From fb6ff2a5203062d8e8df3a68d83a0831978ea1fc Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 24 Nov 2021 17:52:27 -0500 Subject: [PATCH] regenerated `1,3_sigmatropic_rearrangement` tree --- .../1,3_sigmatropic_rearrangement/groups.py | 1752 +++++++++++++++- .../1,3_sigmatropic_rearrangement/rules.py | 1770 +++++++++++++++++ 2 files changed, 3512 insertions(+), 10 deletions(-) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py index dcc2014834..cb32d84b91 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py @@ -63,41 +63,1660 @@ entry( index = 2, + label = "R=RRH_2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "R=RRH_2R!H->C_3R!H->O", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 C u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_1R!H-inRing", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {5,S} +2 *3 C u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_N-1R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 C u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "R=RRH_2R!H->C_N-3R!H->O", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 C u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +5 F u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R_Ext-2C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 C u0 r0 {1,S} {4,S} {6,[S,D,T,B,Q]} +3 *1 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 F u0 r0 {1,S} +6 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing_Ext-3CNS-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 C u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 C u0 r1 {1,D} +4 *4 H u0 r0 {2,S} +5 C ux r1 {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R_Ext-2C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {2,[S,D,T,B,Q]} +6 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 15, + label = "R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-3CNS-R_Ext-3CNS-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 C u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "R=RRH_N-2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 [O,Si,S,N,P,F,I,Br,Cl] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "R=RRH_N-2R!H->C_1R!H-inRing", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 [O,Si,S,N,P,F,I,Br,Cl] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 [O,Si,S,N,P,F,I,Br,Cl] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-5C-R_Ext-5C-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 [O,Si,S,N,P,F,I,Br,Cl] u0 {1,S} {4,S} +3 *1 R!H u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C u0 r1 {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 20, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_2BrClFINOPSSi->O", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 R!H u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux r1 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 21, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 22, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O_Ext-1R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C u0 r1 {3,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_N-5R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 [O,Si,S,N,P,F,I,Br,Cl] u0 {1,S} {4,S} +3 *1 R!H u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 [O,Si,S,N,P,F,I,Br,Cl] u0 r1 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 24, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 [O,Si,S,N,P,F,I,Br,Cl] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 27, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 [O,Si,S,N,P,F,I,Br,Cl] u0 {1,S} {4,S} +3 *1 [O,S,N] u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 [O,S,N] u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 [O,S,N] u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 30, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} {5,S} +3 *1 [O,S,N] u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 r0 {2,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 31, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 [O,S,N] u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 32, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 33, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 34, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 35, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} {6,D} +6 N u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 36, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} {6,D} +6 [O,C,Si,S,P,F,I,Br,Cl] u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 37, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_N-3NOS->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 38, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 39, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 40, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} {6,S} +6 R!H ux {5,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +6 R!H u0 {5,S} +7 R!H u0 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 42, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 N ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +6 R!H u0 {5,S} +7 R!H u0 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 43, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 [O,C] ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +6 R!H u0 {5,S} +7 R!H u0 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 44, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 45, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 O ux r0 {1,[S,D,T,B,Q]} {6,S} +6 C ux r0 {5,S} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 46, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 N ux r0 {1,[S,D,T,B,Q]} {6,S} +6 C ux r0 {5,S} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 47, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 N u0 r0 {1,S} {4,S} +3 *1 O u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 R!H u0 {1,S} {6,S} +6 C u0 {5,S} {7,D} +7 [O,C,Si,S,P,F,I,Br,Cl] u0 r0 {6,D} +""", + kinetics = None, +) + +entry( + index = 48, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} {6,[B,D,T,Q]} +6 R!H u0 {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 49, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 50, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 [O,S] u0 {1,S} {4,S} +3 *1 [O,S,N] u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 52, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 53, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 S u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 54, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 [O,S] u0 {1,S} {4,S} +3 *1 [O,N] u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 55, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,S} +4 *4 H u0 {2,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 57, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 58, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 N u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 59, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 [O,C,Si,S,P,F,I,Br,Cl] u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 60, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 62, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 63, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 N u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 64, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N u0 {1,S} {6,S} +6 C u0 {5,S} {7,[S,D,T,B,Q]} +7 [O,C,Si,S,P,F,I,Br,Cl] ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 65, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N u0 r1 {1,S} {6,S} +6 C u0 {5,S} {7,[S,D,T,B,Q]} +7 [O,C,Si,S,P,F,I,Br,Cl] ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 66, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N u0 r0 {1,S} {6,S} +6 C u0 {5,S} {7,[S,D,T,B,Q]} +7 [O,C,Si,S,P,F,I,Br,Cl] ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 67, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [O,C,Si,S,P,F,I,Br,Cl] ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 68, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [O,C,Si,S,P,F,I,Br,Cl] u0 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 69, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 70, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 71, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 S u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 S u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 S u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 74, label = "R=RRF", group = """ -1 *2 R!H u0 {2,S} {3,D} +1 *2 C u0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "R=RRF_Ext-2R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 C u0 r0 {1,S} {4,S} {5,S} {6,S} +3 *1 C u0 r0 {1,D} +4 *4 F1s u0 r0 {2,S} +5 F1s u0 r0 {2,S} +6 F1s u0 r0 {2,S] +""", + kinetics = None, +) + +entry( + index = 76, + label = "R=RRCl", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "R=RRCl_Ext-2R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 C u0 r0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 C u0 r0 {1,D} +4 *4 Cl1s u0 r0 {2,S} +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 78, + label = "R=RRBr", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 C u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 79, + label = "R=RRBr_Ext-2R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 C u0 r0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 C u0 r0 {1,D} +4 *4 Br1s u0 r0 {2,S} +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 80, + label = "Root_1R!H-inRing", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 81, + label = "Root_1R!H-inRing_2R!H->O", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 82, + label = "Root_1R!H-inRing_2R!H->O_4R->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 83, + label = "Root_1R!H-inRing_2R!H->O_4R->C_Ext-1R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 r1 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 84, + label = "Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_5R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 C u0 r1 {4,D} +""", + kinetics = None, +) + +entry( + index = 85, + label = "Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_N-5R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 [O,Si,S,N,P,F,I,Br,Cl] u0 r1 {4,D} +""", + kinetics = None, +) + +entry( + index = 86, + label = "Root_1R!H-inRing_2R!H->O_N-4R->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 N u0 r1 {2,S} +""", + kinetics = None, +) + +entry( + index = 87, + label = "Root_1R!H-inRing_N-2R!H->O", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 88, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 89, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {6,S} +2 *3 N u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 C u0 {4,D} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_3R!H->O", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {6,S} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 C u0 r1 {4,D} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_N-3R!H->O", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {6,S} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 C u0 r1 {4,D} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 92, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_N-5R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 [O,Si,S,N,P,F,I,Br,Cl] u0 r1 {4,D} +""", + kinetics = None, +) + +entry( + index = 93, + label = "Root_N-1R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 94, + label = "Root_N-1R!H-inRing_Ext-4R-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} 2 *3 R!H u0 {1,S} {4,S} 3 *1 R!H u0 {1,D} -4 *4 F1s u0 {2,S} +4 *4 R u0 {2,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) +entry( + index = 95, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) entry( - index = 3, - label = "R=RRCl", + index = 96, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O", group = """ -1 *2 R!H u0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} 2 *3 R!H u0 {1,S} {4,S} 3 *1 R!H u0 {1,D} -4 *4 Cl1s u0 {2,S} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} """, kinetics = None, ) +entry( + index = 97, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) entry( - index = 4, - label = "R=RRBr", + index = 98, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-4C-R", group = """ -1 *2 R!H u0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 99, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 100, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 101, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-4C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 r0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 102, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 103, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 [C,N] ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 104, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 [C,N] ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 105, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 [C,N] u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 106, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_5CN->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 C u0 r1 {4,D} +""", + kinetics = None, +) + +entry( + index = 107, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_N-5CN->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 N u0 r1 {4,D} +""", + kinetics = None, +) + +entry( + index = 108, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_N-2R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r0 {1,S} {4,S} +3 *1 O u0 r0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 [C,N] ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 109, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 [C,N] u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 110, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 111, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 C u0 r1 {4,D} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 112, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 N u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 113, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_2R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 N u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 114, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_N-2R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 N u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 115, + label = "Root_N-1R!H-inRing_Ext-4R-R_N-4R->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} 2 *3 R!H u0 {1,S} {4,S} 3 *1 R!H u0 {1,D} -4 *4 Br1s u0 {2,S} +4 *4 N u0 {2,S} {5,D} +5 R!H u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 116, + label = "Root_N-1R!H-inRing_2R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 117, + label = "Root_N-1R!H-inRing_N-2R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 [C,N] u0 r0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 r0 {2,S} """, kinetics = None, ) @@ -106,9 +1725,122 @@ """ L1: Root L2: R=RRH + L3: R=RRH_2R!H->C + L4: R=RRH_2R!H->C_3R!H->O + L5: R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R + L6: R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_1R!H-inRing + L6: R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_N-1R!H-inRing + L4: R=RRH_2R!H->C_N-3R!H->O + L5: R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R + L6: R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R_Ext-2C-R + L5: R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing + L6: R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing_Ext-3CNS-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R + L5: R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing + L6: R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R + L7: R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R_Ext-2C-R + L6: R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-3CNS-R_Ext-3CNS-R + L3: R=RRH_N-2R!H->C + L4: R=RRH_N-2R!H->C_1R!H-inRing + L5: R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C + L6: R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-5C-R_Ext-5C-R + L6: R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_2BrClFINOPSSi->O + L6: R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O + L7: R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O_Ext-1R!H-R + L5: R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_N-5R!H->C + L4: R=RRH_N-2R!H->C_N-1R!H-inRing + L5: R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C + L6: R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C_Ext-1R!H-R + L5: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C + L6: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N + L7: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-1R!H-R + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_N-3NOS->O + L7: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + L10: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R + L11: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->N + L11: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->N + L10: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N + L11: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O + L11: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O + L10: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + L7: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R + L6: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N + L7: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R + L7: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-1R!H-R + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_6R!H->N + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N + L10: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R + L11: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N + L11: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N + L12: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing + L12: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N + L10: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R + L10: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O + L10: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O + L8: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O + L9: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R + L10: R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R L2: R=RRF + L3: R=RRF_Ext-2R!H-R L2: R=RRCl + L3: R=RRCl_Ext-2R!H-R L2: R=RRBr + L3: R=RRBr_Ext-2R!H-R + L2: Root_1R!H-inRing + L3: Root_1R!H-inRing_2R!H->O + L4: Root_1R!H-inRing_2R!H->O_4R->C + L5: Root_1R!H-inRing_2R!H->O_4R->C_Ext-1R!H-R + L5: Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_5R!H->C + L5: Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_N-5R!H->C + L4: Root_1R!H-inRing_2R!H->O_N-4R->C + L3: Root_1R!H-inRing_N-2R!H->O + L4: Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C + L5: Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R + L6: Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_3R!H->O + L6: Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_N-3R!H->O + L4: Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_N-5R!H->C + L2: Root_N-1R!H-inRing + L3: Root_N-1R!H-inRing_Ext-4R-R + L4: Root_N-1R!H-inRing_Ext-4R-R_4R->C + L5: Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O + L6: Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O + L7: Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-4C-R + L7: Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-1R!H-R + L6: Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O + L7: Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-4C-R + L7: Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-1R!H-R + L5: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O + L6: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O + L7: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing + L8: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_5CN->C + L8: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_N-5CN->C + L7: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_N-2R!H-inRing + L6: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O + L7: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C + L8: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C_Ext-1R!H-R + L7: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C + L8: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_2R!H->O + L8: Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_N-2R!H->O + L4: Root_N-1R!H-inRing_Ext-4R-R_N-4R->C + L3: Root_N-1R!H-inRing_2R!H->O + L3: Root_N-1R!H-inRing_N-2R!H->O """ ) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py index 31f117e905..12e6aa5fe4 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py @@ -6,3 +6,1773 @@ longDesc = """ """ +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(9.23218e-52,'s^-1'), n=18.5954, w0=(722286,'J/mol'), E0=(44806.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4563493416638527, var=119.64209914923327, Tref=1000.0, N=84, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 84 training reactions at node Root + Total Standard Deviation in ln(k): 25.58716813950001"""), + rank = 11, + shortDesc = """BM rule fitted to 84 training reactions at node Root +Total Standard Deviation in ln(k): 25.58716813950001""", + longDesc = +""" +BM rule fitted to 84 training reactions at node Root +Total Standard Deviation in ln(k): 25.58716813950001 +""", +) + +entry( + index = 2, + label = "R=RRH", + kinetics = ArrheniusBM(A=(3.91143e-69,'s^-1'), n=23.5139, w0=(758077,'J/mol'), E0=(-45749.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4009650778988882, var=138.39912329575898, Tref=1000.0, N=52, data_mean=0.0, correlation='R=RRH',), comment="""BM rule fitted to 52 training reactions at node R=RRH + Total Standard Deviation in ln(k): 27.104349053299195"""), + rank = 11, + shortDesc = """BM rule fitted to 52 training reactions at node R=RRH +Total Standard Deviation in ln(k): 27.104349053299195""", + longDesc = +""" +BM rule fitted to 52 training reactions at node R=RRH +Total Standard Deviation in ln(k): 27.104349053299195 +""", +) + +entry( + index = 3, + label = "R=RRF", + kinetics = ArrheniusBM(A=(8.28624e+10,'s^-1'), n=0.73343, w0=(741000,'J/mol'), E0=(308383,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=5.447725953338633e-15, var=4.438738633643591, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRF',), comment="""BM rule fitted to 2 training reactions at node R=RRF + Total Standard Deviation in ln(k): 4.22363885046972"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRF +Total Standard Deviation in ln(k): 4.22363885046972""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRF +Total Standard Deviation in ln(k): 4.22363885046972 +""", +) + +entry( + index = 4, + label = "R=RRCl", + kinetics = ArrheniusBM(A=(3.88222e+11,'s^-1'), n=0.497016, w0=(583000,'J/mol'), E0=(230448,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.136255439363637e-14, var=0.03161919660735386, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRCl',), comment="""BM rule fitted to 2 training reactions at node R=RRCl + Total Standard Deviation in ln(k): 0.35647773104983044"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRCl +Total Standard Deviation in ln(k): 0.35647773104983044""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRCl +Total Standard Deviation in ln(k): 0.35647773104983044 +""", +) + +entry( + index = 5, + label = "R=RRBr", + kinetics = ArrheniusBM(A=(6.43889e+11,'s^-1'), n=0.417614, w0=(541000,'J/mol'), E0=(206722,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=5.313180302273313e-15, var=0.004114654083438472, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRBr',), comment="""BM rule fitted to 2 training reactions at node R=RRBr + Total Standard Deviation in ln(k): 0.12859487318856883"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRBr +Total Standard Deviation in ln(k): 0.12859487318856883""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRBr +Total Standard Deviation in ln(k): 0.12859487318856883 +""", +) + +entry( + index = 6, + label = "Root_1R!H-inRing", + kinetics = ArrheniusBM(A=(5.58272e+38,'s^-1'), n=-6.72054, w0=(654062,'J/mol'), E0=(362933,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7477037724139737, var=187.2994685177129, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H-inRing + Total Standard Deviation in ln(k): 29.314934939403578"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 29.314934939403578""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 29.314934939403578 +""", +) + +entry( + index = 7, + label = "Root_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(1.3713e-49,'s^-1'), n=17.8846, w0=(682750,'J/mol'), E0=(-19291.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.1332679864401465, var=62.469623757026056, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 18 training reactions at node Root_N-1R!H-inRing + Total Standard Deviation in ln(k): 21.20494030015974"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 21.20494030015974""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 21.20494030015974 +""", +) + +entry( + index = 8, + label = "R=RRH_2R!H->C", + kinetics = ArrheniusBM(A=(1.08271e+06,'s^-1'), n=1.88564, w0=(705833,'J/mol'), E0=(385816,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08727493123937749, var=70.8101028536366, Tref=1000.0, N=12, data_mean=0.0, correlation='R=RRH_2R!H->C',), comment="""BM rule fitted to 12 training reactions at node R=RRH_2R!H->C + Total Standard Deviation in ln(k): 17.08887663801044"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node R=RRH_2R!H->C +Total Standard Deviation in ln(k): 17.08887663801044""", + longDesc = +""" +BM rule fitted to 12 training reactions at node R=RRH_2R!H->C +Total Standard Deviation in ln(k): 17.08887663801044 +""", +) + +entry( + index = 9, + label = "R=RRH_N-2R!H->C", + kinetics = ArrheniusBM(A=(1.00743e-63,'s^-1'), n=21.9981, w0=(773750,'J/mol'), E0=(-104318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.334877520204761, var=55.61471807692159, Tref=1000.0, N=40, data_mean=0.0, correlation='R=RRH_N-2R!H->C',), comment="""BM rule fitted to 40 training reactions at node R=RRH_N-2R!H->C + Total Standard Deviation in ln(k): 20.816893626170202"""), + rank = 11, + shortDesc = """BM rule fitted to 40 training reactions at node R=RRH_N-2R!H->C +Total Standard Deviation in ln(k): 20.816893626170202""", + longDesc = +""" +BM rule fitted to 40 training reactions at node R=RRH_N-2R!H->C +Total Standard Deviation in ln(k): 20.816893626170202 +""", +) + +entry( + index = 10, + label = "R=RRF_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.72966e+11,'s^-1'), n=0.63878, w0=(741000,'J/mol'), E0=(309287,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRF_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRF_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRF_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRF_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "R=RRCl_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.046e+12,'s^-1'), n=0.380659, w0=(583000,'J/mol'), E0=(231499,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRCl_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRCl_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRCl_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRCl_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "R=RRBr_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.94657e+12,'s^-1'), n=0.28187, w0=(541000,'J/mol'), E0=(207950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRBr_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRBr_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRBr_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRBr_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_1R!H-inRing_2R!H->O", + kinetics = ArrheniusBM(A=(2.28461e+48,'s^-1'), n=-9.5113, w0=(670125,'J/mol'), E0=(344863,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.019225348067713, var=397.1413239627931, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->O + Total Standard Deviation in ln(k): 42.51204015410647"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->O +Total Standard Deviation in ln(k): 42.51204015410647""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->O +Total Standard Deviation in ln(k): 42.51204015410647 +""", +) + +entry( + index = 14, + label = "Root_1R!H-inRing_N-2R!H->O", + kinetics = ArrheniusBM(A=(1.01636e+34,'s^-1'), n=-5.32265, w0=(638000,'J/mol'), E0=(393610,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5954523700504688, var=89.05810578335391, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->O + Total Standard Deviation in ln(k): 20.414917152963604"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->O +Total Standard Deviation in ln(k): 20.414917152963604""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->O +Total Standard Deviation in ln(k): 20.414917152963604 +""", +) + +entry( + index = 15, + label = "Root_N-1R!H-inRing_Ext-4R-R", + kinetics = ArrheniusBM(A=(6.33133e-51,'s^-1'), n=18.2725, w0=(680531,'J/mol'), E0=(-20100.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2497636117827073, var=62.19202547826347, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_Ext-4R-R + Total Standard Deviation in ln(k): 21.46239827561533"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_Ext-4R-R +Total Standard Deviation in ln(k): 21.46239827561533""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_Ext-4R-R +Total Standard Deviation in ln(k): 21.46239827561533 +""", +) + +entry( + index = 16, + label = "Root_N-1R!H-inRing_2R!H->O", + kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(390851,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_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-1R!H-inRing_2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-1R!H-inRing_N-2R!H->O", + kinetics = ArrheniusBM(A=(3431.13,'s^-1'), n=2.77015, w0=(700500,'J/mol'), E0=(389816,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_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_N-1R!H-inRing_N-2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "R=RRH_2R!H->C_3R!H->O", + kinetics = ArrheniusBM(A=(5.3557e+10,'s^-1'), n=0.54333, w0=(783500,'J/mol'), E0=(258137,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.744543208439494, var=21.76789479814339, Tref=1000.0, N=4, data_mean=0.0, correlation='R=RRH_2R!H->C_3R!H->O',), comment="""BM rule fitted to 4 training reactions at node R=RRH_2R!H->C_3R!H->O + Total Standard Deviation in ln(k): 16.24914453213626"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node R=RRH_2R!H->C_3R!H->O +Total Standard Deviation in ln(k): 16.24914453213626""", + longDesc = +""" +BM rule fitted to 4 training reactions at node R=RRH_2R!H->C_3R!H->O +Total Standard Deviation in ln(k): 16.24914453213626 +""", +) + +entry( + index = 19, + label = "R=RRH_2R!H->C_N-3R!H->O", + kinetics = ArrheniusBM(A=(691.512,'s^-1'), n=2.79907, w0=(667000,'J/mol'), E0=(396838,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.2457778380554694e-05, var=19.630402673892018, Tref=1000.0, N=8, data_mean=0.0, correlation='R=RRH_2R!H->C_N-3R!H->O',), comment="""BM rule fitted to 8 training reactions at node R=RRH_2R!H->C_N-3R!H->O + Total Standard Deviation in ln(k): 8.882252685928457"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node R=RRH_2R!H->C_N-3R!H->O +Total Standard Deviation in ln(k): 8.882252685928457""", + longDesc = +""" +BM rule fitted to 8 training reactions at node R=RRH_2R!H->C_N-3R!H->O +Total Standard Deviation in ln(k): 8.882252685928457 +""", +) + +entry( + index = 20, + label = "R=RRH_N-2R!H->C_1R!H-inRing", + kinetics = ArrheniusBM(A=(5.35242e-111,'s^-1'), n=35.5624, w0=(713500,'J/mol'), E0=(-6864.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.1813450113389274, var=13.523163980490862, Tref=1000.0, N=5, data_mean=0.0, correlation='R=RRH_N-2R!H->C_1R!H-inRing',), comment="""BM rule fitted to 5 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing + Total Standard Deviation in ln(k): 12.852950028268305"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing +Total Standard Deviation in ln(k): 12.852950028268305""", + longDesc = +""" +BM rule fitted to 5 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing +Total Standard Deviation in ln(k): 12.852950028268305 +""", +) + +entry( + index = 21, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(4.99947e-08,'s^-1'), n=6.07422, w0=(782357,'J/mol'), E0=(108855,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09402366078013784, var=6.368343445050646, Tref=1000.0, N=35, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing',), comment="""BM rule fitted to 35 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing + Total Standard Deviation in ln(k): 5.295304986721962"""), + rank = 11, + shortDesc = """BM rule fitted to 35 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing +Total Standard Deviation in ln(k): 5.295304986721962""", + longDesc = +""" +BM rule fitted to 35 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing +Total Standard Deviation in ln(k): 5.295304986721962 +""", +) + +entry( + index = 22, + label = "Root_1R!H-inRing_2R!H->O_4R->C", + kinetics = ArrheniusBM(A=(4.26982e+51,'s^-1'), n=-10.4696, w0=(707000,'J/mol'), E0=(388399,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.03348197377688, var=503.91172239380046, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->O_4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C + Total Standard Deviation in ln(k): 47.59893756211577"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C +Total Standard Deviation in ln(k): 47.59893756211577""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C +Total Standard Deviation in ln(k): 47.59893756211577 +""", +) + +entry( + index = 23, + label = "Root_1R!H-inRing_2R!H->O_N-4R->C", + kinetics = ArrheniusBM(A=(4.0435e+11,'s^-1'), n=1.01704, w0=(559500,'J/mol'), E0=(135903,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->O_N-4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_N-4R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_N-4R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_N-4R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 24, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C", + kinetics = ArrheniusBM(A=(4.94263e+27,'s^-1'), n=-3.53747, w0=(645667,'J/mol'), E0=(397998,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.39429740784851586, var=79.15693359946158, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C + Total Standard Deviation in ln(k): 18.826861558707904"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C +Total Standard Deviation in ln(k): 18.826861558707904""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C +Total Standard Deviation in ln(k): 18.826861558707904 +""", +) + +entry( + index = 25, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(6.1544e+10,'s^-1'), n=1.34775, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 26, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C", + kinetics = ArrheniusBM(A=(4.55846e-54,'s^-1'), n=19.1315, w0=(688600,'J/mol'), E0=(-32265.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.9190304711100916, var=62.31989308846797, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C + Total Standard Deviation in ln(k): 20.647654640351583"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C +Total Standard Deviation in ln(k): 20.647654640351583""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C +Total Standard Deviation in ln(k): 20.647654640351583 +""", +) + +entry( + index = 27, + label = "Root_N-1R!H-inRing_Ext-4R-R_N-4R->C", + kinetics = ArrheniusBM(A=(3.81632e+14,'s^-1'), n=-0.222789, w0=(559500,'J/mol'), E0=(147442,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_N-4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_N-4R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_N-4R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_N-4R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 28, + label = "R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.42045e+11,'s^-1'), n=0.348147, w0=(783500,'J/mol'), E0=(260537,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.820318829607209, var=53.338461220560866, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 26.752572636404793"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 26.752572636404793""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 26.752572636404793 +""", +) + +entry( + index = 29, + label = "R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.2434e+08,'s^-1'), n=1.24752, w0=(667000,'J/mol'), E0=(448148,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.514661905379763e-15, var=1.0798182886748988, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 2.0832065327120017"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.0832065327120017""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.0832065327120017 +""", +) + +entry( + index = 30, + label = "R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing", + kinetics = ArrheniusBM(A=(7.49394e+07,'s^-1'), n=1.48444, w0=(667000,'J/mol'), E0=(433270,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.3933273817247035e-17, var=0.07135570365731168, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing + Total Standard Deviation in ln(k): 0.5355146250195205"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing +Total Standard Deviation in ln(k): 0.5355146250195205""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing +Total Standard Deviation in ln(k): 0.5355146250195205 +""", +) + +entry( + index = 31, + label = "R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(0.00718231,'s^-1'), n=4.18606, w0=(667000,'J/mol'), E0=(353377,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.001550250162259541, var=4.524238066970945, Tref=1000.0, N=4, data_mean=0.0, correlation='R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing',), comment="""BM rule fitted to 4 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing + Total Standard Deviation in ln(k): 4.268018008991241"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing +Total Standard Deviation in ln(k): 4.268018008991241""", + longDesc = +""" +BM rule fitted to 4 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing +Total Standard Deviation in ln(k): 4.268018008991241 +""", +) + +entry( + index = 32, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(5.53932e-103,'s^-1'), n=33.2516, w0=(717875,'J/mol'), E0=(26520.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.11406848402925, var=100.54740427363014, Tref=1000.0, N=4, data_mean=0.0, correlation='R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C + Total Standard Deviation in ln(k): 25.413875775358676"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C +Total Standard Deviation in ln(k): 25.413875775358676""", + longDesc = +""" +BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C +Total Standard Deviation in ln(k): 25.413875775358676 +""", +) + +entry( + index = 33, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(8.16507e-20,'s^-1'), n=9.4016, w0=(696000,'J/mol'), E0=(345895,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C", + kinetics = ArrheniusBM(A=(369.554,'s^-1'), n=2.93404, w0=(783500,'J/mol'), E0=(219143,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0005472082513039867, var=11.937605610144706, Tref=1000.0, N=3, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C',), comment="""BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C + Total Standard Deviation in ln(k): 6.9279030325612965"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C +Total Standard Deviation in ln(k): 6.9279030325612965""", + longDesc = +""" +BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C +Total Standard Deviation in ln(k): 6.9279030325612965 +""", +) + +entry( + index = 35, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C", + kinetics = ArrheniusBM(A=(4.75747e-08,'s^-1'), n=6.08079, w0=(782250,'J/mol'), E0=(108691,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09445231092242008, var=6.181523103182803, Tref=1000.0, N=32, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C',), comment="""BM rule fitted to 32 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C + Total Standard Deviation in ln(k): 5.221623832395808"""), + rank = 11, + shortDesc = """BM rule fitted to 32 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C +Total Standard Deviation in ln(k): 5.221623832395808""", + longDesc = +""" +BM rule fitted to 32 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C +Total Standard Deviation in ln(k): 5.221623832395808 +""", +) + +entry( + index = 36, + label = "Root_1R!H-inRing_2R!H->O_4R->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.1761e+10,'s^-1'), n=0.996245, w0=(707000,'J/mol'), E0=(405481,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->O_4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 37, + label = "Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.6259e+11,'s^-1'), n=1.19107, w0=(707000,'J/mol'), E0=(249049,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 38, + label = "Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.23584e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(183610,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->O_4R->C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 39, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.72077e+27,'s^-1'), n=-3.44042, w0=(661000,'J/mol'), E0=(411318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10039660117627135, var=202.96872295847425, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 28.813130432460582"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 28.813130432460582""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 28.813130432460582 +""", +) + +entry( + index = 40, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O", + kinetics = ArrheniusBM(A=(1.14075e+11,'s^-1'), n=0.661493, w0=(707000,'J/mol'), E0=(137159,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.009036944460442313, var=3.893160787334605, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O + Total Standard Deviation in ln(k): 3.9782675584682483"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O +Total Standard Deviation in ln(k): 3.9782675584682483""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O +Total Standard Deviation in ln(k): 3.9782675584682483 +""", +) + +entry( + index = 41, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O", + kinetics = ArrheniusBM(A=(0.0186883,'s^-1'), n=4.43133, w0=(667571,'J/mol'), E0=(217295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0207968007587942, var=77.60676177515224, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O + Total Standard Deviation in ln(k): 20.22546961528413"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O +Total Standard Deviation in ln(k): 20.22546961528413""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O +Total Standard Deviation in ln(k): 20.22546961528413 +""", +) + +entry( + index = 42, + label = "R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_1R!H-inRing", + kinetics = ArrheniusBM(A=(3.62e+09,'s^-1'), n=0.863, w0=(783500,'J/mol'), E0=(256441,'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='R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_1R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_1R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_1R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_1R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 43, + label = "R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(47.4894,'s^-1'), n=3.45583, w0=(783500,'J/mol'), E0=(211246,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_N-1R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_N-1R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_N-1R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_3R!H->O_Ext-1R!H-R_N-1R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 44, + label = "R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R_Ext-2C-R", + kinetics = ArrheniusBM(A=(1.36098e+08,'s^-1'), n=1.19012, w0=(667000,'J/mol'), E0=(448683,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_Ext-1R!H-R_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 45, + label = "R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing_Ext-3CNS-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.885e+08,'s^-1'), n=1.289, w0=(667000,'J/mol'), E0=(434967,'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='R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing_Ext-3CNS-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing_Ext-3CNS-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing_Ext-3CNS-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_1R!H-inRing_Ext-3CNS-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 46, + label = "R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R", + kinetics = ArrheniusBM(A=(0.00471277,'s^-1'), n=4.16871, w0=(667000,'J/mol'), E0=(352927,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0007613343810283129, var=15.08799547963972, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R + Total Standard Deviation in ln(k): 7.7889592924538364"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R +Total Standard Deviation in ln(k): 7.7889592924538364""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R +Total Standard Deviation in ln(k): 7.7889592924538364 +""", +) + +entry( + index = 47, + label = "R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-3CNS-R_Ext-3CNS-R", + kinetics = ArrheniusBM(A=(1.0047e-14,'s^-1'), n=7.69854, w0=(667000,'J/mol'), E0=(314092,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-3CNS-R_Ext-3CNS-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-3CNS-R_Ext-3CNS-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-3CNS-R_Ext-3CNS-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-3CNS-R_Ext-3CNS-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 48, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-5C-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(3.13351e+10,'s^-1'), n=1.04551, w0=(696000,'J/mol'), E0=(308088,'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='R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-5C-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-5C-R_Ext-5C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 49, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_2BrClFINOPSSi->O", + kinetics = ArrheniusBM(A=(1.32464e+12,'s^-1'), n=0.274438, w0=(783500,'J/mol'), E0=(261768,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_2BrClFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_2BrClFINOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_2BrClFINOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_2BrClFINOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 50, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O", + kinetics = ArrheniusBM(A=(2.75702e-111,'s^-1'), n=35.6478, w0=(696000,'J/mol'), E0=(3766.72,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.13041464498520114, var=396.956883152102, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O + Total Standard Deviation in ln(k): 40.2695692716903"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O +Total Standard Deviation in ln(k): 40.2695692716903""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O +Total Standard Deviation in ln(k): 40.2695692716903 +""", +) + +entry( + index = 51, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(220715,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_3R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 52, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(7.53836e-08,'s^-1'), n=6.07166, w0=(770800,'J/mol'), E0=(114168,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.13099338821186063, var=9.018738000809673, Tref=1000.0, N=15, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N',), comment="""BM rule fitted to 15 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N + Total Standard Deviation in ln(k): 6.349591880857525"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N +Total Standard Deviation in ln(k): 6.349591880857525""", + longDesc = +""" +BM rule fitted to 15 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N +Total Standard Deviation in ln(k): 6.349591880857525 +""", +) + +entry( + index = 53, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(5.25627e-09,'s^-1'), n=6.29485, w0=(792353,'J/mol'), E0=(100072,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03458840977957238, var=3.9152356779101396, Tref=1000.0, N=17, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N + Total Standard Deviation in ln(k): 4.053665725295781"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N +Total Standard Deviation in ln(k): 4.053665725295781""", + longDesc = +""" +BM rule fitted to 17 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N +Total Standard Deviation in ln(k): 4.053665725295781 +""", +) + +entry( + index = 54, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_3R!H->O", + kinetics = ArrheniusBM(A=(1.37586e+09,'s^-1'), n=1.6158, w0=(707000,'J/mol'), E0=(400010,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_3R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_3R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_3R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_3R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 55, + label = "Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_N-3R!H->O", + kinetics = ArrheniusBM(A=(1.04679e+11,'s^-1'), n=1.26667, w0=(615000,'J/mol'), E0=(331277,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_N-3R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_N-3R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_N-3R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->O_Ext-4R-R_5R!H->C_Ext-1R!H-R_N-3R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 56, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O", + kinetics = ArrheniusBM(A=(2.94013e+10,'s^-1'), n=0.643401, w0=(707000,'J/mol'), E0=(135159,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.012667890194227573, var=1.650797791675828, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O + Total Standard Deviation in ln(k): 2.607580177782338"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O +Total Standard Deviation in ln(k): 2.607580177782338""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O +Total Standard Deviation in ln(k): 2.607580177782338 +""", +) + +entry( + index = 57, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O", + kinetics = ArrheniusBM(A=(4.38357e+11,'s^-1'), n=0.680785, w0=(707000,'J/mol'), E0=(139148,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005035205293377141, var=3.323033638565507, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O + Total Standard Deviation in ln(k): 3.6671209090375467"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O +Total Standard Deviation in ln(k): 3.6671209090375467""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O +Total Standard Deviation in ln(k): 3.6671209090375467 +""", +) + +entry( + index = 58, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O", + kinetics = ArrheniusBM(A=(6.51536e+18,'s^-1'), n=-1.35134, w0=(707000,'J/mol'), E0=(229626,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06018528106911343, var=22.796947092118742, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O + Total Standard Deviation in ln(k): 9.723057196521008"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O +Total Standard Deviation in ln(k): 9.723057196521008""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O +Total Standard Deviation in ln(k): 9.723057196521008 +""", +) + +entry( + index = 59, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O", + kinetics = ArrheniusBM(A=(1.72788e-69,'s^-1'), n=23.5352, w0=(638000,'J/mol'), E0=(6403.56,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.379186883566722, var=54.494083820318586, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O + Total Standard Deviation in ln(k): 25.801958162081696"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O +Total Standard Deviation in ln(k): 25.801958162081696""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O +Total Standard Deviation in ln(k): 25.801958162081696 +""", +) + +entry( + index = 60, + label = "R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R_Ext-2C-R", + kinetics = ArrheniusBM(A=(1.06419e-14,'s^-1'), n=7.59052, w0=(667000,'J/mol'), E0=(315088,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_2R!H->C_N-3R!H->O_N-1R!H-inRing_Ext-2C-R_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 61, + label = "R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.30649e-17,'s^-1'), n=8.88181, w0=(696000,'J/mol'), E0=(351768,'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='R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-2BrClFINOPSSi->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 62, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R", + kinetics = ArrheniusBM(A=(0.0069583,'s^-1'), n=4.6714, w0=(764000,'J/mol'), E0=(122845,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1651424627226753, var=22.008034577400192, Tref=1000.0, N=6, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R',), comment="""BM rule fitted to 6 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R + Total Standard Deviation in ln(k): 9.819688688599536"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R +Total Standard Deviation in ln(k): 9.819688688599536""", + longDesc = +""" +BM rule fitted to 6 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R +Total Standard Deviation in ln(k): 9.819688688599536 +""", +) + +entry( + index = 63, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.924e-12,'s^-1'), n=7.41156, w0=(798000,'J/mol'), E0=(100918,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02814785294868956, var=2.4051126166491836, Tref=1000.0, N=7, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R',), comment="""BM rule fitted to 7 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R + Total Standard Deviation in ln(k): 3.1797517092518652"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 3.1797517092518652""", + longDesc = +""" +BM rule fitted to 7 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 3.1797517092518652 +""", +) + +entry( + index = 64, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5.0652e-17,'s^-1'), n=8.61669, w0=(696000,'J/mol'), E0=(114142,'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='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 65, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S", + kinetics = ArrheniusBM(A=(1451.65,'s^-1'), n=2.86153, w0=(782000,'J/mol'), E0=(88616.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0027281611629146624, var=0.25096940996256706, Tref=1000.0, N=3, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S',), comment="""BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S + Total Standard Deviation in ln(k): 1.011163744824797"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S +Total Standard Deviation in ln(k): 1.011163744824797""", + longDesc = +""" +BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S +Total Standard Deviation in ln(k): 1.011163744824797 +""", +) + +entry( + index = 66, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S", + kinetics = ArrheniusBM(A=(7.40008e-09,'s^-1'), n=6.26007, w0=(794571,'J/mol'), E0=(102392,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04434060025822515, var=3.223380149674672, Tref=1000.0, N=14, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S',), comment="""BM rule fitted to 14 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S + Total Standard Deviation in ln(k): 3.710664673160185"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S +Total Standard Deviation in ln(k): 3.710664673160185""", + longDesc = +""" +BM rule fitted to 14 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S +Total Standard Deviation in ln(k): 3.710664673160185 +""", +) + +entry( + index = 67, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(1.88124e+11,'s^-1'), n=0.620515, w0=(707000,'J/mol'), E0=(161496,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 68, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.93892e+11,'s^-1'), n=0.308436, w0=(707000,'J/mol'), E0=(125262,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_2R!H->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 69, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(7.46723e+09,'s^-1'), n=1.26362, w0=(707000,'J/mol'), E0=(155669,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 70, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(7.10378e+09,'s^-1'), n=1.08011, w0=(707000,'J/mol'), E0=(118314,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_5R!H->O_N-2R!H->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 71, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing", + kinetics = ArrheniusBM(A=(2.55319e+19,'s^-1'), n=-1.38906, w0=(707000,'J/mol'), E0=(237978,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06960442888512311, var=70.04500144655853, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing + Total Standard Deviation in ln(k): 16.953093099867925"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing +Total Standard Deviation in ln(k): 16.953093099867925""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing +Total Standard Deviation in ln(k): 16.953093099867925 +""", +) + +entry( + index = 72, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_N-2R!H-inRing", + kinetics = ArrheniusBM(A=(3.25127e+09,'s^-1'), n=1.06024, w0=(707000,'J/mol'), E0=(193650,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_N-2R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_N-2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 73, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C", + kinetics = ArrheniusBM(A=(9.02859e+10,'s^-1'), n=0.897938, w0=(615000,'J/mol'), E0=(329302,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.5427792006228003e-15, var=1.8056605877198977, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C + Total Standard Deviation in ln(k): 2.693860168242085"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C +Total Standard Deviation in ln(k): 2.693860168242085""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C +Total Standard Deviation in ln(k): 2.693860168242085 +""", +) + +entry( + index = 74, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C", + kinetics = ArrheniusBM(A=(3.2828e-49,'s^-1'), n=17.5726, w0=(661000,'J/mol'), E0=(63152.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=12.266900299265808, var=104.60586401787772, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C + Total Standard Deviation in ln(k): 51.32518812632626"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C +Total Standard Deviation in ln(k): 51.32518812632626""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C +Total Standard Deviation in ln(k): 51.32518812632626 +""", +) + +entry( + index = 75, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.08866e+12,'s^-1'), n=0.904623, w0=(798000,'J/mol'), E0=(128315,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 76, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.90374e-12,'s^-1'), n=7.4714, w0=(747000,'J/mol'), E0=(111504,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008977972048431664, var=25.44819571736307, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 10.135685333227828"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 10.135685333227828""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 10.135685333227828 +""", +) + +entry( + index = 77, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O", + kinetics = ArrheniusBM(A=(6.38765e-13,'s^-1'), n=7.2873, w0=(798000,'J/mol'), E0=(93037.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0002280656883977197, var=1.1012283446498694, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O',), comment="""BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O + Total Standard Deviation in ln(k): 2.1043305427129404"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O +Total Standard Deviation in ln(k): 2.1043305427129404""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O +Total Standard Deviation in ln(k): 2.1043305427129404 +""", +) + +entry( + index = 78, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_N-3NOS->O", + kinetics = ArrheniusBM(A=(3.3914e-18,'s^-1'), n=8.88799, w0=(696000,'J/mol'), E0=(99361.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_N-3NOS->O',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_N-3NOS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_N-3NOS->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_N-3NOS->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 79, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.25532e-12,'s^-1'), n=7.44142, w0=(798000,'J/mol'), E0=(101179,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02593591017457297, var=2.301699028091677, Tref=1000.0, N=6, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 3.106619632500967"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.106619632500967""", + longDesc = +""" +BM rule fitted to 6 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.106619632500967 +""", +) + +entry( + index = 80, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2896.6,'s^-1'), n=2.78633, w0=(782000,'J/mol'), E0=(88436.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.1408662726283667e-06, var=3.5438674360202764e-06, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.003776812860711284"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.003776812860711284""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.003776812860711284 +""", +) + +entry( + index = 81, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R", + kinetics = ArrheniusBM(A=(0.0209772,'s^-1'), n=4.42143, w0=(798000,'J/mol'), E0=(113580,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07743807259391551, var=11.051793660491557, Tref=1000.0, N=4, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R',), comment="""BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R + Total Standard Deviation in ln(k): 6.859157043210863"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R +Total Standard Deviation in ln(k): 6.859157043210863""", + longDesc = +""" +BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R +Total Standard Deviation in ln(k): 6.859157043210863 +""", +) + +entry( + index = 82, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O", + kinetics = ArrheniusBM(A=(8.92225e-13,'s^-1'), n=7.4058, w0=(798000,'J/mol'), E0=(98563.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008861923565392352, var=0.4546977815207484, Tref=1000.0, N=7, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O',), comment="""BM rule fitted to 7 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O + Total Standard Deviation in ln(k): 1.3740847064275854"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O +Total Standard Deviation in ln(k): 1.3740847064275854""", + longDesc = +""" +BM rule fitted to 7 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O +Total Standard Deviation in ln(k): 1.3740847064275854 +""", +) + +entry( + index = 83, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O", + kinetics = ArrheniusBM(A=(3.47356,'s^-1'), n=3.41468, w0=(782000,'J/mol'), E0=(84374.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0018247295462749092, var=0.10927072150846094, Tref=1000.0, N=3, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O',), comment="""BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O + Total Standard Deviation in ln(k): 0.6672724246289505"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O +Total Standard Deviation in ln(k): 0.6672724246289505""", + longDesc = +""" +BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O +Total Standard Deviation in ln(k): 0.6672724246289505 +""", +) + +entry( + index = 84, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_5CN->C", + kinetics = ArrheniusBM(A=(9.16767e+14,'s^-1'), n=-0.000952816, w0=(707000,'J/mol'), E0=(259509,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_5CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_5CN->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_5CN->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_5CN->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 85, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_N-5CN->C", + kinetics = ArrheniusBM(A=(3.03918e+16,'s^-1'), n=-0.601612, w0=(707000,'J/mol'), E0=(201180,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_N-5CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_N-5CN->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_N-5CN->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_3R!H->O_2R!H-inRing_N-5CN->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 86, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.54394e+12,'s^-1'), n=0.452411, w0=(615000,'J/mol'), E0=(338565,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_5CN->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 87, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_2R!H->O", + kinetics = ArrheniusBM(A=(4.85602e+09,'s^-1'), n=0.739985, w0=(707000,'J/mol'), E0=(196829,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_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-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 88, + label = "Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_N-2R!H->O", + kinetics = ArrheniusBM(A=(8.78669e+12,'s^-1'), n=0.204119, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_N-2R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_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_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_N-2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R-R_4R->C_N-5R!H->O_N-3R!H->O_N-5CN->C_N-2R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 89, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O", + kinetics = ArrheniusBM(A=(1.80649e-12,'s^-1'), n=7.52975, w0=(798000,'J/mol'), E0=(96352.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 90, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O", + kinetics = ArrheniusBM(A=(3.03331e-17,'s^-1'), n=8.87366, w0=(696000,'J/mol'), E0=(111857,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 91, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N", + kinetics = ArrheniusBM(A=(2.68263e-12,'s^-1'), n=7.0124, w0=(798000,'J/mol'), E0=(92391.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 92, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N", + kinetics = ArrheniusBM(A=(1.21696e-13,'s^-1'), n=7.57454, w0=(798000,'J/mol'), E0=(92796.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 93, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(1.39203e-12,'s^-1'), n=7.47279, w0=(798000,'J/mol'), E0=(100454,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.010642990642061315, var=1.0594374868934233, Tref=1000.0, N=5, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 5 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 2.0901945440347314"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 2.0901945440347314""", + longDesc = +""" +BM rule fitted to 5 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 2.0901945440347314 +""", +) + +entry( + index = 94, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(4.60395e-17,'s^-1'), n=8.45822, w0=(798000,'J/mol'), E0=(92240.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 95, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(84839.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 96, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(8.00067e+12,'s^-1'), n=0.391729, w0=(798000,'J/mol'), E0=(133048,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 97, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.20077e-11,'s^-1'), n=7.05311, w0=(798000,'J/mol'), E0=(100604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 98, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_6R!H->N", + kinetics = ArrheniusBM(A=(7.35011e-13,'s^-1'), n=7.36802, w0=(798000,'J/mol'), E0=(89467.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 99, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N", + kinetics = ArrheniusBM(A=(1.29627e-12,'s^-1'), n=7.28519, w0=(798000,'J/mol'), E0=(95221.2,'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='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 100, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N", + kinetics = ArrheniusBM(A=(1.37705e-11,'s^-1'), n=7.06302, w0=(798000,'J/mol'), E0=(99287.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.002576573437552606, var=0.49847519746577057, Tref=1000.0, N=4, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N',), comment="""BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N + Total Standard Deviation in ln(k): 1.4218724180897557"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N +Total Standard Deviation in ln(k): 1.4218724180897557""", + longDesc = +""" +BM rule fitted to 4 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N +Total Standard Deviation in ln(k): 1.4218724180897557 +""", +) + +entry( + index = 101, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N", + kinetics = ArrheniusBM(A=(4.23508e-15,'s^-1'), n=8.07422, w0=(798000,'J/mol'), E0=(95741.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0007128755169677653, var=0.4135380426505177, Tref=1000.0, N=3, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N',), comment="""BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N + Total Standard Deviation in ln(k): 1.290974599679775"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 1.290974599679775""", + longDesc = +""" +BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 1.290974599679775 +""", +) + +entry( + index = 102, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.14944,'s^-1'), n=3.42872, w0=(782000,'J/mol'), E0=(83494.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.0095089636431665e-06, var=0.12475859351859239, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.708101184909454"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.708101184909454""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.708101184909454 +""", +) + +entry( + index = 103, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5.11675e-14,'s^-1'), n=7.85647, w0=(798000,'J/mol'), E0=(100296,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.006581694381035953, var=2.0554669728975608, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 2.8907055234594816"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.8907055234594816""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.8907055234594816 +""", +) + +entry( + index = 104, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N", + kinetics = ArrheniusBM(A=(2.91528e-13,'s^-1'), n=7.66902, w0=(798000,'J/mol'), E0=(98325.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.002146257399877121, var=0.23553441622039636, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N + Total Standard Deviation in ln(k): 0.9783283909230641"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 0.9783283909230641""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 0.9783283909230641 +""", +) + +entry( + index = 105, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(1.797e-10,'s^-1'), n=6.92374, w0=(798000,'J/mol'), E0=(99729.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 106, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R", + kinetics = ArrheniusBM(A=(1.15156e-11,'s^-1'), n=7.07161, w0=(798000,'J/mol'), E0=(100309,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.004246583234148163, var=0.16719270654635635, Tref=1000.0, N=3, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R',), comment="""BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R + Total Standard Deviation in ln(k): 0.8303900377039418"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R +Total Standard Deviation in ln(k): 0.8303900377039418""", + longDesc = +""" +BM rule fitted to 3 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R +Total Standard Deviation in ln(k): 0.8303900377039418 +""", +) + +entry( + index = 107, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R", + kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(97485.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5BrCClFIOPSSi-R_Ext-5BrCClFIOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 108, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O", + kinetics = ArrheniusBM(A=(3.21561e-15,'s^-1'), n=8.08717, w0=(798000,'J/mol'), E0=(97688.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5BrCClFIOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 109, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O", + kinetics = ArrheniusBM(A=(7.48602e-15,'s^-1'), n=8.00071, w0=(798000,'J/mol'), E0=(96400.6,'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='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5BrCClFIOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 110, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(181.401,'s^-1'), n=2.92819, w0=(782000,'J/mol'), E0=(87394.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 111, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->N", + kinetics = ArrheniusBM(A=(3.77636e-11,'s^-1'), n=7.04941, w0=(798000,'J/mol'), E0=(104855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 112, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->N", + kinetics = ArrheniusBM(A=(1.835e-16,'s^-1'), n=8.51386, w0=(798000,'J/mol'), E0=(95477.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->N',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 113, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O", + kinetics = ArrheniusBM(A=(2.33438e-16,'s^-1'), n=8.59067, w0=(798000,'J/mol'), E0=(93265.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 114, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O", + kinetics = ArrheniusBM(A=(1.28848e-11,'s^-1'), n=7.11818, w0=(798000,'J/mol'), E0=(96726.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_2BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 115, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N", + kinetics = ArrheniusBM(A=(9.61654e-11,'s^-1'), n=6.78703, w0=(798000,'J/mol'), E0=(99834.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 116, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(8.29838e-12,'s^-1'), n=7.1247, w0=(798000,'J/mol'), E0=(101583,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.774397504036697e-05, var=0.31280538790524537, Tref=1000.0, N=2, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N + Total Standard Deviation in ln(k): 1.1213232657408565"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N +Total Standard Deviation in ln(k): 1.1213232657408565""", + longDesc = +""" +BM rule fitted to 2 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N +Total Standard Deviation in ln(k): 1.1213232657408565 +""", +) + +entry( + index = 117, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", + kinetics = ArrheniusBM(A=(4.38421e-12,'s^-1'), n=7.22006, w0=(798000,'J/mol'), E0=(103463,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 118, + label = "R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", + kinetics = ArrheniusBM(A=(7.07407e-11,'s^-1'), n=6.82872, w0=(798000,'J/mol'), E0=(100753,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node R=RRH_N-2R!H->C_N-1R!H-inRing_N-3R!H->C_N-2BrClFINOPSSi->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) +