diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 28b54bbfa1..3bdfa01621 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -7,1860 +7,2731 @@ """ -template(reactants=["Y_rad", "Y_rad"], products=["Y_Y"], ownReverse=False) +template(reactants=["Root"], products=["Y_Y"], ownReverse=False) reverse = "Bond_Dissociation" reversible = True +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + recipe(actions=[ - ['FORM_BOND', '*1', 1, '*2'], - ['LOSE_RADICAL', '*1', '1'], - ['LOSE_RADICAL', '*2', '1'], + ['FORM_BOND', '*', 1, '*'], + ['LOSE_RADICAL', '*', '1'], ]) entry( index = 0, - label = "Y_rad", + label = "Root", group = """ 1 * R u1 +2 * R u1 """, kinetics = None, ) entry( index = 1, - label = "H_rad", + label = "Root_1R->H", group = """ 1 * H u1 +2 * R u1 """, kinetics = None, ) entry( index = 2, - label = "S_rad", + label = "Root_1R->H_2R-inRing", group = """ -1 * S u1 +1 * H u1 +2 * C u1 r1 """, kinetics = None, ) entry( index = 3, - label = "S2sJ", + 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", group = """ -1 * S2s u1 p2 +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} """, kinetics = None, ) entry( index = 4, - label = "SsJ-H", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 H u0 {1,S} +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]} """, kinetics = None, ) entry( index = 5, - label = "SsJ-C", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 C u0 {1,S} +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} """, kinetics = None, ) entry( index = 6, - label = "SsJ-Cs", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 Cs u0 {1,S} +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]} """, kinetics = None, ) entry( index = 7, - label = "SsJ-Ct", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 Ct u0 {1,S} +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]} """, kinetics = None, ) entry( index = 8, - label = "SsJ-Cb", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 Cb u0 {1,S} +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]} """, kinetics = None, ) entry( index = 9, - label = "SsJ-Cd", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +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]} """, kinetics = None, ) entry( index = 10, - label = "SsJ-C=S", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 CS u0 {1,S} +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]} """, kinetics = None, ) entry( index = 11, - label = "SsJ-S2s", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 S2s u0 p2 {1,S} +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]} """, kinetics = None, ) entry( index = 12, - label = "SsJ-O2s", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 O2s u0 p2 {1,S} +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]} """, kinetics = None, ) entry( index = 13, - label = "S2_birad", + 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", group = """ -1 * S2s u1 p2 {2,S} -2 S2s u1 p2 {1,S} +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]} """, kinetics = None, ) entry( index = 14, - label = "Ct_rad", + 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", group = """ -1 * Ct u1 {2,T} -2 R!H u0 {1,T} +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]} """, kinetics = None, ) entry( index = 15, - label = "Ct_rad/Ct", + 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", group = """ -1 * Ct u1 {2,T} -2 Ct u0 {1,T} +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]} """, kinetics = None, ) entry( index = 16, - label = "Ct_rad/Nt", + label = "Root_1R->H_N-2R-inRing", group = """ -1 * Ct u1 {2,T} -2 [N3t,N5tc] u0 {1,T} +1 * H u1 +2 * R u1 r0 """, kinetics = None, ) entry( index = 17, - label = "O_rad", + label = "Root_1R->H_N-2R-inRing_2R->H", group = """ -1 * O u1 {2,S} -2 R u0 {1,S} +1 * H u1 +2 * H u1 r0 """, kinetics = None, ) entry( index = 18, - label = "O_pri_rad", + label = "Root_1R->H_N-2R-inRing_N-2R->H", group = """ -1 * O u1 {2,S} -2 H u0 {1,S} +1 * H u1 +2 * [S,O,N,C] u1 r0 """, kinetics = None, ) entry( index = 19, - label = "O_sec_rad", + label = "Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S", group = """ -1 * O u1 {2,S} -2 R!H u0 {1,S} +1 * H u1 +2 * S u1 r0 """, kinetics = None, ) entry( index = 20, - label = "O_rad/NonDe", + label = "Root_1R->H_N-2R-inRing_N-2R->H_2CNOS->S_Ext-2S-R", group = """ -1 * O u1 {2,S} -2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,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 = 21, - label = "O_rad/OneDe", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S", group = """ -1 * O u1 {2,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +1 * H u1 +2 * [C,O,N] u1 r0 """, kinetics = None, ) entry( index = 22, - label = "O2_birad", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C", group = """ -1 * O u1 {2,S} -2 O u1 {1,S} +1 * H u1 +2 * C u1 r0 """, kinetics = None, ) entry( index = 23, - label = "Cd_rad", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,[S,D,T,B]} +3 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 24, - label = "Cd_pri_rad", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C", group = """ -1 C u0 {2,D} {3,S} {4,S} -2 * C u1 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 H u0 {2,S} +1 * H u1 +2 * C u1 r0 {3,D} +3 R!H ux {2,D} """, kinetics = None, ) entry( index = 25, - label = "Cd_sec_rad", + 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", group = """ -1 C u0 {2,D} {3,S} {4,S} -2 * C u1 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 R!H u0 {2,S} +1 * H u1 +2 * C u1 r0 {3,D} {4,S} +3 C u0 {2,D} +4 C u0 {2,S} """, kinetics = None, ) entry( index = 26, - label = "Cd_rad/NonDe", + 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", group = """ -1 C u0 {2,D} {3,S} {4,S} -2 * C u1 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {2,S} +1 * H u1 +2 * C u1 r0 {3,D} {4,S} +3 C u0 {2,D} {5,[S,D,T,B]} +4 C u0 {2,S} +5 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 27, - label = "Cd_rad/OneDe", + 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", group = """ -1 C u0 {2,D} {3,S} {4,S} -2 * C u1 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {2,S} +1 * H u1 +2 * C u1 r0 {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( index = 28, - label = "Cd_rad/Cd", + 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", group = """ -1 C u0 {2,D} {3,S} {4,S} -2 * C u1 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 Cd u0 {2,S} +1 * H u1 r0 +2 * C u1 r0 {3,D} +3 C u0 r0 {2,D} {4,D} +4 C u0 r0 {3,D} """, kinetics = None, ) entry( index = 29, - label = "Cd_allenic", + 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", group = """ -1 * C u1 {2,D} {3,S} -2 Cdd u0 {1,D} -3 R u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,D} +3 O ux {2,D} """, kinetics = None, ) entry( index = 30, - label = "Cd_allenic_Cb", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C", group = """ -1 * C u1 {2,D} {3,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,[B,S,T]} +3 R!H ux {2,[B,S,T]} """, kinetics = None, ) entry( index = 31, - label = "Cb_rad", + 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", group = """ -1 * Cb u1 {2,B} {3,B} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} +1 * H u1 +2 * C u1 r0 {3,S} {4,S} +3 C u0 {2,S} +4 C u0 {2,S} """, kinetics = None, ) entry( index = 32, - label = "CO_rad", + 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", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]} +3 C u0 {2,S} +4 C u0 {2,S} +5 C ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 33, - label = "CO_pri_rad", + 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", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +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]} +4 C u0 r0 {2,S} +5 C ux {2,[S,D,T,B]} {6,D} +6 C u0 r0 {5,D} +7 R!H ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 34, - label = "CO_sec_rad", + 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", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} {4,S} +3 C u0 {2,S} {5,D} +4 C u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( index = 35, - label = "CO_rad/NonDe", + 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", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +1 * H u1 r0 +2 * C u1 r0 {3,S} {4,S} +3 C u0 r0 {2,S} {5,D} +4 C u0 r0 {2,S} {6,[S,D,T,B]} +5 C u0 r0 {3,D} +6 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 36, - label = "CO_rad/OneDe", + 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", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,[B,S,T]} +3 C ux {2,[B,S,T]} """, kinetics = None, ) entry( index = 37, - label = "CS_rad", + 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", group = """ -1 * CS u1 {2,S} -2 R u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux {2,S} """, kinetics = None, ) entry( index = 38, - label = "CS_pri_rad", + 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", group = """ -1 * CS u1 {2,S} -2 H u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux {2,S} {4,[S,D,T,B]} +4 C ux {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 39, - label = "CS_sec_rad", + 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", group = """ -1 * CS u1 {2,S} -2 R!H u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux {2,S} {4,D} +4 C ux {3,D} """, kinetics = None, ) entry( index = 40, - label = "CS_rad/NonDe", + 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", group = """ -1 * CS u1 {2,S} -2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C u0 r1 {2,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( index = 41, - label = "CS_rad/OneDe", + 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", group = """ -1 * CS u1 {2,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +1 * H u1 r0 +2 * C u1 r0 {3,S} +3 C u0 r1 {2,S} {4,D} +4 C u0 r1 {3,D} {5,[S,D,T,B]} +5 C ux r1 {4,[S,D,T,B]} {6,S} +6 C u0 r1 {5,S} """, kinetics = None, ) entry( index = 42, - label = "Cs_rad", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 * H u1 r0 +2 * C u1 r0 {3,S} +3 C u0 r1 {2,S} {4,D} +4 C u0 r1 {3,D} {5,[S,D,T,B]} +5 C ux r1 {4,[S,D,T,B]} {6,[B,D,T]} +6 C u0 r1 {5,[B,D,T]} """, kinetics = None, ) entry( index = 43, - label = "C_methyl", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux r0 {2,S} {4,D} +4 C ux {3,D} """, kinetics = None, ) entry( index = 44, - label = "C_pri_rad", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux {2,S} {4,[B,S,T]} +4 C ux {3,[B,S,T]} """, kinetics = None, ) entry( index = 45, - label = "C_rad/H2/Cs", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux {2,S} {4,S} +4 C ux {3,S} """, kinetics = None, ) entry( index = 46, - label = "C_rad/H2/Cd", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux {2,S} {4,[B,T]} +4 C ux {3,[B,T]} """, kinetics = None, ) entry( index = 47, - label = "C_rad/H2/Ct", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 * H u1 r0 +2 * C u1 r0 {3,S} +3 C u0 r1 {2,S} {4,[B,T]} +4 C u0 {3,[B,T]} """, kinetics = None, ) entry( index = 48, - label = "C_rad/H2/Cb", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux r0 {2,S} {4,T} +4 C ux {3,T} """, kinetics = None, ) entry( index = 49, - label = "C_rad/H2/CO", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,S} +3 C ux r0 {2,S} {4,T} +4 C ux r0 {3,T} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 50, - label = "C_rad/H2/O", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} +1 * H u1 r0 +2 * C u1 r0 {3,T} +3 C u0 {2,T} """, kinetics = None, ) entry( index = 51, - label = "C_rad/H2/CS", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} +1 * H u1 +2 * C u1 r0 {3,[B,S,T]} +3 S ux {2,[B,S,T]} """, kinetics = None, ) entry( index = 52, - label = "C_rad/H2/N", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 N u0 {1,S} +1 * H u1 +2 * [N,O] u1 r0 """, kinetics = None, ) entry( index = 53, - label = "C_rad/H2/S", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +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 = "C_sec_rad", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_2NO->N", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +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 = "C_rad/H/NonDe", + label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +1 * H u1 +2 * O u1 r0 {3,S} +3 R!H ux {2,S} """, kinetics = None, ) entry( index = 56, - label = "C_rad/H/NonDeN", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cs,N3s,N5sc,S2s,S4s,S6s] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 * H u1 r0 +2 * O u1 r0 {3,S} +3 C ux {2,S} """, kinetics = None, ) entry( index = 57, - label = "C_rad/H/NonDeC", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * H u1 r0 +2 * O u1 r0 {3,S} +3 O ux {2,S} """, kinetics = None, ) entry( index = 58, - label = "C_rad/H/NonDeO", + label = "Root_N-1R->H", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +1 * [O,Cl,N,S,C,Si] u1 +2 * R u1 """, kinetics = None, ) entry( index = 59, - label = "C_rad/H/CsO", + label = "Root_N-1R->H_1CClNOSSi->N", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O2s u0 {1,S} +1 * N u1 +2 * R u1 """, kinetics = None, ) entry( index = 60, - label = "C_rad/H/O2", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 * N u1 +2 * R u1 {3,[S,D,T,B]} +3 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 61, - label = "C_rad/H/SO", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +1 * N u1 +2 * R u1 {3,[S,D,T,B]} +3 R!H u0 {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 62, - label = "C_rad/H/NO", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_2R->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [N3s,N5sc] u0 {1,S} -4 O2s u0 {1,S} +1 * N u1 r0 +2 * C u1 r0 {3,[S,D,T,B]} +3 R!H u0 {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 63, - label = "C_rad/H/NonDeS", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +1 * N u1 +2 * [N,O] u1 {3,S} +3 R!H u0 {2,S} """, kinetics = None, ) entry( index = 64, - label = "C_rad/H/OneDe", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +1 * N u1 +2 * [N,O] u1 {3,S} +3 C u0 {2,S} """, kinetics = None, ) entry( index = 65, - label = "C_rad/H/OneDeC", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 Cs u0 {1,S} +1 * N u1 r0 {4,[S,D,T,B]} +2 * [N,O] u1 r0 {3,S} +3 C u0 {2,S} +4 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 66, - label = "C_rad/H/CdCs", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +1 * N u1 +2 * [N,O] u1 {3,S} +3 [N,O] u0 {2,S} """, kinetics = None, ) entry( index = 67, - label = "C_rad/H/CtCs", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 * N u1 {4,[S,D]} +2 * [N,O] u1 {3,S} +3 [N,O] u0 {2,S} +4 O u0 {1,[S,D]} """, kinetics = None, ) entry( index = 68, - label = "C_rad/H/CbCs", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 * N u1 {4,[S,D]} +2 * N u1 {3,S} +3 [N,O] u0 r0 {2,S} +4 O u0 r0 {1,[S,D]} """, kinetics = None, ) entry( index = 69, - label = "C_rad/H/OneDeO", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 O2s u0 {1,S} +1 * N u1 {4,[S,D]} +2 * O u1 {3,S} +3 [N,O] u0 r0 {2,S} +4 O u0 r0 {1,[S,D]} """, kinetics = None, ) entry( index = 70, - label = "C_rad/H/OneDeS", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +1 * N u1 +2 * O u1 {3,S} +3 O u1 {2,S} """, kinetics = None, ) entry( index = 71, - label = "C_rad/H/OneDeN", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 * N u1 r0 {4,[S,D,T,B]} +2 * O u1 r0 {3,S} +3 O u1 {2,S} +4 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 72, - label = "C_rad/H/TwoDe", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +1 * N u1 {3,[S,D,T,B]} +2 * R u1 +3 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 73, - label = "C_rad/H/CdCd", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]} +2 * R u1 +3 R!H ux {1,[S,D,T,B]} +4 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 74, - label = "C_rad_cyclopentadiene", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_2R->C", group = """ -1 * C u1 {2,S} {3,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,D} {5,S} -5 Cd u0 {3,D} {4,S} -6 H u0 {1,S} +1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]} +2 * C u1 +3 R!H ux {1,[S,D,T,B]} +4 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 75, - label = "C_rad/H/CdCb", + label = "Root_N-1R->H_1CClNOSSi->N_Ext-1N-R_Ext-1N-R_N-2R->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} -4 Cb u0 {1,S} +1 * N u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} +2 * O u1 r0 +3 R!H ux {1,[S,D,T,B]} +4 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 76, - label = "C_ter_rad", + label = "Root_N-1R->H_N-1CClNOSSi->N", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 * [C,O,S] u1 +2 * R u1 """, kinetics = None, ) entry( index = 77, - label = "C_rad/NonDe", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +1 * O u1 +2 * R u1 """, kinetics = None, ) entry( index = 78, - label = "C_rad/Cs3", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * R u1 +3 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 79, - label = "C_rad/NonDeO", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * R u1 {4,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} +4 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 80, - label = "C_rad/NonDeCO", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cs,O2s] u0 {1,S} -3 [Cs,O2s] u0 {1,S} -4 O2s u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 {4,[S,D,T,B]} +3 O ux {1,[S,D,T,B]} +4 C ux {2,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 81, - label = "C_rad/NonDeS", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} +3 O ux {1,[S,D,T,B]} +4 C ux {2,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} +6 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 82, - label = "C_rad/NonDe2CsSs", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 S2s u0 {1,S} +1 * O u1 r0 {3,[S,D,T,B]} +2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} +3 O ux {1,[S,D,T,B]} +4 C u0 {2,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} +6 R!H u0 {2,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 83, - label = "C_rad/NonDeCs2Ss", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 * O u1 r0 {3,S} +2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} +3 O u1 r0 {1,S} +4 C u0 {2,[S,D,T,B]} {5,[S,D,T,B]} +5 C u0 {4,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} +6 R!H u0 {2,[S,D,T,B]} +7 R!H ux {5,[S,D,T,B]} +8 R!H ux {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 84, - label = "C_rad/NonDe3Ss", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 * O u1 r0 {3,S} +2 * C u1 r1 {4,B} {6,B} +3 O u1 r0 {1,S} +4 C u0 r1 {2,B} {5,B} +5 C u0 r1 {4,B} +6 C u0 r1 {2,B} """, kinetics = None, ) entry( index = 85, - label = "C_rad/NonDeN", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +3 O ux {1,[S,D,T,B]} +4 C ux {2,[S,D,T,B]} {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} +6 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 86, - label = "C_rad/OneDe", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 {4,S} +3 O ux {1,[S,D,T,B]} +4 C ux {2,S} {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 87, - label = "C_rad/OneDeCs2", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * O u1 r0 {3,S} +2 * C u1 {4,S} +3 O u1 r0 {1,S} +4 C u0 {2,S} {5,S} +5 C u0 {4,S} """, kinetics = None, ) entry( index = 88, - label = "C_rad/OneDeO", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 {4,S} +3 O ux {1,[S,D,T,B]} +4 C ux {2,S} {5,[B,D,T]} +5 C ux {4,[B,D,T]} """, kinetics = None, ) entry( index = 89, - label = "C_rad/OneDeS", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 r0 {4,S} +3 O ux {1,[S,D,T,B]} +4 C ux r1 {2,S} {5,[B,D,T]} +5 C ux {4,[B,D,T]} """, kinetics = None, ) entry( index = 90, - label = "C_rad/OneDeCtSs", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Ct u0 {1,S} -4 S2s u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 r0 {4,S} +3 O ux {1,[S,D,T,B]} +4 C ux r0 {2,S} {5,[B,D,T]} +5 C ux {4,[B,D,T]} """, kinetics = None, ) entry( index = 91, - label = "C_rad/OneDeCbSs", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cb u0 {1,S} -4 S2s u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 r0 {4,[B,D]} +3 O ux {1,[S,D,T,B]} +4 C ux {2,[B,D]} {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 92, - label = "C_rad/OneDeCdSs", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 S2s u0 {1,S} -5 C u0 {3,D} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} +4 R!H ux {2,[S,D,T,B]} +5 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 93, - label = "C_rad/OneDeCSSs", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 CS u0 {1,S} -4 S2s u0 {1,S} +1 * O u1 r0 {3,S} +2 * C u1 {4,[S,D,T,B]} {5,S} +3 R!H ux r0 {1,S} +4 O u0 {2,[S,D,T,B]} +5 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 94, - label = "C_rad/OneDeCOSs", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 CO u0 {1,S} -4 S2s u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} +4 C ux {2,[S,D,T,B]} +5 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 95, - label = "C_rad/OneDeCt2Ss", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 * O u1 {3,S} +2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} +3 R!H ux {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]} """, kinetics = None, ) entry( index = 96, - label = "C_rad/OneDeCb2Ss", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +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} +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]} """, kinetics = None, ) entry( index = 97, - label = "C_rad/OneDeCd2Ss", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 S2s u0 {1,S} -4 S2s u0 {1,S} -5 C u0 {2,D} +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} +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]} """, kinetics = None, ) entry( index = 98, - label = "C_rad/OneDeCS2Ss", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +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]} +4 C ux {2,[S,D,T,B]} +5 C ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 99, - label = "C_rad/OneDeCO2Ss", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +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]} +4 C ux {2,[S,D,T,B]} +5 C ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 100, - label = "C_rad/OneDeN", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 * O u1 {3,S} +2 * R u1 {4,S} +3 R!H ux {1,S} +4 C u0 {2,S} """, kinetics = None, ) entry( index = 101, - label = "C_rad/TwoDe", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +1 * O u1 r0 {3,S} +2 * C u1 r0 {4,S} +3 O u1 r0 {1,S} +4 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 102, - label = "C_rad/TwoDeCs", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 Cs u0 {1,S} +1 * O u1 r0 {3,S} +2 * O u1 {4,S} +3 R!H ux r0 {1,S} +4 C u0 {2,S} """, kinetics = None, ) entry( index = 103, - label = "C_rad/TwoDeO", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 O2s u0 {1,S} +1 * O u1 {3,S} +2 * C u1 {4,[B,D]} +3 O u1 {1,S} +4 R!H u0 {2,[B,D]} """, kinetics = None, ) entry( index = 104, - label = "C_rad/TwoDeS", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +1 * O u1 r0 {3,S} +2 * C u1 {4,[B,D]} +3 O u1 r0 {1,S} +4 C u0 {2,[B,D]} """, kinetics = None, ) entry( index = 105, - label = "C_rad/TwoDeN", + 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", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 * O u1 r0 {3,S} +2 * C u1 {4,[B,D]} +3 O u1 r0 {1,S} +4 O u0 {2,[B,D]} """, kinetics = None, ) entry( index = 106, - label = "C_rad/ThreeDe", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} +1 * O u1 {3,S} +2 * C u1 +3 R!H ux {1,S} """, kinetics = None, ) entry( index = 107, - label = "N1s_rad", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_3R!H->C", group = """ -1 * N1s u1 p2 +1 * O u1 r0 {3,S} +2 * C u1 +3 C ux r0 {1,S} """, kinetics = None, ) entry( index = 108, - label = "N3_rad", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->C", group = """ -1 * [N3s,N3d] u1 +1 * O u1 r0 {3,S} +2 * C u1 r0 +3 O u1 r0 {1,S} """, kinetics = None, ) entry( index = 109, - label = "N3s_rad", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C", group = """ -1 * N3s u1 +1 * O u1 {3,[S,D,T,B]} +2 * [S,O] u1 +3 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 110, - label = "NH2_rad", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N", group = """ -1 * N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 * O u1 r0 {3,S} +2 * [S,O] u1 +3 N ux r0 {1,S} """, kinetics = None, ) entry( index = 111, - label = "N3s_pri_rad", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N", group = """ -1 * N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 R!H u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * [S,O] u1 +3 [C,O] ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 112, - label = "N3s-Cs", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->S", group = """ -1 * N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * S u1 r0 +3 [C,O] ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 113, - label = "N3s-O2s", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->S", group = """ -1 * N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 O2s u0 {1,S} +1 * O u1 {3,[S,D,T,B]} +2 * O u1 r0 +3 [C,O] ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 114, - label = "N3s-S", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C", group = """ -1 * N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 S u0 {1,S} +1 * O u1 +2 * C u1 """, kinetics = None, ) entry( index = 115, - label = "N3s-N3s", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_2R->C_Ext-2C-R", group = """ -1 * N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 N3s u0 {1,S} +1 * O u1 r0 +2 * C u1 {3,[S,D,T,B]} +3 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 116, - label = "N3s_sec_rad", + label = "Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C", group = """ -1 * N3s u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 * O u1 +2 * [S,O] u1 r0 """, kinetics = None, ) entry( index = 117, - label = "N3s-CsCs", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O", group = """ -1 * N3s u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * [C,S] u1 +2 * R u1 """, kinetics = None, ) entry( index = 118, - label = "N3s-CsOs", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C", group = """ -1 * N3s u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 O2s u0 {1,S} +1 * C u1 +2 * R u1 """, kinetics = None, ) entry( index = 119, - label = "N3s-CsN3s", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing", group = """ -1 * N3s u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 N3s u0 {1,S} +1 * C u1 r1 +2 * C u1 """, kinetics = None, ) entry( index = 120, - label = "N3s-OsOs", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C", group = """ -1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} +1 * C u1 r1 {3,S} +2 * C u1 +3 C ux {1,S} """, kinetics = None, ) entry( index = 121, - label = "N3s-OsS", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing", group = """ -1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 S u0 {1,S} +1 * C u1 r1 {3,S} +2 * C u1 r1 +3 C ux r1 {1,S} """, kinetics = None, ) entry( index = 122, - label = "N3s-SS", + 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", group = """ -1 * N3s u1 {2,S} {3,S} -2 S u0 {1,S} -3 S u0 {1,S} +1 * C u1 r1 {3,S} +2 * C u1 r0 +3 C u0 {1,S} """, kinetics = None, ) entry( index = 123, - label = "N3s-OsN3s", + 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", group = """ -1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 N3s u0 {1,S} +1 * C u1 r1 {3,S} +2 * C u1 r0 {4,[S,D,T,B]} +3 C u0 r1 {1,S} +4 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 124, - label = "N3s-SN3s", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C", group = """ -1 * N3s u1 {2,S} {3,S} -2 S u0 {1,S} -3 N3s u0 {1,S} +1 * C u1 r1 {3,[B,D,T]} +2 * C u1 +3 C ux {1,[B,D,T]} """, kinetics = None, ) entry( index = 125, - label = "N3s-N3sN3s", + 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", group = """ -1 * N3s u1 {2,S} {3,S} -2 N3s u0 {1,S} -3 N3s u0 {1,S} +1 * C u1 r1 {3,[B,D,T]} +2 * C u1 {4,[S,D,T,B]} +3 C ux {1,[B,D,T]} +4 C ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 126, - label = "N3d_rad", + 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", group = """ -1 * N3d u1 {2,D} -2 R!H u0 {1,D} +1 * C u1 r1 {3,B} +2 * C u1 r1 {4,[S,D,T,B]} +3 C u0 r1 {1,B} +4 C u0 {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 127, - label = "N3d-Cd", + 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", group = """ -1 * N3d u1 {2,D} -2 Cd u0 {1,D} +1 * C u1 r1 {3,[B,D,T]} +2 * C u1 r0 {4,[S,D,T,B]} +3 C ux {1,[B,D,T]} +4 C ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 128, - label = "N3d-Cdd", + 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", group = """ -1 * N3d u1 {2,D} -2 Cdd u0 {1,D} +1 * C u1 r1 {3,[B,D,T]} +2 * C u1 r0 {4,S} +3 C ux r1 {1,[B,D,T]} +4 C ux r0 {2,S} """, kinetics = None, ) entry( index = 129, - label = "N3d-O2d", + 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", group = """ -1 * N3d u1 {2,D} -2 O2d u0 {1,D} +1 * C u1 r1 {3,[B,D,T]} +2 * C u1 r0 {4,[B,D]} +3 C ux r1 {1,[B,D,T]} +4 C ux r0 {2,[B,D]} """, kinetics = None, ) entry( index = 130, - label = "N3d-S2d", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing", group = """ -1 * N3d u1 {2,D} -2 [S2d,S4d,S4dd,S6d,S6dd,S6ddd] u0 {1,D} +1 * C u1 r0 +2 * R u1 """, kinetics = None, ) entry( index = 131, - label = "N3d-N3d", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R", group = """ -1 * N3d u1 {2,D} -2 N3d u0 {1,D} +1 * C u1 r0 +2 * R u1 {3,[S,D,T,B]} +3 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 132, - label = "N5_rad", + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R", group = """ -1 * [N5sc,N5dc,N5tc,N5b] u1 p0 +1 * C u1 r0 +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} +3 R!H ux {2,[S,D,T,B]} +4 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 133, - label = "N5s_rad", + 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", group = """ -1 * N5sc u1 p0 +1 * C u1 r0 +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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]} """, kinetics = None, ) entry( index = 134, - label = "N5dc_rad", + 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", group = """ -1 * N5dc u1 p0 c+1 +1 * C u1 r0 {6,[S,D,T,B]} +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 135, - label = "N5dc-OdOs", + 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", group = """ -1 * N5dc u1 p0 c+1 {2,D} {3,S} -2 O2d u0 {1,D} -3 O0sc u0 p3 c-1 {1,S} +1 * C u1 r0 {6,[S,D,T,B]} +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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 C ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 136, - label = "N5t_rad", + 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", group = """ -1 * N5tc u1 p0 +1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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 C ux {1,[S,D,T,B]} +7 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) entry( index = 137, - label = "N5b_rad", + 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", group = """ -1 * N5b u1 p0 +1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} +2 * C u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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 C u0 r0 {1,[S,D,T,B]} +7 R!H ux {1,[S,D,T,B]} +8 R!H ux {1,[S,D,T,B]} """, kinetics = None, ) -tree( +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", + group = """ -L1: Y_rad - L2: H_rad - L2: S_rad - L3: S2sJ - L4: SsJ-H - L4: SsJ-C - L5: SsJ-Cs - L5: SsJ-Ct - L5: SsJ-Cb - L5: SsJ-Cd - L5: SsJ-C=S - L4: SsJ-S2s - L4: SsJ-O2s - L4: S2_birad - L2: Ct_rad - L3: Ct_rad/Ct - L3: Ct_rad/Nt - L2: O_rad - L3: O_pri_rad - L3: O_sec_rad - L4: O_rad/NonDe - L4: O_rad/OneDe - L2: O2_birad - L2: Cd_rad - L3: Cd_pri_rad - L3: Cd_sec_rad - L4: Cd_rad/NonDe - L4: Cd_rad/OneDe - L5: Cd_rad/Cd - L3: Cd_allenic - L4: Cd_allenic_Cb - L2: Cb_rad - L2: CO_rad - L3: CO_pri_rad - L3: CO_sec_rad - L4: CO_rad/NonDe - L4: CO_rad/OneDe - L2: CS_rad - L3: CS_pri_rad - L3: CS_sec_rad - L4: CS_rad/NonDe - L4: CS_rad/OneDe - L2: Cs_rad - L3: C_methyl - L3: C_pri_rad - L4: C_rad/H2/Cs - L4: C_rad/H2/Cd - L4: C_rad/H2/Ct - L4: C_rad/H2/Cb - L4: C_rad/H2/CO - L4: C_rad/H2/O - L4: C_rad/H2/CS - L4: C_rad/H2/N - L4: C_rad/H2/S - L3: C_sec_rad - L4: C_rad/H/NonDe - L5: C_rad/H/NonDeN - L5: C_rad/H/NonDeC - L5: C_rad/H/NonDeO - L6: C_rad/H/CsO - L6: C_rad/H/O2 - L6: C_rad/H/SO - L6: C_rad/H/NO - L5: C_rad/H/NonDeS - L4: C_rad/H/OneDe - L5: C_rad/H/OneDeC - L6: C_rad/H/CdCs - L6: C_rad/H/CtCs - L6: C_rad/H/CbCs - L5: C_rad/H/OneDeO - L5: C_rad/H/OneDeS - L5: C_rad/H/OneDeN - L4: C_rad/H/TwoDe - L5: C_rad/H/CdCd - L6: C_rad_cyclopentadiene - L5: C_rad/H/CdCb - L3: C_ter_rad - L4: C_rad/NonDe - L5: C_rad/Cs3 - L5: C_rad/NonDeO - L6: C_rad/NonDeCO - L5: C_rad/NonDeS - L6: C_rad/NonDe2CsSs - L6: C_rad/NonDeCs2Ss - L6: C_rad/NonDe3Ss - L5: C_rad/NonDeN - L4: C_rad/OneDe - L5: C_rad/OneDeCs2 - L5: C_rad/OneDeO - L5: C_rad/OneDeS - L6: C_rad/OneDeCtSs - L6: C_rad/OneDeCbSs - L6: C_rad/OneDeCdSs - L6: C_rad/OneDeCSSs - L6: C_rad/OneDeCOSs - L6: C_rad/OneDeCt2Ss - L6: C_rad/OneDeCb2Ss - L6: C_rad/OneDeCd2Ss - L6: C_rad/OneDeCS2Ss - L6: C_rad/OneDeCO2Ss - L5: C_rad/OneDeN - L4: C_rad/TwoDe - L5: C_rad/TwoDeCs - L5: C_rad/TwoDeO - L5: C_rad/TwoDeS - L5: C_rad/TwoDeN - L4: C_rad/ThreeDe - L2: N1s_rad - L2: N3_rad - L3: N3s_rad - L4: NH2_rad - L4: N3s_pri_rad - L5: N3s-Cs - L5: N3s-O2s - L5: N3s-S - L5: N3s-N3s - L4: N3s_sec_rad - L5: N3s-CsCs - L5: N3s-CsOs - L5: N3s-CsN3s - L5: N3s-OsOs - L5: N3s-OsS - L5: N3s-SS - L5: N3s-OsN3s - L5: N3s-SN3s - L5: N3s-N3sN3s - L3: N3d_rad - L4: N3d-Cd - L4: N3d-Cdd - L4: N3d-O2d - L4: N3d-S2d - L4: N3d-N3d - L2: N5_rad - L3: N5s_rad - L3: N5dc_rad - L4: N5dc-OdOs - L3: N5t_rad - L3: N5b_rad +1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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 C ux {1,[S,D,T,B]} +7 C 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", + group = """ +1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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 C ux {1,[S,D,T,B]} +7 O ux {1,[S,D,T,B]} +""", + kinetics = None, ) -forbidden( - label = "Cl", +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", group = """ -1 *1 Cl u1 +1 * C u1 r0 {6,[S,D,T,B]} +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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 C ux {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} """, - shortDesc = u"""""", - longDesc = -u""" + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {6,[S,D,T,B]} +2 * C u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +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]} +""", + 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", + group = +""" +1 * C u1 r0 +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]} +""", + kinetics = None, +) + +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", + 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 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + 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 C ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,[S,D,T,B]} {6,[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 C ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,[S,D,T,B]} {6,[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 C ux {1,[S,D,T,B]} +6 C ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,[S,D,T,B]} {6,[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 C u0 r0 {1,[S,D,T,B]} +6 [S,N,O,Si,Cl] 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", + 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]} +""", + 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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} +3 C ux {2,[S,D,T,B]} +4 C ux {2,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 r0 {3,S} {4,S} +3 C u0 r0 {2,S} {5,[S,D,T,B]} +4 C u0 r0 {2,S} +5 R!H ux {3,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,[S,D,T,B]} +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} +3 C ux {2,[S,D,T,B]} +4 C ux {2,[S,D,T,B]} +5 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,S} +2 * C u1 r0 {3,S} {4,S} +3 C u0 r0 {2,S} +4 C u0 r0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} +2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} +3 C ux {2,[S,D,T,B]} +4 C ux {2,[S,D,T,B]} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {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]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,D} +3 C ux {2,D} {4,D} +4 C ux {3,D} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,[S,D,T,B]} +2 * C u1 {3,D} +3 C ux {2,D} {4,D} +4 C ux {3,D} +5 C ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,S} +2 * C u1 {3,D} +3 C ux {2,D} {4,D} +4 C ux {3,D} +5 C ux {1,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,S} +2 * C u1 {3,D} +3 C ux r0 {2,D} {4,D} +4 C ux r0 {3,D} +5 C ux r1 {1,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,S} +2 * C u1 {3,D} +3 C ux r0 {2,D} {4,D} +4 C ux r0 {3,D} +5 C ux r0 {1,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,[B,D,T]} +2 * C u1 r0 {3,D} +3 C u0 r0 {2,D} {4,D} +4 C u0 r0 {3,D} +5 C u0 r0 {1,[B,D,T]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,[S,T]} +3 C ux {2,[S,T]} {4,[S,D,T,B]} +4 C ux {3,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,[S,T]} +3 C ux {2,[S,T]} {4,D} +4 C ux {3,D} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,S} +2 * C u1 {3,[S,T]} +3 C ux {2,[S,T]} {4,D} +4 C ux {3,D} +5 C u0 {1,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {5,S} +2 * C u1 {3,[S,T]} +3 C ux {2,[S,T]} {4,D} +4 C ux {3,D} +5 C u0 r0 {1,S} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,S} +3 C u0 {2,S} {4,[B,T]} +4 C u0 {3,[B,T]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 r0 {3,S} +3 C u0 r1 {2,S} {4,[B,T]} +4 C u0 {3,[B,T]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 r0 {3,S} +3 C u0 r0 {2,S} {4,T} +4 C u0 {3,T} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * R u1 {3,S} +3 R!H ux {2,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * R u1 {3,S} +3 C ux {2,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,S} +3 C ux {2,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {4,[S,D,T,B]} +2 * C u1 {3,S} +3 C ux {2,S} +4 R!H u0 {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {4,S} +2 * C u1 r0 {3,S} +3 C u0 r0 {2,S} +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +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", + 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]} +""", + 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", + group = +""" +1 * C u1 r0 +2 * S u1 {3,S} +3 C ux {2,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {4,[S,D,T,B]} +2 * S u1 {3,S} +3 C ux {2,S} +4 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {4,[S,D,T,B]} {5,[S,D,T,B]} +2 * S u1 {3,S} +3 C ux r0 {2,S} +4 R!H ux {1,[S,D,T,B]} +5 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * S u1 {3,S} +3 S ux {2,S} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {4,[S,D,T,B]} +2 * S u1 {3,S} +3 S ux r0 {2,S} +4 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,[D,T]} +3 R!H ux {2,[D,T]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,[D,T]} +3 O u0 {2,[D,T]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {4,D} +2 * C u1 {3,[D,T]} +3 O u0 {2,[D,T]} +4 R!H u0 {1,D} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {4,D} +2 * C u1 r0 {3,[D,T]} +3 O u0 {2,[D,T]} +4 C u0 r0 {1,D} +""", + kinetics = None, +) + +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", + 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} +""", + 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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,[D,T]} +3 C ux {2,[D,T]} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,T} +3 C ux r0 {2,T} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 +2 * C u1 {3,D} +3 C u0 {2,D} +""", + kinetics = None, +) + +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", + group = +""" +1 * C u1 r0 {4,[S,D,T,B]} +2 * C u1 r0 {3,D} +3 C u0 {2,D} +4 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) +entry( + index = 188, + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C", + group = +""" +1 * S u1 +2 * S u1 """, + kinetics = None, +) + +entry( + index = 189, + label = "Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_N-1CS->C_Ext-1S-R", + group = +""" +1 * S u1 r0 {3,[S,D,T,B]} +2 * S u1 r0 +3 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, +) + +tree( +""" +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 + 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 +""" ) forbidden( - label = "Cl_2", + label = "Cl", group = """ -1 *2 Cl u1 +1 * Cl u1 """, shortDesc = u"""""", longDesc = @@ -1873,10 +2744,10 @@ label = "O4", group = """ -1 O u1 {2,S} -2 *1 O u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 O u1 {3,S} +1 O u1 {2,S} +2 * O u0 {1,S} {3,S} +3 * O u0 {2,S} {4,S} +4 O u1 {3,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 74d1462d94..45719ddecf 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -18,3 +18,2853 @@ is apparently not causing a problem """ +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + longDesc = +u""" +BM rule fitted to 2 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 4.58025465656 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + rank = 11, + shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 5.58841330597""", + longDesc = +u""" +BM rule fitted to 2 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 5.58841330597 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + longDesc = +u""" +BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing +Total Standard Deviation in ln(k): 2.84262303871 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + rank = 11, + shortDesc = u"""BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 5.02989766626""", + longDesc = +u""" +BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 5.02989766626 +""", +) + +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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 + 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 +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 +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 + 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 +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 +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) + +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"""), + 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""", + 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 +""", +) +