.41e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_N-Sp-5R!H-1R!H", + kinetics = ArrheniusBM(A=(3.01e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(98632.6,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_N-Sp-5R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_N-Sp-5R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_N-Sp-5R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_N-Sp-5R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 64, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S", - kinetics = ArrheniusBM(A=(1.27667e-13,'m^3/(mol*s)'), n=4.8323, w0=(527000,'J/mol'), E0=(25354.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=10.238614422136449, var=279.3313223037818, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S - Total Standard Deviation in ln(k): 59.23071623718318"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_Sp-2C-1N", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(553500,'J/mol'), E0=(55350,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_Sp-2C-1N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_Sp-2C-1N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S -Total Standard Deviation in ln(k): 59.23071623718318""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S -Total Standard Deviation in ln(k): 59.23071623718318 +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 65, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S", - kinetics = ArrheniusBM(A=(365253,'m^3/(mol*s)'), n=0.0895424, w0=(535864,'J/mol'), E0=(4633.75,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8281757095360616, var=15.207890755227291, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S',), comment="""BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S - Total Standard Deviation in ln(k): 12.411330975974792"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_N-Sp-2C-1N", + kinetics = ArrheniusBM(A=(0.82,'m^3/(mol*s)'), n=1.87, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_N-Sp-2C-1N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_N-Sp-2C-1N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S -Total Standard Deviation in ln(k): 12.411330975974792""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_N-Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S -Total Standard Deviation in ln(k): 12.411330975974792 +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_1R!H->N_N-Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 66, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1", - kinetics = ArrheniusBM(A=(1.15e+07,'m^3/(mol*s)'), n=-0.32, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C", + kinetics = ArrheniusBM(A=(8.11905e+07,'m^3/(mol*s)'), n=-0.34, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=14.717775896447819, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C + Total Standard Deviation in ln(k): 7.690916252578899"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C +Total Standard Deviation in ln(k): 7.690916252578899""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C +Total Standard Deviation in ln(k): 7.690916252578899 """, ) entry( index = 67, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1", - kinetics = ArrheniusBM(A=(1.81e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C", + kinetics = ArrheniusBM(A=(6.61167e+07,'m^3/(mol*s)'), n=2.77409e-07, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.7507532944488107, var=36.13951493076956, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C + Total Standard Deviation in ln(k): 21.475698718431726"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C +Total Standard Deviation in ln(k): 21.475698718431726""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C +Total Standard Deviation in ln(k): 21.475698718431726 """, ) entry( index = 68, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C", - kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(547000,'J/mol'), E0=(47358.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_Sp-2NO-1C", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=1.87, w0=(566000,'J/mol'), E0=(56600,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_Sp-2NO-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_Sp-2NO-1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_Sp-2NO-1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_Sp-2NO-1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 69, - label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C", - kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C", + kinetics = ArrheniusBM(A=(87.4311,'m^3/(mol*s)'), n=1.32982, w0=(547000,'J/mol'), E0=(26495.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6123916082581375, var=1.0791074750368763, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C + Total Standard Deviation in ln(k): 3.621193144618949"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C +Total Standard Deviation in ln(k): 3.621193144618949""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C +Total Standard Deviation in ln(k): 3.621193144618949 """, ) entry( index = 70, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C", - kinetics = ArrheniusBM(A=(2e+07,'m^3/(mol*s)'), n=0, w0=(666000,'J/mol'), E0=(66600,'J/mol'), Tmin=(295,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1", + kinetics = ArrheniusBM(A=(0.000312293,'m^3/(mol*s)'), n=2.90354, w0=(587833,'J/mol'), E0=(53849,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1230320030307755, var=0.5384824975894967, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1 + Total Standard Deviation in ln(k): 1.7802276338704983"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1 +Total Standard Deviation in ln(k): 1.7802276338704983""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1 +Total Standard Deviation in ln(k): 1.7802276338704983 """, ) entry( index = 71, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C", - kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(648500,'J/mol'), E0=(59319.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_N-2NO-u1", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(524000,'J/mol'), E0=(52400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_N-2NO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_N-2NO-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_N-2NO-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_N-2NO-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 72, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C", - kinetics = ArrheniusBM(A=(48750,'m^3/(mol*s)'), n=0.958373, w0=(589333,'J/mol'), E0=(58933.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.47580866012507, var=4.807609562897205, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C - Total Standard Deviation in ln(k): 8.103696573709435"""), + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O", + kinetics = ArrheniusBM(A=(1.70765e+07,'m^3/(mol*s)'), n=7.53848e-07, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9494596051172368, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O + Total Standard Deviation in ln(k): 1.9534182263699047"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C -Total Standard Deviation in ln(k): 8.103696573709435""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O +Total Standard Deviation in ln(k): 1.9534182263699047""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C -Total Standard Deviation in ln(k): 8.103696573709435 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O +Total Standard Deviation in ln(k): 1.9534182263699047 """, ) entry( index = 73, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C", - kinetics = ArrheniusBM(A=(12490.1,'m^3/(mol*s)'), n=1.0397, w0=(570167,'J/mol'), E0=(68188.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.023704145862347308, var=0.7277245335318464, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C - Total Standard Deviation in ln(k): 1.7697329354950213"""), + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O", + kinetics = ArrheniusBM(A=(1.27916e+06,'m^3/(mol*s)'), n=-3.7648e-08, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9639738002758667, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O + Total Standard Deviation in ln(k): 1.9682923503688117"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C -Total Standard Deviation in ln(k): 1.7697329354950213""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O +Total Standard Deviation in ln(k): 1.9682923503688117""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C -Total Standard Deviation in ln(k): 1.7697329354950213 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O +Total Standard Deviation in ln(k): 1.9682923503688117 """, ) entry( index = 74, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R", - kinetics = ArrheniusBM(A=(2.64485e+07,'m^3/(mol*s)'), n=-0.132719, w0=(662045,'J/mol'), E0=(32116.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0510078349133705, var=2.263935109688879, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R',), comment="""BM rule fitted to 11 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R - Total Standard Deviation in ln(k): 3.144560699232883"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C", + kinetics = ArrheniusBM(A=(180.916,'m^3/(mol*s)'), n=1.41908, w0=(594625,'J/mol'), E0=(59462.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05734069577939827, var=0.9655647825075765, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C + Total Standard Deviation in ln(k): 2.1139880562302724"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R -Total Standard Deviation in ln(k): 3.144560699232883""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C +Total Standard Deviation in ln(k): 2.1139880562302724""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R -Total Standard Deviation in ln(k): 3.144560699232883 +BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C +Total Standard Deviation in ln(k): 2.1139880562302724 """, ) entry( index = 75, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C", - kinetics = ArrheniusBM(A=(8.49e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C", + kinetics = ArrheniusBM(A=(204.448,'m^3/(mol*s)'), n=1.42089, w0=(600000,'J/mol'), E0=(60000,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05487466294537096, var=0.23425984562370605, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C + Total Standard Deviation in ln(k): 1.1081757792920701"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C +Total Standard Deviation in ln(k): 1.1081757792920701""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C +Total Standard Deviation in ln(k): 1.1081757792920701 """, ) entry( index = 76, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C", - kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O", + kinetics = ArrheniusBM(A=(3.08924e+06,'m^3/(mol*s)'), n=0.344613, w0=(670750,'J/mol'), E0=(71316.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.2522028424953557, var=6.0581551465221715, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O + Total Standard Deviation in ln(k): 8.080556867668387"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O +Total Standard Deviation in ln(k): 8.080556867668387""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O +Total Standard Deviation in ln(k): 8.080556867668387 """, ) entry( index = 77, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O", - kinetics = ArrheniusBM(A=(127.138,'m^3/(mol*s)'), n=1.57348, w0=(653000,'J/mol'), E0=(4452.52,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.9155328033681194, var=28.66315200497933, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O - Total Standard Deviation in ln(k): 20.570968575960745"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O", + kinetics = ArrheniusBM(A=(5550.68,'m^3/(mol*s)'), n=1.11287, w0=(587875,'J/mol'), E0=(54599.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.012192917709028375, var=0.2607328130650783, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O + Total Standard Deviation in ln(k): 1.054293353120414"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O -Total Standard Deviation in ln(k): 20.570968575960745""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O +Total Standard Deviation in ln(k): 1.054293353120414""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O -Total Standard Deviation in ln(k): 20.570968575960745 +BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O +Total Standard Deviation in ln(k): 1.054293353120414 """, ) entry( index = 78, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O", - kinetics = ArrheniusBM(A=(0.864362,'m^3/(mol*s)'), n=2.04909, w0=(609583,'J/mol'), E0=(-311.902,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3524242618291431, var=5.122711251797606, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O - Total Standard Deviation in ln(k): 5.422886644907272"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(557500,'J/mol'), E0=(46201.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O -Total Standard Deviation in ln(k): 5.422886644907272""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O -Total Standard Deviation in ln(k): 5.422886644907272 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 79, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R", - kinetics = ArrheniusBM(A=(202.633,'m^3/(mol*s)'), n=1.393, w0=(597000,'J/mol'), E0=(-5139.23,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06911874917151527, var=4.397702883000043, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R - Total Standard Deviation in ln(k): 4.377735130161602"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(100953,'m^3/(mol*s)'), n=0.813929, w0=(599125,'J/mol'), E0=(74644.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.10915397915610936, var=0.525434426695319, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.7274256541983357"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R -Total Standard Deviation in ln(k): 4.377735130161602""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.7274256541983357""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R -Total Standard Deviation in ln(k): 4.377735130161602 +BM rule fitted to 8 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.7274256541983357 """, ) entry( index = 80, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(625.943,'m^3/(mol*s)'), n=1.27875, w0=(575333,'J/mol'), E0=(57533.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03990583248034886, var=0.24629950025387834, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 1.0951872704960075"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(7796.49,'m^3/(mol*s)'), n=1.06688, w0=(591167,'J/mol'), E0=(59116.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04104070874570528, var=0.0, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 0.10311735865755094"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 1.0951872704960075""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 0.10311735865755094""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 1.0951872704960075 +BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 0.10311735865755094 """, ) entry( index = 81, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(330.615,'m^3/(mol*s)'), n=1.27907, w0=(604667,'J/mol'), E0=(60466.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03980613352150107, var=0.0, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 0.10001541085804289"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O", + kinetics = ArrheniusBM(A=(4.09438e-20,'m^3/(mol*s)'), n=7.31305, w0=(625500,'J/mol'), E0=(13317.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.23706545185669597, var=40.171650205492554, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O + Total Standard Deviation in ln(k): 13.301875151660841"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 0.10001541085804289""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O +Total Standard Deviation in ln(k): 13.301875151660841""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 0.10001541085804289 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O +Total Standard Deviation in ln(k): 13.301875151660841 """, ) entry( index = 82, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R", - kinetics = ArrheniusBM(A=(373.459,'m^3/(mol*s)'), n=1.26122, w0=(547200,'J/mol'), E0=(46931,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09318681774672263, var=0.1421306232878116, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R',), comment="""BM rule fitted to 10 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R - Total Standard Deviation in ln(k): 0.9899271731946009"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_N-1R!H->O", + kinetics = ArrheniusBM(A=(3.71959e-06,'m^3/(mol*s)'), n=3.45108, w0=(511500,'J/mol'), E0=(41011.7,'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_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R -Total Standard Deviation in ln(k): 0.9899271731946009""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R -Total Standard Deviation in ln(k): 0.9899271731946009 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 83, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C", - kinetics = ArrheniusBM(A=(30.9211,'m^3/(mol*s)'), n=1.45757, w0=(548688,'J/mol'), E0=(78196.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2556974699678075, var=0.6728411382279629, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C - Total Standard Deviation in ln(k): 2.2868778768615523"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_5R!H->N", + kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(598500,'J/mol'), E0=(24711.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_5R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C -Total Standard Deviation in ln(k): 2.2868778768615523""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C -Total Standard Deviation in ln(k): 2.2868778768615523 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 84, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C", - kinetics = ArrheniusBM(A=(238.944,'m^3/(mol*s)'), n=1.2433, w0=(558900,'J/mol'), E0=(34984.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012581813448375246, var=0.5817728263131192, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C - Total Standard Deviation in ln(k): 1.5322535742673742"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N", + kinetics = ArrheniusBM(A=(10.725,'m^3/(mol*s)'), n=1.90892, w0=(598500,'J/mol'), E0=(11124.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8611054555760191, var=1.2141850405896415, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N + Total Standard Deviation in ln(k): 4.372600429820919"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C -Total Standard Deviation in ln(k): 1.5322535742673742""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N +Total Standard Deviation in ln(k): 4.372600429820919""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C -Total Standard Deviation in ln(k): 1.5322535742673742 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N +Total Standard Deviation in ln(k): 4.372600429820919 """, ) entry( index = 85, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C", - kinetics = ArrheniusBM(A=(9.04e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_5R!H->C", + kinetics = ArrheniusBM(A=(3.01e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 86, - label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(662000,'J/mol'), E0=(47976.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.81e+08,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(56853,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_Sp-5R!H=4CCOOSS_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 87, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C", - kinetics = ArrheniusBM(A=(33706.5,'m^3/(mol*s)'), n=0.959594, w0=(564500,'J/mol'), E0=(56450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1948601205724478, var=0.35256865674022686, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C - Total Standard Deviation in ln(k): 1.6799597049858794"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R", + kinetics = ArrheniusBM(A=(2.85561e+07,'m^3/(mol*s)'), n=-0.375, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.305460834090209e-17, var=0.06912283083491383, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R + Total Standard Deviation in ln(k): 0.5270693322083513"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C -Total Standard Deviation in ln(k): 1.6799597049858794""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R +Total Standard Deviation in ln(k): 0.5270693322083513""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C -Total Standard Deviation in ln(k): 1.6799597049858794 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R +Total Standard Deviation in ln(k): 0.5270693322083513 """, ) entry( index = 88, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C", - kinetics = ArrheniusBM(A=(9237.74,'m^3/(mol*s)'), n=1.04888, w0=(574750,'J/mol'), E0=(56238.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010334634855692922, var=0.2652013577163164, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C - Total Standard Deviation in ln(k): 1.058358967033491"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C", + kinetics = ArrheniusBM(A=(9.5058e+06,'m^3/(mol*s)'), n=-4.37112e-08, w0=(663500,'J/mol'), E0=(41589.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.7525837574319836e-08, var=1.076658747326155, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C + Total Standard Deviation in ln(k): 2.0801566196337635"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 1.058358967033491""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C +Total Standard Deviation in ln(k): 2.0801566196337635""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 1.058358967033491 +BM rule fitted to 6 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C +Total Standard Deviation in ln(k): 2.0801566196337635 """, ) entry( index = 89, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C", - kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C", + kinetics = ArrheniusBM(A=(3.06823e-33,'m^3/(mol*s)'), n=11.5608, w0=(648500,'J/mol'), E0=(-37786,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.1311443344629586, var=3.4442370952847847, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C + Total Standard Deviation in ln(k): 9.075152857245785"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C +Total Standard Deviation in ln(k): 9.075152857245785""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C +Total Standard Deviation in ln(k): 9.075152857245785 """, ) entry( index = 90, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C", - kinetics = ArrheniusBM(A=(11361.3,'m^3/(mol*s)'), n=0.960818, w0=(621500,'J/mol'), E0=(62150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4478648794535599, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C - Total Standard Deviation in ln(k): 1.1252886418431154"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S", + kinetics = ArrheniusBM(A=(1.98159e-12,'m^3/(mol*s)'), n=4.51961, w0=(522500,'J/mol'), E0=(12254.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=8.892917471575851, var=236.8699718122503, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S + Total Standard Deviation in ln(k): 53.198050577502784"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 1.1252886418431154""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S +Total Standard Deviation in ln(k): 53.198050577502784""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 1.1252886418431154 +BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S +Total Standard Deviation in ln(k): 53.198050577502784 """, ) entry( index = 91, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=-2.10203e-08, w0=(563000,'J/mol'), E0=(21006.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.0"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S", + kinetics = ArrheniusBM(A=(17.2722,'m^3/(mol*s)'), n=1.83189, w0=(544077,'J/mol'), E0=(18667,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.11024155371116076, var=1.0388503421215214, Tref=1000.0, N=39, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S',), comment="""BM rule fitted to 39 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S + Total Standard Deviation in ln(k): 2.3202951705012307"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.0""", + shortDesc = """BM rule fitted to 39 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S +Total Standard Deviation in ln(k): 2.3202951705012307""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.0 +BM rule fitted to 39 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S +Total Standard Deviation in ln(k): 2.3202951705012307 """, ) entry( index = 92, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C", - kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C", + kinetics = ArrheniusBM(A=(935562,'m^3/(mol*s)'), n=-0.468454, w0=(563000,'J/mol'), E0=(41637.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07198396235717106, var=0.2938701865733815, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C + Total Standard Deviation in ln(k): 1.2676270012587783"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C +Total Standard Deviation in ln(k): 1.2676270012587783""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C +Total Standard Deviation in ln(k): 1.2676270012587783 """, ) entry( index = 93, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C", - kinetics = ArrheniusBM(A=(2.96901e+06,'m^3/(mol*s)'), n=-0.196459, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0007247616677251713, var=0.7512272601497324, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C - Total Standard Deviation in ln(k): 1.7393924065119997"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_N-Sp-6R!H-1C", + kinetics = ArrheniusBM(A=(602200,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(40463,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_N-Sp-6R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_N-Sp-6R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C -Total Standard Deviation in ln(k): 1.7393924065119997""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_N-Sp-6R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C -Total Standard Deviation in ln(k): 1.7393924065119997 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_N-Sp-6R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 94, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R", - kinetics = ArrheniusBM(A=(763000,'m^3/(mol*s)'), n=0, w0=(515000,'J/mol'), E0=(51500,'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_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_2R!H->O", + kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(589000,'J/mol'), E0=(45404.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_2R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_2R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R +BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_2R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 95, - label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R", - kinetics = ArrheniusBM(A=(2.89e+07,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(85952.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_N-2R!H->O", + kinetics = ArrheniusBM(A=(0.46,'m^3/(mol*s)'), n=1.94, w0=(511500,'J/mol'), E0=(51150,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_N-2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_N-2R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_N-2R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R +BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_1R!H->N_N-2R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 96, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(644,'m^3/(mol*s)'), n=1.19, w0=(515000,'J/mol'), E0=(39525.8,'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_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_2R!H->O", + kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(598500,'J/mol'), E0=(35268.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_2R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_2R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R +BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_2R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 97, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C", - kinetics = ArrheniusBM(A=(779957,'m^3/(mol*s)'), n=0.0248232, w0=(537950,'J/mol'), E0=(22331.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6732134459096422, var=1.1082236828190586, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C',), comment="""BM rule fitted to 10 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C - Total Standard Deviation in ln(k): 3.8019198602869193"""), + label = "Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_N-2R!H->O", + kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(625500,'J/mol'), E0=(51859.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_N-2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_N-2R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C -Total Standard Deviation in ln(k): 3.8019198602869193""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_N-2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C -Total Standard Deviation in ln(k): 3.8019198602869193 +BM rule fitted to 1 training reactions at node Root_4R->N_4N-u1_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->N_N-2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 98, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C", - kinetics = ArrheniusBM(A=(7.19e-07,'m^3/(mol*s)'), n=3.13, w0=(515000,'J/mol'), E0=(51500,'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_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(6.02e+06,'m^3/(mol*s)'), n=-0.32, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_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_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 99, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C", - kinetics = ArrheniusBM(A=(3.61e+06,'m^3/(mol*s)'), n=0, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_4C-u1", + kinetics = ArrheniusBM(A=(1.15e+07,'m^3/(mol*s)'), n=-0.32, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_4C-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_4C-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_4C-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 100, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(48483.4,'m^3/(mol*s)'), n=0.959594, w0=(609250,'J/mol'), E0=(60925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6761713695632989, var=0.41113237262952895, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C - Total Standard Deviation in ln(k): 2.984351249045606"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4C-u1", + kinetics = ArrheniusBM(A=(1.81e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4C-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C -Total Standard Deviation in ln(k): 2.984351249045606""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C -Total Standard Deviation in ln(k): 2.984351249045606 +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 101, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C", - kinetics = ArrheniusBM(A=(400,'m^3/(mol*s)'), n=1.5, w0=(564000,'J/mol'), E0=(56400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_4C-u1", + kinetics = ArrheniusBM(A=(2.19e+08,'m^3/(mol*s)'), n=-0.68, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_4C-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_4C-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_4C-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 102, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(26.4856,'m^3/(mol*s)'), n=1.82402, w0=(573250,'J/mol'), E0=(52116.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.20147811603791788, var=0.27148248712845674, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C - Total Standard Deviation in ln(k): 1.5507732128102802"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1", + kinetics = ArrheniusBM(A=(3.01e+07,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C -Total Standard Deviation in ln(k): 1.5507732128102802""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C -Total Standard Deviation in ln(k): 1.5507732128102802 +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 103, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS", - kinetics = ArrheniusBM(A=(7.38112e+07,'m^3/(mol*s)'), n=-3.24554e-09, w0=(655500,'J/mol'), E0=(7107.41,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06280608228446091, var=6.8952486502763435, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - Total Standard Deviation in ln(k): 5.421999069670699"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_4C-u1", + kinetics = ArrheniusBM(A=(8.49e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_4C-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -Total Standard Deviation in ln(k): 5.421999069670699""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -Total Standard Deviation in ln(k): 5.421999069670699 +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 104, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS", - kinetics = ArrheniusBM(A=(1.33617e+07,'m^3/(mol*s)'), n=-0.103414, w0=(663500,'J/mol'), E0=(25127,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04090083298548687, var=1.1654817577770016, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS - Total Standard Deviation in ln(k): 2.2670273905941976"""), + label = "Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1", + kinetics = ArrheniusBM(A=(1.21e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS -Total Standard Deviation in ln(k): 2.2670273905941976""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS -Total Standard Deviation in ln(k): 2.2670273905941976 +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 105, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R", - kinetics = ArrheniusBM(A=(8.34831e-40,'m^3/(mol*s)'), n=13.7834, w0=(648500,'J/mol'), E0=(-48242.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1311443344629586, var=3.4442370952847847, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R - Total Standard Deviation in ln(k): 9.075152857245785"""), + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C_Ext-2NO-R", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(547000,'J/mol'), E0=(47358.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C_Ext-2NO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C_Ext-2NO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R -Total Standard Deviation in ln(k): 9.075152857245785""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C_Ext-2NO-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R -Total Standard Deviation in ln(k): 9.075152857245785 +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_1R!H->C_N-Sp-2NO-1C_Ext-2NO-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 106, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C", - kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(638000,'J/mol'), E0=(77381.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_1NO->O", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(638000,'J/mol'), E0=(77381.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_1NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_1NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_1NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 107, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C", - kinetics = ArrheniusBM(A=(44.6418,'m^3/(mol*s)'), n=1.56985, w0=(603900,'J/mol'), E0=(22091.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1610562744436888, var=4.093886631501787, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C - Total Standard Deviation in ln(k): 4.46091569890246"""), + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O", + kinetics = ArrheniusBM(A=(0.00010394,'m^3/(mol*s)'), n=3.02774, w0=(562750,'J/mol'), E0=(47277.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8568478925825855, var=0.083327900484, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O + Total Standard Deviation in ln(k): 2.73158245570468"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C -Total Standard Deviation in ln(k): 4.46091569890246""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O +Total Standard Deviation in ln(k): 2.73158245570468""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C -Total Standard Deviation in ln(k): 4.46091569890246 +BM rule fitted to 2 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O +Total Standard Deviation in ln(k): 2.73158245570468 """, ) entry( index = 108, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0", - kinetics = ArrheniusBM(A=(41.769,'m^3/(mol*s)'), n=1.71947, w0=(595400,'J/mol'), E0=(23393.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.059443513509909215, var=0.4132725572855109, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 - Total Standard Deviation in ln(k): 1.4381251318640216"""), + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 -Total Standard Deviation in ln(k): 1.4381251318640216""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 -Total Standard Deviation in ln(k): 1.4381251318640216 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_4HO->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 109, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0", - kinetics = ArrheniusBM(A=(564726,'m^3/(mol*s)'), n=-0.242464, w0=(599667,'J/mol'), E0=(42555.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.455757428679977, var=11.56486943123057, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0 - Total Standard Deviation in ln(k): 12.987779484083884"""), + label = "Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(904000,'m^3/(mol*s)'), n=0, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0 -Total Standard Deviation in ln(k): 12.987779484083884""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0 -Total Standard Deviation in ln(k): 12.987779484083884 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_Ext-1R!H-R_Sp-5R!H-1R!H_N-4HO->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 110, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C", - kinetics = ArrheniusBM(A=(1004.69,'m^3/(mol*s)'), n=1.27744, w0=(576500,'J/mol'), E0=(57650,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2983662469973947, var=5.131928286299004, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C - Total Standard Deviation in ln(k): 7.803705422168636"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N", + kinetics = ArrheniusBM(A=(178.214,'m^3/(mol*s)'), n=1.42089, w0=(568000,'J/mol'), E0=(56800,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5988305691570074, var=0.9609060278364029, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N + Total Standard Deviation in ln(k): 3.469757305105129"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C -Total Standard Deviation in ln(k): 7.803705422168636""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N +Total Standard Deviation in ln(k): 3.469757305105129""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C -Total Standard Deviation in ln(k): 7.803705422168636 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N +Total Standard Deviation in ln(k): 3.469757305105129 """, ) entry( index = 111, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C", - kinetics = ArrheniusBM(A=(556.026,'m^3/(mol*s)'), n=1.27907, w0=(574750,'J/mol'), E0=(57475,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03980613384668196, var=0.21353467318894948, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C - Total Standard Deviation in ln(k): 1.0263997235150666"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N", + kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=1.52807e-07, w0=(621250,'J/mol'), E0=(62125,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N + Total Standard Deviation in ln(k): 0.0"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 1.0263997235150666""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N +Total Standard Deviation in ln(k): 0.0""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 1.0263997235150666 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N +Total Standard Deviation in ln(k): 0.0 """, ) entry( index = 112, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C", - kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H", + kinetics = ArrheniusBM(A=(237.941,'m^3/(mol*s)'), n=1.42089, w0=(594700,'J/mol'), E0=(59470,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.054874663929626345, var=0.2454307711437369, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H + Total Standard Deviation in ln(k): 1.1310412438815372"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H +Total Standard Deviation in ln(k): 1.1310412438815372""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H +Total Standard Deviation in ln(k): 1.1310412438815372 """, ) entry( index = 113, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C", - kinetics = ArrheniusBM(A=(330.615,'m^3/(mol*s)'), n=1.27907, w0=(621500,'J/mol'), E0=(62150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5988305691570073, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C - Total Standard Deviation in ln(k): 1.5045994199924806"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H", + kinetics = ArrheniusBM(A=(158.771,'m^3/(mol*s)'), n=1.42089, w0=(608833,'J/mol'), E0=(60883.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0548746646168159, var=0.3603397606017289, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H + Total Standard Deviation in ln(k): 1.341284562656334"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 1.5045994199924806""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H +Total Standard Deviation in ln(k): 1.341284562656334""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 1.5045994199924806 +BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H +Total Standard Deviation in ln(k): 1.341284562656334 """, ) entry( index = 114, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS", - kinetics = ArrheniusBM(A=(3.61e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_2R!H->C", + kinetics = ArrheniusBM(A=(9.04e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 115, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS", - kinetics = ArrheniusBM(A=(369.15,'m^3/(mol*s)'), n=1.26281, w0=(548111,'J/mol'), E0=(46919.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19390939481463373, var=0.18238905447925002, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS - Total Standard Deviation in ln(k): 1.3433723769367325"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_N-2R!H->C", + kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(662000,'J/mol'), E0=(47976.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS -Total Standard Deviation in ln(k): 1.3433723769367325""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS -Total Standard Deviation in ln(k): 1.3433723769367325 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 116, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C", - kinetics = ArrheniusBM(A=(265.595,'m^3/(mol*s)'), n=1.19634, w0=(550667,'J/mol'), E0=(55066.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03752710350769617, var=2.3527370323157824, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C - Total Standard Deviation in ln(k): 3.1692790336585617"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN", + kinetics = ArrheniusBM(A=(8137.79,'m^3/(mol*s)'), n=1.09281, w0=(577800,'J/mol'), E0=(58849.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03620730193697195, var=0.2854344123568272, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN + Total Standard Deviation in ln(k): 1.162024130095498"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C -Total Standard Deviation in ln(k): 3.1692790336585617""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN +Total Standard Deviation in ln(k): 1.162024130095498""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C -Total Standard Deviation in ln(k): 3.1692790336585617 +BM rule fitted to 5 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN +Total Standard Deviation in ln(k): 1.162024130095498 """, ) entry( index = 117, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C", - kinetics = ArrheniusBM(A=(12.3143,'m^3/(mol*s)'), n=1.5703, w0=(547500,'J/mol'), E0=(78127.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3006228376348046, var=0.597653593422656, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C - Total Standard Deviation in ln(k): 2.3051555325691324"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN", + kinetics = ArrheniusBM(A=(5522.51,'m^3/(mol*s)'), n=1.06688, w0=(604667,'J/mol'), E0=(60466.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04104071632119799, var=0.0, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN + Total Standard Deviation in ln(k): 0.10311737769145222"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C -Total Standard Deviation in ln(k): 2.3051555325691324""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN +Total Standard Deviation in ln(k): 0.10311737769145222""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C -Total Standard Deviation in ln(k): 2.3051555325691324 +BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN +Total Standard Deviation in ln(k): 0.10311737769145222 """, ) entry( index = 118, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(260.548,'m^3/(mol*s)'), n=1.2433, w0=(537333,'J/mol'), E0=(31366,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010636409468894204, var=1.4552981397233726, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 2.445151611974016"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O", + kinetics = ArrheniusBM(A=(677.321,'m^3/(mol*s)'), n=1.44792, w0=(657250,'J/mol'), E0=(58842.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03633496085430713, var=0.028750657654443026, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O + Total Standard Deviation in ln(k): 0.43121712987894956"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 2.445151611974016""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O +Total Standard Deviation in ln(k): 0.43121712987894956""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 2.445151611974016 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O +Total Standard Deviation in ln(k): 0.43121712987894956 """, ) entry( index = 119, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(209.849,'m^3/(mol*s)'), n=1.2433, w0=(591250,'J/mol'), E0=(59125,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5787018105298811, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 1.4540246495725655"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O", + kinetics = ArrheniusBM(A=(119884,'m^3/(mol*s)'), n=0.793481, w0=(579750,'J/mol'), E0=(76821.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.13451436586717408, var=0.7097248998690975, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O + Total Standard Deviation in ln(k): 2.02686830694364"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 1.4540246495725655""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O +Total Standard Deviation in ln(k): 2.02686830694364""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 1.4540246495725655 +BM rule fitted to 6 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O +Total Standard Deviation in ln(k): 2.02686830694364 """, ) entry( index = 120, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C", - kinetics = ArrheniusBM(A=(3.01e+07,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C", + kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(557500,'J/mol'), E0=(55750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_1R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 121, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(500,'m^3/(mol*s)'), n=1.5, w0=(590000,'J/mol'), E0=(59000,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C", + kinetics = ArrheniusBM(A=(7796.49,'m^3/(mol*s)'), n=1.06688, w0=(608000,'J/mol'), E0=(60800,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4478648794535599, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C + Total Standard Deviation in ln(k): 1.1252886418431154"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 1.1252886418431154""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 1.1252886418431154 """, ) entry( index = 122, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", - kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(577500,'J/mol'), E0=(57750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_4N-u1", + kinetics = ArrheniusBM(A=(7.49208e-08,'m^3/(mol*s)'), n=4.04714, w0=(625500,'J/mol'), E0=(58689.6,'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_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_4N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_4N-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_4N-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_4N-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 123, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(4747.78,'m^3/(mol*s)'), n=1.1268, w0=(573833,'J/mol'), E0=(53979.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.015461369399676534, var=0.5264999263267074, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C - Total Standard Deviation in ln(k): 1.4934897420245925"""), + label = "Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_N-4N-u1", + kinetics = ArrheniusBM(A=(2.884e-08,'m^3/(mol*s)'), n=3.73641, w0=(625500,'J/mol'), E0=(72218.5,'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_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_N-4N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_N-4N-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 1.4934897420245925""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_N-4N-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 1.4934897420245925 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_2R!H->N_Sp-2N-1R!H_1R!H->O_N-4N-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 124, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", - kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(558500,'J/mol'), E0=(55850,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_5CO->C", + kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(598500,'J/mol'), E0=(17330.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_5CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_5CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_5CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_5CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 125, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + label = "Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_N-5CO->C", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(598500,'J/mol'), E0=(13374.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_N-5CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_N-5CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_N-5CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_4R->N_N-2R!H->N_1R!H->O_N-5R!H->N_N-5CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 126, - label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(20706.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R_Ext-4COS-R", + kinetics = ArrheniusBM(A=(3.47e+08,'m^3/(mol*s)'), n=-0.75, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R_Ext-4COS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R_Ext-4COS-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R_Ext-4COS-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_Ext-4COS-R_Ext-4COS-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 127, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C", - kinetics = ArrheniusBM(A=(4.90603e+06,'m^3/(mol*s)'), n=-0.235751, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0008697138710928922, var=0.39521319869048593, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C - Total Standard Deviation in ln(k): 1.2624816505233833"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C", + kinetics = ArrheniusBM(A=(7.09222e+06,'m^3/(mol*s)'), n=-1.82017e-08, w0=(655500,'J/mol'), E0=(18657.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03033922080218608, var=1.5693563328273934, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C + Total Standard Deviation in ln(k): 2.587640078867295"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C -Total Standard Deviation in ln(k): 1.2624816505233833""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C +Total Standard Deviation in ln(k): 2.587640078867295""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C -Total Standard Deviation in ln(k): 1.2624816505233833 +BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C +Total Standard Deviation in ln(k): 2.587640078867295 """, ) entry( index = 128, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C", - kinetics = ArrheniusBM(A=(241000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C", + kinetics = ArrheniusBM(A=(2.11547e+08,'m^3/(mol*s)'), n=-0.313028, w0=(679500,'J/mol'), E0=(76755.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.12167865343175763, var=0.6437215165799257, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C + Total Standard Deviation in ln(k): 1.914169472146607"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C +Total Standard Deviation in ln(k): 1.914169472146607""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C +Total Standard Deviation in ln(k): 1.914169472146607 """, ) entry( index = 129, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C", - kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_2NO->O", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(635000,'J/mol'), E0=(6270.39,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 130, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C", - kinetics = ArrheniusBM(A=(772178,'m^3/(mol*s)'), n=0.0249446, w0=(537833,'J/mol'), E0=(23950.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5224495907336478, var=0.6251865196623992, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C',), comment="""BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C - Total Standard Deviation in ln(k): 2.8978061230720504"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_N-2NO->O", + kinetics = ArrheniusBM(A=(0.0294,'m^3/(mol*s)'), n=2.69, w0=(662000,'J/mol'), E0=(33464.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_N-2NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C -Total Standard Deviation in ln(k): 2.8978061230720504""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_N-2NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C -Total Standard Deviation in ln(k): 2.8978061230720504 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_N-2R!H->C_N-2NO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 131, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N", - kinetics = ArrheniusBM(A=(720,'m^3/(mol*s)'), n=1.5, w0=(576500,'J/mol'), E0=(57650,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_4COS->C", + kinetics = ArrheniusBM(A=(3.37e-12,'m^3/(mol*s)'), n=4.35, w0=(539000,'J/mol'), E0=(53900,'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_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_4COS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_4COS->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_4COS->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_4COS->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 132, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N", - kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=0, w0=(642000,'J/mol'), E0=(64200,'J/mol'), Tmin=(300,'K'), Tmax=(1000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C", + kinetics = ArrheniusBM(A=(87.627,'m^3/(mol*s)'), n=1.43819, w0=(514250,'J/mol'), E0=(29804.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.017374686359450126, var=0.03974491286341071, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C + Total Standard Deviation in ln(k): 0.4433215062458953"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C +Total Standard Deviation in ln(k): 0.4433215062458953""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C +Total Standard Deviation in ln(k): 0.4433215062458953 """, ) entry( index = 133, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N", - kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O", + kinetics = ArrheniusBM(A=(11.4006,'m^3/(mol*s)'), n=1.91038, w0=(595400,'J/mol'), E0=(21798.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.02609482959117017, var=0.3875004658147189, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O + Total Standard Deviation in ln(k): 1.313503170250616"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O +Total Standard Deviation in ln(k): 1.313503170250616""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O +Total Standard Deviation in ln(k): 1.313503170250616 """, ) entry( index = 134, - label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N", - kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(612000,'J/mol'), E0=(63724.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O", + kinetics = ArrheniusBM(A=(13673.4,'m^3/(mol*s)'), n=0.570768, w0=(536529,'J/mol'), E0=(19688,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8546417106109898, var=7.071800778864522, Tref=1000.0, N=34, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O',), comment="""BM rule fitted to 34 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O + Total Standard Deviation in ln(k): 7.4785044349428125"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 34 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O +Total Standard Deviation in ln(k): 7.4785044349428125""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 34 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O +Total Standard Deviation in ln(k): 7.4785044349428125 """, ) entry( index = 135, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C", - kinetics = ArrheniusBM(A=(3.01e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=-1.94626e-08, w0=(563000,'J/mol'), E0=(19905.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.9622744622417605e-09, var=1.6745141564148134e-17, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R + Total Standard Deviation in ln(k): 1.3133879754506031e-08"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R +Total Standard Deviation in ln(k): 1.3133879754506031e-08""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R +Total Standard Deviation in ln(k): 1.3133879754506031e-08 """, ) entry( index = 136, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.81e+08,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(56853,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(10974.5,'m^3/(mol*s)'), n=7.68845e-08, w0=(563000,'J/mol'), E0=(19802.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.2290956255676566e-17, var=0.06917824979652494, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-1C-R + Total Standard Deviation in ln(k): 0.5272805777722495"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 0.5272805777722495""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 0.5272805777722495 """, ) entry( index = 137, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R", - kinetics = ArrheniusBM(A=(2.85561e+07,'m^3/(mol*s)'), n=-0.375, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.305460834090209e-17, var=0.06912283083491383, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - Total Standard Deviation in ln(k): 0.5270693322083513"""), + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_2NO->O", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(601500,'J/mol'), E0=(75336.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_2NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -Total Standard Deviation in ln(k): 0.5270693322083513""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_2NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -Total Standard Deviation in ln(k): 0.5270693322083513 +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_2NO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 138, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(56999.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + label = "Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_N-2NO->O", + kinetics = ArrheniusBM(A=(0.82,'m^3/(mol*s)'), n=1.87, w0=(524000,'J/mol'), E0=(52400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_N-4R->N_4CHOS->C_N-2R!H->C_N-1R!H->C_2NO-u1_N-1NO->O_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 139, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C", - kinetics = ArrheniusBM(A=(5.1898e+06,'m^3/(mol*s)'), n=-3.43792e-07, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.4852771291652849e-07, var=1.4637540075814492, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C - Total Standard Deviation in ln(k): 2.4254431787653163"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_Sp-2C-1N", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(577500,'J/mol'), E0=(57750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_Sp-2C-1N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_Sp-2C-1N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C -Total Standard Deviation in ln(k): 2.4254431787653163""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C -Total Standard Deviation in ln(k): 2.4254431787653163 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 140, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C", - kinetics = ArrheniusBM(A=(2.63176e+08,'m^3/(mol*s)'), n=-0.401293, w0=(679500,'J/mol'), E0=(37186.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1741100101612896, var=4.186068487337028, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C - Total Standard Deviation in ln(k): 7.051689842241445"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_N-Sp-2C-1N", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(558500,'J/mol'), E0=(55850,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_N-Sp-2C-1N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_N-Sp-2C-1N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C -Total Standard Deviation in ln(k): 7.051689842241445""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_N-Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C -Total Standard Deviation in ln(k): 7.051689842241445 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_1R!H->N_N-Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 141, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N", - kinetics = ArrheniusBM(A=(0.0294,'m^3/(mol*s)'), n=2.69, w0=(662000,'J/mol'), E0=(33464.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_1CO->C", + kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_1CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_1CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_1CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_1CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 142, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N", - kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(635000,'J/mol'), E0=(6270.39,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_N-1CO->C", + kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_N-1CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_N-1CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_N-1CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_2R!H->C_N-1R!H->N_N-1CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 143, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R", - kinetics = ArrheniusBM(A=(1.76809e+09,'m^3/(mol*s)'), n=-0.613668, w0=(598500,'J/mol'), E0=(43328.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.47302926670052275, var=7.002677954598716, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R - Total Standard Deviation in ln(k): 6.493560675869729"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_1R!H->C", + kinetics = ArrheniusBM(A=(3.6,'m^3/(mol*s)'), n=2, w0=(590000,'J/mol'), E0=(59000,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_1R!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->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R -Total Standard Deviation in ln(k): 6.493560675869729""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R -Total Standard Deviation in ln(k): 6.493560675869729 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 144, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N", - kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(625500,'J/mol'), E0=(51859.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C", + kinetics = ArrheniusBM(A=(211.933,'m^3/(mol*s)'), n=1.42089, w0=(595875,'J/mol'), E0=(59587.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05487466192466684, var=0.2135346724240081, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C + Total Standard Deviation in ln(k): 1.0642603451673014"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 1.0642603451673014""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 1.0642603451673014 """, ) entry( index = 145, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N", - kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(598500,'J/mol'), E0=(35268.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_Ext-2NO-R", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_Ext-2NO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_Ext-2NO-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_Ext-2NO-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_Ext-2NO-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 146, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(55.3682,'m^3/(mol*s)'), n=1.72068, w0=(573833,'J/mol'), E0=(26330,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16555948575625073, var=0.14398858117357702, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 1.1766919183137672"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_1R!H->C", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_1R!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->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 1.1766919183137672""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 1.1766919183137672 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 147, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(27.368,'m^3/(mol*s)'), n=1.71766, w0=(627750,'J/mol'), E0=(62775,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8809875394276374, var=0.011502560091510204, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 2.4285443457657907"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_N-1R!H->C", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_N-1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_N-1R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 2.4285443457657907""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 2.4285443457657907 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_N-Sp-2NO-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 148, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(7.23e+06,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(92345.7,'J/mol'), Tmin=(700,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_1CN->C", + kinetics = ArrheniusBM(A=(500,'m^3/(mol*s)'), n=1.5, w0=(590000,'J/mol'), E0=(59000,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_1CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_1CN->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_1CN->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_1CN->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 149, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS", - kinetics = ArrheniusBM(A=(587946,'m^3/(mol*s)'), n=-0.248363, w0=(618000,'J/mol'), E0=(21389.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.394125347182226, var=15.830042173788614, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS - Total Standard Deviation in ln(k): 11.479064056591858"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C", + kinetics = ArrheniusBM(A=(4919.75,'m^3/(mol*s)'), n=1.14078, w0=(574750,'J/mol'), E0=(55918.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014663380331153596, var=0.27208609719602533, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C + Total Standard Deviation in ln(k): 1.08255002480332"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 11.479064056591858""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C +Total Standard Deviation in ln(k): 1.08255002480332""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS -Total Standard Deviation in ln(k): 11.479064056591858 +BM rule fitted to 4 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C +Total Standard Deviation in ln(k): 1.08255002480332 """, ) entry( index = 150, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C", - kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_1CN->C", + kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_1CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_1CN->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_1CN->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_1CN->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 151, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(3.6,'m^3/(mol*s)'), n=2, w0=(590000,'J/mol'), E0=(59000,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C", + kinetics = ArrheniusBM(A=(5522.51,'m^3/(mol*s)'), n=1.06688, w0=(621500,'J/mol'), E0=(62150,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4478648794535599, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C + Total Standard Deviation in ln(k): 1.1252886418431154"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C +Total Standard Deviation in ln(k): 1.1252886418431154""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C +Total Standard Deviation in ln(k): 1.1252886418431154 """, ) entry( index = 152, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N", - kinetics = ArrheniusBM(A=(467.561,'m^3/(mol*s)'), n=1.27907, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5988305691570074, var=0.9609060278364029, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N - Total Standard Deviation in ln(k): 3.469757305105129"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_2R!H->C", + kinetics = ArrheniusBM(A=(2e+07,'m^3/(mol*s)'), n=0, w0=(666000,'J/mol'), E0=(66600,'J/mol'), Tmin=(295,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N -Total Standard Deviation in ln(k): 3.469757305105129""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N -Total Standard Deviation in ln(k): 3.469757305105129 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 153, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N", - kinetics = ArrheniusBM(A=(661.23,'m^3/(mol*s)'), n=1.27907, w0=(601500,'J/mol'), E0=(60150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5988305691570073, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N - Total Standard Deviation in ln(k): 1.5045994199924806"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_N-2R!H->C", + kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(648500,'J/mol'), E0=(59319.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N -Total Standard Deviation in ln(k): 1.5045994199924806""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N -Total Standard Deviation in ln(k): 1.5045994199924806 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 154, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", - kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(558500,'J/mol'), E0=(55850,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C", + kinetics = ArrheniusBM(A=(23739.9,'m^3/(mol*s)'), n=1.06417, w0=(589333,'J/mol'), E0=(58933.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4757799687165822, var=4.841357739016837, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C + Total Standard Deviation in ln(k): 8.119025613270948"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C +Total Standard Deviation in ln(k): 8.119025613270948""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C +Total Standard Deviation in ln(k): 8.119025613270948 """, ) entry( index = 155, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C", + kinetics = ArrheniusBM(A=(841.375,'m^3/(mol*s)'), n=1.39007, w0=(570167,'J/mol'), E0=(60295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.01764788437096908, var=0.7683247228970326, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C + Total Standard Deviation in ln(k): 1.8015745915808237"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C +Total Standard Deviation in ln(k): 1.8015745915808237""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C +Total Standard Deviation in ln(k): 1.8015745915808237 """, ) entry( index = 156, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S", - kinetics = ArrheniusBM(A=(979000,'m^3/(mol*s)'), n=0, w0=(537500,'J/mol'), E0=(38210.6,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C", + kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(545000,'J/mol'), E0=(54500,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 157, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S", - kinetics = ArrheniusBM(A=(363.33,'m^3/(mol*s)'), n=1.26517, w0=(549438,'J/mol'), E0=(41379.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1533575328403071, var=0.10389045665815419, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S - Total Standard Deviation in ln(k): 1.031487497319548"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(671000,'J/mol'), E0=(67100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S -Total Standard Deviation in ln(k): 1.031487497319548""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S -Total Standard Deviation in ln(k): 1.031487497319548 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 158, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C", - kinetics = ArrheniusBM(A=(460.84,'m^3/(mol*s)'), n=1.19515, w0=(552500,'J/mol'), E0=(55250,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1546561267678964, var=0.37853885495848577, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C - Total Standard Deviation in ln(k): 1.6220067411055652"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(56999.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C -Total Standard Deviation in ln(k): 1.6220067411055652""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C -Total Standard Deviation in ln(k): 1.6220067411055652 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 159, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C", - kinetics = ArrheniusBM(A=(0.81,'m^3/(mol*s)'), n=1.87, w0=(547000,'J/mol'), E0=(54700,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C", + kinetics = ArrheniusBM(A=(3.40826e+06,'m^3/(mol*s)'), n=-2.28069e-07, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9609060278364027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C + Total Standard Deviation in ln(k): 1.9651578851126479"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C +Total Standard Deviation in ln(k): 1.9651578851126479""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C +Total Standard Deviation in ln(k): 1.9651578851126479 """, ) entry( index = 160, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C", - kinetics = ArrheniusBM(A=(69.6524,'m^3/(mol*s)'), n=1.34293, w0=(544000,'J/mol'), E0=(54400,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.43780050013999694, var=0.5999111817527254, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C - Total Standard Deviation in ln(k): 2.6527474307051118"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_N-Sp-5R!H-4C", + kinetics = ArrheniusBM(A=(1.20333e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_N-Sp-5R!H-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_N-Sp-5R!H-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C -Total Standard Deviation in ln(k): 2.6527474307051118""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_N-Sp-5R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C -Total Standard Deviation in ln(k): 2.6527474307051118 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_N-Sp-5R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 161, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(0.725143,'m^3/(mol*s)'), n=1.93933, w0=(549833,'J/mol'), E0=(76446.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008417366290780803, var=1.809976781745819, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C - Total Standard Deviation in ln(k): 2.718227067151954"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_5R!H->C", + kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_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->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 2.718227067151954""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C -Total Standard Deviation in ln(k): 2.718227067151954 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 162, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N", - kinetics = ArrheniusBM(A=(207.556,'m^3/(mol*s)'), n=1.2433, w0=(511500,'J/mol'), E0=(51150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5787018105298811, var=3.7227133182354435, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N - Total Standard Deviation in ln(k): 5.322027504076752"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(55695.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N -Total Standard Deviation in ln(k): 5.322027504076752""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N -Total Standard Deviation in ln(k): 5.322027504076752 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_N-4COS->C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 163, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N", - kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(589000,'J/mol'), E0=(45404.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_1CNS->C", + kinetics = ArrheniusBM(A=(644,'m^3/(mol*s)'), n=1.19, w0=(515000,'J/mol'), E0=(39525.8,'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_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_1CNS->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_1CNS->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_1CNS->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 164, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C", - kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_N-1CNS->C", + kinetics = ArrheniusBM(A=(644,'m^3/(mol*s)'), n=1.19, w0=(513500,'J/mol'), E0=(42507.8,'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_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_N-1CNS->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_N-1CNS->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_5COS->S_N-4COS->C_N-1CNS->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 165, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C", - kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(648000,'J/mol'), E0=(64800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(15.137,'m^3/(mol*s)'), n=1.91136, w0=(573833,'J/mol'), E0=(21511.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03872283658228287, var=0.003687235162771551, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 0.2190263021681399"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 0.2190263021681399""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 0.2190263021681399 """, ) entry( index = 166, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1", - kinetics = ArrheniusBM(A=(400.418,'m^3/(mol*s)'), n=1.43269, w0=(586750,'J/mol'), E0=(45173.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.23284945485790864, var=0.6476388655306268, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1 - Total Standard Deviation in ln(k): 2.1983797414238784"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(7.45181,'m^3/(mol*s)'), n=1.90892, w0=(627750,'J/mol'), E0=(62775,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8809875394276374, var=0.011502560091510204, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 2.4285443457657907"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1 -Total Standard Deviation in ln(k): 2.1983797414238784""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 2.4285443457657907""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1 -Total Standard Deviation in ln(k): 2.1983797414238784 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 2.4285443457657907 """, ) entry( index = 167, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1", - kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R", + kinetics = ArrheniusBM(A=(10435.5,'m^3/(mol*s)'), n=0.604115, w0=(533150,'J/mol'), E0=(-3821.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.289440655341603, var=19.698731228461046, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R',), comment="""BM rule fitted to 10 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R + Total Standard Deviation in ln(k): 14.650029815189617"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R +Total Standard Deviation in ln(k): 14.650029815189617""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R +Total Standard Deviation in ln(k): 14.650029815189617 """, ) entry( index = 168, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(5.25814e+07,'m^3/(mol*s)'), n=-0.55, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=3.5036392791388526, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - Total Standard Deviation in ln(k): 3.7524652808647927"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS", + kinetics = ArrheniusBM(A=(5.08215e+06,'m^3/(mol*s)'), n=-2.156e-08, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.8487835248037475e-08, var=0.19740695447292192, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS + Total Standard Deviation in ln(k): 0.8907139134007048"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 3.7524652808647927""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS +Total Standard Deviation in ln(k): 0.8907139134007048""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 3.7524652808647927 +BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS +Total Standard Deviation in ln(k): 0.8907139134007048 """, ) entry( index = 169, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R", - kinetics = ArrheniusBM(A=(783000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS", + kinetics = ArrheniusBM(A=(384095,'m^3/(mol*s)'), n=0.135638, w0=(537786,'J/mol'), E0=(63874.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.058598163214847246, var=1.4410358277500281, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS',), comment="""BM rule fitted to 21 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS + Total Standard Deviation in ln(k): 2.5537787366263016"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 21 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS +Total Standard Deviation in ln(k): 2.5537787366263016""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 21 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS +Total Standard Deviation in ln(k): 2.5537787366263016 """, ) entry( index = 170, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C", - kinetics = ArrheniusBM(A=(843000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=5.24452e-08, w0=(563000,'J/mol'), E0=(21124.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 0.0"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 0.0""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 0.0 """, ) entry( index = 171, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C", - kinetics = ArrheniusBM(A=(843000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_1NO->O", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(662000,'J/mol'), E0=(66200,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_1NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_1NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_1NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 172, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C", - kinetics = ArrheniusBM(A=(773968,'m^3/(mol*s)'), n=0.0250683, w0=(537688,'J/mol'), E0=(22302.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6712802518990716, var=0.8880216259988452, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C - Total Standard Deviation in ln(k): 3.5757938816348322"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O", + kinetics = ArrheniusBM(A=(200.038,'m^3/(mol*s)'), n=1.42089, w0=(573833,'J/mol'), E0=(57383.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.054874661098006025, var=0.36033975866889256, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O + Total Standard Deviation in ln(k): 1.3412845505876048"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C -Total Standard Deviation in ln(k): 3.5757938816348322""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O +Total Standard Deviation in ln(k): 1.3412845505876048""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C -Total Standard Deviation in ln(k): 3.5757938816348322 +BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O +Total Standard Deviation in ln(k): 1.3412845505876048 """, ) entry( index = 173, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C", - kinetics = ArrheniusBM(A=(482000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_2R!H->C", + kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(577500,'J/mol'), E0=(57750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 174, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R", - kinetics = ArrheniusBM(A=(3.47e+08,'m^3/(mol*s)'), n=-0.75, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(2694.35,'m^3/(mol*s)'), n=1.20848, w0=(573833,'J/mol'), E0=(53393.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.013509522983567904, var=0.5468798206070957, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C + Total Standard Deviation in ln(k): 1.5164716418839155"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 1.5164716418839155""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 1.5164716418839155 """, ) entry( index = 175, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C", - kinetics = ArrheniusBM(A=(3.40826e+06,'m^3/(mol*s)'), n=-1.95659e-07, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9609060278364027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C - Total Standard Deviation in ln(k): 1.9651578851126479"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_2R!H->C", + kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(558500,'J/mol'), E0=(55850,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C -Total Standard Deviation in ln(k): 1.9651578851126479""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C -Total Standard Deviation in ln(k): 1.9651578851126479 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 176, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C", - kinetics = ArrheniusBM(A=(1.20333e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_N-Sp-2R!H-1CN_N-1CN->C_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 177, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0", - kinetics = ArrheniusBM(A=(2.78282e+08,'m^3/(mol*s)'), n=-0.359057, w0=(679500,'J/mol'), E0=(75512.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12167865343175763, var=0.6437215165799257, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0 - Total Standard Deviation in ln(k): 1.914169472146607"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_2R!H->C", + kinetics = ArrheniusBM(A=(3.61e+06,'m^3/(mol*s)'), n=0, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0 -Total Standard Deviation in ln(k): 1.914169472146607""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0 -Total Standard Deviation in ln(k): 1.914169472146607 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 178, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0", - kinetics = ArrheniusBM(A=(5.7209e+06,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(20296,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(23588.5,'m^3/(mol*s)'), n=1.06552, w0=(609250,'J/mol'), E0=(60925,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6761713695632989, var=0.41113237262952895, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C + Total Standard Deviation in ln(k): 2.984351249045606"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 2.984351249045606""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 2.984351249045606 """, ) entry( index = 179, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N", - kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(598500,'J/mol'), E0=(24711.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_2R!H->C", + kinetics = ArrheniusBM(A=(400,'m^3/(mol*s)'), n=1.5, w0=(564000,'J/mol'), E0=(56400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 180, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N", - kinetics = ArrheniusBM(A=(39.3893,'m^3/(mol*s)'), n=1.71766, w0=(598500,'J/mol'), E0=(7731.75,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8611054555760191, var=1.2141850405896415, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N - Total Standard Deviation in ln(k): 4.372600429820919"""), + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(33.4541,'m^3/(mol*s)'), n=1.78536, w0=(573250,'J/mol'), E0=(50750.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20147811603791788, var=0.27148248712845674, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C + Total Standard Deviation in ln(k): 1.5507732128102802"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N -Total Standard Deviation in ln(k): 4.372600429820919""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 1.5507732128102802""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N -Total Standard Deviation in ln(k): 4.372600429820919 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 1.5507732128102802 """, ) entry( index = 181, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N", - kinetics = ArrheniusBM(A=(55.3682,'m^3/(mol*s)'), n=1.72068, w0=(548000,'J/mol'), E0=(41967.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0426036023134155, var=0.11276809873671895, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N - Total Standard Deviation in ln(k): 3.2928163591177713"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_5R!H->C", + kinetics = ArrheniusBM(A=(2.41e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N -Total Standard Deviation in ln(k): 3.2928163591177713""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N -Total Standard Deviation in ln(k): 3.2928163591177713 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 182, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N", - kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(625500,'J/mol'), E0=(26705.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_N-5R!H->C", + kinetics = ArrheniusBM(A=(4.82e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_1R!H->O_N-Sp-5R!H=4CCOOSS_2R!H->C_4COS->C_Sp-5R!H-4C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 183, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C", - kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_2R!H->O", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(625500,'J/mol'), E0=(26705.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_2R!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->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_2R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_2R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 184, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C", - kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O", + kinetics = ArrheniusBM(A=(15.137,'m^3/(mol*s)'), n=1.91136, w0=(548000,'J/mol'), E0=(31955.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0426036023134155, var=0.11276809873671895, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O + Total Standard Deviation in ln(k): 3.2928163591177713"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O +Total Standard Deviation in ln(k): 3.2928163591177713""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O +Total Standard Deviation in ln(k): 3.2928163591177713 """, ) entry( index = 185, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C", - kinetics = ArrheniusBM(A=(2.6e+09,'m^3/(mol*s)'), n=-1.26, w0=(551500,'J/mol'), E0=(34913.7,'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->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_1CNS->C", + kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_1CNS->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_1CNS->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_1CNS->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 186, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C", - kinetics = ArrheniusBM(A=(1.2e+06,'m^3/(mol*s)'), n=-0.34, w0=(684500,'J/mol'), E0=(61174.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_N-1CNS->C", + kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_N-1CNS->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_N-1CNS->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_N-Sp-2R!H-1CNS_N-1CNS->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 187, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1", - kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C", + kinetics = ArrheniusBM(A=(9955.74,'m^3/(mol*s)'), n=0.610082, w0=(526062,'J/mol'), E0=(-5161.94,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.764633640188899, var=24.53328009536312, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C + Total Standard Deviation in ln(k): 16.875985278658277"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C +Total Standard Deviation in ln(k): 16.875985278658277""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C +Total Standard Deviation in ln(k): 16.875985278658277 """, ) entry( index = 188, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1", - kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C", + kinetics = ArrheniusBM(A=(1.7641e+06,'m^3/(mol*s)'), n=-0.0462319, w0=(561500,'J/mol'), E0=(17554.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2144940523654643, var=1.5169644222011907, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C + Total Standard Deviation in ln(k): 3.008063935012343"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C +Total Standard Deviation in ln(k): 3.008063935012343""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C +Total Standard Deviation in ln(k): 3.008063935012343 """, ) entry( index = 189, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C", - kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(577500,'J/mol'), E0=(57750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=-5.78148e-08, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R + Total Standard Deviation in ln(k): 0.0"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R +Total Standard Deviation in ln(k): 0.0""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R +Total Standard Deviation in ln(k): 0.0 """, ) entry( index = 190, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C", - kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(625500,'J/mol'), E0=(55947.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(341158,'m^3/(mol*s)'), n=0.159319, w0=(537400,'J/mol'), E0=(72316.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.012764658041212053, var=1.78304604151697, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R',), comment="""BM rule fitted to 15 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R + Total Standard Deviation in ln(k): 2.709009730904846"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R +Total Standard Deviation in ln(k): 2.709009730904846""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 15 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R +Total Standard Deviation in ln(k): 2.709009730904846 """, ) entry( index = 191, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O", - kinetics = ArrheniusBM(A=(334.46,'m^3/(mol*s)'), n=1.27744, w0=(593500,'J/mol'), E0=(32251.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2786278929612721, var=0.671686074395935, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O - Total Standard Deviation in ln(k): 2.3430799122511208"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C", + kinetics = ArrheniusBM(A=(1.44938e+08,'m^3/(mol*s)'), n=-0.656672, w0=(538700,'J/mol'), E0=(51750,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.015100791888068623, var=0.06882506933829433, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C + Total Standard Deviation in ln(k): 0.5638745627724189"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O -Total Standard Deviation in ln(k): 2.3430799122511208""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C +Total Standard Deviation in ln(k): 0.5638745627724189""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O -Total Standard Deviation in ln(k): 2.3430799122511208 +BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C +Total Standard Deviation in ln(k): 0.5638745627724189 """, ) entry( index = 192, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O", - kinetics = ArrheniusBM(A=(1.47985e+07,'m^3/(mol*s)'), n=-0.311932, w0=(534750,'J/mol'), E0=(37491,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14761419944759951, var=0.2702865095049491, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O - Total Standard Deviation in ln(k): 1.4131333979764096"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_N-5CO->C", + kinetics = ArrheniusBM(A=(2.89e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_N-5CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_N-5CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O -Total Standard Deviation in ln(k): 1.4131333979764096""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_N-5CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O -Total Standard Deviation in ln(k): 1.4131333979764096 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_N-5CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 193, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C", - kinetics = ArrheniusBM(A=(2.19e+08,'m^3/(mol*s)'), n=-0.68, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C + label = "Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(20706.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_N-5R!H-u0_1R!H->C_Sp-2R!H-1C_Ext-1C-R_Sp-6R!H-1C_Ext-6R!H-R_Ext-1C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 194, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C", - kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=1.87, w0=(566000,'J/mol'), E0=(56600,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_2NO->O", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(625500,'J/mol'), E0=(55947.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 195, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N", - kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(553500,'J/mol'), E0=(55350,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O", + kinetics = ArrheniusBM(A=(178.214,'m^3/(mol*s)'), n=1.42089, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5988305691570074, var=0.9609060278364029, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O + Total Standard Deviation in ln(k): 3.469757305105129"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O +Total Standard Deviation in ln(k): 3.469757305105129""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O +Total Standard Deviation in ln(k): 3.469757305105129 """, ) entry( index = 196, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N", - kinetics = ArrheniusBM(A=(0.82,'m^3/(mol*s)'), n=1.87, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1", + kinetics = ArrheniusBM(A=(323.865,'m^3/(mol*s)'), n=1.46107, w0=(586750,'J/mol'), E0=(42728,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.23284945485790864, var=0.6476388655306268, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1 + Total Standard Deviation in ln(k): 2.1983797414238784"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1 +Total Standard Deviation in ln(k): 2.1983797414238784""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1 +Total Standard Deviation in ln(k): 2.1983797414238784 """, ) entry( index = 197, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1", - kinetics = ArrheniusBM(A=(1.9471e-05,'m^3/(mol*s)'), n=3.27783, w0=(562750,'J/mol'), E0=(48062.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8568478925825855, var=0.083327900484, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1 - Total Standard Deviation in ln(k): 2.73158245570468"""), + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_N-2NO-u1", + kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_N-2NO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_N-2NO-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1 -Total Standard Deviation in ln(k): 2.73158245570468""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_N-2NO-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1 -Total Standard Deviation in ln(k): 2.73158245570468 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_N-2NO-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 198, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1", - kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(524000,'J/mol'), E0=(52400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1 + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_2NO->O", + kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=0, w0=(642000,'J/mol'), E0=(64200,'J/mol'), Tmin=(300,'K'), Tmax=(1000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 199, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1", - kinetics = ArrheniusBM(A=(0.46,'m^3/(mol*s)'), n=1.94, w0=(511500,'J/mol'), E0=(51150,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->O", + kinetics = ArrheniusBM(A=(720,'m^3/(mol*s)'), n=1.5, w0=(576500,'J/mol'), E0=(57650,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 200, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1", - kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(511500,'J/mol'), E0=(51150,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->O", + kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(612000,'J/mol'), E0=(63724.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 201, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N", - kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N + label = "Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->O", + kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_N-4HO->O_2R!H-u1_Sp-2R!H-1R!H_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 202, - label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N", - kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(625500,'J/mol'), E0=(52128.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_2N-u1", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(548000,'J/mol'), E0=(39565.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_2N-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_2N-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_2N-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 203, - label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R", - kinetics = ArrheniusBM(A=(1.08e+08,'m^3/(mol*s)'), n=-0.75, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_N-2N-u1", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_N-2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_N-2N-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_N-2N-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_4COS->O_Sp-2R!H-1CNS_N-2R!H->O_N-2N-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 204, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing", - kinetics = ArrheniusBM(A=(0.000675,'m^3/(mol*s)'), n=2.7, w0=(483500,'J/mol'), E0=(35785.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_1CNS-inRing", + kinetics = ArrheniusBM(A=(0.000675,'m^3/(mol*s)'), n=2.7, w0=(483500,'J/mol'), E0=(35785.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_1CNS-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_1CNS-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_1CNS-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_1CNS-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 205, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing", - kinetics = ArrheniusBM(A=(6.31109e+06,'m^3/(mol*s)'), n=-0.199393, w0=(545429,'J/mol'), E0=(32200.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1700346401571909, var=0.5832966950308113, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing',), comment="""BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing - Total Standard Deviation in ln(k): 1.9583163355851787"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing", + kinetics = ArrheniusBM(A=(30.8823,'m^3/(mol*s)'), n=1.00723, w0=(532143,'J/mol'), E0=(46648.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.5699258349692005, var=26.071960456115825, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing',), comment="""BM rule fitted to 7 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing + Total Standard Deviation in ln(k): 16.693419611260254"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing -Total Standard Deviation in ln(k): 1.9583163355851787""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing +Total Standard Deviation in ln(k): 16.693419611260254""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing -Total Standard Deviation in ln(k): 1.9583163355851787 +BM rule fitted to 7 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing +Total Standard Deviation in ln(k): 16.693419611260254 """, ) entry( index = 206, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C", - kinetics = ArrheniusBM(A=(2.41e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C_Ext-4CS-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.94e+06,'m^3/(mol*s)'), n=0, w0=(561500,'J/mol'), E0=(36677.6,'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_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C_Ext-4CS-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C_Ext-4CS-R_Ext-7R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C_Ext-4CS-R_Ext-7R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_N-2R!H->C_Ext-4CS-R_Ext-7R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 207, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C", - kinetics = ArrheniusBM(A=(4.82e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Ext-1CNS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 208, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C", - kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS", + kinetics = ArrheniusBM(A=(4.77012e+06,'m^3/(mol*s)'), n=-0.224333, w0=(536818,'J/mol'), E0=(53681.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0023056595278611387, var=0.734016272845928, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS',), comment="""BM rule fitted to 11 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS + Total Standard Deviation in ln(k): 1.7233448731964514"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS +Total Standard Deviation in ln(k): 1.7233448731964514""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS +Total Standard Deviation in ln(k): 1.7233448731964514 """, ) entry( index = 209, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(55695.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS", + kinetics = ArrheniusBM(A=(0.000269656,'m^3/(mol*s)'), n=2.91991, w0=(539000,'J/mol'), E0=(23511.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2766789743656475, var=3.675346905285673, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS + Total Standard Deviation in ln(k): 4.538489869419958"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS +Total Standard Deviation in ln(k): 4.538489869419958""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS +Total Standard Deviation in ln(k): 4.538489869419958 """, ) entry( index = 210, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(598500,'J/mol'), E0=(17330.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C", + kinetics = ArrheniusBM(A=(2.14316e+08,'m^3/(mol*s)'), n=-0.7125, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-5.1701254570353375e-11, var=0.09039604166475083, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C + Total Standard Deviation in ln(k): 0.6027423351607799"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C +Total Standard Deviation in ln(k): 0.6027423351607799""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C +Total Standard Deviation in ln(k): 0.6027423351607799 """, ) entry( index = 211, - label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(598500,'J/mol'), E0=(13374.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(979000,'m^3/(mol*s)'), n=0, w0=(537500,'J/mol'), E0=(38210.6,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 212, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1", - kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(548000,'J/mol'), E0=(39565.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_2N-u1", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_2N-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_2N-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_2N-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 213, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1", - kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_N-2N-u1", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_N-2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_N-2N-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_N-2N-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_4O-u1_N-2R!H->C_Sp-2NO-1R!H_N-1R!H->C_N-1NO->O_N-2NO->O_N-2N-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 214, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C", - kinetics = ArrheniusBM(A=(2.89e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_2NO->O", + kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(625500,'J/mol'), E0=(52128.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 215, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C", - kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(648000,'J/mol'), E0=(54170.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + label = "Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_N-2NO->O", + kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +BM rule fitted to 1 training reactions at node Root_N-4R->N_N-4CHOS->C_4HO->O_N-4O-u1_N-1R!H->O_Sp-2R!H-1CN_N-1CN->C_N-2R!H->C_2NO-u1_N-2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 216, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS", - kinetics = ArrheniusBM(A=(1.05319e+07,'m^3/(mol*s)'), n=-0.250519, w0=(533900,'J/mol'), E0=(39536.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1636050951277374, var=0.25119831907169365, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS - Total Standard Deviation in ln(k): 1.4158350573264697"""), + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-2C-R", + kinetics = ArrheniusBM(A=(50000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(26972.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS -Total Standard Deviation in ln(k): 1.4158350573264697""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS -Total Standard Deviation in ln(k): 1.4158350573264697 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 217, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS", - kinetics = ArrheniusBM(A=(1.52e+08,'m^3/(mol*s)'), n=-0.7, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(2883.87,'m^3/(mol*s)'), n=0.430865, w0=(529400,'J/mol'), E0=(74637.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.853732040419501, var=23.748651972108167, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R + Total Standard Deviation in ln(k): 16.9397739953667"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R +Total Standard Deviation in ln(k): 16.9397739953667""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R +Total Standard Deviation in ln(k): 16.9397739953667 +""", +) + +entry( + index = 218, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C", + kinetics = ArrheniusBM(A=(8.57423e+06,'m^3/(mol*s)'), n=-0.274184, w0=(536333,'J/mol'), E0=(53633.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.002818027022280064, var=0.4646994076753968, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C',), comment="""BM rule fitted to 9 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C + Total Standard Deviation in ln(k): 1.373685606859153"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C +Total Standard Deviation in ln(k): 1.373685606859153""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C +Total Standard Deviation in ln(k): 1.373685606859153 +""", +) + +entry( + index = 219, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C", + kinetics = ArrheniusBM(A=(340826,'m^3/(mol*s)'), n=-2.03079e-07, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9609060278364027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C + Total Standard Deviation in ln(k): 1.9651578851126479"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C +Total Standard Deviation in ln(k): 1.9651578851126479""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C +Total Standard Deviation in ln(k): 1.9651578851126479 +""", +) + +entry( + index = 220, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R", + kinetics = ArrheniusBM(A=(0.000740847,'m^3/(mol*s)'), n=2.91991, w0=(539000,'J/mol'), E0=(35253.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004220313209984355, var=8.94173911161422, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R + Total Standard Deviation in ln(k): 6.005311154003196"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R +Total Standard Deviation in ln(k): 6.005311154003196""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R +Total Standard Deviation in ln(k): 6.005311154003196 +""", +) + +entry( + index = 221, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Sp-5CO-4CCOS", + kinetics = ArrheniusBM(A=(964000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(92497.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Sp-5CO-4CCOS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Sp-5CO-4CCOS Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Sp-5CO-4CCOS Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Sp-5CO-4CCOS Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 218, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N", - kinetics = ArrheniusBM(A=(0.82,'m^3/(mol*s)'), n=1.87, w0=(524000,'J/mol'), E0=(52400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N + index = 222, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_N-Sp-5CO-4CCOS", + kinetics = ArrheniusBM(A=(2.41e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_N-Sp-5CO-4CCOS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_N-Sp-5CO-4CCOS Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_N-Sp-5CO-4CCOS Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_N-Sp-5CO-4CCOS Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 219, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N", - kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(601500,'J/mol'), E0=(75336.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N + index = 223, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS", + kinetics = ArrheniusBM(A=(2.40321e+08,'m^3/(mol*s)'), n=-0.716667, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-8.959354181955872e-11, var=0.07236419854681579, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS + Total Standard Deviation in ln(k): 0.5392856545722735"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS +Total Standard Deviation in ln(k): 0.5392856545722735""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS +Total Standard Deviation in ln(k): 0.5392856545722735 +""", +) + +entry( + index = 224, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_N-Sp-5C-4CS", + kinetics = ArrheniusBM(A=(1.52e+08,'m^3/(mol*s)'), n=-0.7, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_N-Sp-5C-4CS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_N-Sp-5C-4CS Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_N-Sp-5C-4CS Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_N-Sp-5C-4CS Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 220, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R", - kinetics = ArrheniusBM(A=(2.36058e+07,'m^3/(mol*s)'), n=-0.372184, w0=(550250,'J/mol'), E0=(35580.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.25457934710988045, var=1.6100541888330673, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R - Total Standard Deviation in ln(k): 3.1834130560690546"""), + index = 225, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(2.92174e+06,'m^3/(mol*s)'), n=-0.165461, w0=(527000,'J/mol'), E0=(52700,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17109444833057352, var=0.012736500736547286, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R + Total Standard Deviation in ln(k): 0.6561321436322961"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R -Total Standard Deviation in ln(k): 3.1834130560690546""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R +Total Standard Deviation in ln(k): 0.6561321436322961""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R -Total Standard Deviation in ln(k): 3.1834130560690546 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R +Total Standard Deviation in ln(k): 0.6561321436322961 """, ) entry( - index = 221, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C", - kinetics = ArrheniusBM(A=(1.97085e+06,'m^3/(mol*s)'), n=-0.0393785, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0327092327690802, var=0.00213978781668374, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C - Total Standard Deviation in ln(k): 0.1749187175813773"""), + index = 226, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS", + kinetics = ArrheniusBM(A=(2.68198,'m^3/(mol*s)'), n=1.27037, w0=(527000,'J/mol'), E0=(52700,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.189097793822231, var=67.87381372743074, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS + Total Standard Deviation in ln(k): 27.041494607627474"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -Total Standard Deviation in ln(k): 0.1749187175813773""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS +Total Standard Deviation in ln(k): 27.041494607627474""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -Total Standard Deviation in ln(k): 0.1749187175813773 +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS +Total Standard Deviation in ln(k): 27.041494607627474 """, ) entry( - index = 222, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C", - kinetics = ArrheniusBM(A=(1.21e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + index = 227, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_N-Sp-7R!H-1CNS", + kinetics = ArrheniusBM(A=(84300,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(76690.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_N-Sp-7R!H-1CNS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_N-Sp-7R!H-1CNS Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_N-Sp-7R!H-1CNS Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_N-Sp-7R!H-1CNS Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 223, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R", - kinetics = ArrheniusBM(A=(7.76827e+08,'m^3/(mol*s)'), n=-0.9, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0763652085225523e-17, var=0.04891149884417046, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + index = 228, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R", + kinetics = ArrheniusBM(A=(7.43976e+07,'m^3/(mol*s)'), n=-0.55, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.374285187524525e-09, var=1.3251618088368264, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R + Total Standard Deviation in ln(k): 2.307764272533085"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R +Total Standard Deviation in ln(k): 2.307764272533085""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R +Total Standard Deviation in ln(k): 2.307764272533085 +""", +) + +entry( + index = 229, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(1.67028e+06,'m^3/(mol*s)'), n=-0.0892194, w0=(531000,'J/mol'), E0=(53100,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008454082745427579, var=0.025812025329597206, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R + Total Standard Deviation in ln(k): 0.34332458300492497"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R +Total Standard Deviation in ln(k): 0.34332458300492497""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R +Total Standard Deviation in ln(k): 0.34332458300492497 +""", +) + +entry( + index = 230, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Sp-5C-4CS", + kinetics = ArrheniusBM(A=(1.45e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Sp-5C-4CS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Sp-5C-4CS + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Sp-5C-4CS +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Sp-5C-4CS +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 231, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_N-Sp-5C-4CS", + kinetics = ArrheniusBM(A=(1.21e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_N-Sp-5C-4CS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_N-Sp-5C-4CS + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_N-Sp-5C-4CS +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_N-Sp-5C-4CS +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 232, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(241000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C_Ext-1CNS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C_Ext-1CNS-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C_Ext-1CNS-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_N-5CO->C_Ext-1CNS-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 233, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R_Ext-4CS-R", + kinetics = ArrheniusBM(A=(2.89e+07,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(85952.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R_Ext-4CS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R_Ext-4CS-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R_Ext-4CS-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_N-Sp-6R!H-1CNS_Ext-4CS-R_Ext-4CS-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 234, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R", + kinetics = ArrheniusBM(A=(7.76827e+08,'m^3/(mol*s)'), n=-0.9, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0763652085225523e-17, var=0.04891149884417046, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R Total Standard Deviation in ln(k): 0.4433660913390881"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R Total Standard Deviation in ln(k): 0.4433660913390881""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R Total Standard Deviation in ln(k): 0.4433660913390881 """, ) entry( - index = 224, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C", - kinetics = ArrheniusBM(A=(3.11937e+07,'m^3/(mol*s)'), n=-0.389378, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.032709232769080235, var=0.0016076635746038646, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C - Total Standard Deviation in ln(k): 0.16256521857885725"""), + index = 235, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_4CS->C", + kinetics = ArrheniusBM(A=(783000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_4CS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_4CS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C -Total Standard Deviation in ln(k): 0.16256521857885725""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_4CS->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C -Total Standard Deviation in ln(k): 0.16256521857885725 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_4CS->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 225, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_N-1CNS->C", - kinetics = ArrheniusBM(A=(644,'m^3/(mol*s)'), n=1.19, w0=(513500,'J/mol'), E0=(42507.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_N-1CNS->C + index = 236, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_N-4CS->C", + kinetics = ArrheniusBM(A=(763000,'m^3/(mol*s)'), n=0, w0=(515000,'J/mol'), E0=(51500,'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_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_N-4CS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_N-4CS->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_N-1CNS->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_N-4CS->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_N-1CNS->C +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Ext-1CNS-R_N-4CS->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 226, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C", - kinetics = ArrheniusBM(A=(1.05265e+08,'m^3/(mol*s)'), n=-0.55, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=3.513977146582821, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Total Standard Deviation in ln(k): 3.75799723098171"""), + index = 237, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_4CS->C", + kinetics = ArrheniusBM(A=(1.45e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_4CS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_4CS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -Total Standard Deviation in ln(k): 3.75799723098171""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_4CS->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -Total Standard Deviation in ln(k): 3.75799723098171 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_4CS->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 227, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C", - kinetics = ArrheniusBM(A=(1.9053e+06,'m^3/(mol*s)'), n=-0.0575531, w0=(561500,'J/mol'), E0=(16527.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2144940523654643, var=1.5169644222011907, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C - Total Standard Deviation in ln(k): 3.008063935012343"""), + index = 238, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_N-4CS->C", + kinetics = ArrheniusBM(A=(7.19e-07,'m^3/(mol*s)'), n=3.13, w0=(515000,'J/mol'), E0=(51500,'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_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_N-4CS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_N-4CS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C -Total Standard Deviation in ln(k): 3.008063935012343""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_N-4CS->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C -Total Standard Deviation in ln(k): 3.008063935012343 +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_Ext-5CO-R_2R!H->C_N-1CNS-inRing_Ext-1CNS-R_Sp-7R!H-1CNS_N-4CS->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 228, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R", - kinetics = ArrheniusBM(A=(1.45e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + index = 239, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R", + kinetics = ArrheniusBM(A=(1.52735e+08,'m^3/(mol*s)'), n=-0.75, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9609060278364027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R + Total Standard Deviation in ln(k): 1.9651578851126479"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R +Total Standard Deviation in ln(k): 1.9651578851126479""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R +Total Standard Deviation in ln(k): 1.9651578851126479 +""", +) + +entry( + index = 240, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-1CNS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 229, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R_Ext-4CNS-R", - kinetics = ArrheniusBM(A=(2.86e+09,'m^3/(mol*s)'), n=-1.1, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R_Ext-4CNS-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R_Ext-4CNS-R + index = 241, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C", + kinetics = ArrheniusBM(A=(843000,'m^3/(mol*s)'), n=-8.08745e-08, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C + Total Standard Deviation in ln(k): 0.0"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C +Total Standard Deviation in ln(k): 0.0""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C +Total Standard Deviation in ln(k): 0.0 +""", +) + +entry( + index = 242, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_N-4CS->C", + kinetics = ArrheniusBM(A=(763000,'m^3/(mol*s)'), n=0, w0=(515000,'J/mol'), E0=(51500,'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_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_N-4CS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_N-4CS->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R_Ext-4CNS-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_N-4CS->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R_Ext-4CNS-R +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_N-4CS->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 230, - label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R", - kinetics = ArrheniusBM(A=(2.29e+07,'m^3/(mol*s)'), n=-0.35, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + index = 243, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R_Ext-4CS-R", + kinetics = ArrheniusBM(A=(2.86e+09,'m^3/(mol*s)'), n=-1.1, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R_Ext-4CS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R_Ext-4CS-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R_Ext-4CS-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_5CO->C_2R!H->C_Sp-5C-4CS_Ext-4CS-R_Ext-4CS-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 231, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(2.16e+08,'m^3/(mol*s)'), n=-0.75, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R + index = 244, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R_Ext-1CNS-R", + kinetics = ArrheniusBM(A=(1.08e+08,'m^3/(mol*s)'), n=-0.75, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R_Ext-1CNS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-4CS-R_Ext-4CS-R_Ext-1CNS-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 232, - label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R", - kinetics = ArrheniusBM(A=(1.94e+06,'m^3/(mol*s)'), n=0, w0=(561500,'J/mol'), E0=(36677.6,'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_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R + index = 245, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_Sp-5C-4C", + kinetics = ArrheniusBM(A=(843000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_Sp-5C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_Sp-5C-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_Sp-5C-4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_Sp-5C-4C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 246, + label = "Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_N-Sp-5C-4C", + kinetics = ArrheniusBM(A=(843000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_N-Sp-5C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_N-Sp-5C-4C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_N-Sp-5C-4C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R +BM rule fitted to 1 training reactions at node Root_Ext-4R-R_5R!H-u0_N-4R->N_N-1R!H->O_N-5R!H->N_N-5COS->S_N-4COS->O_N-Sp-5CCCCCOOOSS#4CCCCCCOOOSSS_Ext-1CNS-R_Sp-6R!H-1CNS_5CO->C_Ext-1CNS-R_4CS->C_N-Sp-5C-4C Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/Disproportionation/training/dictionary.txt b/input/kinetics/families/Disproportionation/training/dictionary.txt index c9fa603661..fb1f2193ad 100644 --- a/input/kinetics/families/Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Disproportionation/training/dictionary.txt @@ -1,26 +1,3 @@ -C2H2_1 -1 *3 C u0 p0 c0 {2,T} {3,S} -2 *2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -O2 -multiplicity 3 -1 *1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -HO2 -multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 *4 H u0 p0 c0 {1,S} - -CH2O -1 *2 O u0 p2 c0 {2,D} -2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - C2H multiplicity 2 1 C u0 p0 c0 {2,T} {3,S} @@ -35,6 +12,18 @@ multiplicity 2 4 H u0 p0 c0 {2,S} 5 *4 H u0 p0 c0 {1,S} +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2O +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + C2H3 multiplicity 2 1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} @@ -43,12 +32,23 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -C2H2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 *4 H u0 p0 c0 {1,S} +O2 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +C2H2_1 +1 *3 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} +HO2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + C2H5 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -80,13 +80,6 @@ multiplicity 2 3 H u0 p0 c0 {1,S} 4 *4 H u0 p0 c0 {1,S} -CH3_r1 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - H multiplicity 2 1 *1 H u1 p0 c0 @@ -95,6 +88,13 @@ H2 1 *1 H u0 p0 c0 {2,S} 2 *4 H u0 p0 c0 {1,S} +CH3_r1 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + CH4 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 H u0 p0 c0 {1,S} @@ -974,3 +974,43 @@ C6H4 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +HN +multiplicity 3 +1 *1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2N-2 +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + +H3N2-3 +multiplicity 2 +1 *3 N u1 p0 c+1 {2,S} {3,S} {4,S} +2 *2 N u0 p2 c-1 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} + +H2N2-3 +1 *3 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 *2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2N2-4 +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H3N2-4 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Disproportionation/training/reactions.py b/input/kinetics/families/Disproportionation/training/reactions.py index 029b7a1b79..e3f8a5062b 100644 --- a/input/kinetics/families/Disproportionation/training/reactions.py +++ b/input/kinetics/families/Disproportionation/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Disproportionation/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ @@ -11,18 +11,11 @@ index = 0, label = "C2H + CH3O <=> C2H2 + CH2O", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.61e+13, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (0, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.61e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: C2H + CH2OH --> C2H2 + CH2O @@ -41,18 +34,11 @@ index = 1, label = "C2H3 + O2 = C2H2_1 + HO2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.04e+16, 'cm^3/(mol*s)', '*|/', 5), - n = -1.26, - Ea = (3.31, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.04e+16,'cm^3/(mol*s)','*|/',5), n=-1.26, Ea=(3.31,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""S.S. Merchant estimate""", + shortDesc = """S.S. Merchant estimate""", longDesc = -u""" +""" This rate rule is a estimate taken from NIST, ref: Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Laminar Premixed n-butane Flame Derived from fitting to a complex mechanism for C2H3 + O2 = C2H2 + HO2 @@ -63,18 +49,11 @@ index = 2, label = "C2H5 + O2 <=> HO2 + C2H4", degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.338e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (66.9022, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.338e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(66.9022,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", + shortDesc = """[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review: i-C3H7 + O2 = HO2 + C3H6 @@ -100,18 +79,11 @@ index = 3, label = "CH2 + C2H5 <=> CH3 + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (9.03e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2(triplet) + i-C3H7 --> C3H6 + CH3 @@ -131,18 +103,11 @@ index = 4, label = "H + C2H5 <=> H2 + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.083e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. H + i-C3H7 --> C3H6 + H2 @@ -161,18 +126,11 @@ index = 5, label = "CH3_r1 + C2H5 <=> CH4 + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (6.57e+14, 'cm^3/(mol*s)', '*|/', 1.1), - n = -0.68, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH3 + i-C3H7 --> C3H6 + CH4 @@ -207,18 +165,11 @@ index = 6, label = "C2H5 + C2H5-2 <=> C2H6 + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (6.9e+13, 'cm^3/(mol*s)', '*|/', 1.1), - n = -0.35, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H5 + i-C3H7 --> C3H6 + C2H6 @@ -239,18 +190,11 @@ index = 7, label = "C3H5 + C2H5 <=> C3H6 + C2H4", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.374e+14, 'cm^3/(mol*s)', '*|/', 3), - n = -0.35, - Ea = (-0.54392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + iC3H7 --> C3H6 + C3H6 @@ -272,18 +216,11 @@ index = 8, label = "CH3O-2 + C2H5 <=> CH4O + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (8.67e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2OH + i-C3H7 --> C3H6 + CH3OH @@ -302,18 +239,11 @@ index = 9, label = "C2H5 + C3H7 <=> C3H8 + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (6.33e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.7, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. i-C3H7 + i-C3H7 --> C3H6 + C3H8 @@ -333,18 +263,11 @@ index = 10, label = "C2H5 + C4H9 <=> C4H10 + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (8.58e+15, 'cm^3/(mol*s)', '*|/', 1.7), - n = -1.1, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(8.58e+15,'cm^3/(mol*s)','*|/',1.7), n=-1.1, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: t-C4H9 + i-C3H7 --> C3H6 + i-C4H10 @@ -365,18 +288,11 @@ index = 11, label = "C2H3-2 + C2H5 <=> C2H4-2 + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.56e+14, 'cm^3/(mol*s)', '*|/', 1.5), - n = -0.7, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H3 + i-C3H7 --> C3H6 + C2H4 @@ -397,18 +313,11 @@ index = 12, label = "C2H + C2H5 <=> C2H2 + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.083e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H + i-C3H7 --> C3H6 + C2H2 @@ -427,18 +336,11 @@ index = 13, label = "HO + C2H5 <=> H2O + C2H4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (7.23e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. OH + i-C3H7 --> C3H6 + H2O @@ -457,18 +359,11 @@ index = 14, label = "H + CH3O-3 <=> H2 + CH2O-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (5.43e+13, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')), rank = 10, - shortDesc = u"""Baulch et al [95] literature review.""", + shortDesc = """Baulch et al [95] literature review.""", longDesc = -u""" +""" [95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.; Journal of Physical and Chemical Reference Data (1992), 21(3), 411-734. pg.523: Discussion of evaluated data @@ -486,18 +381,11 @@ index = 15, label = "C3H7-2 + O2 <=> HO2 + C3H6-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.833e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (62.1324, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (900, 'K'), - ), + kinetics = Arrhenius(A=(1.833e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K')), rank = 10, - shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", + shortDesc = """[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review: n-C3H7 + O2 = HO2 + C3H6 @@ -522,18 +410,11 @@ index = 16, label = "CH2 + C3H7-2 <=> CH3 + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.62e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2_triplet + n-C3H7 --> C3H6 + CH3 @@ -554,18 +435,11 @@ index = 17, label = "C2H3S + C3H7-2 <=> C2H4S + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.438, 'cm^3/(mol*s)'), - n = 3.13, - Ea = (-15.2716, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.438,'cm^3/(mol*s)'), n=3.13, Ea=(-15.2716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""CAC calc CBS-QB3, 1dhr""", + shortDesc = """CAC calc CBS-QB3, 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: S_rad/OneDe;C/H2/Nd_Csrad """, ) @@ -574,18 +448,11 @@ index = 18, label = "H + C3H7-2 <=> H2 + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.62e+12, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. H + n-C3H7 --> C3H6 + H2 @@ -604,18 +471,11 @@ index = 19, label = "C4H7 + C2H5S <=> C4H8 + C2H4S-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.526e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (-2.3012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", + shortDesc = """Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH3 + n-C3H7 --> C3H6 + CH4 @@ -638,18 +498,11 @@ index = 20, label = "CH3_r1 + C3H7-2 <=> CH4 + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.3e+13, 'cm^3/(mol*s)', '*|/', 1.7), - n = -0.32, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH3 + n-C3H7 --> C3H6 + CH4 @@ -672,18 +525,11 @@ index = 21, label = "C3H7-2 + C2H5-2 <=> C2H6 + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.9e+12, 'cm^3/(mol*s)', '*|/', 1.4), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 @@ -706,18 +552,11 @@ index = 22, label = "C5H7 + C2H5S <=> C5H8 + C2H4S-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.88e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (1.50624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.88e+12,'cm^3/(mol*s)'), n=0, Ea=(1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Rough estimate based on 1/10 of #3027 in R_Recombination""", + shortDesc = """Rough estimate based on 1/10 of #3027 in R_Recombination""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 @@ -740,18 +579,11 @@ index = 23, label = "C3H5 + C3H7-2 <=> C3H6 + C3H6-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (5.8e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (-0.54392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + nC3H7 --> C3H6 + C3H6 @@ -773,18 +605,11 @@ index = 24, label = "C2H3S + C4H9-2 <=> C2H4S + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.63e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (-2.3012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", + shortDesc = """VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = -u""" +""" Converted to training reaction from rate rule: S_rad/OneDe;C/H/NdNd_Csrad """, ) @@ -793,18 +618,11 @@ index = 25, label = "CH3O-2 + C3H7-2 <=> CH4O + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH @@ -824,18 +642,11 @@ index = 26, label = "C4H9-2 + CH3S <=> CH4S + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.63e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (-2.3012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", + shortDesc = """Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH @@ -855,18 +666,11 @@ index = 27, label = "C3H7-2 + C3H7 <=> C3H8 + C3H6-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.13e+13, 'cm^3/(mol*s)', '*|/', 2), - n = -0.35, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(5.13e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. i-C3H7 + n-C3H7 --> C3H6 + C3H8 @@ -890,18 +694,11 @@ index = 28, label = "C3H7-2 + C4H9 <=> C4H10 + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.32e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.75, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.32e+14,'cm^3/(mol*s)','*|/',2), n=-0.75, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: t-C4H9 + n-C3H7 --> C3H6 + i-C4H10 @@ -923,18 +720,11 @@ index = 29, label = "C2H3-2 + C3H7-2 <=> C2H4-2 + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.42e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H3 + n-C3H7 --> C3H6 + C2H4 @@ -953,18 +743,11 @@ index = 30, label = "HS2 + C5H9 <=> H2S2 + C5H8-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.288e+09, 'cm^3/(mol*s)'), - n = 1.19, - Ea = (2.13384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.288e+09,'cm^3/(mol*s)'), n=1.19, Ea=(2.13384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Very rough based on R_Recomb #491""", + shortDesc = """Very rough based on R_Recomb #491""", longDesc = -u""" +""" Converted to training reaction from rate rule: S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd """, ) @@ -973,18 +756,11 @@ index = 31, label = "C2H + C3H7-2 <=> C2H2 + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.206e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H + n-C3H7 --> C3H6 + C2H2 @@ -1004,18 +780,11 @@ index = 32, label = "HS2 + CH3S-2 <=> H2S2 + CH2S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.44e+08, 'cm^3/(mol*s)'), - n = 1.19, - Ea = (2.13384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.44e+08,'cm^3/(mol*s)'), n=1.19, Ea=(2.13384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Very rough based on R_Recomb #491""", + shortDesc = """Very rough based on R_Recomb #491""", longDesc = -u""" +""" Converted to training reaction from rate rule: S_rad/NonDeS;S_Csrad """, ) @@ -1024,18 +793,11 @@ index = 33, label = "HO + C3H7-2 <=> H2O + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.82e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. OH + n-C3H7 --> C3H6 + H2O @@ -1054,18 +816,11 @@ index = 34, label = "C4H9-2 + O2 <=> HO2 + C4H8-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.4088e+10, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(2.4088e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: O2 + iC4H9 --> iC4H8 + HO2 @@ -1088,18 +843,11 @@ index = 35, label = "C2H + C4H9-2 <=> C2H2 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: C2H + i-C4H9 --> i-C4H8 + C2H2 @@ -1120,18 +868,11 @@ index = 36, label = "H + C4H9-2 <=> H2 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.04e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(9.04e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: H + i-C4H9 --> i-C4H8 + H2 @@ -1153,18 +894,11 @@ index = 37, label = "CH3_r1 + C4H9-2 <=> CH4 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.02e+12, 'cm^3/(mol*s)', '*|/', 2), - n = -0.32, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.02e+12,'cm^3/(mol*s)','*|/',2), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: CH3 + i-C4H9 --> i-C4H8 + CH4 @@ -1184,18 +918,11 @@ index = 38, label = "C4H9-2 + C2H5-2 <=> C2H6 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.43e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: C2H5 + i-C4H9 --> i-C4H8 + C2H6 @@ -1217,18 +944,11 @@ index = 39, label = "CH3O-2 + C4H9-2 <=> CH4O + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.41e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: CH2OH + i-C4H9 --> i-C4H8 + CH3OH @@ -1253,18 +973,11 @@ index = 40, label = "C3H5 + C4H9-2 <=> C3H6 + C4H8-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.566e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (-0.54392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.566e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + iC4H9 --> iC4H8 + C3H6 @@ -1285,18 +998,11 @@ index = 41, label = "C4H9-2 + C3H7 <=> C3H8 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.56e+13, 'cm^3/(mol*s)', '*|/', 2), - n = -0.35, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: i-C3H7 + i-C4H9 --> i-C4H8 + C3H8 @@ -1320,18 +1026,11 @@ index = 42, label = "C4H9-2 + C4H9 <=> C4H10 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.08e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.75, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.08e+14,'cm^3/(mol*s)','*|/',2), n=-0.75, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: t-C4H9 + i-C4H9 --> i-C4H8 + i-C4H10 @@ -1358,18 +1057,11 @@ index = 43, label = "C2H3-2 + C4H9-2 <=> C2H4-2 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.43e+11, 'cm^3/(mol*s)', '*|/', 4), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: C2H3 + i-C4H9 --> i-C4H8 + C2H4 @@ -1388,18 +1080,11 @@ index = 44, label = "HO + C4H9-2 <=> H2O + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: OH + i-C4H9 --> i-C4H8 + H2O @@ -1419,18 +1104,11 @@ index = 45, label = "C3H5-2 + O2 <=> HO2 + C3H4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.2044e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (56.6932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.2044e+12,'cm^3/(mol*s)'), n=0, Ea=(56.6932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: O2 + C3H5 --> H2C=C=CH2 + HO2 @@ -1459,18 +1137,11 @@ index = 46, label = "CH3_r1 + C3H5-2 <=> CH4 + C3H4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 @@ -1498,18 +1169,11 @@ index = 47, label = "C3H5-2 + C2H5-2 <=> C2H6 + C3H4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 @@ -1530,18 +1194,11 @@ index = 48, label = "C3H5 + C3H5-2 <=> C3H6 + C3H4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.686e+11, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.686e+11,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 @@ -1562,18 +1219,11 @@ index = 49, label = "C3H5-2 + C3H7 <=> C3H8 + C3H4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.58e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 @@ -1595,18 +1245,11 @@ index = 50, label = "C3H5-2 + C4H9 <=> C4H10 + C3H4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.89e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.89e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 @@ -1628,18 +1271,11 @@ index = 51, label = "C2H3-2 + C3H5-2 <=> C2H4-2 + C3H4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 @@ -1658,18 +1294,11 @@ index = 52, label = "HO + C3H5-2 <=> H2O + C3H4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: OH + C3H5 --> H2C=C=CH2 + H2O @@ -1688,17 +1317,11 @@ index = 53, label = "CH3O + O2 <=> HO2 + CH2O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.14418e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - ), + kinetics = Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K')), rank = 10, - shortDesc = u"""Atkinson et al [98] literature review.""", + shortDesc = """Atkinson et al [98] literature review.""", longDesc = -u""" +""" [98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. Literature review: CH3CHOH + O2 --> CH3CHO + HO2 @@ -1718,17 +1341,11 @@ index = 54, label = "CH3O + O <=> HO-2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.04e+13, 'cm^3/(mol*s)', '+|-', 3.01e+13), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - ), + kinetics = Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K')), rank = 6, - shortDesc = u"""Grotheer et al [189].""", + shortDesc = """Grotheer et al [189].""", longDesc = -u""" +""" [189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. Absolute value measured directly. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 3.0E+13 @@ -1750,18 +1367,11 @@ index = 55, label = "CH2 + CH3O <=> CH3 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH2 + CH2OH --> CH3 + CH2O @@ -1781,17 +1391,11 @@ index = 56, label = "H + CH3O <=> H2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2e+13, 'cm^3/(mol*s)', '+|-', 1e+13), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (295, 'K'), - ), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K')), rank = 10, - shortDesc = u"""Edelbuttel-Einhaus et al [190].""", + shortDesc = """Edelbuttel-Einhaus et al [190].""", longDesc = -u""" +""" [190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. Data derived from fitting to a complex mechanism. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 1.0E+13 @@ -1816,17 +1420,11 @@ index = 57, label = "CH3O + CH3_r1 <=> CH4 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.49e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - ), + kinetics = Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K')), rank = 6, - shortDesc = u"""Pagsberg et al [191].""", + shortDesc = """Pagsberg et al [191].""", longDesc = -u""" +""" [191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. Absolute value measured directly. Excitatio: electron beam, analysis: Vis-UV absorption. @@ -1852,18 +1450,11 @@ index = 58, label = "CH3O + C2H5-2 <=> C2H6 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: C2H5 + CH2OH --> C2H6 + CH2O @@ -1884,18 +1475,11 @@ index = 59, label = "CH3O + C3H5 <=> C3H6 + CH2O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.62e+13, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + CH2OH --> CH2O + C3H6 @@ -1916,18 +1500,11 @@ index = 60, label = "CH3O-2 + CH3O <=> CH4O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.82e+12, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH2OH + CH2OH --> CH3OH + CH2O @@ -1955,18 +1532,11 @@ index = 61, label = "CH3O + C3H7 <=> C3H8 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.35e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review: CH2OH + i-C3H7 = C3H8 + CH2O @@ -1985,18 +1555,11 @@ index = 62, label = "CH3O + C4H9 <=> C4H10 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.47e+14, 'cm^3/(mol*s)', '*|/', 3), - n = -0.75, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.47e+14,'cm^3/(mol*s)','*|/',3), n=-0.75, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: t-C4H9 + CH2OH = CH2O + i-C4H10 @@ -2020,18 +1583,11 @@ index = 63, label = "CH3O + C2H3-2 <=> C2H4-2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.01e+13, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH2OH + C2H3 --> C2H4 + CH2O @@ -2052,18 +1608,11 @@ index = 64, label = "CHO + CH3O <=> CH2O-3 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.81e+14, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: HCO + CH2OH --> CH2O + CH2O @@ -2084,18 +1633,11 @@ index = 65, label = "HO + CH3O <=> H2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: OH + CH2OH --> H2O + CH2O @@ -2116,18 +1658,11 @@ index = 66, label = "CH3O + CH3O-4 <=> CH4O-2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH3O + CH2OH --> CH3OH + CH2O @@ -2150,18 +1685,11 @@ index = 67, label = "HO2-2 + CH3O <=> H2O2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: HO2 + CH2OH --> CH3OH + H2O2 @@ -2182,17 +1710,11 @@ index = 68, label = "CH3S + CH3S-3 <=> CH4S + CH2S-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.937e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - ), + kinetics = Arrhenius(A=(2.937e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K')), rank = 10, - shortDesc = u"""Tycholiz et al [A].""", + shortDesc = """Tycholiz et al [A].""", longDesc = -u""" +""" Converted to training reaction from rate rule: S_rad/NonDeC;Cmethyl_Srad """, ) @@ -2201,18 +1723,11 @@ index = 69, label = "C2H5S-2 + C3H7-2 <=> C2H6S + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.74e-06, 'cm^3/(mol*s)'), - n = 4.35, - Ea = (4.76976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.74e-06,'cm^3/(mol*s)'), n=4.35, Ea=(4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = """CAC calc CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: C_rad/H/CsS;C/H2/Nd_Csrad """, ) @@ -2221,18 +1736,11 @@ index = 70, label = "C4H7-2 + O2 <=> HO2 + C4H6", degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.338e+13, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - Ea = (92.048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.338e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, - shortDesc = u"""S.S. Merchant estimate""", + shortDesc = """S.S. Merchant estimate""", longDesc = -u""" +""" SSM estimate based on Miyoshi rate rule for secondary carbon in dx.doi.org/10.1021/jp112152n, modified to account for allylic stability (+7 kcal) @@ -2244,18 +1752,11 @@ index = 71, label = "C4H7-3 + O2 <=> HO2 + C4H6-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (4e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: O2b;C/H2/De_Csrad """, ) @@ -2264,18 +1765,11 @@ index = 72, label = "C3H7-2 + O2 <=> HO2 + C3H6-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (4e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: O2b;C/H2/Nd_Rrad """, ) @@ -2284,18 +1778,11 @@ index = 73, label = "C4H7-3 + O2 <=> HO2 + C4H6-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (4e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: O2b;C/H2/De_Rrad """, ) @@ -2304,18 +1791,11 @@ index = 74, label = "C4H9-2 + O2 <=> HO2 + C4H8-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: O2b;C/H/NdNd_Rrad """, ) @@ -2324,18 +1804,11 @@ index = 75, label = "C5H9-2 + O2 <=> HO2 + C5H8-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: O2b;C/H/NdDe_Rrad """, ) @@ -2344,18 +1817,11 @@ index = 76, label = "C6H9 + O2 <=> HO2 + C6H8", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: O2b;C/H/DeDe_Rrad """, ) @@ -2364,18 +1830,11 @@ index = 77, label = "HO2-3 + H2N <=> H3N + O2-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2 + HO2 = NH3 + O2 (B&D #14d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Degeneracy not recalculated @@ -2388,18 +1847,11 @@ index = 78, label = "HN2 + O2 <=> HO2 + N2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.4e+12, 'cm^3/(mol*s)'), - n = -0.34, - Ea = (0.6276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=-0.34, Ea=(0.6276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + O2 = N2 + HO2 (B&D #28b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O2b;N3d/H_d_Nrad @@ -2410,18 +1862,11 @@ index = 79, label = "H + HN2 <=> H2 + N2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + H = N2 + H2 (B&D #28c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;N3d/H_d_Nrad @@ -2432,18 +1877,11 @@ index = 80, label = "HO + HN2 <=> H2O + N2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + OH = N2 + H2O (B&D #28d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;N3d/H_d_Nrad @@ -2454,18 +1892,11 @@ index = 81, label = "HN2 + O <=> HO-2 + N2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + O = N2 + OH (B&D #28e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;N3d/H_d_Nrad @@ -2476,18 +1907,11 @@ index = 82, label = "H2N + HN2 <=> H3N + N2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + NH2 = N2 + NH3 (B&D #28f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH2_rad;N3d/H_d_Nrad @@ -2498,18 +1922,11 @@ index = 83, label = "HO2-2 + HN2 <=> H2O2 + N2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (14000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + HO2 = N2 + H2O2 (B&D #28g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_rad/NonDeO;N3d/H_d_Nrad @@ -2520,18 +1937,11 @@ index = 84, label = "HN2 + NO <=> HNO + N2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + NO = N2 + HNO (B&D #28h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3d_rad/O;N3d/H_d_Nrad @@ -2542,18 +1952,11 @@ index = 85, label = "H + H2N2 <=> H2 + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + H = NNH + H2 (B&D #30c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;N3s/H2_s_Nbirad @@ -2564,18 +1967,11 @@ index = 86, label = "H2N2 + O <=> HO-2 + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + O = NNH + OH (B&D #30d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Nbirad @@ -2586,18 +1982,11 @@ index = 87, label = "HO + H2N2 <=> H2O + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + OH = NNH + H2O (B&D #30e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Nbirad @@ -2608,18 +1997,11 @@ index = 88, label = "H2N2 + CH3_r1 <=> CH4 + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (0.54392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + CH3 = NNH + CH4 (B&D #30f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Nbirad @@ -2630,18 +2012,11 @@ index = 89, label = "H2N + H2N2 <=> H3N + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + NH2 = NNH + NH3 (B&D #30g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Nbirad @@ -2652,18 +2027,11 @@ index = 90, label = "HO2-2 + H2N2 <=> H2O2 + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (58000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + HO2 = NNH + H2O2 (B&D #30h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Nbirad @@ -2674,18 +2042,11 @@ index = 91, label = "H + H3N2 <=> H2 + H2N2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + H = N2H2 + H2 (B&D #31b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;N3s/H2_s_Nrad @@ -2696,18 +2057,11 @@ index = 92, label = "H3N2 + O <=> HO-2 + H2N2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-2.7196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-2.7196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + O = N2H2 + OH (B&D #31c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Nrad @@ -2718,18 +2072,11 @@ index = 93, label = "HO + H3N2 <=> H2O + H2N2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + OH = N2H2 + H2O (B&D #31d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Nrad @@ -2740,18 +2087,11 @@ index = 94, label = "H3N2 + CH3_r1 <=> CH4 + H2N2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.64e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (7.61488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.64e+06,'cm^3/(mol*s)'), n=1.87, Ea=(7.61488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + CH3 = N2H2 + CH4 (B&D #31e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Nrad @@ -2762,18 +2102,11 @@ index = 95, label = "H2N + H3N2 <=> H3N + H2N2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.2e+05, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + NH2 = N2H2 + NH3 (B&D #31f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Nrad @@ -2784,18 +2117,11 @@ index = 96, label = "HO2-2 + H3N2 <=> H2O2 + H2N2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (58000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H2 + H2O2 (B&D #31g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Nrad @@ -2806,18 +2132,11 @@ index = 97, label = "HO2-3 + H3N2-2 <=> H4N2 + O2-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (8.91192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.91192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H4 + O2 (B&D #31g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Degeneracy not recalculated @@ -2830,18 +2149,11 @@ index = 98, label = "H + H2NO <=> H2 + HNO-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (6.52704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + H = HNO + H2 (B&D #37c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;N3s/H2_s_Orad @@ -2852,18 +2164,11 @@ index = 99, label = "H2NO + O <=> HO-2 + HNO-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (2.05016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + O = HNO + OH (B&D #37d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Orad @@ -2874,18 +2179,11 @@ index = 100, label = "HO + H2NO <=> H2O + HNO-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + OH = HNO + H2O (B&D #37e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Orad @@ -2896,18 +2194,11 @@ index = 101, label = "H2NO + CH3_r1 <=> CH4 + HNO-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (12.3846, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(12.3846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + CH3 = CH4 + HNO (B&D #37f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Orad @@ -2918,18 +2209,11 @@ index = 102, label = "H2N + H2NO <=> H3N + HNO-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + NH2 = HNO + NH3 (B&D #37g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Orad @@ -2940,18 +2224,11 @@ index = 103, label = "HO2-2 + H2NO <=> H2O2 + HNO-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (58000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + HO2 = HNO + H2O2 (B&D #37h1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Orad @@ -2962,18 +2239,11 @@ index = 104, label = "HO2-3 + H2NO-2 <=> H3NO + O2-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + HO2 = NH2OH + O2 (B&D #37h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Degeneracy not recalculated @@ -2986,18 +2256,11 @@ index = 105, label = "H + H2NO-3 <=> H2 + HNO-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (1.58992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + H = HNO + H2 (B&D #38b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;O_Nrad @@ -3008,18 +2271,11 @@ index = 106, label = "H2NO-3 + O <=> HO-2 + HNO-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-1.50624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + O = HNO + OH (B&D #38c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;O_Nrad @@ -3030,18 +2286,11 @@ index = 107, label = "HO + H2NO-3 <=> H2O + HNO-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + OH = HNO + H2O (B&D #38d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;O_Nrad @@ -3052,18 +2301,11 @@ index = 108, label = "H2NO-3 + CH3_r1 <=> CH4 + HNO-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + CH3 = CH4 + HNO (B&D #38e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: C_methyl;O_Nrad @@ -3074,18 +2316,11 @@ index = 109, label = "H2N + H2NO-3 <=> H3N + HNO-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + NH2 = HNO + NH3 (B&D #38f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH2_rad;O_Nrad @@ -3096,18 +2331,11 @@ index = 110, label = "HO2-2 + H2NO-3 <=> H2O2 + HNO-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (29400, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(29400,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + HO2 = HNO + H2O2 (B&D #38g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_rad/NonDeO;O_Nrad @@ -3118,18 +2346,11 @@ index = 111, label = "HO2-3 + H2NO-4 <=> H3NO-2 + O2-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + HO2 = NH2OH + O2 (B&D #38g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Degeneracy not recalculated @@ -3142,18 +2363,11 @@ index = 112, label = "HO2-2 + CH2N <=> H2O2 + CHN", degeneracy = 2.0, - kinetics = Arrhenius( - A = (28000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.73624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + HO2 = HCN + H2O2 (B&D #45b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_rad/NonDeO;Cds/H2_d_N3rad @@ -3164,18 +2378,11 @@ index = 113, label = "HO2-3 + CH2N-2 <=> CH3N + O2-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (14000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.73624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + HO2 = H2CNH + O2 (B&D #45b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Degeneracy not recalculated @@ -3188,18 +2395,11 @@ index = 114, label = "CH3_r1 + CH2N <=> CH4 + CHN", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.62e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-4.64424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + CH3 = HCN + CH4 (B&D #45d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: C_methyl;Cds/H2_d_N3rad @@ -3210,18 +2410,11 @@ index = 115, label = "HO + CH2N <=> H2O + CHN", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + OH = HCN + H2O (B&D #45e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;Cds/H2_d_N3rad @@ -3232,18 +2425,11 @@ index = 116, label = "H + CH2N <=> H2 + CHN", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + H = HCN + H2 (B&D #45g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;Cds/H2_d_N3rad @@ -3254,18 +2440,11 @@ index = 117, label = "H2N + CH2N <=> H3N + CHN", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.84e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + NH2 = HCN + NH3 (B&D #45h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH2_rad;Cds/H2_d_N3rad @@ -3276,18 +2455,11 @@ index = 118, label = "CH2N + O <=> HO-2 + CHN", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + O = HCN + OH (B&D #45i1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;Cds/H2_d_N3rad @@ -3298,18 +2470,11 @@ index = 119, label = "H + CH2N-3 <=> H2 + CHN-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HCNH + H = HCN + H2 (B&D #46a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;N3d/H_d_Crad @@ -3320,18 +2485,11 @@ index = 120, label = "CH2N-3 + O <=> HO-2 + CHN-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HCNH + O = HCN + OH (B&D #46b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;N3d/H_d_Crad @@ -3342,18 +2500,11 @@ index = 121, label = "HO + CH2N-3 <=> H2O + CHN-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HCNH + OH = HCN + H2O (B&D #46c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;N3d/H_d_Crad @@ -3364,18 +2515,11 @@ index = 122, label = "CH2N-3 + CH3_r1 <=> CH4 + CHN-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-4.64424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HCNH + CH3 = HCN + CH4 (B&D #46d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: C_methyl;N3d/H_d_Crad @@ -3386,18 +2530,11 @@ index = 123, label = "H + CH4N <=> H2 + CH3N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.16e+09, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.16e+09,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH3NH + H = H2CNH + H2 (B&D #49b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;Cmethyl_Nrad @@ -3408,18 +2545,11 @@ index = 124, label = "CH4N + O <=> HO-2 + CH3N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.5e+09, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH3NH + O = H2CNH + OH (B&D #49c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;Cmethyl_Nrad @@ -3430,18 +2560,11 @@ index = 125, label = "HO + CH4N <=> H2O + CH3N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.08e+07, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH3NH + OH = H2CNH + H2O (B&D #49d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;Cmethyl_Nrad @@ -3452,18 +2575,11 @@ index = 126, label = "CH4N + CH3_r1 <=> CH4 + CH3N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (7.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-4.64424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(7.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH3NH + CH3 = H2CNH + CH4 (B&D #49e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: C_methyl;Cmethyl_Nrad @@ -3474,18 +2590,11 @@ index = 127, label = "H + CH4N-2 <=> H2 + CH3N-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NH2 + H = H2CNH + H2 (B&D #50b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: H_rad;N3s/H2_s_Cssrad @@ -3496,18 +2605,11 @@ index = 128, label = "CH4N-2 + O <=> HO-2 + CH3N-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NH2 + O = H2CNH + OH (B&D #50c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Cssrad @@ -3518,18 +2620,11 @@ index = 129, label = "HO + CH4N-2 <=> H2O + CH3N-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NH2 + OH = H2CNH + H2O (B&D #50d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Cssrad @@ -3540,18 +2635,11 @@ index = 130, label = "CH3_r1 + CH4N-2 <=> CH4 + CH3N-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-2.63592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-2.63592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NH2 + CH3 = H2CNH + CH4 (B&D #50e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Cssrad @@ -3562,18 +2650,11 @@ index = 131, label = "H + CH2NO <=> H2 + CHNO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 The reacting structures are CH2=[N.+][O-] + R = [CH]#[N+][O-] + RH (D&B #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -3586,18 +2667,11 @@ index = 132, label = "HO + CH2NO <=> H2O + CHNO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O (D&B #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -3609,18 +2683,11 @@ index = 133, label = "CH3_r1 + CH2NO <=> CH4 + CHNO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-4.64424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 (D&B #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -3632,18 +2699,11 @@ index = 134, label = "H2N + CH2NO <=> H3N + CHNO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 (D&B #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -3655,18 +2715,11 @@ index = 135, label = "C5H7 + C4H7-2 <=> C5H8 + C4H6", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.5e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""Estimated by S.S. Merchant""", + shortDesc = """Estimated by S.S. Merchant""", longDesc = -u""" +""" Estimating rate coefficient for cyclopentadienyl radical + butadieneyl radical NIST estimate for allyl + iso-butyl is 8E+11 at 1000 K, however in our system the butadieneyl radical is also resonance stabilized and it will be harder to break the bond to give butadiene + cyclopentadiene. Currently estimate it to be a factor of 5 slower. @@ -3679,7 +2732,7 @@ index = 136, label = "C6H5 + C6H5-2 <=> C6H6 + C6H4", degeneracy = 2.0, - kinetics = Arrhenius(A=(1350, 'cm^3/(mol*s)'), n=2.7, Ea=(-4.403, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1350,'cm^3/(mol*s)'), n=2.7, Ea=(-4.403,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Tranter, R. S.', 'Klippenstein, S. J.', 'Harding, L. B.', 'Giri, B. R.', 'Yang, X.', 'Kiefer, J. H.'], title = 'Experimental and Theoretical Investigation of the Self-Reaction of Phenyl Radicals', @@ -3691,8 +2744,136 @@ referenceType = "theory", rank = 3, longDesc = -u""" +""" CASPT2(2e,2o)/cc-pvdz (VRC-TST) """, ) +entry( + index = 137, + label = "H2NO + HN <=> H2N-2 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.042867,'cm^3/(mol*s)'), n=3.82365, Ea=(2.70365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 0.45283, dn = +|- 0.0406526, dEa = +|- 0.209626 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc = +""" +Original entry: r000000_0 + r000000_1 <=> p000000_0 + p000000_1 +Calculated by Angiras Menon and Kevin Spiekermann +opt, freq: B2PLYP-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVTZ-F12 +""", +) + +entry( + index = 138, + label = "H2NO-3 + HN <=> H2N-2 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.61333,'cm^3/(mol*s)'), n=3.391, Ea=(8.10609,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 0.394163, dn = +|- 0.0222423, dEa = +|- 0.114693 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc = +""" +Original entry: r000000_0 + r000001_1 <=> p000000_0 + p000000_1 +Calculated by Angiras Menon and Kevin Spiekermann +opt, freq: B2PLYP-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVTZ-F12 +""", +) + +entry( + index = 139, + label = "H2NO-3 + NO <=> HNO + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0749208,'cm^3/(mol*s)'), n=4.04714, Ea=(69.0226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.5783, dn = +|- 0.0605526, dEa = +|- 0.312241 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc = +""" +Original entry: r000002_0 + r000001_1 <=> p000000_1 + p000000_1 +Calculated by Angiras Menon and Kevin Spiekermann +opt, freq: B2PLYP-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVTZ-F12 +""", +) + +entry( + index = 140, + label = "H2NO-2 + H2NO <=> H3NO + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.083506,'cm^3/(mol*s)'), n=3.29239, Ea=(15.0137,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03881, dn = +|- 0.0050521, dEa = +|- 0.0260513 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc = +""" +Original entry: r000003_0 + r000003_0 <=> p000003_0 + p000003_1 +Calculated by Angiras Menon and Kevin Spiekermann +opt, freq: B2PLYP-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVTZ-F12 +""", +) + +entry( + index = 141, + label = "H2NO-4 + H2NO <=> H3NO-2 + HNO-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.77573,'cm^3/(mol*s)'), n=3.21489, Ea=(-5.86977,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12715, dn = +|- 0.0158822, dEa = +|- 0.0818969 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc = +""" +Original entry: r000000_1 + r000001_1 <=> p000004_0 + p000000_1 +Calculated by Angiras Menon and Kevin Spiekermann +opt, freq: B2PLYP-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVTZ-F12 +""", +) + +entry( + index = 142, + label = "H3N2-3 + O2 <=> HO2 + H2N2-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.474e-05,'cm^3/(mol*s)'), n=4.72018, Ea=(125.067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 0.765973, dn = +|- 0.110399, dEa = +|- 0.569274 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc = +""" +Original entry: r000006_0 + r000006_1 <=> p000006_0 + p000006_1 +Calculated by Angiras Menon and Kevin Spiekermann +opt, freq: B2PLYP-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVTZ-F12 +""", +) + +entry( + index = 143, + label = "H3N2-3 + NO <=> HNO + H2N2-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.71959,'cm^3/(mol*s)'), n=3.45108, Ea=(100.142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1402, dn = +|- 0.0174092, dEa = +|- 0.089771 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc = +""" +Original entry: r000006_0 + r000002_0 <=> p000006_0 + p000000_1 +Calculated by Angiras Menon and Kevin Spiekermann +opt, freq: B2PLYP-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVTZ-F12 +""", +) + +entry( + index = 144, + label = "H2NO-3 + H2N2-4 <=> H3N2-4 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.02884,'cm^3/(mol*s)'), n=3.73641, Ea=(19.2119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 0.388973, dn = +|- 0.0204832, dEa = +|- 0.105622 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""", + longDesc = +""" +Original entry: r000009_0 + r000001_1 <=> p000009_0 + p000000_1 +Calculated by Angiras Menon and Kevin Spiekermann +opt, freq: B2PLYP-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVTZ-F12 +""", +) +