From 5316e3e16bc252395ca90b5693244751a1e16d1b Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 12 Dec 2019 15:27:15 -0500 Subject: [PATCH] generate using improved thermo estimates from SABIC_aromatics and generating resonance structures before calculating thermo --- .../families/R_Recombination/groups.py | 1495 +++++----- .../families/R_Recombination/rules.py | 2495 +++++++++-------- 2 files changed, 2008 insertions(+), 1982 deletions(-) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 3bdfa01621..4ba03d9175 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -47,328 +47,337 @@ entry( index = 2, - label = "Root_1R->H_2R-inRing", + label = "Root_1R->H_2R->S", group = """ 1 * H u1 -2 * C u1 r1 +2 * S u1 """, kinetics = None, ) entry( index = 3, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", + label = "Root_1R->H_2R->S_Ext-2S-R", group = """ -1 * H u1 -2 * C u1 r1 {3,[S,D,T,B]} -3 C ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 C ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C ux {4,[S,D,T,B]} {6,S} -6 C ux {5,S} +1 * H u1 +2 * S u1 r0 {3,[S,D,T,B]} +3 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 4, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R", + label = "Root_1R->H_N-2R->S", group = """ -1 * H u1 -2 * C u1 r1 {3,[S,D,T,B]} -3 C ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 C ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C ux {4,[S,D,T,B]} {6,S} -6 C ux {5,S} {7,[S,D,T,B]} -7 C ux {6,[S,D,T,B]} +1 * H u1 +2 * [O,H,C,N] u1 """, kinetics = None, ) entry( index = 5, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Sp-4R!H-=3R!H", + label = "Root_1R->H_N-2R->S_2CHNO->H", group = """ 1 * H u1 -2 * C u1 r1 {3,S} -3 C ux r1 {2,S} {4,B} -4 C u0 r1 {3,B} {5,[S,D,T,B]} -5 C ux r1 {4,[S,D,T,B]} {6,S} -6 C u0 r1 {5,S} {7,D} -7 C u0 {6,D} +2 * H u1 """, kinetics = None, ) entry( index = 6, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H", + label = "Root_1R->H_N-2R->S_N-2CHNO->H", group = """ -1 * H u1 -2 * C u1 r1 {3,[S,D,T,B]} -3 C ux {2,[S,D,T,B]} {4,[S,D]} -4 C ux {3,[S,D]} {5,[S,D,T,B]} -5 C ux {4,[S,D,T,B]} {6,S} -6 C ux {5,S} {7,[S,D,T,B]} -7 C ux {6,[S,D,T,B]} +1 * H u1 +2 * [O,N,C] u1 """, kinetics = None, ) entry( index = 7, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-3R!H-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing", group = """ -1 * H u1 r0 -2 * C u1 r1 {3,[S,D,T,B]} -3 C u0 r1 {2,[S,D,T,B]} {4,[S,D]} {8,[S,D,T,B]} -4 C ux r1 {3,[S,D]} {5,[S,D,T,B]} -5 C u0 r1 {4,[S,D,T,B]} {6,S} -6 C ux r1 {5,S} {7,[S,D,T,B]} -7 C ux {6,[S,D,T,B]} -8 R!H ux {3,[S,D,T,B]} +1 * H u1 +2 * C u1 r1 """, kinetics = None, ) entry( index = 8, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-4R!H-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H", group = """ -1 * H u1 -2 * C u1 r1 {3,[S,D,T,B]} -3 C ux r1 {2,[S,D,T,B]} {4,[S,D]} -4 C ux r1 {3,[S,D]} {5,[S,D,T,B]} {8,[S,D,T,B]} -5 C ux r1 {4,[S,D,T,B]} {6,S} -6 C ux r1 {5,S} {7,[S,D,T,B]} -7 C ux {6,[S,D,T,B]} -8 R!H ux {4,[S,D,T,B]} +1 * H u1 +2 * C u1 r1 {3,[S,D,T,B]} +3 C ux {2,[S,D,T,B]} {4,S} +4 C ux {3,S} {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 9, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-2R-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO", group = """ -1 * H u1 -2 * C u1 r1 {3,S} {7,[S,D,T,B]} -3 C ux r1 {2,S} {4,[S,D,T,B]} -4 C ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C ux r1 {4,[S,D,T,B]} {6,S} -6 C ux {5,S} -7 R!H ux {2,[S,D,T,B]} +1 * H u1 +2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} +3 C ux {2,[S,D,T,B]} {4,S} +4 C ux {3,S} {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 C ux {2,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 C ux {6,[S,D,T,B]} """, kinetics = None, ) entry( index = 10, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H", group = """ -1 * H u1 -2 * C u1 r1 {3,S} -3 C ux r1 {2,S} {4,[S,D,T,B]} {7,[S,D,T,B]} -4 C ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C ux r1 {4,[S,D,T,B]} {6,S} -6 C ux r1 {5,S} -7 R!H ux {3,[S,D,T,B]} +1 * H u1 r0 +2 * C u1 r1 {3,S} {6,S} +3 C u0 r1 {2,S} {4,S} +4 C ux r1 {3,S} {5,B} +5 C u0 r1 {4,B} {6,[S,D,T,B]} +6 C u0 r1 {2,S} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 C ux {6,[S,D,T,B]} """, kinetics = None, ) entry( index = 11, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H", group = """ 1 * H u1 -2 * C u1 r1 {3,[S,D,T,B]} -3 C u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 C ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C u0 {4,[S,D,T,B]} {6,[B,D,T]} -6 C ux {5,[B,D,T]} +2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} +3 C ux {2,[S,D,T,B]} {4,S} +4 C u0 {3,S} {5,[S,D]} +5 C ux {4,[S,D]} {6,B} +6 C ux {2,[S,D,T,B]} {5,B} {7,B} +7 C u0 {6,B} """, kinetics = None, ) entry( index = 12, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-3R!H-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R", group = """ -1 * H u1 r0 -2 * C u1 r1 {3,[S,D,T,B]} -3 C u0 r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {7,[S,D,T,B]} -4 C ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C u0 r1 {4,[S,D,T,B]} {6,[B,D,T]} -6 C ux r1 {5,[B,D,T]} -7 R!H ux {3,[S,D,T,B]} +1 * H u1 +2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} +3 C ux r1 {2,[S,D,T,B]} {4,S} {8,[S,D,T,B]} +4 C u0 r1 {3,S} {5,[S,D]} +5 C ux r1 {4,[S,D]} {6,B} +6 C ux r1 {2,[S,D,T,B]} {5,B} {7,B} +7 C u0 r1 {6,B} +8 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 13, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R", group = """ -1 * H u1 -2 * C u1 r1 {3,[S,D,T,B]} {7,[S,D,T,B]} -3 C u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 C u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C u0 {4,[S,D,T,B]} {6,[B,D,T]} -6 C u0 {5,[B,D,T]} -7 C u0 {2,[S,D,T,B]} +1 * H u1 +2 * C u1 r1 {3,S} +3 C ux r1 {2,S} {4,S} {6,[S,D,T,B]} +4 C ux r1 {3,S} {5,[S,D,T,B]} +5 C ux r1 {4,[S,D,T,B]} +6 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 14, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_Sp-3R!H-=2R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H", group = """ -1 * H u1 r0 -2 * C u1 r1 {3,B} {7,[S,D,T,B]} -3 C u0 r1 {2,B} {4,[S,D,T,B]} -4 C u0 r1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C u0 r1 {4,[S,D,T,B]} {6,[B,D,T]} -6 C u0 r1 {5,[B,D,T]} -7 C u0 {2,[S,D,T,B]} +1 * H u1 +2 * C u1 r1 {3,[S,D,T,B]} +3 C ux {2,[S,D,T,B]} {4,[B,D]} +4 C ux {3,[B,D]} {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 15, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_N-Sp-3R!H-=2R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R", group = """ -1 * H u1 r0 -2 * C u1 r1 {3,S} {7,[S,D,T,B]} -3 C u0 r1 {2,S} {4,[S,D,T,B]} -4 C u0 r1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 C u0 r1 {4,[S,D,T,B]} {6,[B,D,T]} -6 C u0 r1 {5,[B,D,T]} -7 C u0 {2,[S,D,T,B]} +1 * H u1 +2 * C u1 r1 {3,S} +3 C ux {2,S} {4,D} +4 C u0 {3,D} {5,S} +5 C ux {4,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} +7 R!H ux {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 16, - label = "Root_1R->H_N-2R-inRing", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R", group = """ -1 * H u1 -2 * R u1 r0 +1 * H u1 +2 * C u1 r1 {3,S} {8,[S,D,T,B]} +3 C ux r1 {2,S} {4,D} +4 C u0 r1 {3,D} {5,S} +5 C ux r1 {4,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} +7 R!H ux {5,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 17, - label = "Root_1R->H_N-2R-inRing_2R->H", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R", group = """ -1 * H u1 -2 * H u1 r0 +1 * H u1 +2 * C u1 r1 {3,[S,D,T,B]} +3 C ux r1 {2,[S,D,T,B]} {4,[B,D]} {6,[S,D,T,B]} +4 C ux r1 {3,[B,D]} {5,[S,D,T,B]} +5 C ux r1 {4,[S,D,T,B]} +6 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 18, - label = "Root_1R->H_N-2R-inRing_N-2R->H", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R", group = """ -1 * H u1 -2 * [S,O,N,C] u1 r0 +1 * H u1 +2 * C u1 r1 {3,[S,D,T,B]} {7,[S,D,T,B]} +3 C ux {2,[S,D,T,B]} {4,[B,D]} +4 C ux {3,[B,D]} {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 C ux {5,[S,D,T,B]} +7 C u0 {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 19, - label = "Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO", group = """ 1 * H u1 -2 * S u1 r0 +2 * C u1 r1 {3,B} {7,[S,D,T,B]} +3 C ux r1 {2,B} {4,[B,D]} +4 C ux r1 {3,[B,D]} {5,[S,D,T,B]} +5 C ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 C ux r1 {5,[S,D,T,B]} +7 C u0 {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 20, - label = "Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S_Ext-2S-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO", group = """ -1 * H u1 -2 * S u1 r0 {3,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} +1 * H u1 +2 * C u1 r1 {3,S} {7,[S,D,T,B]} +3 C ux r1 {2,S} {4,[B,D]} +4 C ux r1 {3,[B,D]} {5,[S,D,T,B]} +5 C ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 C ux r1 {5,[S,D,T,B]} +7 C u0 {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 21, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing", group = """ 1 * H u1 -2 * [C,O,N] u1 r0 +2 * [O,N,C] u1 r0 """, kinetics = None, ) entry( index = 22, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R", group = """ -1 * H u1 -2 * C u1 r0 +1 * H u1 +2 * [O,N,C] u1 r0 {3,[S,D,T,B]} +3 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 23, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO", group = """ -1 * H u1 -2 * C u1 r0 {3,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} +1 * H u1 +2 * [O,N,C] u1 r0 {3,D} +3 R!H u0 {2,D} """, kinetics = None, ) entry( index = 24, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O", group = """ -1 * H u1 -2 * C u1 r0 {3,D} -3 R!H ux {2,D} +1 * H u1 +2 * [O,N,C] u1 r0 {3,D} +3 O u0 r0 {2,D} """, kinetics = None, ) entry( index = 25, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R", + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O", + group = +""" +1 * H u1 +2 * [O,N,C] u1 r0 {3,D} +3 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R", group = """ 1 * H u1 @@ -380,13 +389,13 @@ ) entry( - index = 26, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R", + index = 27, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R", group = """ 1 * H u1 2 * C u1 r0 {3,D} {4,S} -3 C u0 {2,D} {5,[S,D,T,B]} +3 C u0 r0 {2,D} {5,[S,D,T,B]} 4 C u0 {2,S} 5 R!H ux {3,[S,D,T,B]} """, @@ -394,20 +403,34 @@ ) entry( - index = 27, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C", + index = 28, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R", group = """ -1 * H u1 -2 * C u1 r0 {3,D} -3 C u0 {2,D} +1 * H u1 +2 * [O,N,C] u1 r0 {3,D} +3 C u0 {2,D} {4,D} +4 R!H u0 {3,D} """, kinetics = None, ) entry( - index = 28, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C_Ext-3C-R", + index = 29, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N", + group = +""" +1 * H u1 r0 +2 * N u1 r0 {3,D} +3 C u0 r0 {2,D} {4,D} +4 R!H u0 r0 {3,D} +""", + kinetics = None, +) + +entry( + index = 30, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N", group = """ 1 * H u1 r0 @@ -419,20 +442,56 @@ ) entry( - index = 29, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_N-3R!H->C", + index = 31, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO", group = """ -1 * H u1 -2 * C u1 r0 {3,D} -3 O ux {2,D} +1 * H u1 +2 * [O,N,C] u1 r0 {3,[B,S,T]} +3 R!H ux {2,[B,S,T]} """, kinetics = None, ) entry( - index = 30, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C", + index = 32, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O", + group = +""" +1 * H u1 +2 * O u1 r0 {3,S} +3 R!H ux {2,S} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O", + group = +""" +1 * H u1 r0 +2 * O u1 r0 {3,S} +3 O ux r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 34, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O", + group = +""" +1 * H u1 r0 +2 * O u1 r0 {3,S} +3 [C,S] ux r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 35, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O", group = """ 1 * H u1 @@ -443,26 +502,26 @@ ) entry( - index = 31, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R", + index = 36, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R", group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} -3 C u0 {2,S} +3 C ux {2,S} 4 C u0 {2,S} """, kinetics = None, ) entry( - index = 32, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R", + index = 37, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R", group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]} -3 C u0 {2,S} +3 C ux {2,S} 4 C u0 {2,S} 5 C ux {2,[S,D,T,B]} """, @@ -470,13 +529,13 @@ ) entry( - index = 33, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R_Ext-5R!H-R_Ext-3R!H-R", + index = 38, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R", group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]} -3 C u0 r0 {2,S} {7,[S,D,T,B]} +3 C ux r0 {2,S} {7,[S,D,T,B]} 4 C u0 r0 {2,S} 5 C ux {2,[S,D,T,B]} {6,D} 6 C u0 r0 {5,D} @@ -486,8 +545,8 @@ ) entry( - index = 34, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R", + index = 39, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R", group = """ 1 * H u1 @@ -500,8 +559,8 @@ ) entry( - index = 35, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R_Ext-4R!H-R", + index = 40, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R", group = """ 1 * H u1 r0 @@ -515,8 +574,8 @@ ) entry( - index = 36, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C", + index = 41, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C", group = """ 1 * H u1 @@ -527,8 +586,8 @@ ) entry( - index = 37, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C", + index = 42, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN", group = """ 1 * H u1 @@ -539,8 +598,8 @@ ) entry( - index = 38, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R", + index = 43, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R", group = """ 1 * H u1 @@ -552,8 +611,8 @@ ) entry( - index = 39, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C", + index = 44, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C", group = """ 1 * H u1 @@ -565,8 +624,8 @@ ) entry( - index = 40, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing", + index = 45, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing", group = """ 1 * H u1 @@ -578,8 +637,8 @@ ) entry( - index = 41, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", + index = 46, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", group = """ 1 * H u1 r0 @@ -593,8 +652,8 @@ ) entry( - index = 42, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + index = 47, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", group = """ 1 * H u1 r0 @@ -608,8 +667,8 @@ ) entry( - index = 43, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing", + index = 48, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing", group = """ 1 * H u1 @@ -621,8 +680,8 @@ ) entry( - index = 44, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C", + index = 49, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C", group = """ 1 * H u1 @@ -634,8 +693,8 @@ ) entry( - index = 45, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C", + index = 50, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C", group = """ 1 * H u1 @@ -647,8 +706,8 @@ ) entry( - index = 46, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C", + index = 51, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C", group = """ 1 * H u1 @@ -660,8 +719,8 @@ ) entry( - index = 47, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing", + index = 52, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing", group = """ 1 * H u1 r0 @@ -673,8 +732,8 @@ ) entry( - index = 48, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing", + index = 53, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing", group = """ 1 * H u1 @@ -686,8 +745,8 @@ ) entry( - index = 49, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R", + index = 54, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R", group = """ 1 * H u1 @@ -700,8 +759,8 @@ ) entry( - index = 50, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C", + index = 55, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN", group = """ 1 * H u1 r0 @@ -712,8 +771,8 @@ ) entry( - index = 51, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_N-3R!H->C", + index = 56, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C", group = """ 1 * H u1 @@ -724,90 +783,41 @@ ) entry( - index = 52, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C", - group = -""" -1 * H u1 -2 * [N,O] u1 r0 -""", - kinetics = None, -) - -entry( - index = 53, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R", - group = -""" -1 * H u1 -2 * [N,O] u1 r0 {3,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} -""", - kinetics = None, -) - -entry( - index = 54, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_2NO->N", - group = -""" -1 * H u1 -2 * N u1 r0 {3,[S,D,T,B]} -3 R!H ux r0 {2,[S,D,T,B]} -""", - kinetics = None, -) - -entry( - index = 55, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N", - group = -""" -1 * H u1 -2 * O u1 r0 {3,S} -3 R!H ux {2,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_3R!H->C", + index = 57, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O", group = """ -1 * H u1 r0 -2 * O u1 r0 {3,S} -3 C ux {2,S} +1 * H u1 +2 * O u1 r0 """, kinetics = None, ) entry( - index = 57, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C", + index = 58, + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O", group = """ 1 * H u1 r0 -2 * O u1 r0 {3,S} -3 O ux {2,S} +2 * C u1 r0 """, kinetics = None, ) entry( - index = 58, + index = 59, label = "Root_N-1R->H", group = """ -1 * [O,Cl,N,S,C,Si] u1 -2 * R u1 +1 * [O,S,C,N] u1 +2 * R u1 """, kinetics = None, ) entry( - index = 59, - label = "Root_N-1R->H_1CClNOSSi->N", + index = 60, + label = "Root_N-1R->H_1CNOS->N", group = """ 1 * N u1 @@ -817,8 +827,8 @@ ) entry( - index = 60, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R", + index = 61, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R", group = """ 1 * N u1 @@ -829,8 +839,8 @@ ) entry( - index = 61, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0", + index = 62, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0", group = """ 1 * N u1 @@ -841,8 +851,8 @@ ) entry( - index = 62, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_2R->C", + index = 63, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C", group = """ 1 * N u1 r0 @@ -853,36 +863,36 @@ ) entry( - index = 63, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C", + index = 64, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C", group = """ 1 * N u1 -2 * [N,O] u1 {3,S} +2 * [O,N] u1 {3,S} 3 R!H u0 {2,S} """, kinetics = None, ) entry( - index = 64, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C", + index = 65, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C", group = """ 1 * N u1 -2 * [N,O] u1 {3,S} +2 * [O,N] u1 {3,S} 3 C u0 {2,S} """, kinetics = None, ) entry( - index = 65, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R", + index = 66, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R", group = """ 1 * N u1 r0 {4,[S,D,T,B]} -2 * [N,O] u1 r0 {3,S} +2 * [O,N] u1 r0 {3,S} 3 C u0 {2,S} 4 R!H ux {1,[S,D,T,B]} """, @@ -890,59 +900,59 @@ ) entry( - index = 66, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C", + index = 67, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C", group = """ 1 * N u1 -2 * [N,O] u1 {3,S} -3 [N,O] u0 {2,S} +2 * [O,N] u1 {3,S} +3 [O,N] u0 {2,S} """, kinetics = None, ) entry( - index = 67, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R", + index = 68, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R", group = """ 1 * N u1 {4,[S,D]} -2 * [N,O] u1 {3,S} -3 [N,O] u0 {2,S} +2 * [O,N] u1 {3,S} +3 [O,N] u0 {2,S} 4 O u0 {1,[S,D]} """, kinetics = None, ) entry( - index = 68, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->N", + index = 69, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O", group = """ 1 * N u1 {4,[S,D]} -2 * N u1 {3,S} -3 [N,O] u0 r0 {2,S} +2 * O u1 {3,S} +3 [O,N] u0 r0 {2,S} 4 O u0 r0 {1,[S,D]} """, kinetics = None, ) entry( - index = 69, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->N", + index = 70, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O", group = """ 1 * N u1 {4,[S,D]} -2 * O u1 {3,S} -3 [N,O] u0 r0 {2,S} +2 * N u1 {3,S} +3 [O,N] u0 r0 {2,S} 4 O u0 r0 {1,[S,D]} """, kinetics = None, ) entry( - index = 70, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0", + index = 71, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0", group = """ 1 * N u1 @@ -953,8 +963,8 @@ ) entry( - index = 71, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R", + index = 72, + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R", group = """ 1 * N u1 r0 {4,[S,D,T,B]} @@ -966,8 +976,8 @@ ) entry( - index = 72, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R", + index = 73, + label = "Root_N-1R->H_1CNOS->N_Ext-1N-R", group = """ 1 * N u1 {3,[S,D,T,B]} @@ -978,8 +988,8 @@ ) entry( - index = 73, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R", + index = 74, + label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R", group = """ 1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -991,8 +1001,8 @@ ) entry( - index = 74, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_2R->C", + index = 75, + label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C", group = """ 1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1004,8 +1014,8 @@ ) entry( - index = 75, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_N-2R->C", + index = 76, + label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C", group = """ 1 * N u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1017,19 +1027,19 @@ ) entry( - index = 76, - label = "Root_N-1R->H_N-1CClNOSSi->N", + index = 77, + label = "Root_N-1R->H_N-1CNOS->N", group = """ -1 * [C,O,S] u1 +1 * [O,C,S] u1 2 * R u1 """, kinetics = None, ) entry( - index = 77, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O", + index = 78, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O", group = """ 1 * O u1 @@ -1039,8 +1049,8 @@ ) entry( - index = 78, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R", + index = 79, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1051,8 +1061,8 @@ ) entry( - index = 79, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R", + index = 80, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1064,8 +1074,8 @@ ) entry( - index = 80, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R", + index = 81, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1078,8 +1088,8 @@ ) entry( - index = 81, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R", + index = 82, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1093,8 +1103,8 @@ ) entry( - index = 82, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R", + index = 83, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R", group = """ 1 * O u1 r0 {3,[S,D,T,B]} @@ -1109,8 +1119,8 @@ ) entry( - index = 83, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R", + index = 84, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R", group = """ 1 * O u1 r0 {3,S} @@ -1126,8 +1136,8 @@ ) entry( - index = 84, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing", + index = 85, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing", group = """ 1 * O u1 r0 {3,S} @@ -1141,8 +1151,8 @@ ) entry( - index = 85, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing", + index = 86, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1156,8 +1166,8 @@ ) entry( - index = 86, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R", + index = 87, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1170,8 +1180,8 @@ ) entry( - index = 87, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H", + index = 88, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H", group = """ 1 * O u1 r0 {3,S} @@ -1184,8 +1194,8 @@ ) entry( - index = 88, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H", + index = 89, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1198,8 +1208,8 @@ ) entry( - index = 89, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing", + index = 90, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1212,8 +1222,8 @@ ) entry( - index = 90, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing", + index = 91, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1226,8 +1236,8 @@ ) entry( - index = 91, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R", + index = 92, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1240,8 +1250,8 @@ ) entry( - index = 92, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R", + index = 93, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1254,8 +1264,8 @@ ) entry( - index = 93, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O", + index = 94, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O", group = """ 1 * O u1 r0 {3,S} @@ -1268,8 +1278,8 @@ ) entry( - index = 94, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O", + index = 95, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O", group = """ 1 * O u1 {3,[S,D,T,B]} @@ -1282,8 +1292,8 @@ ) entry( - index = 95, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R", + index = 96, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R", group = """ 1 * O u1 {3,S} @@ -1297,13 +1307,13 @@ ) entry( - index = 96, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->C", + index = 97, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O", group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} -3 C ux r0 {1,S} +3 O ux r0 {1,S} 4 C u0 {2,[S,D,T,B]} 5 R!H ux {2,[S,D,T,B]} 6 R!H ux {2,[S,D,T,B]} @@ -1312,13 +1322,13 @@ ) entry( - index = 97, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->C", + index = 98, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O", group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} -3 O ux r0 {1,S} +3 C ux r0 {1,S} 4 C u0 {2,[S,D,T,B]} 5 R!H ux {2,[S,D,T,B]} 6 R!H ux {2,[S,D,T,B]} @@ -1327,13 +1337,13 @@ ) entry( - index = 98, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->C", + index = 99, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O", group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} -3 C ux {1,[S,D,T,B]} +3 O ux {1,[S,D,T,B]} 4 C ux {2,[S,D,T,B]} 5 C ux {2,[S,D,T,B]} """, @@ -1341,13 +1351,13 @@ ) entry( - index = 99, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->C", + index = 100, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O", group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} -3 O ux {1,[S,D,T,B]} +3 C ux {1,[S,D,T,B]} 4 C ux {2,[S,D,T,B]} 5 C ux {2,[S,D,T,B]} """, @@ -1355,8 +1365,8 @@ ) entry( - index = 100, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R", + index = 101, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R", group = """ 1 * O u1 {3,S} @@ -1368,8 +1378,8 @@ ) entry( - index = 101, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C", + index = 102, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C", group = """ 1 * O u1 r0 {3,S} @@ -1381,8 +1391,8 @@ ) entry( - index = 102, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C", + index = 103, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C", group = """ 1 * O u1 r0 {3,S} @@ -1394,8 +1404,8 @@ ) entry( - index = 103, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R", + index = 104, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R", group = """ 1 * O u1 {3,S} @@ -1407,34 +1417,34 @@ ) entry( - index = 104, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->C", + index = 105, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O", group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[B,D]} 3 O u1 r0 {1,S} -4 C u0 {2,[B,D]} +4 O u0 {2,[B,D]} """, kinetics = None, ) entry( - index = 105, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->C", + index = 106, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O", group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[B,D]} 3 O u1 r0 {1,S} -4 O u0 {2,[B,D]} +4 C u0 {2,[B,D]} """, kinetics = None, ) entry( - index = 106, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C", + index = 107, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C", group = """ 1 * O u1 {3,S} @@ -1445,92 +1455,92 @@ ) entry( - index = 107, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_3R!H->C", + index = 108, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O", group = """ 1 * O u1 r0 {3,S} -2 * C u1 -3 C ux r0 {1,S} +2 * C u1 r0 +3 O u1 r0 {1,S} """, kinetics = None, ) entry( - index = 108, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->C", + index = 109, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O", group = """ -1 * O u1 r0 {3,S} -2 * C u1 r0 -3 O u1 r0 {1,S} +1 * O u1 r0 {3,S} +2 * C u1 +3 [C,N] ux r0 {1,S} """, kinetics = None, ) entry( - index = 109, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C", + index = 110, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C", group = """ 1 * O u1 {3,[S,D,T,B]} -2 * [S,O] u1 +2 * [O,S] u1 3 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 110, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N", + index = 111, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N", group = """ 1 * O u1 r0 {3,S} -2 * [S,O] u1 +2 * [O,S] u1 3 N ux r0 {1,S} """, kinetics = None, ) entry( - index = 111, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N", + index = 112, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N", group = """ 1 * O u1 {3,[S,D,T,B]} -2 * [S,O] u1 -3 [C,O] ux {1,[S,D,T,B]} +2 * [O,S] u1 +3 [O,C] ux {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 112, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->S", + index = 113, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O", group = """ 1 * O u1 {3,[S,D,T,B]} -2 * S u1 r0 -3 [C,O] ux {1,[S,D,T,B]} +2 * O u1 r0 +3 [O,C] ux {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 113, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->S", + index = 114, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O", group = """ 1 * O u1 {3,[S,D,T,B]} -2 * O u1 r0 -3 [C,O] ux {1,[S,D,T,B]} +2 * S u1 r0 +3 [O,C] ux {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 114, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C", + index = 115, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C", group = """ 1 * O u1 @@ -1540,8 +1550,8 @@ ) entry( - index = 115, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C_Ext-2C-R", + index = 116, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R", group = """ 1 * O u1 r0 @@ -1552,19 +1562,19 @@ ) entry( - index = 116, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C", + index = 117, + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C", group = """ 1 * O u1 -2 * [S,O] u1 r0 +2 * [O,S] u1 r0 """, kinetics = None, ) entry( - index = 117, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O", + index = 118, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O", group = """ 1 * [C,S] u1 @@ -1574,8 +1584,8 @@ ) entry( - index = 118, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C", + index = 119, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C", group = """ 1 * C u1 @@ -1585,8 +1595,8 @@ ) entry( - index = 119, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing", + index = 120, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing", group = """ 1 * C u1 r1 @@ -1596,8 +1606,8 @@ ) entry( - index = 120, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C", + index = 121, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C", group = """ 1 * C u1 r1 {3,S} @@ -1608,8 +1618,8 @@ ) entry( - index = 121, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing", + index = 122, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing", group = """ 1 * C u1 r1 {3,S} @@ -1620,8 +1630,8 @@ ) entry( - index = 122, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing", + index = 123, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing", group = """ 1 * C u1 r1 {3,S} @@ -1632,8 +1642,8 @@ ) entry( - index = 123, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R", + index = 124, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R", group = """ 1 * C u1 r1 {3,S} @@ -1645,8 +1655,8 @@ ) entry( - index = 124, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C", + index = 125, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C", group = """ 1 * C u1 r1 {3,[B,D,T]} @@ -1657,8 +1667,8 @@ ) entry( - index = 125, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R", + index = 126, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R", group = """ 1 * C u1 r1 {3,[B,D,T]} @@ -1670,8 +1680,8 @@ ) entry( - index = 126, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing", + index = 127, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing", group = """ 1 * C u1 r1 {3,B} @@ -1683,8 +1693,8 @@ ) entry( - index = 127, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing", + index = 128, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing", group = """ 1 * C u1 r1 {3,[B,D,T]} @@ -1696,8 +1706,8 @@ ) entry( - index = 128, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R", + index = 129, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R", group = """ 1 * C u1 r1 {3,[B,D,T]} @@ -1709,8 +1719,8 @@ ) entry( - index = 129, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R", + index = 130, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R", group = """ 1 * C u1 r1 {3,[B,D,T]} @@ -1722,8 +1732,8 @@ ) entry( - index = 130, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing", + index = 131, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing", group = """ 1 * C u1 r0 @@ -1733,8 +1743,8 @@ ) entry( - index = 131, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R", + index = 132, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R", group = """ 1 * C u1 r0 @@ -1745,8 +1755,8 @@ ) entry( - index = 132, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R", + index = 133, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R", group = """ 1 * C u1 r0 @@ -1758,8 +1768,8 @@ ) entry( - index = 133, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R", + index = 134, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R", group = """ 1 * C u1 r0 @@ -1772,8 +1782,8 @@ ) entry( - index = 134, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R", + index = 135, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R", group = """ 1 * C u1 r0 {6,[S,D,T,B]} @@ -1787,8 +1797,8 @@ ) entry( - index = 135, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C", + index = 136, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C", group = """ 1 * C u1 r0 {6,[S,D,T,B]} @@ -1802,8 +1812,8 @@ ) entry( - index = 136, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R", + index = 137, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R", group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} @@ -1818,8 +1828,8 @@ ) entry( - index = 137, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R", + index = 138, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R", group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} @@ -1835,8 +1845,8 @@ ) entry( - index = 138, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->C", + index = 139, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O", group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} @@ -1845,14 +1855,14 @@ 4 R!H ux {2,[S,D,T,B]} 5 R!H ux {2,[S,D,T,B]} 6 C ux {1,[S,D,T,B]} -7 C ux {1,[S,D,T,B]} +7 O ux {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 139, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->C", + index = 140, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O", group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} @@ -1861,14 +1871,14 @@ 4 R!H ux {2,[S,D,T,B]} 5 R!H ux {2,[S,D,T,B]} 6 C ux {1,[S,D,T,B]} -7 O ux {1,[S,D,T,B]} +7 C ux {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 140, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R", + index = 141, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R", group = """ 1 * C u1 r0 {6,[S,D,T,B]} @@ -1883,8 +1893,8 @@ ) entry( - index = 141, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C", + index = 142, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C", group = """ 1 * C u1 r0 {6,[S,D,T,B]} @@ -1892,14 +1902,14 @@ 3 R!H ux {2,[S,D,T,B]} 4 R!H ux {2,[S,D,T,B]} 5 R!H ux {2,[S,D,T,B]} -6 [S,N,O,Si,Cl] u0 r0 {1,[S,D,T,B]} +6 [O,Cl,Si,N,S] u0 r0 {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 142, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O", + index = 143, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O", group = """ 1 * C u1 r0 @@ -1911,8 +1921,8 @@ ) entry( - index = 143, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R", + index = 144, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R", group = """ 1 * C u1 r0 {5,[S,D,T,B]} @@ -1925,8 +1935,8 @@ ) entry( - index = 144, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C", + index = 145, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C", group = """ 1 * C u1 r0 {5,[S,D,T,B]} @@ -1939,8 +1949,8 @@ ) entry( - index = 145, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R", + index = 146, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R", group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1954,8 +1964,8 @@ ) entry( - index = 146, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C", + index = 147, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C", group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1969,8 +1979,8 @@ ) entry( - index = 147, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C", + index = 148, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C", group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1978,28 +1988,28 @@ 3 O ux {2,[S,D,T,B]} 4 C ux {2,[S,D,T,B]} 5 C u0 r0 {1,[S,D,T,B]} -6 [S,N,O,Si,Cl] u0 r0 {1,[S,D,T,B]} +6 [O,Cl,Si,N,S] u0 r0 {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 148, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C", + index = 149, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C", group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} 3 O ux {2,[S,D,T,B]} 4 C ux {2,[S,D,T,B]} -5 [S,N,O,Si,Cl] u0 r0 {1,[S,D,T,B]} +5 [O,Cl,Si,N,S] u0 r0 {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 149, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O", + index = 150, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O", group = """ 1 * C u1 r0 @@ -2011,8 +2021,8 @@ ) entry( - index = 150, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R", + index = 151, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R", group = """ 1 * C u1 r0 @@ -2025,8 +2035,8 @@ ) entry( - index = 151, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R", + index = 152, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R", group = """ 1 * C u1 r0 {5,[S,D,T,B]} @@ -2039,8 +2049,8 @@ ) entry( - index = 152, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R", + index = 153, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R", group = """ 1 * C u1 r0 {5,S} @@ -2054,8 +2064,8 @@ ) entry( - index = 153, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R", + index = 154, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R", group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -2069,8 +2079,8 @@ ) entry( - index = 154, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R", + index = 155, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R", group = """ 1 * C u1 r0 @@ -2082,8 +2092,8 @@ ) entry( - index = 155, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R", + index = 156, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R", group = """ 1 * C u1 r0 @@ -2095,8 +2105,8 @@ ) entry( - index = 156, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R", + index = 157, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R", group = """ 1 * C u1 r0 {5,[S,D,T,B]} @@ -2109,8 +2119,8 @@ ) entry( - index = 157, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C", + index = 158, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C", group = """ 1 * C u1 r0 {5,S} @@ -2123,8 +2133,8 @@ ) entry( - index = 158, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing", + index = 159, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing", group = """ 1 * C u1 r0 {5,S} @@ -2137,8 +2147,8 @@ ) entry( - index = 159, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing", + index = 160, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing", group = """ 1 * C u1 r0 {5,S} @@ -2151,8 +2161,8 @@ ) entry( - index = 160, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C", + index = 161, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C", group = """ 1 * C u1 r0 {5,[B,D,T]} @@ -2165,8 +2175,8 @@ ) entry( - index = 161, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R", + index = 162, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R", group = """ 1 * C u1 r0 @@ -2178,8 +2188,8 @@ ) entry( - index = 162, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H", + index = 163, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H", group = """ 1 * C u1 r0 @@ -2191,8 +2201,8 @@ ) entry( - index = 163, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R", + index = 164, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R", group = """ 1 * C u1 r0 {5,S} @@ -2205,8 +2215,8 @@ ) entry( - index = 164, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R", + index = 165, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R", group = """ 1 * C u1 r0 {5,S} @@ -2220,8 +2230,8 @@ ) entry( - index = 165, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H", + index = 166, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H", group = """ 1 * C u1 r0 @@ -2233,8 +2243,8 @@ ) entry( - index = 166, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing", + index = 167, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing", group = """ 1 * C u1 r0 @@ -2246,8 +2256,8 @@ ) entry( - index = 167, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing", + index = 168, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing", group = """ 1 * C u1 r0 @@ -2259,8 +2269,8 @@ ) entry( - index = 168, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R", + index = 169, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R", group = """ 1 * C u1 r0 @@ -2271,8 +2281,8 @@ ) entry( - index = 169, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C", + index = 170, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C", group = """ 1 * C u1 r0 @@ -2283,8 +2293,8 @@ ) entry( - index = 170, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C", + index = 171, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C", group = """ 1 * C u1 r0 @@ -2295,8 +2305,8 @@ ) entry( - index = 171, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R", + index = 172, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R", group = """ 1 * C u1 r0 {4,[S,D,T,B]} @@ -2308,8 +2318,8 @@ ) entry( - index = 172, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C", + index = 173, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C", group = """ 1 * C u1 r0 {4,S} @@ -2321,21 +2331,21 @@ ) entry( - index = 173, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C", + index = 174, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C", group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * C u1 {3,S} 3 C ux r0 {2,S} -4 [S,N,O,Si,Cl] u0 r0 {1,[S,D,T,B]} +4 [O,Cl,Si,N,S] u0 r0 {1,[S,D,T,B]} """, kinetics = None, ) entry( - index = 174, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C", + index = 175, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C", group = """ 1 * C u1 r0 @@ -2346,8 +2356,8 @@ ) entry( - index = 175, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R", + index = 176, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R", group = """ 1 * C u1 r0 {4,[S,D,T,B]} @@ -2359,8 +2369,8 @@ ) entry( - index = 176, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R", + index = 177, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R", group = """ 1 * C u1 r0 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -2373,8 +2383,8 @@ ) entry( - index = 177, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C", + index = 178, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C", group = """ 1 * C u1 r0 @@ -2385,8 +2395,8 @@ ) entry( - index = 178, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R", + index = 179, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R", group = """ 1 * C u1 r0 {4,[S,D,T,B]} @@ -2398,8 +2408,8 @@ ) entry( - index = 179, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R", + index = 180, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R", group = """ 1 * C u1 r0 @@ -2410,8 +2420,8 @@ ) entry( - index = 180, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O", + index = 181, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O", group = """ 1 * C u1 r0 @@ -2422,8 +2432,8 @@ ) entry( - index = 181, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R", + index = 182, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R", group = """ 1 * C u1 r0 {4,D} @@ -2435,8 +2445,8 @@ ) entry( - index = 182, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C", + index = 183, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C", group = """ 1 * C u1 r0 {4,D} @@ -2448,21 +2458,21 @@ ) entry( - index = 183, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C", + index = 184, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C", group = """ 1 * C u1 r0 {4,D} 2 * C u1 r0 {3,[D,T]} 3 O u0 {2,[D,T]} -4 [S,N,O,Si,Cl] u0 r0 {1,D} +4 [O,Cl,Si,N,S] u0 r0 {1,D} """, kinetics = None, ) entry( - index = 184, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O", + index = 185, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O", group = """ 1 * C u1 r0 @@ -2473,8 +2483,8 @@ ) entry( - index = 185, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R", + index = 186, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R", group = """ 1 * C u1 r0 @@ -2485,8 +2495,8 @@ ) entry( - index = 186, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R", + index = 187, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R", group = """ 1 * C u1 r0 @@ -2497,8 +2507,8 @@ ) entry( - index = 187, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R", + index = 188, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R", group = """ 1 * C u1 r0 {4,[S,D,T,B]} @@ -2510,8 +2520,8 @@ ) entry( - index = 188, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C", + index = 189, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C", group = """ 1 * S u1 @@ -2521,8 +2531,8 @@ ) entry( - index = 189, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C_Ext-1S-R", + index = 190, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R", group = """ 1 * S u1 r0 {3,[S,D,T,B]} @@ -2536,194 +2546,195 @@ """ L1: Root L2: Root_1R->H - L3: Root_1R->H_2R-inRing - L4: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H - L5: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R - L6: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Sp-4R!H-=3R!H - L6: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H - L7: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-3R!H-R - L7: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-4R!H-R - L5: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-2R-R - L5: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R - L4: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H - L5: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-3R!H-R - L5: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R - L6: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_Sp-3R!H-=2R - L6: Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_N-Sp-3R!H-=2R - L3: Root_1R->H_N-2R-inRing - L4: Root_1R->H_N-2R-inRing_2R->H - L4: Root_1R->H_N-2R-inRing_N-2R->H - L5: Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S - L6: Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S_Ext-2S-R - L5: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S - L6: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C - L7: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R - L8: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C - L9: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R - L10: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R - L9: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C - L10: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C_Ext-3C-R - L9: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_N-3R!H->C - L8: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C - L9: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R - L10: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R - L11: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R_Ext-5R!H-R_Ext-3R!H-R - L10: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R - L11: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R_Ext-4R!H-R - L9: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C - L10: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C - L11: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R - L12: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C - L13: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing - L14: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H - L14: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H - L13: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing - L12: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C - L13: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C - L13: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C - L14: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing - L14: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing - L15: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R - L10: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C - L9: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_N-3R!H->C - L6: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C - L7: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R - L8: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_2NO->N - L8: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N - L9: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_3R!H->C - L9: Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C + L3: Root_1R->H_2R->S + L4: Root_1R->H_2R->S_Ext-2S-R + L3: Root_1R->H_N-2R->S + L4: Root_1R->H_N-2R->S_2CHNO->H + L4: Root_1R->H_N-2R->S_N-2CHNO->H + L5: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing + L6: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H + L7: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO + L8: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H + L8: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H + L9: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R + L7: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R + L6: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H + L7: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R + L8: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R + L7: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R + L7: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R + L8: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO + L8: Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO + L5: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing + L6: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R + L7: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO + L8: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O + L8: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O + L9: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R + L10: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R + L9: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R + L10: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N + L10: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N + L7: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO + L8: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O + L9: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + L9: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + L8: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O + L9: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + L10: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R + L11: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R + L10: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R + L11: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R + L9: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C + L10: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN + L11: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R + L12: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C + L13: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing + L14: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + L14: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + L13: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing + L12: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C + L13: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C + L13: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C + L14: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing + L14: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing + L15: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R + L10: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN + L9: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C + L6: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O + L6: Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O L2: Root_N-1R->H - L3: Root_N-1R->H_1CClNOSSi->N - L4: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R - L5: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0 - L6: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_2R->C - L6: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C - L7: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C - L8: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R - L7: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C - L8: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R - L9: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->N - L9: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->N - L5: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0 - L6: Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R - L4: Root_N-1R->H_1CClNOSSi->N_Ext-1N-R - L5: Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R - L6: Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_2R->C - L6: Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_N-2R->C - L3: Root_N-1R->H_N-1CClNOSSi->N - L4: Root_N-1R->H_N-1CClNOSSi->N_1COS->O - L5: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R - L6: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R - L7: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H - L10: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing - L10: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R - L7: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R - L10: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->C - L10: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->C - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->C - L9: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->C - L7: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C - L7: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->C - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->C - L6: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C - L7: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_3R!H->C - L7: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->C - L6: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C - L7: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N - L7: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->S - L8: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->S - L5: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C - L6: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C_Ext-2C-R - L5: Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C - L4: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O - L5: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C - L6: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing - L7: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C - L8: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing - L8: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R - L7: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C - L8: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R - L6: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing - L7: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R - L8: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R - L13: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R - L13: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->C - L13: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->C - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R - L13: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C - L13: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R - L8: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing - L8: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R - L12: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R - L8: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C - L9: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R - L10: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R - L11: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R - L5: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C - L6: Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C_Ext-1S-R + L3: Root_N-1R->H_1CNOS->N + L4: Root_N-1R->H_1CNOS->N_Ext-2R-R + L5: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0 + L6: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C + L6: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C + L7: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C + L8: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R + L7: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C + L8: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R + L9: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O + L9: Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O + L5: Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0 + L6: Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R + L4: Root_N-1R->H_1CNOS->N_Ext-1N-R + L5: Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R + L6: Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C + L6: Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C + L3: Root_N-1R->H_N-1CNOS->N + L4: Root_N-1R->H_N-1CNOS->N_1COS->O + L5: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R + L6: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R + L7: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H + L10: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing + L10: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R + L7: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R + L10: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O + L10: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O + L9: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + L7: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C + L7: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O + L6: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C + L7: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O + L7: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O + L6: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C + L7: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N + L7: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + L8: Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O + L5: Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C + L6: Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R + L5: Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C + L4: Root_N-1R->H_N-1CNOS->N_N-1COS->O + L5: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C + L6: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing + L7: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C + L8: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing + L8: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R + L7: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C + L8: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R + L6: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing + L7: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R + L8: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R + L13: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R + L13: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O + L13: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R + L13: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C + L13: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R + L8: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing + L8: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R + L12: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R + L8: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C + L9: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R + L10: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R + L11: Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R + L5: Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C + L6: Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R """ ) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 45719ddecf..576a7900f4 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -20,2851 +20,2866 @@ """ entry( index = 1, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_N-3R!H->C", - kinetics = ArrheniusBM(A=(2.8686e+06,'m^3/(mol*s)'), n=0.425846, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_N-3R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R", + kinetics = ArrheniusBM(A=(7.98328e+06,'m^3/(mol*s)'), n=-8.3375e-07, w0=(122000,'J/mol'), E0=(12200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.6119682562e-08, var=0.123635288982, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R + Total Standard Deviation in ln(k): 0.704901181513"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_N-3R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R +Total Standard Deviation in ln(k): 0.704901181513""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_N-3R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R +Total Standard Deviation in ln(k): 0.704901181513 """, ) entry( index = 2, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(3.25e+08,'m^3/(mol*s)'), n=-0.7, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing", + kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=-1.21605e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 3, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R", - kinetics = ArrheniusBM(A=(1.76637e+07,'m^3/(mol*s)'), n=0.153073, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00248871722291, var=1.13870876508, Tref=1000.0, N=5, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R - Total Standard Deviation in ln(k): 2.14551182899"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O", + kinetics = ArrheniusBM(A=(10935.8,'m^3/(mol*s)'), n=0.77776, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0184655330759, var=0.0205899691821, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O + Total Standard Deviation in ln(k): 0.334059363082"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R -Total Standard Deviation in ln(k): 2.14551182899""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O +Total Standard Deviation in ln(k): 0.334059363082""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R -Total Standard Deviation in ln(k): 2.14551182899 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O +Total Standard Deviation in ln(k): 0.334059363082 """, ) entry( index = 4, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing", - kinetics = ArrheniusBM(A=(2.5021e+10,'m^3/(mol*s)'), n=-0.72284, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21796197679, var=0.116043798991, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing - Total Standard Deviation in ln(k): 1.23056021221"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N", + kinetics = ArrheniusBM(A=(1.32408e+08,'m^3/(mol*s)'), n=-0.361164, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing -Total Standard Deviation in ln(k): 1.23056021221""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing -Total Standard Deviation in ln(k): 1.23056021221 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 5, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O", - kinetics = ArrheniusBM(A=(1.505e+06,'m^3/(mol*s)'), n=1.79841e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H", + kinetics = ArrheniusBM(A=(5.02478e+07,'m^3/(mol*s)'), n=0.0443013, w0=(190171,'J/mol'), E0=(19017.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0678871354549, var=2.2783709969, Tref=1000.0, N=38, correlation='Root_1R->H_N-2R->S_N-2CHNO->H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H + Total Standard Deviation in ln(k): 3.19657269522"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H +Total Standard Deviation in ln(k): 3.19657269522""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H +Total Standard Deviation in ln(k): 3.19657269522 """, ) entry( index = 6, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O", - kinetics = ArrheniusBM(A=(4.52905e+07,'m^3/(mol*s)'), n=-0.17, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.93790333559e-10, var=0.843006791659, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O - Total Standard Deviation in ln(k): 1.84065555863"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O", + kinetics = ArrheniusBM(A=(3.77e+06,'m^3/(mol*s)'), n=-2.20284e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O -Total Standard Deviation in ln(k): 1.84065555863""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O -Total Standard Deviation in ln(k): 1.84065555863 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 7, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O", - kinetics = ArrheniusBM(A=(1.54072e+07,'m^3/(mol*s)'), n=-6.19948e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.142131114327, var=0.0599978326704, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O - Total Standard Deviation in ln(k): 0.848162284374"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C", + kinetics = ArrheniusBM(A=(6.81404e+07,'m^3/(mol*s)'), n=-2.32247e-07, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.00612506154e-08, var=0.119534414219, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C + Total Standard Deviation in ln(k): 0.69311210551"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O -Total Standard Deviation in ln(k): 0.848162284374""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C +Total Standard Deviation in ln(k): 0.69311210551""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O -Total Standard Deviation in ln(k): 0.848162284374 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C +Total Standard Deviation in ln(k): 0.69311210551 """, ) entry( index = 8, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C", - kinetics = ArrheniusBM(A=(7.84783e+07,'m^3/(mol*s)'), n=0.0629272, w0=(201667,'J/mol'), E0=(20166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0177834035034, var=0.220663363462, Tref=1000.0, N=9, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C - Total Standard Deviation in ln(k): 0.986402595487"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O", + kinetics = ArrheniusBM(A=(5250.69,'m^3/(mol*s)'), n=1.27262, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C -Total Standard Deviation in ln(k): 0.986402595487""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C -Total Standard Deviation in ln(k): 0.986402595487 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 9, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R", - kinetics = ArrheniusBM(A=(2.13947e+08,'m^3/(mol*s)'), n=-0.514474, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000121059371351, var=1.09982367998, Tref=1000.0, N=21, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R - Total Standard Deviation in ln(k): 2.10271953737"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN", + kinetics = ArrheniusBM(A=(1.81e+08,'m^3/(mol*s)'), n=-8.9089e-10, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R -Total Standard Deviation in ln(k): 2.10271953737""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R -Total Standard Deviation in ln(k): 2.10271953737 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 10, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C", - kinetics = ArrheniusBM(A=(3.7586e+07,'m^3/(mol*s)'), n=-0.395795, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00722098163323, var=0.0433403113763, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C - Total Standard Deviation in ln(k): 0.435495654232"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O", + kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=-5.81278e-09, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C -Total Standard Deviation in ln(k): 0.435495654232""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C -Total Standard Deviation in ln(k): 0.435495654232 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 11, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(45504,'m^3/(mol*s)'), n=0.740315, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0441547038934, var=0.0, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R - Total Standard Deviation in ln(k): 0.110941467069"""), + label = "Root_1R->H_2R->S_Ext-2S-R", + kinetics = ArrheniusBM(A=(2.19756e+07,'m^3/(mol*s)'), n=0.830529, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R->S_Ext-2S-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R->S_Ext-2S-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R -Total Standard Deviation in ln(k): 0.110941467069""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R->S_Ext-2S-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R -Total Standard Deviation in ln(k): 0.110941467069 +BM rule fitted to 2 training reactions at node Root_1R->H_2R->S_Ext-2S-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 12, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing", - kinetics = ArrheniusBM(A=(3.10427e+07,'m^3/(mol*s)'), n=-0.214439, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R", + kinetics = ArrheniusBM(A=(104369,'m^3/(mol*s)'), n=0.705194, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R + Total Standard Deviation in ln(k): 2.06542394964"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R +Total Standard Deviation in ln(k): 2.06542394964""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R +Total Standard Deviation in ln(k): 2.06542394964 """, ) entry( index = 13, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(5.95927e+08,'m^3/(mol*s)'), n=-0.639165, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0851650107975, var=0.528125578779, Tref=1000.0, N=11, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R - Total Standard Deviation in ln(k): 1.67086850823"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 1.67086850823""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 1.67086850823 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 14, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R", - kinetics = ArrheniusBM(A=(3.63105e+07,'m^3/(mol*s)'), n=-0.118135, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00652285405283, var=0.794920323305, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R - Total Standard Deviation in ln(k): 1.80377688208"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing", + kinetics = ArrheniusBM(A=(3.63222,'m^3/(mol*s)'), n=1.59841, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R -Total Standard Deviation in ln(k): 1.80377688208""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R -Total Standard Deviation in ln(k): 1.80377688208 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 15, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", - kinetics = ArrheniusBM(A=(5.04559e+09,'m^3/(mol*s)'), n=-0.682225, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0359763322856, var=2.58798417273, Tref=1000.0, N=7, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H - Total Standard Deviation in ln(k): 3.31545278443"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(6.79503e+06,'m^3/(mol*s)'), n=0.417452, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 3.31545278443""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 3.31545278443 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 16, - label = "Root_1R->H_N-2R-inRing_N-2R->H", - kinetics = ArrheniusBM(A=(1.27835e+08,'m^3/(mol*s)'), n=0.0610269, w0=(181283,'J/mol'), E0=(18128.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.133043932478, var=9.40764000037, Tref=1000.0, N=30, correlation='Root_1R->H_N-2R-inRing_N-2R->H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H - Total Standard Deviation in ln(k): 6.48317988216"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C", + kinetics = ArrheniusBM(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H -Total Standard Deviation in ln(k): 6.48317988216""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H -Total Standard Deviation in ln(k): 6.48317988216 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 17, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(129687,'m^3/(mol*s)'), n=0.801692, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(1.48138e+06,'m^3/(mol*s)'), n=-0.119415, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 18, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_N-Sp-3R!H-=2R", - kinetics = ArrheniusBM(A=(4.01625e+07,'m^3/(mol*s)'), n=0.214672, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_N-Sp-3R!H-=2R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_N-Sp-3R!H-=2R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O", + kinetics = ArrheniusBM(A=(8.46129e+07,'m^3/(mol*s)'), n=-5.23396e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00433609697246, var=0.183327166906, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O + Total Standard Deviation in ln(k): 0.869256557712"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_N-Sp-3R!H-=2R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O +Total Standard Deviation in ln(k): 0.869256557712""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_N-Sp-3R!H-=2R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O +Total Standard Deviation in ln(k): 0.869256557712 """, ) entry( index = 19, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(9.33146e+06,'m^3/(mol*s)'), n=0.409212, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-3R!H-R + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O", + kinetics = ArrheniusBM(A=(7.75e+08,'m^3/(mol*s)'), n=-0.75, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-3R!H-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-3R!H-R +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 20, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N", - kinetics = ArrheniusBM(A=(1.32408e+08,'m^3/(mol*s)'), n=-0.361164, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C", + kinetics = ArrheniusBM(A=(315400,'m^3/(mol*s)'), n=0.546593, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0328000692469, var=0.856170432709, Tref=1000.0, N=59, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C + Total Standard Deviation in ln(k): 1.93738313973"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C +Total Standard Deviation in ln(k): 1.93738313973""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C +Total Standard Deviation in ln(k): 1.93738313973 """, ) entry( index = 21, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R", - kinetics = ArrheniusBM(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, w0=(139000,'J/mol'), E0=(13900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R - Total Standard Deviation in ln(k): 0.567716674236"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0", + kinetics = ArrheniusBM(A=(1.03124e+31,'m^3/(mol*s)'), n=-7.48856, w0=(79333.3,'J/mol'), E0=(7933.33,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.354218852058, var=34.8187486739, Tref=1000.0, N=6, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0 + Total Standard Deviation in ln(k): 12.7194203157"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R -Total Standard Deviation in ln(k): 0.567716674236""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0 +Total Standard Deviation in ln(k): 12.7194203157""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R -Total Standard Deviation in ln(k): 0.567716674236 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0 +Total Standard Deviation in ln(k): 12.7194203157 """, ) entry( index = 22, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C", - kinetics = ArrheniusBM(A=(8.65419e+10,'m^3/(mol*s)'), n=-1.4012, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.218338226454, var=0.11719079963, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C - Total Standard Deviation in ln(k): 1.23487231009"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing", + kinetics = ArrheniusBM(A=(6.08474e+07,'m^3/(mol*s)'), n=-0.428622, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C -Total Standard Deviation in ln(k): 1.23487231009""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C -Total Standard Deviation in ln(k): 1.23487231009 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 23, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(2.02858e+06,'m^3/(mol*s)'), n=0.504886, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C", + kinetics = ArrheniusBM(A=(3.65367e+06,'m^3/(mol*s)'), n=0.2352, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.470950179139, var=0.481323982295, Tref=1000.0, N=2, correlation='Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C + Total Standard Deviation in ln(k): 2.57412732042"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C +Total Standard Deviation in ln(k): 2.57412732042""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C +Total Standard Deviation in ln(k): 2.57412732042 """, ) entry( index = 24, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(7.04085e+06,'m^3/(mol*s)'), n=-0.0872803, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R", + kinetics = ArrheniusBM(A=(1.1146e+21,'m^3/(mol*s)'), n=-4.68812, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 25, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0", - kinetics = ArrheniusBM(A=(1.03124e+31,'m^3/(mol*s)'), n=-7.48856, w0=(79333.3,'J/mol'), E0=(7933.33,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.354218852058, var=34.8187486739, Tref=1000.0, N=6, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0 - Total Standard Deviation in ln(k): 12.7194203157"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R", + kinetics = ArrheniusBM(A=(1.33755e+09,'m^3/(mol*s)'), n=-0.828757, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0 -Total Standard Deviation in ln(k): 12.7194203157""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0 -Total Standard Deviation in ln(k): 12.7194203157 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 26, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.4834e+08,'m^3/(mol*s)'), n=-0.557189, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00108714239892, var=1.14816174436, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R - Total Standard Deviation in ln(k): 2.15085144951"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C", + kinetics = ArrheniusBM(A=(129687,'m^3/(mol*s)'), n=0.801692, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0247533941213, var=0.0, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C + Total Standard Deviation in ln(k): 0.0621944575911"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 2.15085144951""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C +Total Standard Deviation in ln(k): 0.0621944575911""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 2.15085144951 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C +Total Standard Deviation in ln(k): 0.0621944575911 """, ) entry( index = 27, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R", - kinetics = ArrheniusBM(A=(7.23e+07,'m^3/(mol*s)'), n=-8.53421e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C", + kinetics = ArrheniusBM(A=(1.74988e+07,'m^3/(mol*s)'), n=0.493661, w0=(113000,'J/mol'), E0=(11300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.78036942243, var=24.8279862009, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C + Total Standard Deviation in ln(k): 16.9749844749"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C +Total Standard Deviation in ln(k): 16.9749844749""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C +Total Standard Deviation in ln(k): 16.9749844749 """, ) entry( index = 28, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R", - kinetics = ArrheniusBM(A=(2.14111e+08,'m^3/(mol*s)'), n=-0.500739, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.279825822694, var=1.16058598837, Tref=1000.0, N=6, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R - Total Standard Deviation in ln(k): 2.86279100961"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.62598e+07,'m^3/(mol*s)'), n=0.255122, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R -Total Standard Deviation in ln(k): 2.86279100961""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R -Total Standard Deviation in ln(k): 2.86279100961 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 29, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C", - kinetics = ArrheniusBM(A=(6.75488e+06,'m^3/(mol*s)'), n=0.301153, w0=(110375,'J/mol'), E0=(11037.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0699102737434, var=2.77744018627, Tref=1000.0, N=4, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C - Total Standard Deviation in ln(k): 3.51667604249"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(5.69413e+09,'m^3/(mol*s)'), n=-0.523824, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16007161633, var=0.288590491554, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 1.47914608549"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C -Total Standard Deviation in ln(k): 3.51667604249""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 1.47914608549""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C -Total Standard Deviation in ln(k): 3.51667604249 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 1.47914608549 """, ) entry( index = 30, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->C", - kinetics = ArrheniusBM(A=(3.77e+06,'m^3/(mol*s)'), n=-2.20284e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.52619e+07,'m^3/(mol*s)'), n=-6.53409e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.159897533582, var=0.0656793251983, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 0.915525659817"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 0.915525659817""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 0.915525659817 """, ) entry( index = 31, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C", - kinetics = ArrheniusBM(A=(1.72215e+10,'m^3/(mol*s)'), n=-0.966317, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.100863834071, var=0.318288919583, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C - Total Standard Deviation in ln(k): 1.38444011628"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R", + kinetics = ArrheniusBM(A=(7.82306e+07,'m^3/(mol*s)'), n=0.0632962, w0=(209857,'J/mol'), E0=(20985.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0177752274534, var=0.222667283872, Tref=1000.0, N=7, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R + Total Standard Deviation in ln(k): 0.990648434191"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C -Total Standard Deviation in ln(k): 1.38444011628""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R +Total Standard Deviation in ln(k): 0.990648434191""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C -Total Standard Deviation in ln(k): 1.38444011628 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R +Total Standard Deviation in ln(k): 0.990648434191 """, ) entry( index = 32, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing", - kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=-1.21605e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C", + kinetics = ArrheniusBM(A=(1.53609e+09,'m^3/(mol*s)'), n=-0.946459, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.000724761308015, var=1.22133425516, Tref=1000.0, N=6, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C + Total Standard Deviation in ln(k): 2.2173337826"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 2.2173337826""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 2.2173337826 """, ) entry( index = 33, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C", - kinetics = ArrheniusBM(A=(91220.9,'m^3/(mol*s)'), n=0.645371, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0563208528418, var=0.081353830223, Tref=1000.0, N=8, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C - Total Standard Deviation in ln(k): 0.713312104122"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO", + kinetics = ArrheniusBM(A=(4.01625e+07,'m^3/(mol*s)'), n=0.214672, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C -Total Standard Deviation in ln(k): 0.713312104122""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C -Total Standard Deviation in ln(k): 0.713312104122 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 34, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C", - kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R", + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=-1.34483e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 35, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Sp-4R!H-=3R!H", - kinetics = ArrheniusBM(A=(4.64055e+29,'m^3/(mol*s)'), n=-6.98707, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Sp-4R!H-=3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Sp-4R!H-=3R!H - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO", + kinetics = ArrheniusBM(A=(8.24474e+12,'m^3/(mol*s)'), n=-1.49865, w0=(184786,'J/mol'), E0=(18478.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.381367412635, var=9.46235787476, Tref=1000.0, N=7, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO + Total Standard Deviation in ln(k): 7.12496428854"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Sp-4R!H-=3R!H -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO +Total Standard Deviation in ln(k): 7.12496428854""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Sp-4R!H-=3R!H -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO +Total Standard Deviation in ln(k): 7.12496428854 """, ) entry( index = 36, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_3R!H->C", - kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_3R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R", + kinetics = ArrheniusBM(A=(2.13947e+08,'m^3/(mol*s)'), n=-0.514474, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000121059371351, var=1.09982367998, Tref=1000.0, N=21, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R + Total Standard Deviation in ln(k): 2.10271953737"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_3R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R +Total Standard Deviation in ln(k): 2.10271953737""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_3R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R +Total Standard Deviation in ln(k): 2.10271953737 """, ) entry( index = 37, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R", - kinetics = ArrheniusBM(A=(9.99999e+06,'m^3/(mol*s)'), n=9.65418e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(7.04085e+06,'m^3/(mol*s)'), n=-0.0872803, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 38, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C", - kinetics = ArrheniusBM(A=(5250.69,'m^3/(mol*s)'), n=1.27262, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R", + kinetics = ArrheniusBM(A=(2.57593e+11,'m^3/(mol*s)'), n=-1.2919, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 39, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C", - kinetics = ArrheniusBM(A=(578146,'m^3/(mol*s)'), n=0.175759, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.614494871354, var=0.864366397977, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C - Total Standard Deviation in ln(k): 3.40778537242"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C", + kinetics = ArrheniusBM(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, w0=(75166.7,'J/mol'), E0=(7516.67,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C + Total Standard Deviation in ln(k): 8.21197292804"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C -Total Standard Deviation in ln(k): 3.40778537242""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C +Total Standard Deviation in ln(k): 8.21197292804""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C -Total Standard Deviation in ln(k): 3.40778537242 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C +Total Standard Deviation in ln(k): 8.21197292804 """, ) entry( index = 40, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C", - kinetics = ArrheniusBM(A=(45504,'m^3/(mol*s)'), n=0.740315, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0441547025686, var=0.0, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C - Total Standard Deviation in ln(k): 0.11094146374"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing", + kinetics = ArrheniusBM(A=(6.75496e+10,'m^3/(mol*s)'), n=-1.29253, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C -Total Standard Deviation in ln(k): 0.11094146374""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C -Total Standard Deviation in ln(k): 0.11094146374 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 41, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R", - kinetics = ArrheniusBM(A=(308.407,'m^3/(mol*s)'), n=0.967216, w0=(139000,'J/mol'), E0=(13900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0049236047651, var=0.0302625193734, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R - Total Standard Deviation in ln(k): 0.361117102774"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(6.16957e+06,'m^3/(mol*s)'), n=-1.87134e-07, w0=(122000,'J/mol'), E0=(12200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.52051667475e-07, var=0.241111252513, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O + Total Standard Deviation in ln(k): 0.984387063055"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R -Total Standard Deviation in ln(k): 0.361117102774""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O +Total Standard Deviation in ln(k): 0.984387063055""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R -Total Standard Deviation in ln(k): 0.361117102774 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O +Total Standard Deviation in ln(k): 0.984387063055 """, ) entry( index = 42, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(1.95338e+06,'m^3/(mol*s)'), n=0.346862, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-3R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C", + kinetics = ArrheniusBM(A=(1.03468e+10,'m^3/(mol*s)'), n=-0.848331, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00516292776992, var=0.173847691771, Tref=1000.0, N=2, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C + Total Standard Deviation in ln(k): 0.848847406671"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C +Total Standard Deviation in ln(k): 0.848847406671""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C +Total Standard Deviation in ln(k): 0.848847406671 """, ) entry( index = 43, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R", - kinetics = ArrheniusBM(A=(4.50099e+08,'m^3/(mol*s)'), n=-0.701965, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0017319911826, var=1.36934858384, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R - Total Standard Deviation in ln(k): 2.35027605843"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO", + kinetics = ArrheniusBM(A=(2.2e+08,'m^3/(mol*s)'), n=1.30791e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R -Total Standard Deviation in ln(k): 2.35027605843""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R -Total Standard Deviation in ln(k): 2.35027605843 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 44, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->C", - kinetics = ArrheniusBM(A=(10935.8,'m^3/(mol*s)'), n=0.77776, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0184655330759, var=0.0205899691821, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->C - Total Standard Deviation in ln(k): 0.334059363082"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C", + kinetics = ArrheniusBM(A=(6.64e+07,'m^3/(mol*s)'), n=-0.35, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->C -Total Standard Deviation in ln(k): 0.334059363082""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->C -Total Standard Deviation in ln(k): 0.334059363082 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 45, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(45504,'m^3/(mol*s)'), n=0.740315, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C", + kinetics = ArrheniusBM(A=(8.43648e+08,'m^3/(mol*s)'), n=-0.692983, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.486034813833, var=0.494552119499, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C + Total Standard Deviation in ln(k): 2.63101090859"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 2.63101090859""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 2.63101090859 """, ) entry( index = 46, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->S", - kinetics = ArrheniusBM(A=(2.85887e+07,'m^3/(mol*s)'), n=0.338251, w0=(71000,'J/mol'), E0=(24020.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->S + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->S + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->S +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 47, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C", - kinetics = ArrheniusBM(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, w0=(205250,'J/mol'), E0=(20525,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C - Total Standard Deviation in ln(k): 0.987289785558"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N", + kinetics = ArrheniusBM(A=(403.078,'m^3/(mol*s)'), n=1.76559, w0=(71000,'J/mol'), E0=(13653.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.726705389742, var=5.98513001094, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N + Total Standard Deviation in ln(k): 6.73038215317"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C -Total Standard Deviation in ln(k): 0.987289785558""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N +Total Standard Deviation in ln(k): 6.73038215317""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C -Total Standard Deviation in ln(k): 0.987289785558 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N +Total Standard Deviation in ln(k): 6.73038215317 """, ) entry( index = 48, - label = "Root_N-1R->H", - kinetics = ArrheniusBM(A=(4.12325e+06,'m^3/(mol*s)'), n=0.220072, w0=(146681,'J/mol'), E0=(1439.78,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0578190218441, var=4.89406232774, Tref=1000.0, N=102, correlation='Root_N-1R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H - Total Standard Deviation in ln(k): 4.58025465656"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R", + kinetics = ArrheniusBM(A=(9.99999e+06,'m^3/(mol*s)'), n=9.65418e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H -Total Standard Deviation in ln(k): 4.58025465656""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H -Total Standard Deviation in ln(k): 4.58025465656 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 49, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->C", - kinetics = ArrheniusBM(A=(7.05e+06,'m^3/(mol*s)'), n=8.99479e-09, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->C + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(9.33146e+06,'m^3/(mol*s)'), n=0.409212, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->C +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 50, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C", - kinetics = ArrheniusBM(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, w0=(193067,'J/mol'), E0=(19306.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C - Total Standard Deviation in ln(k): 2.84077927867"""), + label = "Root_N-1R->H", + kinetics = ArrheniusBM(A=(4.12325e+06,'m^3/(mol*s)'), n=0.220072, w0=(146681,'J/mol'), E0=(1439.78,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0580211370054, var=4.8972964562, Tref=1000.0, N=102, correlation='Root_N-1R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H + Total Standard Deviation in ln(k): 4.58222761906"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C -Total Standard Deviation in ln(k): 2.84077927867""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 4.58222761906""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C -Total Standard Deviation in ln(k): 2.84077927867 +BM rule fitted to 2 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 4.58222761906 """, ) entry( index = 51, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C", - kinetics = ArrheniusBM(A=(1.64483e+26,'m^3/(mol*s)'), n=-5.36567, w0=(201667,'J/mol'), E0=(20166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.38384058707, var=325.386444698, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C - Total Standard Deviation in ln(k): 47.1770308805"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O", + kinetics = ArrheniusBM(A=(5.37e+07,'m^3/(mol*s)'), n=0.15395, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.07241189931, var=2.92956615883, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O + Total Standard Deviation in ln(k): 6.12580189805"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C -Total Standard Deviation in ln(k): 47.1770308805""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O +Total Standard Deviation in ln(k): 6.12580189805""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C -Total Standard Deviation in ln(k): 47.1770308805 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O +Total Standard Deviation in ln(k): 6.12580189805 """, ) entry( index = 52, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R", - kinetics = ArrheniusBM(A=(7.98328e+06,'m^3/(mol*s)'), n=-8.3375e-07, w0=(122000,'J/mol'), E0=(12200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.6119682562e-08, var=0.123635288982, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R - Total Standard Deviation in ln(k): 0.704901181513"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O", + kinetics = ArrheniusBM(A=(7.97874e+07,'m^3/(mol*s)'), n=0.0908733, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R -Total Standard Deviation in ln(k): 0.704901181513""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R -Total Standard Deviation in ln(k): 0.704901181513 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 53, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R", - kinetics = ArrheniusBM(A=(1.76793e+10,'m^3/(mol*s)'), n=-1.00291, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R", + kinetics = ArrheniusBM(A=(308.407,'m^3/(mol*s)'), n=0.967216, w0=(139000,'J/mol'), E0=(13900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0049236047651, var=0.0302625193734, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R + Total Standard Deviation in ln(k): 0.361117102774"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R +Total Standard Deviation in ln(k): 0.361117102774""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R +Total Standard Deviation in ln(k): 0.361117102774 """, ) entry( index = 54, - label = "Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S", - kinetics = ArrheniusBM(A=(1.33939e+07,'m^3/(mol*s)'), n=0.524764, w0=(181667,'J/mol'), E0=(18166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.33916110237, var=17.7318816581, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S - Total Standard Deviation in ln(k): 14.3190764254"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H", + kinetics = ArrheniusBM(A=(1.5283e+07,'m^3/(mol*s)'), n=-0.385614, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0775690385099, var=0.0415445018793, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H + Total Standard Deviation in ln(k): 0.603511575689"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S -Total Standard Deviation in ln(k): 14.3190764254""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H +Total Standard Deviation in ln(k): 0.603511575689""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S -Total Standard Deviation in ln(k): 14.3190764254 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H +Total Standard Deviation in ln(k): 0.603511575689 """, ) entry( index = 55, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N", - kinetics = ArrheniusBM(A=(2.61215e+06,'m^3/(mol*s)'), n=0.325758, w0=(143500,'J/mol'), E0=(14350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.336871845639, var=0.241325868577, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N - Total Standard Deviation in ln(k): 1.83123636332"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R", + kinetics = ArrheniusBM(A=(4.50099e+08,'m^3/(mol*s)'), n=-0.701965, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0017319911826, var=1.36934858384, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R + Total Standard Deviation in ln(k): 2.35027605843"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N -Total Standard Deviation in ln(k): 1.83123636332""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R +Total Standard Deviation in ln(k): 2.35027605843""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N -Total Standard Deviation in ln(k): 1.83123636332 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R +Total Standard Deviation in ln(k): 2.35027605843 """, ) entry( index = 56, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C", - kinetics = ArrheniusBM(A=(9.37627e+08,'m^3/(mol*s)'), n=-0.294429, w0=(193565,'J/mol'), E0=(19356.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.802829446258, var=19.2997675727, Tref=1000.0, N=23, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C - Total Standard Deviation in ln(k): 10.8242614663"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O", + kinetics = ArrheniusBM(A=(3e+06,'m^3/(mol*s)'), n=1.10623e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C -Total Standard Deviation in ln(k): 10.8242614663""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C -Total Standard Deviation in ln(k): 10.8242614663 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 57, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C", - kinetics = ArrheniusBM(A=(9.18826e+09,'m^3/(mol*s)'), n=-0.839049, w0=(78500,'J/mol'), E0=(7850,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0465430889647, var=0.673853817501, Tref=1000.0, N=5, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C - Total Standard Deviation in ln(k): 1.76260138417"""), + label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R", + kinetics = ArrheniusBM(A=(1.08281e+07,'m^3/(mol*s)'), n=0.100375, w0=(75166.7,'J/mol'), E0=(7516.67,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.09139294411, var=4.01089233273, Tref=1000.0, N=3, correlation='Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R + Total Standard Deviation in ln(k): 6.75711883075"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C -Total Standard Deviation in ln(k): 1.76260138417""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R +Total Standard Deviation in ln(k): 6.75711883075""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C -Total Standard Deviation in ln(k): 1.76260138417 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R +Total Standard Deviation in ln(k): 6.75711883075 """, ) entry( index = 58, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C", - kinetics = ArrheniusBM(A=(9.3042e+08,'m^3/(mol*s)'), n=-0.614675, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0056097018252, var=3.01068616167, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C - Total Standard Deviation in ln(k): 3.4925765058"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing", + kinetics = ArrheniusBM(A=(4.64183e+06,'m^3/(mol*s)'), n=0.438923, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000133802134542, var=0.433753886377, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing + Total Standard Deviation in ln(k): 1.32065459619"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C -Total Standard Deviation in ln(k): 3.4925765058""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing +Total Standard Deviation in ln(k): 1.32065459619""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C -Total Standard Deviation in ln(k): 3.4925765058 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing +Total Standard Deviation in ln(k): 1.32065459619 """, ) entry( index = 59, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N", - kinetics = ArrheniusBM(A=(403.078,'m^3/(mol*s)'), n=1.76559, w0=(71000,'J/mol'), E0=(13653.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.726705389742, var=5.98513001094, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N - Total Standard Deviation in ln(k): 6.73038215317"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C", + kinetics = ArrheniusBM(A=(9.3042e+08,'m^3/(mol*s)'), n=-0.614675, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0056097018252, var=3.01068616167, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C + Total Standard Deviation in ln(k): 3.4925765058"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N -Total Standard Deviation in ln(k): 6.73038215317""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C +Total Standard Deviation in ln(k): 3.4925765058""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N -Total Standard Deviation in ln(k): 6.73038215317 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C +Total Standard Deviation in ln(k): 3.4925765058 """, ) entry( index = 60, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O", - kinetics = ArrheniusBM(A=(6.16957e+06,'m^3/(mol*s)'), n=-1.87134e-07, w0=(122000,'J/mol'), E0=(12200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.52051667475e-07, var=0.241111252513, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O - Total Standard Deviation in ln(k): 0.984387063055"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing", + kinetics = ArrheniusBM(A=(1.79861e+10,'m^3/(mol*s)'), n=-0.973503, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0958344498313, var=0.310258299277, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing + Total Standard Deviation in ln(k): 1.35744424775"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O -Total Standard Deviation in ln(k): 0.984387063055""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing +Total Standard Deviation in ln(k): 1.35744424775""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O -Total Standard Deviation in ln(k): 0.984387063055 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing +Total Standard Deviation in ln(k): 1.35744424775 """, ) entry( index = 61, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(7.75e+08,'m^3/(mol*s)'), n=-0.75, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R", + kinetics = ArrheniusBM(A=(6.35497e+07,'m^3/(mol*s)'), n=0.0334649, w0=(186521,'J/mol'), E0=(18652.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.265312187046, var=2.03347824868, Tref=1000.0, N=24, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R + Total Standard Deviation in ln(k): 3.5253673363"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R +Total Standard Deviation in ln(k): 3.5253673363""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R +Total Standard Deviation in ln(k): 3.5253673363 """, ) entry( index = 62, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C", - kinetics = ArrheniusBM(A=(9.17499e+07,'m^3/(mol*s)'), n=0.115342, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.08049e+08,'m^3/(mol*s)'), n=-0.685207, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.691788023649, var=1.05747121089, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.79969848986"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.79969848986""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.79969848986 """, ) entry( index = 63, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R_Ext-5R!H-R_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(1.62598e+07,'m^3/(mol*s)'), n=0.255122, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R_Ext-5R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R_Ext-5R!H-R_Ext-3R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R", + kinetics = ArrheniusBM(A=(4.63831e+07,'m^3/(mol*s)'), n=-6.58468e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123271345724, var=1.99454645199, Tref=1000.0, N=6, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R + Total Standard Deviation in ln(k): 2.86222822617"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R_Ext-5R!H-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R +Total Standard Deviation in ln(k): 2.86222822617""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R_Ext-5R!H-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R +Total Standard Deviation in ln(k): 2.86222822617 """, ) entry( index = 64, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(3.40832e+09,'m^3/(mol*s)'), n=-1.11667, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.14473363032e-10, var=3.4189890868, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R - Total Standard Deviation in ln(k): 3.70685712135"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C", + kinetics = ArrheniusBM(A=(5.15801e+06,'m^3/(mol*s)'), n=0.423463, w0=(201667,'J/mol'), E0=(20166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00140340965819, var=0.294742016181, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C + Total Standard Deviation in ln(k): 1.09189979396"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.70685712135""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C +Total Standard Deviation in ln(k): 1.09189979396""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.70685712135 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C +Total Standard Deviation in ln(k): 1.09189979396 """, ) entry( index = 65, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C", - kinetics = ArrheniusBM(A=(6.81404e+07,'m^3/(mol*s)'), n=-2.32247e-07, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.00612506154e-08, var=0.119534414219, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C - Total Standard Deviation in ln(k): 0.69311210551"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C -Total Standard Deviation in ln(k): 0.69311210551""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C -Total Standard Deviation in ln(k): 0.69311210551 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 66, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", - kinetics = ArrheniusBM(A=(3.00842e+07,'m^3/(mol*s)'), n=0.263537, w0=(205250,'J/mol'), E0=(20525,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0585000762605, var=0.199349423787, Tref=1000.0, N=4, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H - Total Standard Deviation in ln(k): 1.04207053369"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing", + kinetics = ArrheniusBM(A=(1.62598e+07,'m^3/(mol*s)'), n=0.255122, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 1.04207053369""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 1.04207053369 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 67, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R", - kinetics = ArrheniusBM(A=(3.24036e+06,'m^3/(mol*s)'), n=3.5707e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.50055194392e-09, var=0.0475248579916, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R - Total Standard Deviation in ln(k): 0.437036213272"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing", + kinetics = ArrheniusBM(A=(601.137,'m^3/(mol*s)'), n=0.87177, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R -Total Standard Deviation in ln(k): 0.437036213272""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R -Total Standard Deviation in ln(k): 0.437036213272 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 68, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O", - kinetics = ArrheniusBM(A=(37804.6,'m^3/(mol*s)'), n=0.550145, w0=(125643,'J/mol'), E0=(-16673.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0547341013006, var=4.25993866024, Tref=1000.0, N=28, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O - Total Standard Deviation in ln(k): 4.27521965564"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(45504,'m^3/(mol*s)'), n=0.740315, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O -Total Standard Deviation in ln(k): 4.27521965564""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O -Total Standard Deviation in ln(k): 4.27521965564 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 69, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C", - kinetics = ArrheniusBM(A=(5.69413e+09,'m^3/(mol*s)'), n=-0.523824, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16007161633, var=0.288590491554, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C - Total Standard Deviation in ln(k): 1.47914608549"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.48129e+07,'m^3/(mol*s)'), n=-0.157514, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C -Total Standard Deviation in ln(k): 1.47914608549""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C -Total Standard Deviation in ln(k): 1.47914608549 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 70, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->S", - kinetics = ArrheniusBM(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->S',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->S + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O", + kinetics = ArrheniusBM(A=(9.04e+06,'m^3/(mol*s)'), n=-5.64022e-08, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->S + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->S +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 71, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C_Ext-2C-R", - kinetics = ArrheniusBM(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C_Ext-2C-R + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N", + kinetics = ArrheniusBM(A=(1.12206e+07,'m^3/(mol*s)'), n=0.314888, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C_Ext-2C-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C_Ext-2C-R +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 72, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing", - kinetics = ArrheniusBM(A=(9.99999e+06,'m^3/(mol*s)'), n=1.28714e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.49162334898e-09, var=0.0, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing - Total Standard Deviation in ln(k): 6.26036017332e-09"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R", + kinetics = ArrheniusBM(A=(9.28426e+17,'m^3/(mol*s)'), n=-3.05017, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.08884453463, var=70.5675449198, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R + Total Standard Deviation in ln(k): 24.6015908735"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing -Total Standard Deviation in ln(k): 6.26036017332e-09""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R +Total Standard Deviation in ln(k): 24.6015908735""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing -Total Standard Deviation in ln(k): 6.26036017332e-09 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R +Total Standard Deviation in ln(k): 24.6015908735 """, ) entry( index = 73, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_2R->C", - kinetics = ArrheniusBM(A=(2.33137e+11,'m^3/(mol*s)'), n=-1.13781, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_2R->C + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing", + kinetics = ArrheniusBM(A=(1.11452e+11,'m^3/(mol*s)'), n=-1.43904, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_2R->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_2R->C +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 74, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0", - kinetics = ArrheniusBM(A=(6.60235e+128,'m^3/(mol*s)'), n=-37.2419, w0=(71000,'J/mol'), E0=(271802,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.394167378209, var=243.949911149, Tref=1000.0, N=2, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0 - Total Standard Deviation in ln(k): 32.3021189072"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C", + kinetics = ArrheniusBM(A=(15.724,'m^3/(mol*s)'), n=2.04268, w0=(71000,'J/mol'), E0=(-696.447,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.461512523709, var=5.42084271959, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C + Total Standard Deviation in ln(k): 5.82714440121"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0 -Total Standard Deviation in ln(k): 32.3021189072""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C +Total Standard Deviation in ln(k): 5.82714440121""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0 -Total Standard Deviation in ln(k): 32.3021189072 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C +Total Standard Deviation in ln(k): 5.82714440121 """, ) entry( index = 75, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R", - kinetics = ArrheniusBM(A=(3.18795e+10,'m^3/(mol*s)'), n=-1.17734, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.298025015457, var=0.3094099417, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R - Total Standard Deviation in ln(k): 1.86393303255"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C", + kinetics = ArrheniusBM(A=(8.65419e+10,'m^3/(mol*s)'), n=-1.4012, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.218338226454, var=0.11719079963, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C + Total Standard Deviation in ln(k): 1.23487231009"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R -Total Standard Deviation in ln(k): 1.86393303255""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C +Total Standard Deviation in ln(k): 1.23487231009""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R -Total Standard Deviation in ln(k): 1.86393303255 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C +Total Standard Deviation in ln(k): 1.23487231009 """, ) entry( index = 76, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C", - kinetics = ArrheniusBM(A=(15.724,'m^3/(mol*s)'), n=2.04268, w0=(71000,'J/mol'), E0=(-696.447,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.461512523709, var=5.42084271959, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C - Total Standard Deviation in ln(k): 5.82714440121"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing", + kinetics = ArrheniusBM(A=(9.99999e+06,'m^3/(mol*s)'), n=1.28714e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.49162334898e-09, var=0.0, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing + Total Standard Deviation in ln(k): 6.26036017332e-09"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C -Total Standard Deviation in ln(k): 5.82714440121""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing +Total Standard Deviation in ln(k): 6.26036017332e-09""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C -Total Standard Deviation in ln(k): 5.82714440121 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing +Total Standard Deviation in ln(k): 6.26036017332e-09 """, ) entry( index = 77, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->C", - kinetics = ArrheniusBM(A=(4.12e+09,'m^3/(mol*s)'), n=-1.1, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C", + kinetics = ArrheniusBM(A=(45504,'m^3/(mol*s)'), n=0.740315, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0441547025686, var=0.0, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C + Total Standard Deviation in ln(k): 0.11094146374"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C +Total Standard Deviation in ln(k): 0.11094146374""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C +Total Standard Deviation in ln(k): 0.11094146374 """, ) entry( index = 78, - label = "Root_1R->H_N-2R-inRing_2R->H", - kinetics = ArrheniusBM(A=(30255.8,'m^3/(mol*s)'), n=0.454367, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0250878995306, var=56.1568697784, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_2R->H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_2R->H - Total Standard Deviation in ln(k): 15.0860960863"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.23e+07,'m^3/(mol*s)'), n=-8.53421e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_2R->H -Total Standard Deviation in ln(k): 15.0860960863""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_2R->H -Total Standard Deviation in ln(k): 15.0860960863 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 79, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C", - kinetics = ArrheniusBM(A=(9.98828e+07,'m^3/(mol*s)'), n=0.00561861, w0=(201667,'J/mol'), E0=(20166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.07954496089, var=4.22925582891, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C - Total Standard Deviation in ln(k): 6.83519320067"""), + label = "Root_1R->H_N-2R->S_2CHNO->H", + kinetics = ArrheniusBM(A=(30255.8,'m^3/(mol*s)'), n=0.454367, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0250878995306, var=56.1568697784, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_2CHNO->H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_2CHNO->H + Total Standard Deviation in ln(k): 15.0860960863"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C -Total Standard Deviation in ln(k): 6.83519320067""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_2CHNO->H +Total Standard Deviation in ln(k): 15.0860960863""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C -Total Standard Deviation in ln(k): 6.83519320067 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_2CHNO->H +Total Standard Deviation in ln(k): 15.0860960863 """, ) entry( index = 80, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R", - kinetics = ArrheniusBM(A=(4.63831e+07,'m^3/(mol*s)'), n=-6.58468e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123271345724, var=1.99454645199, Tref=1000.0, N=6, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R - Total Standard Deviation in ln(k): 2.86222822617"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O", + kinetics = ArrheniusBM(A=(2.63e+08,'m^3/(mol*s)'), n=-1.1, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R -Total Standard Deviation in ln(k): 2.86222822617""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R -Total Standard Deviation in ln(k): 2.86222822617 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 81, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.24e+10,'m^3/(mol*s)'), n=-1.5, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing", + kinetics = ArrheniusBM(A=(8.89521e+07,'m^3/(mol*s)'), n=0.0353438, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 82, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.52619e+07,'m^3/(mol*s)'), n=-6.53409e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.159897533582, var=0.0656793251983, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R - Total Standard Deviation in ln(k): 0.915525659817"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(3.10427e+07,'m^3/(mol*s)'), n=-0.214439, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 0.915525659817""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 0.915525659817 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 83, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R", - kinetics = ArrheniusBM(A=(1.22275e+29,'m^3/(mol*s)'), n=-6.20388, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=10.070721229, var=800.140618875, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R - Total Standard Deviation in ln(k): 82.0107735588"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(5.73063e+08,'m^3/(mol*s)'), n=-0.91824, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R -Total Standard Deviation in ln(k): 82.0107735588""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R -Total Standard Deviation in ln(k): 82.0107735588 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 84, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing", - kinetics = ArrheniusBM(A=(199626,'m^3/(mol*s)'), n=0.610916, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0324341459036, var=0.917134149564, Tref=1000.0, N=50, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing - Total Standard Deviation in ln(k): 2.00136989945"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C", + kinetics = ArrheniusBM(A=(1.72215e+10,'m^3/(mol*s)'), n=-0.966317, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.100863834071, var=0.318288919583, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C + Total Standard Deviation in ln(k): 1.38444011628"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing -Total Standard Deviation in ln(k): 2.00136989945""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C +Total Standard Deviation in ln(k): 1.38444011628""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing -Total Standard Deviation in ln(k): 2.00136989945 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C +Total Standard Deviation in ln(k): 1.38444011628 """, ) entry( index = 85, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R", - kinetics = ArrheniusBM(A=(7.82306e+07,'m^3/(mol*s)'), n=0.0632962, w0=(209857,'J/mol'), E0=(20985.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0177752274534, var=0.222667283872, Tref=1000.0, N=7, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R - Total Standard Deviation in ln(k): 0.990648434191"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R", + kinetics = ArrheniusBM(A=(5.22915e+07,'m^3/(mol*s)'), n=0.181361, w0=(194500,'J/mol'), E0=(19450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.150824113586, var=0.0951888293469, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R + Total Standard Deviation in ln(k): 0.997469697333"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R -Total Standard Deviation in ln(k): 0.990648434191""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R +Total Standard Deviation in ln(k): 0.997469697333""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R -Total Standard Deviation in ln(k): 0.990648434191 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R +Total Standard Deviation in ln(k): 0.997469697333 """, ) entry( index = 86, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R", - kinetics = ArrheniusBM(A=(9.74233e+08,'m^3/(mol*s)'), n=-0.300434, w0=(195524,'J/mol'), E0=(19552.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.837794104455, var=19.9890275553, Tref=1000.0, N=21, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R - Total Standard Deviation in ln(k): 11.0679984731"""), + label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C", + kinetics = ArrheniusBM(A=(2.33137e+11,'m^3/(mol*s)'), n=-1.13781, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R -Total Standard Deviation in ln(k): 11.0679984731""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R -Total Standard Deviation in ln(k): 11.0679984731 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 87, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->N", - kinetics = ArrheniusBM(A=(122000,'m^3/(mol*s)'), n=0.2, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->N + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing", + kinetics = ArrheniusBM(A=(2.46571e+08,'m^3/(mol*s)'), n=-0.461716, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->N + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->N +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 88, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R", - kinetics = ArrheniusBM(A=(3.56381e+06,'m^3/(mol*s)'), n=-0.0535546, w0=(152600,'J/mol'), E0=(15260,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0261245836817, var=0.43760691139, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R - Total Standard Deviation in ln(k): 1.39180927994"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H", + kinetics = ArrheniusBM(A=(6.28654e+07,'m^3/(mol*s)'), n=-0.211676, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00579809229276, var=0.287312654976, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H + Total Standard Deviation in ln(k): 1.0891372184"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R -Total Standard Deviation in ln(k): 1.39180927994""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H +Total Standard Deviation in ln(k): 1.0891372184""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R -Total Standard Deviation in ln(k): 1.39180927994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H +Total Standard Deviation in ln(k): 1.0891372184 """, ) entry( index = 89, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing", - kinetics = ArrheniusBM(A=(5.7e+06,'m^3/(mol*s)'), n=1.36803e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C", + kinetics = ArrheniusBM(A=(9.18826e+09,'m^3/(mol*s)'), n=-0.839049, w0=(78500,'J/mol'), E0=(7850,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0465430889647, var=0.673853817501, Tref=1000.0, N=5, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C + Total Standard Deviation in ln(k): 1.76260138417"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C +Total Standard Deviation in ln(k): 1.76260138417""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C +Total Standard Deviation in ln(k): 1.76260138417 """, ) entry( index = 90, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R", - kinetics = ArrheniusBM(A=(1.08281e+07,'m^3/(mol*s)'), n=0.100375, w0=(75166.7,'J/mol'), E0=(7516.67,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.09139294411, var=4.01089233273, Tref=1000.0, N=3, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R - Total Standard Deviation in ln(k): 6.75711883075"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C", + kinetics = ArrheniusBM(A=(2.41364e+09,'m^3/(mol*s)'), n=-0.390932, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00603156000563, var=0.104335976043, Tref=1000.0, N=4, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C + Total Standard Deviation in ln(k): 0.662705751806"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R -Total Standard Deviation in ln(k): 6.75711883075""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C +Total Standard Deviation in ln(k): 0.662705751806""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R -Total Standard Deviation in ln(k): 6.75711883075 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C +Total Standard Deviation in ln(k): 0.662705751806 """, ) entry( index = 91, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing", - kinetics = ArrheniusBM(A=(6.08474e+07,'m^3/(mol*s)'), n=-0.428622, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R", + kinetics = ArrheniusBM(A=(4.65276e+06,'m^3/(mol*s)'), n=-1.19345e-07, w0=(132200,'J/mol'), E0=(13220,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.53321347418e-07, var=0.780952341849, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R + Total Standard Deviation in ln(k): 1.77161500365"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R +Total Standard Deviation in ln(k): 1.77161500365""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R +Total Standard Deviation in ln(k): 1.77161500365 """, ) entry( index = 92, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(1.51e+07,'m^3/(mol*s)'), n=2.42855e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O", + kinetics = ArrheniusBM(A=(4.52905e+07,'m^3/(mol*s)'), n=-0.17, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.93790333559e-10, var=0.843006791659, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O + Total Standard Deviation in ln(k): 1.84065555863"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O +Total Standard Deviation in ln(k): 1.84065555863""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O +Total Standard Deviation in ln(k): 1.84065555863 """, ) entry( index = 93, - label = "Root_N-1R->H_1CClNOSSi->N", - kinetics = ArrheniusBM(A=(398.587,'m^3/(mol*s)'), n=1.63922, w0=(77730.8,'J/mol'), E0=(49953.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.524765286603, var=8.83723212856, Tref=1000.0, N=13, correlation='Root_N-1R->H_1CClNOSSi->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N - Total Standard Deviation in ln(k): 7.27807842839"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H", + kinetics = ArrheniusBM(A=(2.13385e+08,'m^3/(mol*s)'), n=-0.687855, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N -Total Standard Deviation in ln(k): 7.27807842839""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N -Total Standard Deviation in ln(k): 7.27807842839 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 94, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C", - kinetics = ArrheniusBM(A=(1.03468e+10,'m^3/(mol*s)'), n=-0.848331, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00516292776992, var=0.173847691771, Tref=1000.0, N=2, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C - Total Standard Deviation in ln(k): 0.848847406671"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.67503e+10,'m^3/(mol*s)'), n=-0.732092, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C -Total Standard Deviation in ln(k): 0.848847406671""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C -Total Standard Deviation in ln(k): 0.848847406671 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 95, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R", - kinetics = ArrheniusBM(A=(4.65276e+06,'m^3/(mol*s)'), n=-1.19345e-07, w0=(132200,'J/mol'), E0=(13220,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.53321347418e-07, var=0.780952341849, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R - Total Standard Deviation in ln(k): 1.77161500365"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN", + kinetics = ArrheniusBM(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, w0=(205250,'J/mol'), E0=(20525,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN + Total Standard Deviation in ln(k): 0.987289785558"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R -Total Standard Deviation in ln(k): 1.77161500365""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN +Total Standard Deviation in ln(k): 0.987289785558""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R -Total Standard Deviation in ln(k): 1.77161500365 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN +Total Standard Deviation in ln(k): 0.987289785558 """, ) entry( index = 96, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(8.08049e+08,'m^3/(mol*s)'), n=-0.685207, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.691788023649, var=1.05747121089, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R - Total Standard Deviation in ln(k): 3.79969848986"""), + label = "Root_1R->H_2R->S", + kinetics = ArrheniusBM(A=(1.20053e+07,'m^3/(mol*s)'), n=0.538331, w0=(181667,'J/mol'), E0=(18166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.2341883877, var=16.20347081, Tref=1000.0, N=3, correlation='Root_1R->H_2R->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R->S + Total Standard Deviation in ln(k): 13.6833060254"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.79969848986""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R->S +Total Standard Deviation in ln(k): 13.6833060254""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.79969848986 +BM rule fitted to 2 training reactions at node Root_1R->H_2R->S +Total Standard Deviation in ln(k): 13.6833060254 """, ) entry( index = 97, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_3R!H->C", - kinetics = ArrheniusBM(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_3R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O", + kinetics = ArrheniusBM(A=(37804.6,'m^3/(mol*s)'), n=0.550145, w0=(125643,'J/mol'), E0=(-16673.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0547341013006, var=4.25993866024, Tref=1000.0, N=28, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O + Total Standard Deviation in ln(k): 4.27521965564"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_3R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O +Total Standard Deviation in ln(k): 4.27521965564""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_3R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O +Total Standard Deviation in ln(k): 4.27521965564 """, ) entry( index = 98, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R", - kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=-1.34483e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.63105e+07,'m^3/(mol*s)'), n=-0.118135, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00652285405283, var=0.794920323305, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R + Total Standard Deviation in ln(k): 1.80377688208"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R +Total Standard Deviation in ln(k): 1.80377688208""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R +Total Standard Deviation in ln(k): 1.80377688208 """, ) entry( index = 99, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(4.61526e+07,'m^3/(mol*s)'), n=-0.2125, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.11811042808e-10, var=0.384383286643, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R - Total Standard Deviation in ln(k): 1.24290872788"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R", + kinetics = ArrheniusBM(A=(3.45106e-07,'m^3/(mol*s)'), n=3.72998, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 1.24290872788""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 1.24290872788 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 100, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_N-3R!H->C", - kinetics = ArrheniusBM(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_N-3R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C", + kinetics = ArrheniusBM(A=(3.7586e+07,'m^3/(mol*s)'), n=-0.395795, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00722098163323, var=0.0433403113763, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C + Total Standard Deviation in ln(k): 0.435495654232"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_N-3R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C +Total Standard Deviation in ln(k): 0.435495654232""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_N-3R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C +Total Standard Deviation in ln(k): 0.435495654232 """, ) entry( index = 101, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(7.6895e+08,'m^3/(mol*s)'), n=-0.811251, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.000621224287992, var=1.52046208061, Tref=1000.0, N=7, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R - Total Standard Deviation in ln(k): 2.47353991738"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O", + kinetics = ArrheniusBM(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, w0=(193067,'J/mol'), E0=(19306.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O + Total Standard Deviation in ln(k): 2.84077927867"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R -Total Standard Deviation in ln(k): 2.47353991738""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O +Total Standard Deviation in ln(k): 2.84077927867""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R -Total Standard Deviation in ln(k): 2.47353991738 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O +Total Standard Deviation in ln(k): 2.84077927867 """, ) entry( index = 102, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O", - kinetics = ArrheniusBM(A=(590543,'m^3/(mol*s)'), n=0.538327, w0=(171033,'J/mol'), E0=(17103.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0201293645259, var=3.62478427822, Tref=1000.0, N=61, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O - Total Standard Deviation in ln(k): 3.86736459191"""), + label = "Root_1R->H_N-2R->S", + kinetics = ArrheniusBM(A=(4.98692e+07,'m^3/(mol*s)'), n=0.0447198, w0=(191462,'J/mol'), E0=(19146.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0663544083182, var=2.30770893713, Tref=1000.0, N=40, correlation='Root_1R->H_N-2R->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S + Total Standard Deviation in ln(k): 3.2121417918"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O -Total Standard Deviation in ln(k): 3.86736459191""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S +Total Standard Deviation in ln(k): 3.2121417918""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O -Total Standard Deviation in ln(k): 3.86736459191 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S +Total Standard Deviation in ln(k): 3.2121417918 """, ) entry( index = 103, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C", - kinetics = ArrheniusBM(A=(113109,'m^3/(mol*s)'), n=0.518507, w0=(139000,'J/mol'), E0=(13900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C - Total Standard Deviation in ln(k): 2.8551336178"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H", + kinetics = ArrheniusBM(A=(1.57643e+07,'m^3/(mol*s)'), n=-0.222444, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0398748526415, var=2.83447135176, Tref=1000.0, N=5, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H + Total Standard Deviation in ln(k): 3.47533765731"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C -Total Standard Deviation in ln(k): 2.8551336178""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H +Total Standard Deviation in ln(k): 3.47533765731""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C -Total Standard Deviation in ln(k): 2.8551336178 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H +Total Standard Deviation in ln(k): 3.47533765731 """, ) entry( index = 104, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-2R-R", - kinetics = ArrheniusBM(A=(2.99147e+07,'m^3/(mol*s)'), n=0.155577, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-2R-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO", + kinetics = ArrheniusBM(A=(7.27792e+06,'m^3/(mol*s)'), n=0.315465, w0=(187235,'J/mol'), E0=(18723.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.200606974831, var=0.612647101718, Tref=1000.0, N=17, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO + Total Standard Deviation in ln(k): 2.07317938705"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-2R-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO +Total Standard Deviation in ln(k): 2.07317938705""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-2R-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO +Total Standard Deviation in ln(k): 2.07317938705 """, ) entry( index = 105, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C", - kinetics = ArrheniusBM(A=(1.74988e+07,'m^3/(mol*s)'), n=0.493661, w0=(113000,'J/mol'), E0=(11300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.78036942243, var=24.8279862009, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C - Total Standard Deviation in ln(k): 16.9749844749"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(6.30526e+07,'m^3/(mol*s)'), n=-0.283333, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.50053689359e-11, var=0.305422193575, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 1.10791715097"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C -Total Standard Deviation in ln(k): 16.9749844749""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 1.10791715097""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C -Total Standard Deviation in ln(k): 16.9749844749 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 1.10791715097 """, ) entry( index = 106, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.42839e+09,'m^3/(mol*s)'), n=-0.858081, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.283695694404, var=1.87999745198, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R - Total Standard Deviation in ln(k): 3.46155564072"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O", + kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R -Total Standard Deviation in ln(k): 3.46155564072""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R -Total Standard Deviation in ln(k): 3.46155564072 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 107, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C", - kinetics = ArrheniusBM(A=(1.57e+07,'m^3/(mol*s)'), n=1.44035e-07, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N", + kinetics = ArrheniusBM(A=(2.1534e+07,'m^3/(mol*s)'), n=0.0505704, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00289490297729, var=9.94451676066, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N + Total Standard Deviation in ln(k): 6.32919123293"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N +Total Standard Deviation in ln(k): 6.32919123293""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N +Total Standard Deviation in ln(k): 6.32919123293 """, ) entry( index = 108, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R", - kinetics = ArrheniusBM(A=(5.22915e+07,'m^3/(mol*s)'), n=0.181361, w0=(194500,'J/mol'), E0=(19450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.150824113586, var=0.0951888293469, Tref=1000.0, N=2, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R - Total Standard Deviation in ln(k): 0.997469697333"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R -Total Standard Deviation in ln(k): 0.997469697333""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R -Total Standard Deviation in ln(k): 0.997469697333 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 109, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing", - kinetics = ArrheniusBM(A=(7.49725e+08,'m^3/(mol*s)'), n=-0.546607, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0173097986373, var=0.452291225768, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing - Total Standard Deviation in ln(k): 1.39172842662"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O", + kinetics = ArrheniusBM(A=(122000,'m^3/(mol*s)'), n=0.2, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing -Total Standard Deviation in ln(k): 1.39172842662""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing -Total Standard Deviation in ln(k): 1.39172842662 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 110, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 111, - label = "Root_1R->H", - kinetics = ArrheniusBM(A=(1.6326e+08,'m^3/(mol*s)'), n=0.00413565, w0=(190779,'J/mol'), E0=(19077.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0619105688366, var=7.34417314112, Tref=1000.0, N=43, correlation='Root_1R->H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H - Total Standard Deviation in ln(k): 5.58841330597"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.12455e+08,'m^3/(mol*s)'), n=-0.428757, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H -Total Standard Deviation in ln(k): 5.58841330597""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H -Total Standard Deviation in ln(k): 5.58841330597 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 112, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(3.48129e+07,'m^3/(mol*s)'), n=-0.157514, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing", + kinetics = ArrheniusBM(A=(199626,'m^3/(mol*s)'), n=0.610916, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0324341459036, var=0.917134149564, Tref=1000.0, N=50, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing + Total Standard Deviation in ln(k): 2.00136989945"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing +Total Standard Deviation in ln(k): 2.00136989945""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing +Total Standard Deviation in ln(k): 2.00136989945 """, ) entry( index = 113, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R", - kinetics = ArrheniusBM(A=(104369,'m^3/(mol*s)'), n=0.705194, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R - Total Standard Deviation in ln(k): 2.06542394964"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O", + kinetics = ArrheniusBM(A=(7.05e+06,'m^3/(mol*s)'), n=8.99479e-09, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R -Total Standard Deviation in ln(k): 2.06542394964""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R -Total Standard Deviation in ln(k): 2.06542394964 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 114, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing", - kinetics = ArrheniusBM(A=(601.137,'m^3/(mol*s)'), n=0.87177, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R", + kinetics = ArrheniusBM(A=(1.76637e+07,'m^3/(mol*s)'), n=0.153073, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00248871722291, var=1.13870876508, Tref=1000.0, N=5, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + Total Standard Deviation in ln(k): 2.14551182899"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R +Total Standard Deviation in ln(k): 2.14551182899""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R +Total Standard Deviation in ln(k): 2.14551182899 """, ) entry( index = 115, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(1.55409e+91,'m^3/(mol*s)'), n=-24.7026, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R", + kinetics = ArrheniusBM(A=(5.66445e+06,'m^3/(mol*s)'), n=-0.45, w0=(77250,'J/mol'), E0=(7725,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.16655300091e-16, var=3.401841873, Tref=1000.0, N=2, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R + Total Standard Deviation in ln(k): 3.69754995947"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R +Total Standard Deviation in ln(k): 3.69754995947""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R +Total Standard Deviation in ln(k): 3.69754995947 """, ) entry( index = 116, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->N", - kinetics = ArrheniusBM(A=(2.63e+08,'m^3/(mol*s)'), n=-1.1, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->N - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0", + kinetics = ArrheniusBM(A=(6.60235e+128,'m^3/(mol*s)'), n=-37.2419, w0=(71000,'J/mol'), E0=(271802,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.394167378209, var=243.949911149, Tref=1000.0, N=2, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0 + Total Standard Deviation in ln(k): 32.3021189072"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->N -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0 +Total Standard Deviation in ln(k): 32.3021189072""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->N -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0 +Total Standard Deviation in ln(k): 32.3021189072 """, ) entry( index = 117, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing", - kinetics = ArrheniusBM(A=(1.77136e+06,'m^3/(mol*s)'), n=0.0494766, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0355540882513, var=0.00255574629843, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing", + kinetics = ArrheniusBM(A=(1.77136e+06,'m^3/(mol*s)'), n=0.0494766, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0355540882513, var=0.00255574629843, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing Total Standard Deviation in ln(k): 0.190680037989"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing Total Standard Deviation in ln(k): 0.190680037989""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing Total Standard Deviation in ln(k): 0.190680037989 """, ) entry( index = 118, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R", - kinetics = ArrheniusBM(A=(1.62598e+07,'m^3/(mol*s)'), n=0.255122, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00414786628487, var=0.0, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R - Total Standard Deviation in ln(k): 0.0104217745851"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.40832e+09,'m^3/(mol*s)'), n=-1.11667, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.14473363032e-10, var=3.4189890868, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.70685712135"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R -Total Standard Deviation in ln(k): 0.0104217745851""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.70685712135""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-2C-R -Total Standard Deviation in ln(k): 0.0104217745851 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.70685712135 """, ) entry( index = 119, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing", - kinetics = ArrheniusBM(A=(8.89521e+07,'m^3/(mol*s)'), n=0.0353438, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(3.17094e+06,'m^3/(mol*s)'), n=0.460394, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 120, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing", - kinetics = ArrheniusBM(A=(1.11452e+11,'m^3/(mol*s)'), n=-1.43904, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C", + kinetics = ArrheniusBM(A=(7.84783e+07,'m^3/(mol*s)'), n=0.0629272, w0=(201667,'J/mol'), E0=(20166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0177834035034, var=0.220663363462, Tref=1000.0, N=9, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C + Total Standard Deviation in ln(k): 0.986402595487"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C +Total Standard Deviation in ln(k): 0.986402595487""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C +Total Standard Deviation in ln(k): 0.986402595487 """, ) entry( index = 121, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_2R->C", - kinetics = ArrheniusBM(A=(6.89518e+73,'m^3/(mol*s)'), n=-21.0166, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_2R->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H", + kinetics = ArrheniusBM(A=(3.20048e+07,'m^3/(mol*s)'), n=0.198453, w0=(190779,'J/mol'), E0=(19077.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0115767819513, var=3.42756550074, Tref=1000.0, N=43, correlation='Root_1R->H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H + Total Standard Deviation in ln(k): 3.74059086132"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_2R->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 3.74059086132""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_2R->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 3.74059086132 """, ) entry( index = 122, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H", - kinetics = ArrheniusBM(A=(4.97333e+06,'m^3/(mol*s)'), n=0.298336, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00838141925469, var=0.779307072033, Tref=1000.0, N=3, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H - Total Standard Deviation in ln(k): 1.79080630403"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.80332e+07,'m^3/(mol*s)'), n=0.127561, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00207394171242, var=4.85073603852, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 4.42051694063"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H -Total Standard Deviation in ln(k): 1.79080630403""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.42051694063""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-Sp-4R!H-=3R!H -Total Standard Deviation in ln(k): 1.79080630403 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.42051694063 """, ) entry( index = 123, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.8345e+07,'m^3/(mol*s)'), n=-0.175, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.38215142465e-09, var=1.02308715893, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 2.02774485734"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.02774485734""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.02774485734 """, ) entry( index = 124, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R", - kinetics = ArrheniusBM(A=(3.45106e-07,'m^3/(mol*s)'), n=3.72998, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing", + kinetics = ArrheniusBM(A=(6.35832e+07,'m^3/(mol*s)'), n=0.0354724, w0=(181241,'J/mol'), E0=(18124.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.256587721226, var=1.96898110437, Tref=1000.0, N=27, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing + Total Standard Deviation in ln(k): 3.45774478839"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing +Total Standard Deviation in ln(k): 3.45774478839""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing +Total Standard Deviation in ln(k): 3.45774478839 """, ) entry( index = 125, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R", - kinetics = ArrheniusBM(A=(106477,'m^3/(mol*s)'), n=0.348287, w0=(140789,'J/mol'), E0=(14078.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R - Total Standard Deviation in ln(k): 3.32718707999"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R", + kinetics = ArrheniusBM(A=(3.56381e+06,'m^3/(mol*s)'), n=-0.0535546, w0=(152600,'J/mol'), E0=(15260,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0261245836817, var=0.43760691139, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R + Total Standard Deviation in ln(k): 1.39180927994"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R -Total Standard Deviation in ln(k): 3.32718707999""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R +Total Standard Deviation in ln(k): 1.39180927994""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R -Total Standard Deviation in ln(k): 3.32718707999 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R +Total Standard Deviation in ln(k): 1.39180927994 """, ) entry( index = 126, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C", - kinetics = ArrheniusBM(A=(129687,'m^3/(mol*s)'), n=0.801692, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0247533941213, var=0.0, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C - Total Standard Deviation in ln(k): 0.0621944575911"""), + label = "Root_N-1R->H_1CNOS->N_Ext-1N-R", + kinetics = ArrheniusBM(A=(6.74236e+06,'m^3/(mol*s)'), n=0.142499, w0=(77250,'J/mol'), E0=(7725,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0607054911525, var=1.94482475529, Tref=1000.0, N=4, correlation='Root_N-1R->H_1CNOS->N_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R + Total Standard Deviation in ln(k): 2.94826923214"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C -Total Standard Deviation in ln(k): 0.0621944575911""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R +Total Standard Deviation in ln(k): 2.94826923214""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C -Total Standard Deviation in ln(k): 0.0621944575911 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-1N-R +Total Standard Deviation in ln(k): 2.94826923214 """, ) entry( index = 127, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R", - kinetics = ArrheniusBM(A=(5.3914e+06,'m^3/(mol*s)'), n=0.320354, w0=(123500,'J/mol'), E0=(12350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00769442559707, var=3.73743573387, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R - Total Standard Deviation in ln(k): 3.89497653508"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R", + kinetics = ArrheniusBM(A=(106477,'m^3/(mol*s)'), n=0.348287, w0=(140789,'J/mol'), E0=(14078.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R + Total Standard Deviation in ln(k): 3.32718707999"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R -Total Standard Deviation in ln(k): 3.89497653508""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R +Total Standard Deviation in ln(k): 3.32718707999""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R -Total Standard Deviation in ln(k): 3.89497653508 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R +Total Standard Deviation in ln(k): 3.32718707999 """, ) entry( index = 128, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S", - kinetics = ArrheniusBM(A=(4.95222e+08,'m^3/(mol*s)'), n=-0.217361, w0=(181241,'J/mol'), E0=(18124.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.456330193395, var=13.8732277567, Tref=1000.0, N=27, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S - Total Standard Deviation in ln(k): 8.61355133141"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R", + kinetics = ArrheniusBM(A=(8.92033e+06,'m^3/(mol*s)'), n=1.17885e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0370545850026, var=0.142813102216, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R + Total Standard Deviation in ln(k): 0.850703803965"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S -Total Standard Deviation in ln(k): 8.61355133141""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R +Total Standard Deviation in ln(k): 0.850703803965""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S -Total Standard Deviation in ln(k): 8.61355133141 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R +Total Standard Deviation in ln(k): 0.850703803965 """, ) entry( index = 129, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C", - kinetics = ArrheniusBM(A=(2.41364e+09,'m^3/(mol*s)'), n=-0.390932, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00603156000563, var=0.104335976043, Tref=1000.0, N=4, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C - Total Standard Deviation in ln(k): 0.662705751806"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R", + kinetics = ArrheniusBM(A=(9.40412e+06,'m^3/(mol*s)'), n=0.634469, w0=(113000,'J/mol'), E0=(11300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C -Total Standard Deviation in ln(k): 0.662705751806""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C -Total Standard Deviation in ln(k): 0.662705751806 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 130, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R", - kinetics = ArrheniusBM(A=(6.74236e+06,'m^3/(mol*s)'), n=0.142499, w0=(77250,'J/mol'), E0=(7725,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0607054911525, var=1.94482475529, Tref=1000.0, N=4, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R - Total Standard Deviation in ln(k): 2.94826923214"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O", + kinetics = ArrheniusBM(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R -Total Standard Deviation in ln(k): 2.94826923214""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R -Total Standard Deviation in ln(k): 2.94826923214 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 131, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R", - kinetics = ArrheniusBM(A=(3.48129e+07,'m^3/(mol*s)'), n=-0.157514, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.51e+07,'m^3/(mol*s)'), n=2.42855e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 132, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R", - kinetics = ArrheniusBM(A=(9.99999e+06,'m^3/(mol*s)'), n=9.65418e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R", + kinetics = ArrheniusBM(A=(3.24036e+06,'m^3/(mol*s)'), n=3.5707e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.50055194392e-09, var=0.0475248579916, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R + Total Standard Deviation in ln(k): 0.437036213272"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R +Total Standard Deviation in ln(k): 0.437036213272""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R +Total Standard Deviation in ln(k): 0.437036213272 """, ) entry( index = 133, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(3.78708e+06,'m^3/(mol*s)'), n=-0.129357, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R", + kinetics = ArrheniusBM(A=(1.62598e+07,'m^3/(mol*s)'), n=0.255122, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00414786628487, var=0.0, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R + Total Standard Deviation in ln(k): 0.0104217745851"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R +Total Standard Deviation in ln(k): 0.0104217745851""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R +Total Standard Deviation in ln(k): 0.0104217745851 """, ) entry( index = 134, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H", - kinetics = ArrheniusBM(A=(6.28654e+07,'m^3/(mol*s)'), n=-0.211676, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00579809229276, var=0.287312654976, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H - Total Standard Deviation in ln(k): 1.0891372184"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O", + kinetics = ArrheniusBM(A=(590543,'m^3/(mol*s)'), n=0.538327, w0=(171033,'J/mol'), E0=(17103.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0201293645259, var=3.62478427822, Tref=1000.0, N=61, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O + Total Standard Deviation in ln(k): 3.86736459191"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H -Total Standard Deviation in ln(k): 1.0891372184""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O +Total Standard Deviation in ln(k): 3.86736459191""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H -Total Standard Deviation in ln(k): 1.0891372184 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O +Total Standard Deviation in ln(k): 3.86736459191 """, ) entry( index = 135, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R", - kinetics = ArrheniusBM(A=(164141,'m^3/(mol*s)'), n=0.637502, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0311760265022, var=0.946024688451, Tref=1000.0, N=48, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R - Total Standard Deviation in ln(k): 2.02821325078"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing", + kinetics = ArrheniusBM(A=(5.7e+06,'m^3/(mol*s)'), n=1.36803e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R -Total Standard Deviation in ln(k): 2.02821325078""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R -Total Standard Deviation in ln(k): 2.02821325078 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 136, - label = "Root_1R->H_2R-inRing", - kinetics = ArrheniusBM(A=(5.62514e+08,'m^3/(mol*s)'), n=-0.277158, w0=(212091,'J/mol'), E0=(21209.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0171165426824, var=1.95021798231, Tref=1000.0, N=11, correlation='Root_1R->H_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing - Total Standard Deviation in ln(k): 2.84262303871"""), + label = "Root_N-1R->H_N-1CNOS->N", + kinetics = ArrheniusBM(A=(388820,'m^3/(mol*s)'), n=0.540123, w0=(156753,'J/mol'), E0=(-102376,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0275389427923, var=4.36991544586, Tref=1000.0, N=89, correlation='Root_N-1R->H_N-1CNOS->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N + Total Standard Deviation in ln(k): 4.25996023581"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing -Total Standard Deviation in ln(k): 2.84262303871""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N +Total Standard Deviation in ln(k): 4.25996023581""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing -Total Standard Deviation in ln(k): 2.84262303871 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N +Total Standard Deviation in ln(k): 4.25996023581 """, ) entry( index = 137, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(2.67503e+10,'m^3/(mol*s)'), n=-0.732092, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O", + kinetics = ArrheniusBM(A=(1.54072e+07,'m^3/(mol*s)'), n=-6.19948e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.142131114327, var=0.0599978326704, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O + Total Standard Deviation in ln(k): 0.848162284374"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O +Total Standard Deviation in ln(k): 0.848162284374""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O +Total Standard Deviation in ln(k): 0.848162284374 """, ) entry( index = 138, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R", - kinetics = ArrheniusBM(A=(2.7487e+12,'m^3/(mol*s)'), n=-1.52302, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0804082824434, var=2.76117179731, Tref=1000.0, N=4, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R - Total Standard Deviation in ln(k): 3.53325384094"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C", + kinetics = ArrheniusBM(A=(2.58432e+07,'m^3/(mol*s)'), n=-0.0956355, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0184614839253, var=0.814135090552, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C + Total Standard Deviation in ln(k): 1.85524676771"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R -Total Standard Deviation in ln(k): 3.53325384094""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C +Total Standard Deviation in ln(k): 1.85524676771""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R -Total Standard Deviation in ln(k): 3.53325384094 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C +Total Standard Deviation in ln(k): 1.85524676771 """, ) entry( index = 139, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C", - kinetics = ArrheniusBM(A=(5.15801e+06,'m^3/(mol*s)'), n=0.423463, w0=(201667,'J/mol'), E0=(20166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00140340965819, var=0.294742016181, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C - Total Standard Deviation in ln(k): 1.09189979396"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C", + kinetics = ArrheniusBM(A=(113109,'m^3/(mol*s)'), n=0.518507, w0=(139000,'J/mol'), E0=(13900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C + Total Standard Deviation in ln(k): 2.8551336178"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C -Total Standard Deviation in ln(k): 1.09189979396""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C +Total Standard Deviation in ln(k): 2.8551336178""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C -Total Standard Deviation in ln(k): 1.09189979396 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C +Total Standard Deviation in ln(k): 2.8551336178 """, ) entry( index = 140, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R", - kinetics = ArrheniusBM(A=(37016,'m^3/(mol*s)'), n=0.5518, w0=(132200,'J/mol'), E0=(-16592.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0638405962927, var=4.31215946294, Tref=1000.0, N=25, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R", + kinetics = ArrheniusBM(A=(37016,'m^3/(mol*s)'), n=0.5518, w0=(132200,'J/mol'), E0=(-16592.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0638405962927, var=4.31215946294, Tref=1000.0, N=25, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R Total Standard Deviation in ln(k): 4.32338419159"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R Total Standard Deviation in ln(k): 4.32338419159""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R Total Standard Deviation in ln(k): 4.32338419159 """, ) entry( index = 141, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O", + kinetics = ArrheniusBM(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 142, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R", - kinetics = ArrheniusBM(A=(1374.05,'m^3/(mol*s)'), n=1.72073, w0=(77250,'J/mol'), E0=(43534.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.152210486783, var=35.9417334497, Tref=1000.0, N=8, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R - Total Standard Deviation in ln(k): 12.4011108484"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.02093e+07,'m^3/(mol*s)'), n=0.125846, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.344634126617, var=1.10803912264, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 2.97616794166"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R -Total Standard Deviation in ln(k): 12.4011108484""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.97616794166""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R -Total Standard Deviation in ln(k): 12.4011108484 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.97616794166 """, ) entry( index = 143, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing", - kinetics = ArrheniusBM(A=(3.63222,'m^3/(mol*s)'), n=1.59841, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R", + kinetics = ArrheniusBM(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, w0=(139000,'J/mol'), E0=(13900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + Total Standard Deviation in ln(k): 0.567716674236"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R +Total Standard Deviation in ln(k): 0.567716674236""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R +Total Standard Deviation in ln(k): 0.567716674236 """, ) entry( index = 144, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_Sp-3R!H-=2R", - kinetics = ArrheniusBM(A=(2.2e+08,'m^3/(mol*s)'), n=1.30791e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_Sp-3R!H-=2R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_Sp-3R!H-=2R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C", + kinetics = ArrheniusBM(A=(91220.9,'m^3/(mol*s)'), n=0.645371, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0563208528418, var=0.081353830223, Tref=1000.0, N=8, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C + Total Standard Deviation in ln(k): 0.713312104122"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_Sp-3R!H-=2R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C +Total Standard Deviation in ln(k): 0.713312104122""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H_Ext-2R-R_Sp-3R!H-=2R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C +Total Standard Deviation in ln(k): 0.713312104122 """, ) entry( index = 145, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.1534e+07,'m^3/(mol*s)'), n=0.0505704, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00289490297729, var=9.94451676066, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C_Ext-3C-R - Total Standard Deviation in ln(k): 6.32919123293"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.61526e+07,'m^3/(mol*s)'), n=-0.2125, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.11811042808e-10, var=0.384383286643, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 1.24290872788"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C_Ext-3C-R -Total Standard Deviation in ln(k): 6.32919123293""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 1.24290872788""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C_Ext-3C-R -Total Standard Deviation in ln(k): 6.32919123293 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 1.24290872788 """, ) entry( index = 146, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C", - kinetics = ArrheniusBM(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(45504,'m^3/(mol*s)'), n=0.740315, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0441547038934, var=0.0, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R + Total Standard Deviation in ln(k): 0.110941467069"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R +Total Standard Deviation in ln(k): 0.110941467069""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R +Total Standard Deviation in ln(k): 0.110941467069 """, ) entry( index = 147, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(1.48138e+06,'m^3/(mol*s)'), n=-0.119415, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C", + kinetics = ArrheniusBM(A=(6.89518e+73,'m^3/(mol*s)'), n=-21.0166, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 148, - label = "Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(4.43763e+07,'m^3/(mol*s)'), n=-0.328516, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing", + kinetics = ArrheniusBM(A=(7.49725e+08,'m^3/(mol*s)'), n=-0.546607, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0173097986373, var=0.452291225768, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing + Total Standard Deviation in ln(k): 1.39172842662"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing +Total Standard Deviation in ln(k): 1.39172842662""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing_Ext-2R-R_Ext-3R!H-R_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing +Total Standard Deviation in ln(k): 1.39172842662 """, ) entry( index = 149, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->C", - kinetics = ArrheniusBM(A=(3e+06,'m^3/(mol*s)'), n=1.10623e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->C + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(129687,'m^3/(mol*s)'), n=0.801692, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->C +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 150, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C", - kinetics = ArrheniusBM(A=(1.53609e+09,'m^3/(mol*s)'), n=-0.946459, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.000724761308015, var=1.22133425516, Tref=1000.0, N=6, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C - Total Standard Deviation in ln(k): 2.2173337826"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(3.78708e+06,'m^3/(mol*s)'), n=-0.129357, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C -Total Standard Deviation in ln(k): 2.2173337826""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C -Total Standard Deviation in ln(k): 2.2173337826 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 151, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(1.80332e+07,'m^3/(mol*s)'), n=0.127561, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00207394171242, var=4.85073603852, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R - Total Standard Deviation in ln(k): 4.42051694063"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R", + kinetics = ArrheniusBM(A=(1.1386e+07,'m^3/(mol*s)'), n=0.308956, w0=(171833,'J/mol'), E0=(17183.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.11188672232, var=3.33851088254, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R + Total Standard Deviation in ln(k): 6.45665544921"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 4.42051694063""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R +Total Standard Deviation in ln(k): 6.45665544921""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 4.42051694063 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R +Total Standard Deviation in ln(k): 6.45665544921 """, ) entry( index = 152, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R", - kinetics = ArrheniusBM(A=(5.66445e+06,'m^3/(mol*s)'), n=-0.45, w0=(77250,'J/mol'), E0=(7725,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.16655300091e-16, var=3.401841873, Tref=1000.0, N=2, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R - Total Standard Deviation in ln(k): 3.69754995947"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O", + kinetics = ArrheniusBM(A=(2.61215e+06,'m^3/(mol*s)'), n=0.325758, w0=(143500,'J/mol'), E0=(14350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.336871845639, var=0.241325868577, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O + Total Standard Deviation in ln(k): 1.83123636332"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R -Total Standard Deviation in ln(k): 3.69754995947""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O +Total Standard Deviation in ln(k): 1.83123636332""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R -Total Standard Deviation in ln(k): 3.69754995947 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O +Total Standard Deviation in ln(k): 1.83123636332 """, ) entry( index = 153, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R", - kinetics = ArrheniusBM(A=(1.1146e+21,'m^3/(mol*s)'), n=-4.68812, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 154, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H", - kinetics = ArrheniusBM(A=(5.67927e+10,'m^3/(mol*s)'), n=-1.26686, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.103891372706, var=0.0257351059192, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H - Total Standard Deviation in ln(k): 0.582636509508"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O", + kinetics = ArrheniusBM(A=(3.5e+06,'m^3/(mol*s)'), n=1.0712e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H -Total Standard Deviation in ln(k): 0.582636509508""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H -Total Standard Deviation in ln(k): 0.582636509508 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 155, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_N-2R->C", - kinetics = ArrheniusBM(A=(3.65367e+06,'m^3/(mol*s)'), n=0.2352, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.470950179139, var=0.481323982295, Tref=1000.0, N=2, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_N-2R->C - Total Standard Deviation in ln(k): 2.57412732042"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O", + kinetics = ArrheniusBM(A=(4.12e+09,'m^3/(mol*s)'), n=-1.1, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_N-2R->C -Total Standard Deviation in ln(k): 2.57412732042""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_N-2R->C -Total Standard Deviation in ln(k): 2.57412732042 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 156, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->C", - kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=-5.81278e-09, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R", + kinetics = ArrheniusBM(A=(3.18795e+10,'m^3/(mol*s)'), n=-1.17734, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.298025015457, var=0.3094099417, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + Total Standard Deviation in ln(k): 1.86393303255"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R +Total Standard Deviation in ln(k): 1.86393303255""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R +Total Standard Deviation in ln(k): 1.86393303255 """, ) entry( index = 157, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C", - kinetics = ArrheniusBM(A=(6.30526e+07,'m^3/(mol*s)'), n=-0.283333, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.50053689359e-11, var=0.305422193575, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C - Total Standard Deviation in ln(k): 1.10791715097"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.25e+08,'m^3/(mol*s)'), n=-0.7, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C -Total Standard Deviation in ln(k): 1.10791715097""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C -Total Standard Deviation in ln(k): 1.10791715097 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 158, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.8345e+07,'m^3/(mol*s)'), n=-0.175, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.38215142465e-09, var=1.02308715893, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R - Total Standard Deviation in ln(k): 2.02774485734"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R", + kinetics = ArrheniusBM(A=(2.14111e+08,'m^3/(mol*s)'), n=-0.500739, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.279825822694, var=1.16058598837, Tref=1000.0, N=6, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R + Total Standard Deviation in ln(k): 2.86279100961"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.02774485734""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R +Total Standard Deviation in ln(k): 2.86279100961""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.02774485734 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R +Total Standard Deviation in ln(k): 2.86279100961 """, ) entry( index = 159, - label = "Root_N-1R->H_N-1CClNOSSi->N", - kinetics = ArrheniusBM(A=(388820,'m^3/(mol*s)'), n=0.540123, w0=(156753,'J/mol'), E0=(-102376,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0275389427923, var=4.36991544586, Tref=1000.0, N=89, correlation='Root_N-1R->H_N-1CClNOSSi->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N - Total Standard Deviation in ln(k): 4.25996023581"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.6895e+08,'m^3/(mol*s)'), n=-0.811251, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.000621224287992, var=1.52046208061, Tref=1000.0, N=7, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.47353991738"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N -Total Standard Deviation in ln(k): 4.25996023581""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.47353991738""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N -Total Standard Deviation in ln(k): 4.25996023581 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.47353991738 """, ) entry( index = 160, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C", - kinetics = ArrheniusBM(A=(8.43648e+08,'m^3/(mol*s)'), n=-0.692983, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.486034813833, var=0.494552119499, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C - Total Standard Deviation in ln(k): 2.63101090859"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.48129e+07,'m^3/(mol*s)'), n=-0.157514, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C -Total Standard Deviation in ln(k): 2.63101090859""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C -Total Standard Deviation in ln(k): 2.63101090859 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 161, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C", - kinetics = ArrheniusBM(A=(2.58432e+07,'m^3/(mol*s)'), n=-0.0956355, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0184614839253, var=0.814135090552, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C - Total Standard Deviation in ln(k): 1.85524676771"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.4834e+08,'m^3/(mol*s)'), n=-0.557189, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00108714239892, var=1.14816174436, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 2.15085144951"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C -Total Standard Deviation in ln(k): 1.85524676771""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 2.15085144951""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C -Total Standard Deviation in ln(k): 1.85524676771 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 2.15085144951 """, ) entry( index = 162, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C", - kinetics = ArrheniusBM(A=(6.64e+07,'m^3/(mol*s)'), n=-0.35, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R", + kinetics = ArrheniusBM(A=(3.10431e+07,'m^3/(mol*s)'), n=0.0432612, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 163, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing", - kinetics = ArrheniusBM(A=(4.64183e+06,'m^3/(mol*s)'), n=0.438923, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000133802134542, var=0.433753886377, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing - Total Standard Deviation in ln(k): 1.32065459619"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C", + kinetics = ArrheniusBM(A=(1.57e+07,'m^3/(mol*s)'), n=1.44035e-07, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing -Total Standard Deviation in ln(k): 1.32065459619""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing -Total Standard Deviation in ln(k): 1.32065459619 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 164, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->C", - kinetics = ArrheniusBM(A=(9.04e+06,'m^3/(mol*s)'), n=-5.64022e-08, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O", + kinetics = ArrheniusBM(A=(8.15666e+12,'m^3/(mol*s)'), n=-1.49308, w0=(186750,'J/mol'), E0=(18675,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.399348053434, var=9.35827249741, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O + Total Standard Deviation in ln(k): 7.13613102162"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O +Total Standard Deviation in ln(k): 7.13613102162""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O +Total Standard Deviation in ln(k): 7.13613102162 """, ) entry( index = 165, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=-1.37127e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_1CNOS->N", + kinetics = ArrheniusBM(A=(4.41861e+11,'m^3/(mol*s)'), n=-1.35036, w0=(77730.8,'J/mol'), E0=(47723.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.522069824462, var=8.72526504015, Tref=1000.0, N=13, correlation='Root_N-1R->H_1CNOS->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N + Total Standard Deviation in ln(k): 7.23343188649"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N +Total Standard Deviation in ln(k): 7.23343188649""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N +Total Standard Deviation in ln(k): 7.23343188649 """, ) entry( index = 166, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", - kinetics = ArrheniusBM(A=(3.17094e+06,'m^3/(mol*s)'), n=0.460394, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C", + kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 167, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->C", - kinetics = ArrheniusBM(A=(3.5e+06,'m^3/(mol*s)'), n=1.0712e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->C + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.95338e+06,'m^3/(mol*s)'), n=0.346862, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->C +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 168, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R", - kinetics = ArrheniusBM(A=(1.33755e+09,'m^3/(mol*s)'), n=-0.828757, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing", + kinetics = ArrheniusBM(A=(2.43996e+07,'m^3/(mol*s)'), n=0.0713965, w0=(212091,'J/mol'), E0=(21209.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10688619938, var=4.94781535513, Tref=1000.0, N=11, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing + Total Standard Deviation in ln(k): 4.72782790609"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing +Total Standard Deviation in ln(k): 4.72782790609""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing +Total Standard Deviation in ln(k): 4.72782790609 """, ) entry( index = 169, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_2NO->N", - kinetics = ArrheniusBM(A=(1.12206e+07,'m^3/(mol*s)'), n=0.314888, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_2NO->N',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_2NO->N - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(5.95927e+08,'m^3/(mol*s)'), n=-0.639165, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0851650107975, var=0.528125578779, Tref=1000.0, N=11, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 1.67086850823"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_2NO->N -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 1.67086850823""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_2NO->N -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 1.67086850823 """, ) entry( index = 170, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing", - kinetics = ArrheniusBM(A=(1.62598e+07,'m^3/(mol*s)'), n=0.255122, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C", + kinetics = ArrheniusBM(A=(2.8686e+06,'m^3/(mol*s)'), n=0.425846, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 171, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R", - kinetics = ArrheniusBM(A=(7.23001e+07,'m^3/(mol*s)'), n=-9.93442e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.23272519859e-11, var=0.0, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R - Total Standard Deviation in ln(k): 8.12242512209e-11"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O", + kinetics = ArrheniusBM(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, w0=(71000,'J/mol'), E0=(7100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R -Total Standard Deviation in ln(k): 8.12242512209e-11""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R -Total Standard Deviation in ln(k): 8.12242512209e-11 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 172, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C", - kinetics = ArrheniusBM(A=(315400,'m^3/(mol*s)'), n=0.546593, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0328000692469, var=0.856170432709, Tref=1000.0, N=59, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C - Total Standard Deviation in ln(k): 1.93738313973"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O", + kinetics = ArrheniusBM(A=(2.49263e+08,'m^3/(mol*s)'), n=-0.519467, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00186367249776, var=0.658318197044, Tref=1000.0, N=7, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O + Total Standard Deviation in ln(k): 1.6312606891"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C -Total Standard Deviation in ln(k): 1.93738313973""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O +Total Standard Deviation in ln(k): 1.6312606891""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C -Total Standard Deviation in ln(k): 1.93738313973 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O +Total Standard Deviation in ln(k): 1.6312606891 """, ) entry( index = 173, - label = "Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S_Ext-2S-R", - kinetics = ArrheniusBM(A=(6.69928e+07,'m^3/(mol*s)'), n=0.692369, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S_Ext-2S-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S_Ext-2S-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing", + kinetics = ArrheniusBM(A=(2.5021e+10,'m^3/(mol*s)'), n=-0.72284, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21796197679, var=0.116043798991, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing + Total Standard Deviation in ln(k): 1.23056021221"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S_Ext-2S-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing +Total Standard Deviation in ln(k): 1.23056021221""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S_Ext-2S-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing +Total Standard Deviation in ln(k): 1.23056021221 """, ) entry( index = 174, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R", - kinetics = ArrheniusBM(A=(8.92033e+06,'m^3/(mol*s)'), n=1.17885e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0370545850026, var=0.142813102216, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R - Total Standard Deviation in ln(k): 0.850703803965"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(9.17499e+07,'m^3/(mol*s)'), n=0.115342, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R -Total Standard Deviation in ln(k): 0.850703803965""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R -Total Standard Deviation in ln(k): 0.850703803965 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 175, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(101631,'m^3/(mol*s)'), n=0.35323, w0=(139000,'J/mol'), E0=(13900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 3.36303735057"""), + label = "Root", + kinetics = ArrheniusBM(A=(7.25239e+06,'m^3/(mol*s)'), n=0.211611, w0=(159759,'J/mol'), E0=(7480.68,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0396322771044, var=5.01691061618, Tref=1000.0, N=145, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root + Total Standard Deviation in ln(k): 4.58987665919"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.36303735057""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 4.58987665919""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.36303735057 +BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 4.58987665919 """, ) entry( index = 176, - label = "Root_1R->H_N-2R-inRing", - kinetics = ArrheniusBM(A=(1.26936e+08,'m^3/(mol*s)'), n=0.0613599, w0=(183453,'J/mol'), E0=(18345.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.131160529267, var=9.43217642564, Tref=1000.0, N=32, correlation='Root_1R->H_N-2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing - Total Standard Deviation in ln(k): 6.48646108043"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R", + kinetics = ArrheniusBM(A=(1.76793e+10,'m^3/(mol*s)'), n=-1.00291, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing -Total Standard Deviation in ln(k): 6.48646108043""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing -Total Standard Deviation in ln(k): 6.48646108043 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 177, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C", - kinetics = ArrheniusBM(A=(9.29149e+06,'m^3/(mol*s)'), n=-0.3, w0=(75166.7,'J/mol'), E0=(7516.67,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.40309720458e-11, var=16.7795781874, Tref=1000.0, N=3, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C - Total Standard Deviation in ln(k): 8.21197292804"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(101631,'m^3/(mol*s)'), n=0.35323, w0=(139000,'J/mol'), E0=(13900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0148472730165, var=2.75207767881, Tref=1000.0, N=9, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 3.36303735057"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C -Total Standard Deviation in ln(k): 8.21197292804""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 3.36303735057""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C -Total Standard Deviation in ln(k): 8.21197292804 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 3.36303735057 """, ) entry( index = 178, - label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R", - kinetics = ArrheniusBM(A=(2.57593e+11,'m^3/(mol*s)'), n=-1.2919, w0=(83500,'J/mol'), E0=(8350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R", + kinetics = ArrheniusBM(A=(164141,'m^3/(mol*s)'), n=0.637502, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0311760265022, var=0.946024688451, Tref=1000.0, N=48, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R + Total Standard Deviation in ln(k): 2.02821325078"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R +Total Standard Deviation in ln(k): 2.02821325078""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R +Total Standard Deviation in ln(k): 2.02821325078 """, ) entry( index = 179, - label = "Root", - kinetics = ArrheniusBM(A=(1.12408e+07,'m^3/(mol*s)'), n=0.159297, w0=(159759,'J/mol'), E0=(8347.73,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0296844859348, var=6.10981833732, Tref=1000.0, N=145, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root - Total Standard Deviation in ln(k): 5.02989766626"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C", + kinetics = ArrheniusBM(A=(578146,'m^3/(mol*s)'), n=0.175759, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.614494871354, var=0.864366397977, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C + Total Standard Deviation in ln(k): 3.40778537242"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root -Total Standard Deviation in ln(k): 5.02989766626""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C +Total Standard Deviation in ln(k): 3.40778537242""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root -Total Standard Deviation in ln(k): 5.02989766626 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C +Total Standard Deviation in ln(k): 3.40778537242 """, ) entry( index = 180, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", - kinetics = ArrheniusBM(A=(6.79503e+06,'m^3/(mol*s)'), n=0.417452, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O", + kinetics = ArrheniusBM(A=(1.505e+06,'m^3/(mol*s)'), n=1.79841e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 181, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O", - kinetics = ArrheniusBM(A=(8.46129e+07,'m^3/(mol*s)'), n=-5.23396e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00433609697246, var=0.183327166906, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O - Total Standard Deviation in ln(k): 0.869256557712"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H", + kinetics = ArrheniusBM(A=(5.67927e+10,'m^3/(mol*s)'), n=-1.26686, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.103891372706, var=0.0257351059192, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H + Total Standard Deviation in ln(k): 0.582636509508"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O -Total Standard Deviation in ln(k): 0.869256557712""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H +Total Standard Deviation in ln(k): 0.582636509508""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O -Total Standard Deviation in ln(k): 0.869256557712 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H +Total Standard Deviation in ln(k): 0.582636509508 """, ) entry( index = 182, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing", - kinetics = ArrheniusBM(A=(2.46571e+08,'m^3/(mol*s)'), n=-0.461716, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O", + kinetics = ArrheniusBM(A=(2.85887e+07,'m^3/(mol*s)'), n=0.338251, w0=(71000,'J/mol'), E0=(24020.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 183, - label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C", - kinetics = ArrheniusBM(A=(1.81e+08,'m^3/(mol*s)'), n=-8.9089e-10, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C + label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R", + kinetics = ArrheniusBM(A=(1.52804e+49,'m^3/(mol*s)'), n=-12.7885, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 184, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(2.12455e+08,'m^3/(mol*s)'), n=-0.428757, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO", + kinetics = ArrheniusBM(A=(3.68011e+07,'m^3/(mol*s)'), n=-0.486361, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0713195572652, var=0.229115083648, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO + Total Standard Deviation in ln(k): 1.13878070638"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO +Total Standard Deviation in ln(k): 1.13878070638""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO +Total Standard Deviation in ln(k): 1.13878070638 """, ) entry( index = 185, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing", - kinetics = ArrheniusBM(A=(6.75496e+10,'m^3/(mol*s)'), n=-1.29253, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H", + kinetics = ArrheniusBM(A=(3.01298e+07,'m^3/(mol*s)'), n=0.213298, w0=(208833,'J/mol'), E0=(20883.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0012800000741, var=0.535898560478, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H + Total Standard Deviation in ln(k): 1.47078425342"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H +Total Standard Deviation in ln(k): 1.47078425342""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H +Total Standard Deviation in ln(k): 1.47078425342 """, ) entry( index = 186, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O", - kinetics = ArrheniusBM(A=(2.49263e+08,'m^3/(mol*s)'), n=-0.519467, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00186367249776, var=0.658318197044, Tref=1000.0, N=7, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O - Total Standard Deviation in ln(k): 1.6312606891"""), + label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(297.12,'m^3/(mol*s)'), n=0.971996, w0=(122000,'J/mol'), E0=(12200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0290918489436, var=0.0160072644778, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 0.326733816017"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O -Total Standard Deviation in ln(k): 1.6312606891""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 0.326733816017""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O -Total Standard Deviation in ln(k): 1.6312606891 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 0.326733816017 """, ) entry( index = 187, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing", - kinetics = ArrheniusBM(A=(1.79861e+10,'m^3/(mol*s)'), n=-0.973503, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0958344498313, var=0.310258299277, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing - Total Standard Deviation in ln(k): 1.35744424775"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.24e+10,'m^3/(mol*s)'), n=-1.5, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.5401827615"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing -Total Standard Deviation in ln(k): 1.35744424775""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.5401827615""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing -Total Standard Deviation in ln(k): 1.35744424775 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.5401827615 """, ) entry( index = 188, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R", + kinetics = ArrheniusBM(A=(7.23001e+07,'m^3/(mol*s)'), n=-9.93442e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.23272519859e-11, var=0.0, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R + Total Standard Deviation in ln(k): 8.12242512209e-11"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R +Total Standard Deviation in ln(k): 8.12242512209e-11""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R +Total Standard Deviation in ln(k): 8.12242512209e-11 """, ) entry( index = 189, - label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C_Ext-1S-R", - kinetics = ArrheniusBM(A=(9.40412e+06,'m^3/(mol*s)'), n=0.634469, w0=(113000,'J/mol'), E0=(11300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C_Ext-1S-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C_Ext-1S-R - Total Standard Deviation in ln(k): 11.5401827615"""), + label = "Root_N-1R->H_1CNOS->N_Ext-2R-R", + kinetics = ArrheniusBM(A=(406124,'m^3/(mol*s)'), n=0.906369, w0=(77250,'J/mol'), E0=(43534.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.153305029067, var=35.949358839, Tref=1000.0, N=8, correlation='Root_N-1R->H_1CNOS->N_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R + Total Standard Deviation in ln(k): 12.4051358263"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C_Ext-1S-R -Total Standard Deviation in ln(k): 11.5401827615""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R +Total Standard Deviation in ln(k): 12.4051358263""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C_Ext-1S-R -Total Standard Deviation in ln(k): 11.5401827615 +BM rule fitted to 2 training reactions at node Root_N-1R->H_1CNOS->N_Ext-2R-R +Total Standard Deviation in ln(k): 12.4051358263 """, ) entry( index = 190, - label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(297.12,'m^3/(mol*s)'), n=0.971996, w0=(122000,'J/mol'), E0=(12200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0290918489436, var=0.0160072644778, Tref=1000.0, N=2, correlation='Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H - Total Standard Deviation in ln(k): 0.326733816017"""), + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.42839e+09,'m^3/(mol*s)'), n=-0.858081, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.283695694404, var=1.87999745198, Tref=1000.0, N=4, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R + Total Standard Deviation in ln(k): 3.46155564072"""), rank = 11, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 0.326733816017""", + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R +Total Standard Deviation in ln(k): 3.46155564072""", longDesc = u""" -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 0.326733816017 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R +Total Standard Deviation in ln(k): 3.46155564072 +""", +) + +entry( + index = 191, + label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R", + kinetics = ArrheniusBM(A=(9.99999e+06,'m^3/(mol*s)'), n=9.65418e-08, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R + Total Standard Deviation in ln(k): 11.5401827615"""), + rank = 11, + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R +Total Standard Deviation in ln(k): 11.5401827615""", + longDesc = +u""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R +Total Standard Deviation in ln(k): 11.5401827615 """, )