From 71c6f5f60c0ad4c469b08bf88fb09962dd639d52 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 14 Jun 2021 12:32:14 -0400 Subject: [PATCH] train intra_H_migration tree --- .../families/intra_H_migration/groups.py | 12650 ++++++++--- .../families/intra_H_migration/rules.py | 11346 +++++++++- .../intra_H_migration/training/dictionary.txt | 17427 ++++++++-------- .../intra_H_migration/training/reactions.py | 4766 ++--- 4 files changed, 31332 insertions(+), 14857 deletions(-) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 54128d7378..e8af35eadb 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -2,15 +2,23 @@ # encoding: utf-8 name = "intra_H_migration/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ -template(reactants=["RnH"], products=["RnH"], ownReverse=True) +template(reactants=["Root"], products=["RnH"], ownReverse=True) reversible = True +reverseMap = {'*1': '*2', '*2': '*1'} + +reactantNum = 1 + +productNum = 1 + +autoGenerated = False + recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -18,4868 +26,12418 @@ ['LOSE_RADICAL', '*1', '1'], ]) -reverseMap = {'*1':'*2','*2':'*1'} - -reactantNum = 1 -productNum = 1 - boundaryAtoms = ["*1", "*2"] entry( index = 0, - label = "RnH", - group = """ -1 *2 R!H u0 {3,S} -2 *1 R!H u1 -3 *3 H u0 {1,S} + label = "Root", + group = +""" +1 *2 R!H u0 {2,S} +2 *3 H u0 {1,S} +3 *1 R!H u1 """, kinetics = None, ) entry( index = 1, - label = "Y_rad_out", + label = "Root_1R!H->C", group = """ -1 *1 R!H u1 +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 R!H u1 """, kinetics = None, ) entry( index = 2, - label = "XH_out", + label = "Root_1R!H->C_3R!H->C", group = """ -1 *2 R!H u0 {2,S} -2 *3 H u0 {1,S} +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 C u1 """, kinetics = None, ) entry( index = 3, - label = "R2Hall", - group = "OR{R2H}", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 R!H ux {1,[S,D,T,B,Q]} +""", kinetics = None, ) entry( index = 4, - label = "R2H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C", group = """ -1 *2 R!H u0 {2,[S,D,T,B]} {3,S} -2 *1 R!H u1 {1,[S,D,T,B]} -3 *3 H u0 {1,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux {1,D} """, kinetics = None, ) entry( index = 5, - label = "R2H_S", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing", group = """ -1 *2 R!H u0 {2,S} {3,S} -2 *1 R!H u1 {1,S} -3 *3 H u0 {1,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux r1 {1,D} """, kinetics = None, ) entry( index = 6, - label = "R2H_S_cy3", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R", group = """ -1 *2 R!H u0 {2,S} {3,[S,D,B]} {4,S} -2 *1 R!H u1 {1,S} {3,[S,D,B]} -3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} -4 *3 H u0 {1,S} +1 *2 C u0 {2,S} {4,D} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux r1 {1,D} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 7, - label = "R2H_S_cy4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing", group = """ -1 *2 R!H u0 {2,S} {3,[S,D,B]} {5,S} -2 *1 R!H u1 {1,S} {4,[S,D,B]} -3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} -4 R!H u0 {2,[S,D,B]} {3,[S,D,B]} -5 *3 H u0 {1,S} +1 *2 C u0 {2,S} {4,D} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D,T,B,Q]} +4 C u0 r1 {1,D} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 8, - label = "R2H_S_cy5", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing_Ext-4R!H-R", group = """ -1 *2 R!H u0 {2,S} {3,[S,D,B]} {6,S} -2 *1 R!H u1 {1,S} {5,[S,D,B]} -3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} -4 R!H u0 {3,[S,D,B]} {5,[S,D,B]} -5 R!H u0 {2,[S,D,B]} {4,[S,D,B]} -6 *3 H u0 {1,S} +1 *2 C u0 r1 {2,S} {4,D} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D,T,B,Q]} +4 C u0 r1 {1,D} {8,[S,D,T,B,Q]} +5 C ux r1 {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 r1 {5,[S,D,T,B,Q]} +7 C ux r1 {1,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "R2H_S_cys2_5_7", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-3C-inRing", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} {7,[S,D,B]} -2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} -3 *3 H u0 {2,S} -4 R!H u0 {2,[S,D,B]} {5,[S,D,B]} -5 R!H u0 {4,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} {11,[S,D,B]} -7 R!H u0 {1,[S,D,B]} {8,[S,D,B]} -8 R!H u0 {7,[S,D,B]} {9,[S,D,B]} -9 R!H u0 {8,[S,D,B]} {10,[S,D,B]} -10 R!H u0 {9,[S,D,B]} {11,[S,D,B]} -11 R!H u0 {6,[S,D,B]} {10,[S,D,B]} +1 *2 C u0 r1 {2,S} {4,D} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} +4 C ux r1 {1,D} +5 C u0 r1 {3,[S,D,T,B,Q]} {6,S} +6 C ux r1 {5,S} +7 C u0 r1 {1,S} """, kinetics = None, ) entry( index = 10, - label = "R2H_D", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R", group = """ -1 *2 R!H u0 {2,D} {3,S} -2 *1 R!H u1 {1,D} -3 *3 H u0 {1,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux r1 {1,D} {6,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 11, - label = "R2H_B", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *2 R!H u0 {1,B} {3,S} -3 *3 H u0 {2,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {7,S} +4 C ux r1 {1,D} {6,S} +5 C ux {3,[S,D,T,B,Q]} +6 C u0 {4,S} {7,[S,D,T,B,Q]} +7 C ux {3,S} {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 12, - label = "R3Hall", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_1C-inRing", group = """ -1 *4 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *2 R!H u0 {1,[S,D,T,B]} {4,S} -3 *1 R!H u1 {1,[S,D,T,B]} -4 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D,T,B,Q]} {7,S} +4 C ux r1 {1,D} {6,S} +5 C ux r1 {3,[S,D,T,B,Q]} +6 C u0 r1 {4,S} {7,[S,D,T,B,Q]} +7 C ux r1 {3,S} {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 13, - label = "R3HJ", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_N-1C-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *2 R!H u0 {2,[S,D,T,B]} {4,S} -4 *3 H u0 {3,S} +1 *2 C u0 r0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D,T,B,Q]} {7,S} +4 C ux r1 {1,D} {6,S} +5 C ux r1 {3,[S,D,T,B,Q]} +6 C u0 r1 {4,S} {7,[S,D,T,B,Q]} +7 C ux r1 {3,S} {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 14, - label = "R3H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing", group = """ -1 *4 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *2 R!H u0 {1,[S,D,T,B]} {4,S} -3 *1 R!H u1 {1,[S,D,T,B]} -4 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux r1 {1,D} {6,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "R3H_SR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H", group = """ -1 *4 R!H u0 {2,[S,D,T,B]} {3,S} -2 *2 R!H u0 {1,[S,D,T,B]} {4,S} -3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux r1 {1,D} {6,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} {7,D} +7 C ux {6,D} """, kinetics = None, ) entry( index = 16, - label = "R3H_SS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-1C-R", group = """ -1 *4 R!H u0 {2,S} {3,S} -2 *2 R!H u0 {1,S} {4,S} -3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} {8,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,D} +4 C u0 r1 {1,D} {6,S} +5 C u0 r0 {3,D} +6 C u0 r1 {4,S} {7,D} +7 C u0 r1 {6,D} +8 C u0 r1 {1,S} """, kinetics = None, ) entry( index = 17, - label = "R3H_SS_12cy3", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-4R!H-R", group = """ -1 *4 R!H u0 {2,S} {3,[S,D,B]} {4,S} -2 *1 R!H u1 {1,S} {3,[S,D,B]} -3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} -4 *2 R!H u0 {1,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,S} +4 C ux r1 {1,D} {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +5 C ux r1 {3,S} +6 C ux r1 {4,[S,D,T,B,Q]} {7,D} +7 C ux {6,D} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 18, - label = "R3H_SS_23cy3", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-5R!H-R", group = """ -1 *4 R!H u0 {2,S} {3,[S,D,B]} {4,S} -2 *2 R!H u0 {1,S} {3,[S,D,B]} {5,S} -3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} -4 *1 R!H u1 {1,S} -5 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,S} +4 C u0 r1 {1,D} {6,S} +5 C u0 r1 {3,S} {8,D} +6 C u0 r1 {4,S} {7,D} +7 C u0 r1 {6,D} +8 C u0 r1 {5,D} """, kinetics = None, ) entry( index = 19, - label = "R3H_SS_13cy4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H", group = """ -1 *1 R!H u1 {2,S} {5,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} -4 *3 H u0 {3,S} -5 *5 R!H u0 {1,[S,D,B]} {3,[S,D,B]} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C u0 r1 {1,D} {6,S} +5 C u0 {3,[S,D,T,B,Q]} +6 C u0 {4,S} {7,[S,T,B]} +7 C u0 {6,[S,T,B]} """, kinetics = None, ) entry( index = 20, - label = "R3H_SS_12cy4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing", group = """ -1 *4 R!H u0 {2,S} {3,[S,D,B]} {5,S} -2 *1 R!H u1 {1,S} {4,[S,D,B]} -3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} -4 R!H u0 {2,[S,D,B]} {3,[S,D,B]} -5 *2 R!H u0 {1,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C u0 r1 {1,D} {6,S} +5 C u0 {3,[S,D,T,B,Q]} +6 C u0 {4,S} {7,[S,T,B]} +7 C u0 r1 {6,[S,T,B]} """, kinetics = None, ) entry( index = 21, - label = "R3H_SS_23cy4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing", group = """ -1 *4 R!H u0 {2,S} {4,[S,D,B]} {5,S} -2 *2 R!H u0 {1,S} {3,[S,D,B]} {6,S} -3 R!H u0 {2,[S,D,B]} {4,[S,D,B]} -4 R!H u0 {1,[S,D,B]} {3,[S,D,B]} -5 *1 R!H u1 {1,S} -6 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,S} +4 C u0 r1 {1,D} {6,S} +5 C u0 {3,S} +6 C u0 {4,S} {7,[S,T,B]} +7 C u0 r1 {6,[S,T,B]} """, kinetics = None, ) entry( index = 22, - label = "R3H_SS_13cy5", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing_Ext-6R!H-R", group = """ -1 *2 R!H u0 {2,S} {3,[S,D,B]} {6,S} -2 *4 R!H u0 {1,S} {4,S} -3 R!H u0 {1,[S,D,B]} {5,[S,D,B]} -4 *1 R!H u1 {2,S} {5,[S,D,B]} -5 R!H u0 {3,[S,D,B]} {4,[S,D,B]} -6 *3 H u0 {1,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,S} +4 C u0 r1 {1,D} {6,S} +5 C u0 r1 {3,S} +6 C u0 r1 {4,S} {7,B} {8,B} +7 C u0 r1 {6,B} +8 C u0 r1 {6,B} """, kinetics = None, ) entry( index = 23, - label = "R3H_SS_12cy5", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_N-3C-inRing", group = """ -1 *4 R!H u0 {2,S} {3,[S,D,B]} {6,S} -2 *1 R!H u1 {1,S} {5,[S,D,B]} -3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} -4 R!H u0 {3,[S,D,B]} {5,[S,D,B]} -5 R!H u0 {2,[S,D,B]} {4,[S,D,B]} -6 *2 R!H u0 {1,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} +4 C u0 r1 {1,D} {6,S} +5 C u0 r1 {3,[S,D,T,B,Q]} +6 C u0 r1 {4,S} {7,[S,T,B]} +7 C u0 r1 {6,[S,T,B]} """, kinetics = None, ) entry( index = 24, - label = "R3H_SS_23cy5", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing", group = """ -1 *4 R!H u0 {2,S} {4,[S,D,B]} {6,S} -2 *2 R!H u0 {1,S} {3,[S,D,B]} {7,S} -3 R!H u0 {2,[S,D,B]} {5,[S,D,B]} -4 R!H u0 {1,[S,D,B]} {5,[S,D,B]} -5 R!H u0 {3,[S,D,B]} {4,[S,D,B]} -6 *1 R!H u1 {1,S} -7 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C u0 r1 {1,D} {6,S} +5 C u0 {3,S} +6 C u0 {4,S} {7,[S,T,B]} +7 C u0 r0 {6,[S,T,B]} """, kinetics = None, ) entry( index = 25, - label = "R3H_SS_2Cd", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-7R!H-R", group = """ -1 *4 Cd u0 {2,S} {3,S} -2 *2 R!H u0 {1,S} {4,S} -3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,S} +4 C u0 r1 {1,D} {6,S} +5 C u0 r1 {3,S} +6 C u0 r1 {4,S} {7,S} +7 C u0 r0 {6,S} {8,T} +8 C u0 r0 {7,T} """, kinetics = None, ) entry( index = 26, - label = "R3H_SS_O", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-4R!H-R", group = """ -1 *4 O2s u0 {2,S} {3,S} -2 *2 R!H u0 {1,S} {4,S} -3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,S} +4 C u0 r1 {1,D} {6,S} {8,S} +5 C u0 r1 {3,S} +6 C u0 r0 {4,S} {7,T} +7 C u0 r0 {6,T} +8 C u0 r1 {4,S} """, kinetics = None, ) entry( index = 27, - label = "R3H_SS_Cs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing", group = """ -1 *4 Cs u0 {2,S} {3,S} -2 *2 R!H u0 {1,S} {4,S} -3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +1 *2 C u0 r0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C u0 r1 {1,D} {6,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 C u0 {4,S} {7,[S,D,T,B,Q]} +7 C u0 {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 28, - label = "R3H_SS_S", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing_Ext-3C-R", group = """ -1 *4 S2s u0 {2,S} {3,S} -2 *2 R!H u0 {1,S} {4,S} -3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +1 *2 C u0 r0 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C u0 r1 {1,D} {6,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 C u0 r1 {4,S} {7,[S,D,T,B,Q]} +7 C u0 r1 {6,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 29, - label = "R3H_SD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-6R!H-R", group = """ -1 *4 Cd u0 {2,D} {3,S} -2 *2 R!H u0 {1,D} {4,S} -3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,S} +4 C u0 r1 {1,D} +5 C u0 r1 {3,S} {6,S} +6 C u0 r0 {5,S} {7,T} +7 C u0 r0 {6,T} """, kinetics = None, ) entry( index = 30, - label = "R3H_ST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *2 R!H u0 {2,T} {4,S} -4 *3 H u0 {3,S} +1 *2 C u0 r1 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D,T,B,Q]} +4 C ux r1 {1,D} {7,[S,D,T,B,Q]} +5 C ux r1 {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 31, - label = "R3H_SB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *2 R!H u0 {2,B} {4,S} -4 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux r0 {1,D} """, kinetics = None, ) entry( index = 32, - label = "R3H_MS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing", group = """ -1 *4 R!H u0 {2,S} {3,[D,T,B]} -2 *2 R!H u0 {1,S} {4,S} -3 *1 R!H u1 {1,[D,T,B]} -4 *3 H u0 {2,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 +4 C ux r0 {1,D} """, kinetics = None, ) entry( index = 33, - label = "R3H_DS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C", group = """ -1 *4 Cd u0 {2,S} {3,D} -2 *2 R!H u0 {1,S} {4,S} -3 *1 R!H u1 {1,D} -4 *3 H u0 {2,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,S} +4 C ux r0 {1,D} +5 C ux {3,S} """, kinetics = None, ) entry( index = 34, - label = "R3H_DS_benzofulvenyl", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H", group = """ -1 Cb u0 {2,B} {3,S} {4,B} -2 Cb u0 {1,B} {5,B} {6,S} -3 *4 Cd u0 {1,S} {7,S} {10,D} -4 Cb u0 {1,B} {8,B} -5 Cb u0 {2,B} {9,B} -6 Cd u0 {2,S} {7,D} -7 *2 R!H u0 {3,S} {6,D} {11,S} -8 Cb u0 {4,B} {9,B} -9 Cb u0 {5,B} {8,B} -10 *1 R!H u1 {3,D} -11 *3 H u0 {7,S} +1 *2 C u0 r0 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,S} +4 C u0 r0 {1,D} +5 C u0 r1 {3,S} {6,S} +6 C u0 r1 {5,S} """, kinetics = None, ) entry( index = 35, - label = "R3H_TS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,S} +4 C ux r0 {1,D} +5 C ux {3,S} {6,[B,D,T,Q]} +6 C ux {5,[B,D,T,Q]} """, kinetics = None, ) entry( index = 36, - label = "R3H_BS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-4R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {4,[S,D,T,B,Q]} {5,S} +4 C ux r0 {1,D} {3,[S,D,T,B,Q]} +5 C ux r1 {3,S} {6,[B,D,T,Q]} +6 C ux r1 {5,[B,D,T,Q]} """, kinetics = None, ) entry( index = 37, - label = "R3H_BB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-3C-1C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *2 R!H u0 {2,B} {4,S} -4 *3 H u0 {3,S} +1 *2 C u0 r0 {2,S} {3,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {5,S} +4 C u0 r0 {1,D} +5 C u0 r1 {3,S} {6,D} +6 C u0 r1 {5,D} """, kinetics = None, ) entry( index = 38, - label = "R4Hall", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C", group = """ -1 *5 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *2 R!H u0 {1,[S,D,T,B]} {5,S} -4 *1 R!H u1 {2,[S,D,T,B]} -5 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[B,D,T,Q]} +4 C ux r0 {1,D} +5 C ux {3,[B,D,T,Q]} """, kinetics = None, ) entry( index = 39, - label = "R4HJ_1", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *2 R!H u0 {3,[S,D,T,B]} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[B,D,T,Q]} +4 C ux r0 {1,D} +5 C ux {3,[B,D,T,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 40, - label = "R4HJ_2", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Ext-1C-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *2 R!H u0 {3,[S,D,T,B]} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,D} {8,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,B} +4 C ux r0 {1,D} +5 C ux r1 {3,B} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 41, - label = "R4H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Int-6R!H-1C", group = """ -1 *5 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *2 R!H u0 {1,[S,D,T,B]} {5,S} -4 *1 R!H u1 {2,[S,D,T,B]} -5 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[B,D,T,Q]} +4 C ux r0 {1,D} +5 C ux r1 {3,[B,D,T,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +7 C ux r1 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 42, - label = "R4H_RSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R", group = """ -1 *5 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 R!H u0 {1,S} {4,[S,D,T,B]} -3 *2 R!H u0 {1,[S,D,T,B]} {5,S} -4 *1 R!H u1 {2,[S,D,T,B]} -5 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[B,D,T,Q]} {7,B} +4 C ux r0 {1,D} {6,[S,D,T,B,Q]} +5 C ux {3,[B,D,T,Q]} +6 C ux {4,[S,D,T,B,Q]} +7 C u0 {3,B} """, kinetics = None, ) entry( index = 43, - label = "R4H_RSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R_Int-5R!H-1C", group = """ -1 *5 R!H u0 {2,S} {3,S} -2 *4 R!H u0 {1,S} {4,[S,D,T,B]} -3 *2 R!H u0 {1,S} {5,S} -4 *1 R!H u1 {2,[S,D,T,B]} -5 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[B,D,T,Q]} {7,B} +4 C ux r0 {1,D} {6,[S,D,T,B,Q]} +5 C ux r1 {1,[S,D,T,B,Q]} {3,[B,D,T,Q]} +6 C ux r0 {4,[S,D,T,B,Q]} +7 C u0 r1 {3,B} """, kinetics = None, ) entry( index = 44, - label = "R4H_SSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-1C-R", group = """ -1 *5 R!H u0 {2,S} {3,S} -2 *4 R!H u0 {1,S} {4,S} -3 *2 R!H u0 {1,S} {5,S} -4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[B,D,T,Q]} +4 C ux r0 {1,D} +5 C ux r1 {3,[B,D,T,Q]} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 45, - label = "R4H_SS(Cd)S", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing", group = """ -1 *5 R!H u0 {2,S} {3,S} {4,D} -2 *4 R!H u0 {1,S} {5,S} -3 *2 R!H u0 {1,S} {6,S} -4 Cd u0 {1,D} -5 *1 R!H u1 {2,S} -6 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux r0 {1,D} """, kinetics = None, ) entry( index = 46, - label = "R4H_S(Cd)SS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C", group = """ -1 *4 R!H u0 {2,S} {4,S} {5,D} -2 *5 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {6,S} -4 *1 R!H u1 {1,S} -5 Cd u0 {1,D} -6 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} +4 C ux r0 {1,D} {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 47, - label = "R4H_SSS_SCs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,D} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,S} +4 C u0 r0 {1,D} {3,S} +5 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 48, - label = "R4H_SSS_CsS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R", group = """ -1 *5 S2s u0 {2,S} {3,S} -2 *4 Cs u0 {1,S} {4,S} -3 *2 R!H u0 {1,S} {5,S} -4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,S} +4 C u0 r0 {1,D} {3,S} +5 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 49, - label = "R4H_SSS_OCs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_5R!H-inRing", group = """ -1 *5 Cs u0 {2,S} {3,S} -2 *4 O2s u0 {1,S} {4,S} -3 *2 R!H u0 {1,S} {5,S} -4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +1 *2 C u0 r0 {2,S} {4,D} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,S} +4 C u0 r0 {1,D} {3,S} +5 C ux r1 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 50, - label = "R4H_SSS_O(Cs)Cs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_N-5R!H-inRing", group = """ -1 *5 Cs u0 {2,S} {3,S} {4,S} -2 *4 O2s u0 {1,S} {5,S} -3 *2 R!H u0 {1,S} {6,S} -4 Cs u0 {1,S} -5 *1 R!H u1 {2,S} -6 *3 H u0 {3,S} +1 *2 C u0 r0 {2,S} {4,D} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} +4 C u0 r0 {1,D} {3,S} +5 C u0 r0 {1,S} {6,D} +6 C u0 r0 {5,D} """, kinetics = None, ) entry( index = 51, - label = "R4H_SSS_O(Cs)CsCs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R", group = """ -1 *5 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 O2s u0 {1,S} {6,S} -3 *2 R!H u0 {1,S} {7,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 *1 R!H u1 {2,S} -7 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} {5,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,S} {6,[S,D,T,B,Q]} +4 C u0 r0 {1,D} {3,S} +5 C u0 {1,S} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 52, - label = "R4H_DSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R_Ext-3C-R", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,D} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r0 {1,D} {3,S} +5 C u0 r0 {1,S} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 53, - label = "R4H_TSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 C ux r0 {1,D} {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 54, - label = "R4H_BSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_Ext-3C-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C u0 r0 {1,D} {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 55, - label = "R4H_RSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_5R!H-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 C ux r0 {1,D} {3,[S,D,T,B,Q]} +5 C ux r1 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 56, - label = "R4H_SSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_N-5R!H-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {5,S} +4 C u0 r0 {1,D} {3,S} +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 57, - label = "R4H_DSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-4R!H-R", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} +4 C ux r0 {1,D} {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 58, - label = "R4H_TSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,[S,D,T,B,Q]} +4 C ux r0 {1,D} """, kinetics = None, ) entry( index = 59, - label = "R4H_BSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {3,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 60, - label = "R4H_RST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {3,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C u0 r0 {1,D} {5,S} +5 C ux r1 {4,S} """, kinetics = None, ) entry( index = 61, - label = "R4H_SST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing_Ext-3C-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {3,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {6,[S,D,T,B,Q]} +4 C u0 r0 {1,D} {5,S} +5 C ux r1 {4,S} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 62, - label = "R4H_DST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_N-5R!H-inRing", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {3,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} +4 C u0 r0 {1,D} {5,D} +5 C u0 r0 {4,D} """, kinetics = None, ) entry( index = 63, - label = "R4H_TST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 C ux r0 {1,D} +5 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 64, - label = "R4H_BST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,[S,D,T,B,Q]} {5,S} +4 C ux r0 {1,D} +5 C ux {3,S} """, kinetics = None, ) entry( index = 65, - label = "R4H_RSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,[S,D,T,B,Q]} {5,S} {6,[S,D,T,B,Q]} +4 C ux r0 {1,D} +5 C ux {3,S} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 66, - label = "R4H_SSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_5R!H-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,[S,D,T,B,Q]} {5,S} +4 C ux r0 {1,D} +5 C ux r1 {3,S} """, kinetics = None, ) entry( index = 67, - label = "R4H_DSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H-inRing", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {3,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {5,S} +4 C u0 r0 {1,D} +5 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 68, - label = "R4H_D(S)SB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_N-Sp-5R!H-3C", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} {6,[S,D,B]} -3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} -6 C u0 {2,[S,D,B]} +1 *2 C u0 r0 {2,S} {3,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {5,[B,D,T,Q]} +4 C u0 r0 {1,D} +5 C u0 {3,[B,D,T,Q]} """, kinetics = None, ) entry( index = 69, - label = "R4H_DSB_benzofulvenyl", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H", group = """ -1 *5 Cb u0 {2,B} {3,S} {4,B} -2 Cb u0 {1,B} {5,B} {6,S} -3 *4 Cd u0 {1,S} {7,S} {10,D} -4 *2 R!H u0 {1,B} {8,B} {11,S} -5 Cb u0 {2,B} {9,B} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {3,S} {6,D} -8 Cb u0 {4,B} {9,B} -9 Cb u0 {5,B} {8,B} -10 *1 R!H u1 {3,D} -11 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} +4 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +5 C u0 {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 70, - label = "R4H_TSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_Sp-5R!H-3C", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,D} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 C u0 r0 {1,D} {5,D} +5 C u0 r0 {3,S} {4,D} """, kinetics = None, ) entry( index = 71, - label = "R4H_BSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,D} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,D} +4 C u0 r0 {1,D} {5,S} +5 C u0 {3,D} {4,S} """, kinetics = None, ) entry( index = 72, - label = "R4H_SMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C_Ext-1C-R", group = """ -1 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} -3 *2 R!H u0 {1,S} {5,S} -4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +1 *2 C u0 r0 {2,S} {4,D} {6,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,D} +4 C u0 r0 {1,D} {5,S} +5 C u0 {3,D} {4,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 73, - label = "R4H_SDS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R", group = """ -1 *5 Cd u0 {2,D} {3,S} -2 *4 Cd u0 {1,D} {4,S} -3 *2 R!H u0 {1,S} {5,S} -4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,D} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} +4 C u0 r0 {1,D} +5 R!H ux {3,[S,D,T,B,Q]} +6 C u0 {1,S} """, kinetics = None, ) entry( index = 74, - label = "R4H_STS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Ext-3C-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,D} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r0 {1,D} +5 R!H ux {3,[S,D,T,B,Q]} +6 C u0 r0 {1,S} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 75, - label = "R4H_SBS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Int-6R!H-3C", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *5 Cb u0 {2,B} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,D} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} {6,S} +4 C u0 r0 {1,D} +5 C u0 r0 {3,S} +6 C u0 r0 {1,S} {3,S} """, kinetics = None, ) entry( index = 76, - label = "R4H_SMM", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-1C-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} -3 *5 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *2 R!H u0 {3,[D,B]} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,D} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 C u0 r0 {1,D} +5 C u0 r0 {1,S} """, kinetics = None, ) entry( index = 77, - label = "R4H_SBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *5 Cbf u0 {2,B} {4,B} -4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 R!H ux {1,[S,T,Q,B]} """, kinetics = None, ) entry( index = 78, - label = "R4H_MMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R", group = """ -1 *1 R!H u1 {2,[D,B]} -2 *4 [Cbf,Cdd] u0 {1,[D,B]} {3,[D,B]} -3 *5 [Cb,Cd] u0 {2,[D,B]} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 R!H ux {1,[S,T,Q,B]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 79, - label = "R4H_BBS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *5 Cb u0 {2,B} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 R!H ux {1,[S,T,Q,B]} {5,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 80, - label = "R4H_BBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H", group = """ -1 *1 R!H u1 {2,B} {15,B} -2 *4 Cbf u0 {1,B} {3,B} {12,B} -3 *5 Cbf u0 {2,B} {4,B} {9,B} -4 *2 R!H u0 {3,B} {5,S} {6,B} -5 *3 H u0 {4,S} -6 [Cb,Cbf] u0 {4,B} {7,B} -7 [Cb,Cbf] u0 {6,B} {8,B} -8 [Cb,Cbf] u0 {7,B} {9,B} -9 Cbf u0 {3,B} {8,B} {10,B} -10 [Cb,Cbf] u0 {9,B} {11,B} -11 [Cb,Cbf] u0 {10,B} {12,B} -12 Cbf u0 {2,B} {11,B} {13,B} -13 [Cb,Cbf] u0 {12,B} {14,B} -14 [Cb,Cbf] u0 {13,B} {15,B} -15 [Cb,Cbf] u0 {1,B} {14,B} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 R!H ux {1,[S,T,Q,B]} {5,S} +5 R!H ux {3,[S,D,T,B,Q]} {4,S} """, kinetics = None, ) entry( index = 81, - label = "R5Hall", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C", group = """ -1 *6 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *5 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *4 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} -4 *2 R!H u0 {2,[S,D,T,B]} {6,S} -5 *1 R!H u1 {3,[S,D,T,B]} -6 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,B} +4 C u0 {1,[S,T,Q,B]} {5,S} +5 C u0 {3,B} {4,S} """, kinetics = None, ) entry( index = 82, - label = "R5HJ_1", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,B} +4 C u0 {1,[S,T,Q,B]} {5,S} +5 C u0 {3,B} {4,S} +6 C u0 {1,S} """, kinetics = None, ) entry( index = 83, - label = "R5HJ_2", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R_Ext-6R!H-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,B} +4 C u0 {1,[S,T,Q,B]} {5,S} +5 C u0 r1 {3,B} {4,S} +6 C u0 r0 {1,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 84, - label = "R5HJ_3", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H ux {1,[S,T,Q,B]} {5,S} +5 R!H ux {3,[S,D]} {4,S} """, kinetics = None, ) entry( index = 85, - label = "R5H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R", group = """ -1 *6 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *5 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *4 R!H u0 {1,[S,D,T,B]} {5,[S,D,T,B]} -4 *2 R!H u0 {2,[S,D,T,B]} {6,S} -5 *1 R!H u1 {3,[S,D,T,B]} -6 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H ux {1,[S,T,Q,B]} {5,S} +5 R!H ux {3,[S,D]} {4,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 86, - label = "R5H_RSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing", group = """ -1 *6 R!H u0 {2,S} {3,S} -2 *5 R!H u0 {1,S} {4,[S,D,T,B]} -3 *4 R!H u0 {1,S} {5,[S,D,T,B]} -4 *2 R!H u0 {2,[S,D,T,B]} {6,S} -5 *1 R!H u1 {3,[S,D,T,B]} -6 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 C ux {1,[S,T,Q,B]} {5,S} +5 C ux r1 {3,[S,D]} {4,S} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 87, - label = "R5H_SSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing", group = """ -1 *6 R!H u0 {2,S} {3,S} -2 *5 R!H u0 {1,S} {4,[S,D,T,B]} -3 *4 R!H u0 {1,S} {5,S} -4 *2 R!H u0 {2,[S,D,T,B]} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D]} +4 C ux {1,[S,T,Q,B]} {5,S} +5 C ux r1 {3,[S,D]} {4,S} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 88, - label = "R5H_SSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R", group = """ -1 *6 R!H u0 {2,S} {3,S} -2 *5 R!H u0 {1,S} {4,S} -3 *4 R!H u0 {1,S} {5,S} -4 *2 R!H u0 {2,S} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,S} {7,[S,D,T,B,Q]} +4 C u0 {1,S} {5,S} +5 C u0 r1 {3,S} {4,S} +6 C u0 {1,S} +7 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 89, - label = "R5H_CCC", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-8R!H-5R!H", group = """ -1 *6 C u0 {2,S} {3,S} -2 *5 C u0 {1,S} {4,S} -3 *4 C u0 {1,S} {5,S} -4 *2 R!H u0 {2,S} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 r1 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,S} {7,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {3,S} {4,S} {8,S} +6 C u0 r1 {1,S} +7 C ux r1 {3,[S,D,T,B,Q]} +8 C u0 r1 {5,S} """, kinetics = None, ) entry( index = 90, - label = "R5H_CCC(Cd)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-8R!H-5R!H", group = """ -1 *5 C u0 {2,S} {3,S} {5,D} -2 *6 C u0 {1,S} {4,S} -3 *2 R!H u0 {1,S} {6,S} -4 *4 C u0 {2,S} {7,S} -5 Cd u0 {1,D} -6 *3 H u0 {3,S} -7 *1 R!H u1 {4,S} +1 *2 C u0 r1 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,S} {7,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {3,S} {4,S} {8,[B,D,T,Q]} +6 C u0 r1 {1,S} +7 C ux r1 {3,[S,D,T,B,Q]} +8 C u0 r1 {5,[B,D,T,Q]} """, kinetics = None, ) entry( index = 91, - label = "R5H_C(Cd)CC", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-4R!H-R", group = """ -1 *4 C u0 {2,S} {5,S} {6,D} -2 *6 C u0 {1,S} {3,S} -3 *5 C u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {7,S} -5 *1 R!H u1 {1,S} -6 Cd u0 {1,D} -7 *3 H u0 {4,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D]} +4 C ux r1 {1,[S,T,Q,B]} {5,S} {7,[S,D,T,B,Q]} +5 C ux r1 {3,[S,D]} {4,S} +6 C ux r1 {1,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 92, - label = "R5H_CCC_O", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_N-3C-inRing", group = """ -1 *2 R!H u0 {2,S} {5,S} {6,D} -2 *5 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *4 C u0 {3,S} {7,S} -5 *3 H u0 {1,S} -6 O2d u0 {1,D} -7 *1 R!H u1 {4,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[S,D]} +4 C ux r1 {1,[S,T,Q,B]} {5,S} +5 C ux r1 {3,[S,D]} {4,S} +6 C ux r1 {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 93, - label = "R5H_CC(O2d)CC", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 CO u0 {3,S} {5,S} {7,D} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 O2d u0 {4,D} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H ux {1,[S,T,Q,B]} {5,S} +5 R!H ux r0 {3,[S,D]} {4,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 94, - label = "R5H_CCC(O2d)C", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 CO u0 {2,S} {4,S} {7,D} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 O2d u0 {3,D} +1 *2 C u0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H ux {1,S} {5,S} +5 R!H ux r0 {3,[S,D]} {4,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 95, - label = "R5H_CCCC(O2d)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_1C-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 CO u0 {1,S} {3,S} {7,D} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 O2d u0 {2,D} +1 *2 C u0 r1 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H u0 {1,S} {5,S} +5 R!H u0 r0 {3,[S,D]} {4,S} +6 R!H u0 {1,S} """, kinetics = None, ) entry( index = 96, - label = "R5H_SSSS_CsCsS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing", group = """ -1 *6 Cs u0 {2,S} {3,S} -2 *5 S2s u0 {1,S} {4,S} -3 *4 Cs u0 {1,S} {5,S} -4 *2 R!H u0 {2,S} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H ux {1,S} {5,S} +5 R!H ux r0 {3,[S,D]} {4,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 97, - label = "R5H_SSSS_OCC", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R", group = """ -1 *6 Cs u0 {2,S} {3,S} -2 *5 Cs u0 {1,S} {4,S} -3 *4 O2s u0 {1,S} {5,S} -4 *2 R!H u0 {2,S} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 C ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 98, - label = "R5H_SSSS_OCC_C", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-5R!H-R", group = """ -1 *6 Cs u0 {2,S} {3,S} {5,S} -2 *5 Cs u0 {1,S} {4,S} -3 *4 O2s u0 {1,S} {6,S} -4 *2 R!H u0 {2,S} {7,S} -5 Cs u0 {1,S} -6 *1 R!H u1 {3,S} -7 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 C u0 {1,S} {5,S} +5 C u0 r0 {3,[S,D]} {4,S} {8,[S,D,T,B,Q]} +6 C u0 {1,S} {7,[S,D,T,B,Q]} +7 C u0 r0 {6,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 99, - label = "R5H_SSSS_OCC_CC", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-3C-R", group = """ -1 *6 Cs u0 {2,S} {3,S} {5,S} {6,S} -2 *5 Cs u0 {1,S} {4,S} -3 *4 O2s u0 {1,S} {7,S} -4 *2 R!H u0 {2,S} {8,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 *1 R!H u1 {3,S} -8 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} {8,[S,D,T,B,Q]} +4 C ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 100, - label = "R5H_SSSS_OCs(Cs/Cs)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-7R!H-R", group = """ -1 *5 Cs u0 {2,S} {3,S} {5,S} -2 *6 Cs u0 {1,S} {4,S} -3 *2 R!H u0 {1,S} {6,S} -4 *4 O2s u0 {2,S} {7,S} -5 Cs u0 {1,S} -6 *3 H u0 {3,S} -7 *1 R!H u1 {4,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 C ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 101, - label = "R5H_SSSS_OCs(Cs/Cs/Cs)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C", group = """ -1 *5 Cs u0 {2,S} {3,S} {5,S} {6,S} -2 *6 Cs u0 {1,S} {4,S} -3 *2 R!H u0 {1,S} {7,S} -4 *4 O2s u0 {2,S} {8,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 *3 H u0 {3,S} -8 *1 R!H u1 {4,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 102, - label = "R5H_SSSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_6R!H->O", group = """ -1 *6 R!H u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,D} -3 *4 R!H u0 {1,S} {5,S} -4 *2 R!H u0 {2,D} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {3,S} {4,S} +6 O u0 r0 {1,S} """, kinetics = None, ) entry( index = 103, - label = "R5H_SSST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 [C,S] ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 104, - label = "R5H_SSSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 C ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 [C,S] ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 105, - label = "R5H_DSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-1C-R", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {3,S} {4,S} +6 [C,S] u0 r0 {1,S} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 106, - label = "R5H_DSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} {7,[S,D,T,B,Q]} +4 C ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 [C,S] ux {1,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 107, - label = "R5H_DSSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_Ext-7R!H-R", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} {7,S} +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {3,S} {4,S} +6 [C,S] u0 r0 {1,S} +7 R!H u0 r0 {3,S} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 108, - label = "R5H_DSST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_6CS->C", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} {7,[S,D,T,B,Q]} +4 C ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 C ux {1,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 109, - label = "R5H_DSSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_N-6CS->C", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} {7,[S,D,T,B,Q]} +4 C ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 S ux {1,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 110, - label = "R5H_TSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_N-4R!H->C", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 S ux {1,S} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 [C,S] ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 111, - label = "R5H_TSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_N-5R!H->C", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 R!H ux {1,S} {5,S} +5 S ux r0 {3,[S,D]} {4,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 112, - label = "R5H_TSSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,B} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} +4 C ux {1,B} {5,S} +5 C ux r0 {3,[S,D]} {4,S} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 113, - label = "R5H_TSST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,B} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C ux {1,B} {5,S} +5 C ux r0 {3,S} {4,S} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 114, - label = "R5H_TSSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,B} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {7,[S,D,T,B,Q]} +4 C ux {1,B} {5,S} +5 C ux r0 {3,S} {4,S} +6 C ux {1,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 115, - label = "R5H_BSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Ext-7R!H-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r1 {2,S} {4,B} {6,B} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {7,[S,D,T,B,Q]} +4 C u0 r1 {1,B} {5,S} +5 C u0 r0 {3,S} {4,S} +6 C u0 r1 {1,B} +7 C u0 r0 {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 116, - label = "R5H_BSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Sp-7R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r1 {2,S} {4,B} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {7,S} +4 C ux r1 {1,B} {5,S} +5 C ux r0 {3,S} {4,S} +6 C ux r1 {1,[S,D,T,B,Q]} +7 C ux {3,S} """, kinetics = None, ) entry( index = 117, - label = "R5H_BSSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_N-Sp-7R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r1 {2,S} {4,B} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {7,D} +4 C ux r1 {1,B} {5,S} +5 C ux r0 {3,S} {4,S} +6 C ux r1 {1,[S,D,T,B,Q]} +7 C ux {3,D} """, kinetics = None, ) entry( index = 118, - label = "R5H_BSST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,B} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,D} +4 C ux {1,B} {5,S} +5 C ux r0 {3,D} {4,S} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 119, - label = "R5H_BSSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r1 {2,S} {4,B} {6,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,D} {7,[S,D,T,B,Q]} +4 C ux r1 {1,B} {5,S} +5 C ux r0 {3,D} {4,S} +6 C ux r1 {1,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 120, - label = "R5H_RSMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-5R!H-R", group = """ -1 *6 R!H u0 {2,[D,T,B]} {3,S} -2 *5 R!H u0 {1,[D,T,B]} {4,S} -3 *4 R!H u0 {1,S} {5,[S,D,T,B]} -4 *2 R!H u0 {2,S} {6,S} -5 *1 R!H u1 {3,[S,D,T,B]} -6 *3 H u0 {4,S} +1 *2 C u0 r1 {2,S} {4,B} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,D} +4 C ux r1 {1,B} {5,S} +5 C ux r0 {3,D} {4,S} {7,[S,D,T,B,Q]} +6 C ux r1 {1,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 121, - label = "R5H_SSMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-5R!H-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,S} +4 C ux r0 {1,S} {5,S} +5 C ux r0 {3,S} {4,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 122, - label = "R5H_SS(D)MS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {7,D} -3 *6 R!H u0 {2,S} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cd u0 {2,D} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,S} +5 C ux {3,[S,D]} {4,S} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 123, - label = "R5H_DSMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C", group = """ -1 *6 R!H u0 {2,[D,T,B]} {3,S} -2 *5 R!H u0 {1,[D,T,B]} {4,S} -3 *4 Cd u0 {1,S} {5,D} -4 *2 R!H u0 {2,S} {6,S} -5 *1 R!H u1 {3,D} -6 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,S} +5 C ux {3,[S,D]} {4,S} +6 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 124, - label = "R5H_TSMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-4R!H-R", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,S} {6,[S,D,T,B,Q]} +4 C ux r0 {1,S} {5,S} {7,[S,D,T,B,Q]} +5 C ux r0 {3,S} {4,S} +6 C ux {3,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 125, - label = "R5H_BSMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,S} +5 C ux {3,[S,D]} {4,S} +6 C ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 126, - label = "R5H_SMSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R", group = """ -1 *6 R!H u0 {2,S} {3,[D,T,B]} -2 *5 R!H u0 {1,S} {4,[S,D,T,B]} -3 *4 R!H u0 {1,[D,T,B]} {5,S} -4 *2 R!H u0 {2,[S,D,T,B]} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,S} +4 C u0 {1,S} {5,S} +5 C u0 {3,S} {4,S} +6 C u0 {3,S} {7,[S,D,T,B,Q]} +7 C u0 {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 127, - label = "R5H_SMSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R_Ext-7R!H-R", group = """ -1 *6 R!H u0 {2,S} {3,[D,T,B]} -2 *5 R!H u0 {1,S} {4,S} -3 *4 R!H u0 {1,[D,T,B]} {5,S} -4 *2 R!H u0 {2,S} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} {6,S} +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {3,S} {4,S} +6 C u0 r0 {3,S} {7,[S,D,T,B,Q]} +7 C u0 r0 {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 128, - label = "R5H_SMSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_N-6R!H->C", group = """ -1 *6 R!H u0 {2,S} {3,[D,T,B]} -2 *5 Cd u0 {1,S} {4,D} -3 *4 R!H u0 {1,[D,T,B]} {5,S} -4 *2 R!H u0 {2,D} {6,S} -5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} {6,S} +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {3,S} {4,S} +6 O u0 r0 {3,S} """, kinetics = None, ) entry( index = 129, - label = "R5H_SMST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-4R!H-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,S} -4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,S} +4 C ux r0 {1,S} {5,S} {6,[S,D,T,B,Q]} +5 C ux r0 {3,S} {4,S} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 130, - label = "R5H_SMSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,S} -4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[B,D,T]} +5 C ux {3,[S,D,T,B,Q]} {4,[B,D,T]} """, kinetics = None, ) entry( index = 131, - label = "R5H_BBSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C ux {1,[S,T,Q,B]} {5,[B,D,T]} +5 C ux {3,S} {4,[B,D,T]} """, kinetics = None, ) entry( index = 132, - label = "R5H_BBSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_Ext-5R!H-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {5,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {3,S} {4,D} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 133, - label = "R5H_BBSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_1C-inRing", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C ux {1,[S,T,Q,B]} {5,[B,D,T]} +5 C ux {3,S} {4,[B,D,T]} """, kinetics = None, ) entry( index = 134, - label = "R5H_BBST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C ux {1,[S,T,Q,B]} {5,[B,D,T]} +5 C ux {3,S} {4,[B,D,T]} """, kinetics = None, ) entry( index = 135, - label = "R5H_BBSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C u0 {1,S} {5,D} +5 C u0 {3,S} {4,D} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 136, - label = "R5H_RSBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {7,S} +4 C u0 {1,S} {5,D} +5 C u0 {3,S} {4,D} +6 C ux {1,[S,D,T,B,Q]} +7 C u0 {3,S} """, kinetics = None, ) entry( index = 137, - label = "R5H_SSBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-6R!H-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} {7,S} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {3,S} {4,D} +6 C ux {1,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C u0 r0 {3,S} +8 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 138, - label = "R5H_DSBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_7R!H-inRing", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {3,S} {4,D} +6 C u0 r0 {1,S} {7,D} +7 C u0 r1 {6,D} """, kinetics = None, ) entry( index = 139, - label = "R5H_TSBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_N-7R!H-inRing", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {3,S} {4,D} +6 C u0 r0 {1,S} {7,D} +7 C u0 r0 {6,D} """, kinetics = None, ) entry( index = 140, - label = "R5H_BSBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[B,D,T]} +5 C ux {3,S} {4,[B,D,T]} +6 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 141, - label = "R5H_SBBS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *5 Cb u0 {3,B} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,S} +4 C ux {1,[S,T,Q,B]} {5,[B,D,T]} +5 C ux {3,S} {4,[B,D,T]} +6 C ux {3,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( index = 142, - label = "R5H_SBBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_7R!H-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} {16,B} -3 *6 Cbf u0 {2,B} {4,B} {13,B} -4 *5 Cbf u0 {3,B} {5,B} {10,B} -5 *2 R!H u0 {4,B} {6,S} {7,B} -6 *3 H u0 {5,S} -7 [Cb,Cbf] u0 {5,B} {8,B} -8 [Cb,Cbf] u0 {7,B} {9,B} -9 [Cb,Cbf] u0 {8,B} {10,B} -10 Cbf u0 {4,B} {9,B} {11,B} -11 [Cb,Cbf] u0 {10,B} {12,B} -12 [Cb,Cbf] u0 {11,B} {13,B} -13 Cbf u0 {3,B} {12,B} {14,B} -14 [Cb,Cbf] u0 {13,B} {15,B} -15 [Cb,Cbf] u0 {14,B} {16,B} -16 [Cb,Cbf] u0 {2,B} {15,B} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,S} +4 C ux {1,[S,T,Q,B]} {5,[B,D,T]} +5 C ux {3,S} {4,[B,D,T]} +6 C ux {3,S} {7,D} +7 C u0 r1 {6,D} """, kinetics = None, ) entry( index = 143, - label = "R5H_BBBS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_N-7R!H-inRing", group = """ -1 *1 R!H u1 {2,B} {16,B} -2 *4 Cbf u0 {1,B} {3,B} {13,B} -3 *6 Cbf u0 {2,B} {4,B} {10,B} -4 *5 Cb u0 {3,B} {5,S} {7,B} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 [Cb,Cbf] u0 {4,B} {8,B} -8 [Cb,Cbf] u0 {7,B} {9,B} -9 [Cb,Cbf] u0 {8,B} {10,B} -10 Cbf u0 {3,B} {9,B} {11,B} -11 [Cb,Cbf] u0 {10,B} {12,B} -12 [Cb,Cbf] u0 {11,B} {13,B} -13 Cbf u0 {2,B} {12,B} {14,B} -14 [Cb,Cbf] u0 {13,B} {15,B} -15 [Cb,Cbf] u0 {14,B} {16,B} -16 [Cb,Cbf] u0 {1,B} {15,B} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,S} +4 C ux {1,[S,T,Q,B]} {5,[B,D,T]} +5 C ux {3,S} {4,[B,D,T]} +6 C ux {3,S} {7,D} +7 C u0 r0 {6,D} """, kinetics = None, ) entry( index = 144, - label = "R5H_BBBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_N-Sp-5R!H-3C", group = """ -1 *1 R!H u1 {2,B} {19,B} -2 *4 Cbf u0 {1,B} {3,B} {16,B} -3 *6 Cbf u0 {2,B} {4,B} {13,B} -4 *5 Cbf u0 {3,B} {5,B} {10,B} -5 *2 R!H u0 {4,B} {6,S} {7,B} -6 *3 H u0 {5,S} -7 [Cb,Cbf] u0 {5,B} {8,B} -8 [Cb,Cbf] u0 {7,B} {9,B} -9 [Cb,Cbf] u0 {8,B} {10,B} -10 Cbf u0 {4,B} {9,B} {11,B} -11 [Cb,Cbf] u0 {10,B} {12,B} -12 [Cb,Cbf] u0 {11,B} {13,B} -13 Cbf u0 {3,B} {12,B} {14,B} -14 [Cb,Cbf] u0 {13,B} {15,B} -15 [Cb,Cbf] u0 {14,B} {16,B} -16 Cbf u0 {2,B} {15,B} {17,B} -17 [Cb,Cbf] u0 {16,B} {18,B} -18 [Cb,Cbf] u0 {17,B} {19,B} -19 [Cb,Cbf] u0 {1,B} {18,B} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[B,D]} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {3,[B,D]} {4,D} """, kinetics = None, ) entry( index = 145, - label = "R5H_SMMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 146, - label = "R6Hall", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H", group = """ -1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *6 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *5 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} -4 *4 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} -5 *2 R!H u0 {3,[S,D,T,B]} {7,S} -6 *1 R!H u1 {4,[S,D,T,B]} -7 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} """, kinetics = None, ) entry( index = 147, - label = "R6HJ_1", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 148, - label = "R6HJ_2", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_1C-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} +4 C u0 {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C u0 {4,D} +6 C u0 {1,S} """, kinetics = None, ) entry( index = 149, - label = "R6HJ_3", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 150, - label = "R6HJ_4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u1 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,S} +4 C u0 {1,S} {3,S} {5,D} +5 C u0 {4,D} +6 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 151, - label = "R6H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R", group = """ -1 *7 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *6 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *5 R!H u0 {1,[S,D,T,B]} {5,[S,D,T,B]} -4 *4 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} -5 *2 R!H u0 {3,[S,D,T,B]} {7,S} -6 *1 R!H u1 {4,[S,D,T,B]} -7 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,S} {8,[S,D,T,B,Q]} +4 C u0 {1,S} {3,S} {5,D} +5 C u0 {4,D} +6 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 152, - label = "R6H_RSSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-3C-R", group = """ -1 *7 R!H u0 {2,S} {3,S} -2 *6 R!H u0 {1,S} {4,S} -3 *5 R!H u0 {1,S} {5,[S,D,T,B]} -4 *4 R!H u0 {2,S} {6,[S,D,T,B]} -5 *2 R!H u0 {3,[S,D,T,B]} {7,S} -6 *1 R!H u1 {4,[S,D,T,B]} -7 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {3,S} {5,D} +5 C u0 r0 {4,D} +6 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} +9 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 153, - label = "R6H_SSSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-6R!H-R", group = """ -1 *7 R!H u0 {2,S} {3,S} -2 *6 R!H u0 {1,S} {4,S} -3 *5 R!H u0 {1,S} {5,[S,D,T,B]} -4 *4 R!H u0 {2,S} {6,S} -5 *2 R!H u0 {3,[S,D,T,B]} {7,S} -6 *1 R!H u1 {4,S} -7 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 154, - label = "R6H_SSSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R", group = """ -1 *7 R!H u0 {2,S} {3,S} -2 *6 R!H u0 {1,S} {4,S} -3 *5 R!H u0 {1,S} {5,S} -4 *4 R!H u0 {2,S} {6,S} -5 *2 R!H u0 {3,S} {7,S} -6 *1 R!H u1 {4,S} -7 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,S} {7,[S,D,T,B,Q]} +4 C u0 {1,S} {3,S} {5,D} +5 C u0 {4,D} +6 C u0 {1,S} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 155, - label = "R6H_SSSS(Cd)S", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R_Ext-3C-R", group = """ -1 *5 R!H u0 {2,S} {4,S} {6,D} -2 *7 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {5,S} -4 *2 R!H u0 {1,S} {7,S} -5 *4 R!H u0 {3,S} {8,S} -6 Cd u0 {1,D} -7 *3 H u0 {4,S} -8 *1 R!H u1 {5,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {3,S} {5,D} +5 C u0 r0 {4,D} +6 C u0 r0 {1,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 156, - label = "R6H_S(Cd)SSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_3C-inRing", group = """ -1 *4 R!H u0 {2,S} {6,S} {7,D} -2 *6 R!H u0 {1,S} {3,S} -3 *7 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {8,S} -6 *1 R!H u1 {1,S} -7 Cd u0 {1,D} -8 *3 H u0 {5,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} """, kinetics = None, ) entry( index = 157, - label = "R6H_SSSSS_OO", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing", group = """ -1 *7 Cs u0 {2,S} {3,S} -2 *6 Cs u0 {1,S} {4,S} -3 *5 Cs u0 {1,S} {5,S} -4 *4 O2s u0 {2,S} {6,S} -5 *2 R!H u0 {3,S} {7,S} -6 *1 R!H u1 {4,S} -7 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} """, kinetics = None, ) entry( index = 158, - label = "R6H_SSSSS_OO(Cs/Cs)Cs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R", group = """ -1 *6 Cs u0 {2,S} {4,S} {6,S} -2 *7 Cs u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {5,S} -4 *4 O2s u0 {1,S} {7,S} -5 *2 R!H u0 {3,S} {8,S} -6 Cs u0 {1,S} -7 *1 R!H u1 {4,S} -8 *3 H u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 159, - label = "R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-6R!H-R", group = """ -1 *6 Cs u0 {3,S} {5,S} {6,S} -2 *2 R!H u0 {4,S} {7,S} {8,S} -3 *7 Cs u0 {1,S} {4,S} -4 *5 Cs u0 {2,S} {3,S} -5 *4 O2s u0 {1,S} {9,S} -6 Cs u0 {1,S} -7 *3 H u0 {2,S} -8 Cs u0 {2,S} -9 *1 R!H u1 {5,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} {6,S} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} +6 C u0 r0 {3,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 160, - label = "R6H_SSSSS_OOCCC(Cs/Cs)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-3C-R", group = """ -1 *2 R!H u0 {2,S} {6,S} {7,S} -2 *5 Cs u0 {1,S} {3,S} -3 *7 Cs u0 {2,S} {4,S} -4 *6 Cs u0 {3,S} {5,S} -5 *4 O2s u0 {4,S} {8,S} -6 *3 H u0 {1,S} -7 Cs u0 {1,S} -8 *1 R!H u1 {5,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {3,S} {5,D} +5 C u0 r0 {4,D} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 161, - label = "R6H_SSSSS_bicyclopentane", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H", group = """ -1 *7 R!H u0 {2,S} {4,S} {5,S} -2 *6 R!H u0 {1,S} {6,S} {7,S} -3 *2 R!H u0 {4,S} {8,S} {11,S} -4 *5 R!H u0 {1,S} {3,S} -5 C u0 {1,S} {8,D} -6 *4 R!H u0 {2,S} {9,S} -7 C u0 {2,S} {10,S} -8 C u0 {3,S} {5,D} -9 *1 R!H u1 {6,S} {10,S} -10 C u0 {7,S} {9,S} -11 *3 H u0 {3,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} """, kinetics = None, ) entry( index = 162, - label = "R6H_SSSSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,D} -6 *2 R!H u0 {5,D} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} """, kinetics = None, ) entry( index = 163, - label = "R6H_SSSST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,T} -6 *2 R!H u0 {5,T} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 164, - label = "R6H_SSSSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,B} -6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,[S,D,T,B,Q]} +4 C u0 {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C u0 {4,[S,T,B]} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 165, - label = "R6H_DSSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H", group = """ -1 *1 R!H u1 {2,D} -2 *4 R!H u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,S} +4 C u0 {1,S} {3,S} {5,S} +5 C u0 {4,S} {7,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 166, - label = "R6H_DSSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H_Ext-3C-R", group = """ -1 *1 R!H u1 {2,D} -2 *4 R!H u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} {6,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {4,S} {8,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {3,S} {5,S} +5 C u0 r1 {4,S} {7,[S,D,T,B,Q]} +6 C ux r1 {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux r1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 167, - label = "R6H_DSSSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R", group = """ -1 *1 R!H u1 {2,D} -2 *4 R!H u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,D} -6 *2 R!H u0 {5,D} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C u0 {4,[S,T,B]} +6 C u0 {1,S} +7 C u0 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 168, - label = "R6H_DSSST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_1C-inRing", group = """ -1 *1 R!H u1 {2,D} -2 *4 R!H u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,T} -6 *2 R!H u0 {5,T} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {4,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} +6 C u0 {1,S} +7 C u0 r1 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 169, - label = "R6H_DSSSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_N-1C-inRing", group = """ -1 *1 R!H u1 {2,D} -2 *4 R!H u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,B} -6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r0 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {4,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} +6 C u0 {1,S} +7 C u0 r1 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 170, - label = "R6H_TSSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing", group = """ -1 *1 R!H u1 {2,T} -2 *4 R!H u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} +4 C ux {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} +6 C u0 {1,S} """, kinetics = None, ) entry( index = 171, - label = "R6H_TSSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-6R!H-R", group = """ -1 *1 R!H u1 {2,T} -2 *4 R!H u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} +4 C ux r1 {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +6 C u0 r1 {1,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +8 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 172, - label = "R6H_TSSSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-7R!H-R", group = """ -1 *1 R!H u1 {2,T} -2 *4 R!H u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,D} -6 *2 R!H u0 {5,D} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} +4 C u0 r1 {1,S} {3,S} {5,S} +5 C u0 r1 {4,S} +6 C u0 r1 {1,S} {7,D} +7 C u0 r1 {6,D} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 173, - label = "R6H_TSSST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-5R!H-R", group = """ -1 *1 R!H u1 {2,T} -2 *4 R!H u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,T} -6 *2 R!H u0 {5,T} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} +4 C u0 r1 {1,S} {3,S} {5,S} +5 C u0 r1 {4,S} {8,[S,D,T,B,Q]} +6 C u0 r1 {1,S} {7,D} +7 C u0 r1 {6,D} +8 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 174, - label = "R6H_TSSSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H", group = """ -1 *1 R!H u1 {2,T} -2 *4 R!H u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,B} -6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} {6,D} +6 C ux {5,D} """, kinetics = None, ) entry( index = 175, - label = "R6H_BSSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_1C-inRing", group = """ -1 *1 R!H u1 {2,B} -2 *4 R!H u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,S} +4 C ux r1 {1,S} {3,S} {5,S} +5 C ux r1 {4,S} {6,D} +6 C ux {5,D} """, kinetics = None, ) entry( index = 176, - label = "R6H_BSSSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing", group = """ -1 *1 R!H u1 {2,B} -2 *4 R!H u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} {6,D} +6 C ux {5,D} """, kinetics = None, ) entry( index = 177, - label = "R6H_BSSSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-3C-R_Int-7R!H-6R!H", group = """ -1 *1 R!H u1 {2,B} -2 *4 R!H u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,D} -6 *2 R!H u0 {5,D} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,S} {7,S} +4 C ux r1 {1,S} {3,S} {5,S} +5 C ux r1 {4,S} {6,D} +6 C ux {5,D} {7,[S,D,T,B,Q]} +7 C u0 r1 {3,S} {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 178, - label = "R6H_BSSST", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-5R!H-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 R!H u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,T} -6 *2 R!H u0 {5,T} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,[S,D,T,B,Q]} +4 C ux r1 {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,D} {7,[S,D,T,B,Q]} +6 C ux {5,D} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 179, - label = "R6H_BSSSB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H", group = """ -1 *1 R!H u1 {2,B} -2 *4 R!H u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,B} -6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} {6,[S,T,Q,B]} +6 C ux {5,[S,T,Q,B]} """, kinetics = None, ) entry( index = 180, - label = "R6H_RSSMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[D,T,B]} -5 *5 R!H u0 {4,[D,T,B]} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,[S,D,T,B,Q]} +4 C ux {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} {6,[S,T,Q,B]} +6 C ux {5,[S,T,Q,B]} """, kinetics = None, ) entry( index = 181, - label = "R6H_RS(Cd)SMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} {8,D} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[D,T,B]} -5 *5 R!H u0 {4,[D,T,B]} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cd u0 {2,D} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,S} +4 C ux {1,S} {3,S} {5,S} +5 C ux {4,S} {6,[S,T,Q,B]} +6 C ux {5,[S,T,Q,B]} """, kinetics = None, ) entry( index = 182, - label = "R6H_RSMSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_1C-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[D,T,B]} -4 *7 R!H u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,S} +4 C ux r1 {1,S} {3,S} {5,S} +5 C ux r1 {4,S} {6,[S,T,Q,B]} +6 C ux r1 {5,[S,T,Q,B]} """, kinetics = None, ) entry( index = 183, - label = "R6H_SMSSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_N-1C-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {4,S} +4 C ux r1 {1,S} {3,S} {5,S} +5 C ux r1 {4,S} {6,[S,T,Q,B]} +6 C ux r1 {5,[S,T,Q,B]} """, kinetics = None, ) entry( index = 184, - label = "R6H_SMSMS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_N-Sp-4R!H-3C", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,[D,T,B]} -5 *5 R!H u0 {4,[D,T,B]} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {4,[B,D]} +4 C u0 r1 {1,S} {3,[B,D]} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} {6,[S,T,Q,B]} +6 C u0 r1 {5,[S,T,Q,B]} """, kinetics = None, ) entry( index = 185, - label = "R6H_BBSRS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3C-inRing", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} +4 C ux {1,S} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,T,Q,B]} +6 C ux r1 {5,[S,T,Q,B]} """, kinetics = None, ) entry( index = 186, - label = "R6H_BBSSM", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,[D,T,B]} -6 *2 R!H u0 {5,[D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {1,B} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} """, kinetics = None, ) entry( index = 187, - label = "R6H_BBSBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 Cb u0 {3,S} {5,B} -5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,B} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux {4,[S,T,B]} +6 C u0 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 188, - label = "R6H_SBBSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_Sp-6R!H-3C", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cb u0 {3,B} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} {6,S} +4 C ux r1 {1,B} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +6 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 189, - label = "R6H_RSBBS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_N-Sp-6R!H-3C", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} {6,[B,D,T,Q]} +4 C ux r1 {1,B} {3,[S,D,T,B,Q]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +6 C u0 r0 {3,[B,D,T,Q]} """, kinetics = None, ) entry( index = 190, - label = "R6H_BBBSR", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cb u0 {3,B} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} """, kinetics = None, ) entry( index = 191, - label = "R6H_SBBBS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 192, - label = "R6H_RSBBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 193, - label = "R6H_SBBBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 194, - label = "R6H_BBBBS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 C u0 {1,S} {5,D} {8,S} +5 C u0 {4,D} {6,S} +6 C ux {5,S} +7 C u0 {3,S} {8,D} +8 C ux {4,S} {7,D} """, kinetics = None, ) entry( index = 195, - label = "R6H_BBBBB", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H_Ext-1C-R", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} {9,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {7,S} +4 C u0 r1 {1,S} {5,D} {8,S} +5 C u0 {4,D} {6,S} +6 C ux {5,S} +7 C u0 r1 {3,S} {8,D} +8 C ux r1 {4,S} {7,D} +9 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 196, - label = "R7Hall", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H", group = """ -1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *8 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *6 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} -4 *5 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} -5 *4 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} -6 *2 R!H u0 {4,[S,D,T,B]} {8,S} -7 *1 R!H u1 {5,[S,D,T,B]} -8 *3 H u0 {6,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,D} +8 C ux {7,D} """, kinetics = None, ) entry( index = 197, - label = "R7HJ_1", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,D} +8 C ux {7,D} """, kinetics = None, ) entry( index = 198, - label = "R7HJ_2", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +1 *2 C u0 {2,S} {4,S} {9,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {7,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} +7 C u0 {3,S} {8,D} +8 C u0 {7,D} +9 C u0 {1,S} """, kinetics = None, ) entry( index = 199, - label = "R7HJ_3", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R_Ext-8R!H-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +1 *2 C u0 r1 {2,S} {4,S} {9,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {7,S} +4 C u0 r1 {1,S} {5,D} +5 C u0 r1 {4,D} {6,S} +6 C u0 r1 {5,S} +7 C u0 r1 {3,S} {8,D} +8 C u0 r1 {7,D} {10,[S,D,T,B,Q]} +9 C u0 r1 {1,S} +10 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 200, - label = "R7HJ_4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-7R!H-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u1 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux r1 {3,[S,D,T,B,Q]} {8,D} {9,[S,D,T,B,Q]} +8 C ux r1 {7,D} +9 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 201, - label = "R7HJ_5", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H u1 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {7,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} {9,[S,D,T,B,Q]} +7 C u0 {3,S} {8,D} +8 C u0 {7,D} {10,[S,D,T,B,Q]} +9 C u0 {6,[S,D,T,B,Q]} {11,S} +10 C ux {8,[S,D,T,B,Q]} +11 C u0 {9,S} """, kinetics = None, ) entry( index = 202, - label = "R7H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_1C-inRing", group = """ -1 *7 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *8 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *6 R!H u0 {1,[S,D,T,B]} {5,[S,D,T,B]} -4 *5 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} -5 *4 R!H u0 {3,[S,D,T,B]} {7,[S,D,T,B]} -6 *2 R!H u0 {4,[S,D,T,B]} {8,S} -7 *1 R!H u1 {5,[S,D,T,B]} -8 *3 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {7,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} {9,[S,D,T,B,Q]} +7 C u0 r1 {3,S} {8,D} +8 C u0 r1 {7,D} {10,[S,D,T,B,Q]} +9 C u0 r1 {6,[S,D,T,B,Q]} {11,S} +10 C ux r1 {8,[S,D,T,B,Q]} +11 C u0 r1 {9,S} """, kinetics = None, ) entry( index = 203, - label = "R7H_OOCs4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_N-1C-inRing", group = """ -1 *7 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} -2 *8 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} -3 *6 R!H u0 {1,[S,D,T,B]} {5,S} -4 *5 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} -5 *4 O2s u0 {3,S} {7,S} -6 *2 R!H u0 {4,[S,D,T,B]} {8,S} -7 *1 R!H u1 {5,S} -8 *3 H u0 {6,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {7,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} {9,[S,D,T,B,Q]} +7 C u0 r1 {3,S} {8,D} +8 C u0 r1 {7,D} {10,[S,D,T,B,Q]} +9 C u0 r1 {6,[S,D,T,B,Q]} {11,S} +10 C ux r1 {8,[S,D,T,B,Q]} +11 C u0 r1 {9,S} """, kinetics = None, ) entry( index = 204, - label = "R7H_OOCCCC(Cs/Cs)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-8R!H-R", group = """ -1 *2 R!H u0 {2,[S,D,T,B]} {7,S} {8,S} -2 *5 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *8 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *6 R!H u0 {4,[S,D,T,B]} {6,S} -6 *4 O2s u0 {5,S} {9,S} -7 *3 H u0 {1,S} -8 Cs u0 {1,S} -9 *1 R!H u1 {6,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {7,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} +7 C u0 r1 {3,S} {8,D} +8 C u0 r1 {7,D} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} +10 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 205, - label = "R7H_SDSDSS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_1C-inRing", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,D} -5 *8 R!H u0 {4,D} {6,S} -6 *5 R!H u0 {5,S} {7,S} -7 *2 R!H u0 {6,S} {8,S} -8 *3 H u0 {7,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux r1 {3,[S,D,T,B,Q]} {8,D} +8 C ux r1 {7,D} """, kinetics = None, ) entry( index = 206, - label = "R8Hall", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_N-1C-inRing", group = """ -1 *7 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *9 R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]} -4 *6 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} -5 *5 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} -6 *4 R!H ux {4,[S,D,T,B]} {8,[S,D,T,B]} -7 *2 R!H u0 {5,[S,D,T,B]} {9,S} -8 *1 R!H u1 {6,[S,D,T,B]} -9 *3 H u0 {7,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux r1 {3,[S,D,T,B,Q]} {8,D} +8 C ux r1 {7,D} """, kinetics = None, ) entry( index = 207, - label = "R8H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *2 R!H u0 {7,[S,D,T,B]} {9,S} -9 *3 H u0 {8,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,D} +8 C ux {7,D} """, kinetics = None, ) entry( index = 208, - label = "R8H_SDSDSD", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-5R!H-R", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,D} -5 *8 R!H u0 {4,D} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 R!H u0 {7,S} {9,S} -9 *3 H u0 {8,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 C ux r0 {3,[S,D,T,B,Q]} {8,D} +8 C ux r0 {7,D} +9 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 209, - label = "O_rad_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-4R!H-R", group = """ -1 *1 O u1 +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} {9,[S,D,T,B,Q]} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,D} +8 C ux {7,D} +9 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 210, - label = "S_rad_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R", group = """ -1 *1 S u1 +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,D} +8 C ux {7,D} +9 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 211, - label = "Cd_rad_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_Ext-9R!H-R", group = """ -1 *1 Cd u1 +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} {9,[S,D,T,B,Q]} +7 C u0 r0 {3,S} {8,D} +8 C u0 r0 {7,D} +9 C u0 {6,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} +10 R!H ux {9,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 212, - label = "Cd_rad_out_double", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_1C-inRing", group = """ -1 *1 Cd u1 {2,D} -2 [Cd,Cdd] u0 {1,D} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,D} +8 C ux {7,D} +9 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 213, - label = "Cd_rad_out_Cd", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_N-1C-inRing", group = """ -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,D} +8 C ux {7,D} +9 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 214, - label = "Cd_rad_out_Cd_Cb", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Int-6R!H-3C", group = """ -1 Cd u0 {2,D} {3,S} -2 *1 Cd u1 {1,D} -3 Cb u0 {1,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,S} {7,S} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} {6,S} +6 C u0 r0 {3,S} {5,S} +7 C u0 r0 {3,S} {8,D} +8 C u0 r0 {7,D} """, kinetics = None, ) entry( index = 215, - label = "Cd_rad_out_Cd_sec_ring", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H", group = """ -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} {3,S} {7,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {7,S} -7 Cd u0 {2,S} {6,S} {8,D} -8 Cd u0 {7,D} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {8,[S,B]} +8 C ux {7,[S,B]} """, kinetics = None, ) entry( index = 216, - label = "Cd_rad_out_single", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C", group = """ -1 *1 Cd u1 {2,S} -2 R u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,S} +6 C ux {5,S} +7 C ux {3,S} {8,[S,B]} +8 C ux {7,[S,B]} """, kinetics = None, ) entry( index = 217, - label = "Cd_rad_out_singleH", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R", group = """ -1 *1 Cd u1 {2,S} -2 H u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,S} +6 C ux {5,S} {9,[S,D,T,B,Q]} +7 C ux {3,S} {8,[S,B]} +8 C ux {7,[S,B]} +9 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 218, - label = "Cd_rad_out_singleNd", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H", group = """ -1 *1 Cd u1 {2,S} -2 [Cs,O,S] u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,S} +6 C ux {5,S} {9,D} +7 C ux {3,S} {8,S} +8 C ux {7,S} +9 C ux {6,D} """, kinetics = None, ) entry( index = 219, - label = "Cd_rad_out_Cs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H_Ext-1C-R", group = """ -1 *1 Cd u1 {2,S} -2 Cs u0 {1,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} {10,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {7,S} +4 C ux r1 {1,[S,T,Q,B]} {5,D} +5 C ux r1 {4,D} {6,S} +6 C ux r1 {5,S} {9,D} +7 C ux r1 {3,S} {8,S} +8 C ux r1 {7,S} +9 C ux r1 {6,D} +10 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 220, - label = "Cd_rad_out_singleDe", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,S} +6 C ux {5,S} {9,[S,T,Q,B]} +7 C ux {3,S} {8,[S,B]} +8 C ux {7,[S,B]} +9 C ux {6,[S,T,Q,B]} """, kinetics = None, ) entry( index = 221, - label = "Cd_rad_out_singleDe_Cb", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H_Int-6R!H-3C", group = """ -1 *1 Cd u1 {2,S} -2 Cb u0 {1,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {6,[S,D,T,B,Q]} {7,S} +4 C ux r1 {1,[S,T,Q,B]} {5,D} +5 C ux r1 {4,D} {6,S} +6 C ux r1 {3,[S,D,T,B,Q]} {5,S} {9,[S,T,Q,B]} +7 C ux r1 {3,S} {8,[S,B]} +8 C ux r1 {7,[S,B]} +9 C ux r1 {6,[S,T,Q,B]} """, kinetics = None, ) entry( index = 222, - label = "Cd_rad_out_singleDe_Ct", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C", group = """ -1 *1 Cd u1 {2,S} -2 Ct u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,D} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {3,D} {8,S} +8 C ux {7,S} """, kinetics = None, ) entry( index = 223, - label = "Cd_rad_out_singleDe_Cd", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C_Ext-1C-R", group = """ -1 *1 Cd u1 {2,S} -2 Cd u0 {1,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} {9,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {7,D} +4 C ux r1 {1,[S,T,Q,B]} {5,D} +5 C ux r1 {4,D} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +7 C ux r1 {3,D} {8,S} +8 C ux r1 {7,S} +9 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 224, - label = "Ct_rad_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R", group = """ -1 *1 Ct u1 +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} +8 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 225, - label = "Cb_rad_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C", group = """ -1 *1 Cb u1 +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,S} +6 C ux {5,S} +7 C ux {3,[S,D,T,B,Q]} +8 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 226, - label = "CO_rad_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_Sp-7R!H-3C", group = """ -1 *1 C u1 {2,D} -2 O u0 {1,D} +1 *2 C u0 r1 {2,S} {3,S} {4,[S,T,Q,B]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {7,S} +4 C ux r1 {1,[S,T,Q,B]} {5,D} +5 C ux r1 {4,D} {6,S} +6 C ux r1 {5,S} +7 C ux {3,S} +8 C ux r1 {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 227, - label = "CS_rad_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_N-Sp-7R!H-3C", group = """ -1 *1 CS u1 +1 *2 C u0 r1 {2,S} {3,S} {4,S} {8,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {7,D} +4 C u0 r1 {1,S} {5,D} +5 C u0 r1 {4,D} {6,S} +6 C u0 r1 {5,S} +7 C u0 r0 {3,D} +8 C u0 r1 {1,S} """, kinetics = None, ) entry( index = 228, - label = "C_rad_out_single", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Sp-7R!H-3C", group = """ -1 *1 C u1 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 C ux r1 {1,[S,T,Q,B]} {5,D} +5 C ux r1 {4,D} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +7 C ux {3,S} +8 C ux r1 {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 229, - label = "C_rad_out_2H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_N-Sp-7R!H-3C", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,D} +4 C ux r1 {1,[S,T,Q,B]} {5,D} +5 C ux r1 {4,D} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +7 C ux {3,D} +8 C ux r1 {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 230, - label = "C_rad_out_1H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_6R!H-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 R!H u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,S} +6 C ux r1 {5,S} +7 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 231, - label = "C_rad_out_H/NonDeC", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,[S,D,T,B,Q]} +6 C u0 r0 {5,[S,D,T,B,Q]} +7 C u0 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 232, - label = "C_rad_out_H/Cyclopentadiene", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing", group = """ -1 Cs u0 {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 *1 C u1 {1,S} {7,S} -7 H u0 {6,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {7,D} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 r0 {5,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 233, - label = "C_rad_out_H/NonDeO", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing_Ext-6R!H-R", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 O u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {7,D} +4 C u0 r1 {1,S} {5,D} +5 C u0 r1 {4,D} {6,S} +6 C u0 r0 {5,S} {8,T} +7 C u0 r1 {3,D} +8 C u0 r0 {6,T} """, kinetics = None, ) entry( index = 234, - label = "C_rad_out_H/NonDeS", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_N-1C-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 S u0 {1,S} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,[S,D,T,B,Q]} +6 C u0 r0 {5,[S,D,T,B,Q]} +7 C u0 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 235, - label = "C_rad_out_H/OneDe", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-5R!H-R", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 236, - label = "C_rad_out_H/(Cd-Cd-Cd-Cd-Cd)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R", group = """ -1 Cd u0 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 Cd u0 {1,S} {5,D} -4 *1 C u1 {2,S} {6,S} -5 Cd u0 {3,D} {7,S} -6 H u0 {4,S} -7 Cd u0 {5,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 237, - label = "C_rad_out_H/(Cd-Cd-Cd)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_Ext-6R!H-R", group = """ -1 Cd u0 {2,S} {3,D} -2 *1 C u1 {1,S} {4,S} -3 Cd u0 {1,D} {5,S} -4 H u0 {2,S} -5 Cd u0 {3,S} +1 *2 C u0 {2,S} {4,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C u0 {1,S} +8 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 238, - label = "C_rad_out_H/Cd", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} {7,S} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} +7 C u0 {1,S} """, kinetics = None, ) entry( index = 239, - label = "C_rad_out_H/Cb", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_3C-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cb u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 +4 C u0 r1 {1,S} {5,D} +5 C u0 r1 {4,D} {6,S} +6 C u0 r1 {5,S} +7 C u0 {1,S} """, kinetics = None, ) entry( index = 240, - label = "C_rad_out_H/Ct", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_N-3C-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Ct u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 C u0 r1 {1,S} {5,D} +5 C u0 r1 {4,D} {6,S} +6 C u0 r1 {5,S} +7 C u0 {1,S} """, kinetics = None, ) entry( index = 241, - label = "C_rad_out_noH", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_N-1C-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 242, - label = "C_rad_out_NonDe", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 243, - label = "C_rad_out_Cs2", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 244, - label = "C_rad_out_Cs2_cy3", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {3,S} {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 245, - label = "C_rad_out_Cs2_cy4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_Sp-7R!H-6R!H", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {4,S} -4 [Cs,Cd] u0 {2,S} {3,S} +1 *2 C u0 r1 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {6,S} +4 C ux r1 {1,[S,T,Q,B]} {5,D} +5 C ux r1 {4,D} {6,S} +6 C ux r1 {3,S} {5,S} {7,S} +7 C u0 r0 {6,S} """, kinetics = None, ) entry( index = 246, - label = "C_rad_out_Cs2_cy5", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} -4 [Cs,Cd,Cb,Ct] u0 {2,S} {5,[S,D,T,B]} -5 [Cs,Cd,Cb,Ct] u0 {3,S} {4,[S,D,T,B]} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,[S,D,T,B,Q]} +6 C u0 {3,S} {5,[S,D,T,B,Q]} {7,[B,D,T,Q]} +7 C ux {6,[B,D,T,Q]} """, kinetics = None, ) entry( index = 247, - label = "C_rad_out_NDMustO", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-7R!H-R", group = """ -1 *1 C u1 {2,S} {3,S} -2 O u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {6,S} +4 C u0 r1 {1,S} {5,D} +5 C u0 r1 {4,D} {6,[S,D,T,B,Q]} +6 C u0 r1 {3,S} {5,[S,D,T,B,Q]} {7,[B,D,T,Q]} +7 C ux {6,[B,D,T,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 248, - label = "C_rad_out_OneDe", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,D} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {3,D} {5,S} """, kinetics = None, ) entry( index = 249, - label = "C_rad_out_OneDe/Cs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-6R!H-R", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {6,D} +4 C u0 r1 {1,S} {5,D} +5 C u0 r1 {4,D} {6,S} +6 C u0 r1 {3,D} {5,S} {7,S} +7 C u0 r0 {6,S} """, kinetics = None, ) entry( index = 250, - label = "C_rad_out_OneDe/O", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,D} +4 C u0 {1,S} {5,D} {7,S} +5 C u0 {4,D} {6,S} +6 C u0 {3,D} {5,S} +7 C u0 {4,S} """, kinetics = None, ) entry( index = 251, - label = "C_rad_out_OneDe/S", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R_Ext-7R!H-R", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 S u0 {1,S} +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {6,D} +4 C u0 r1 {1,S} {5,D} {7,S} +5 C u0 r1 {4,D} {6,S} +6 C u0 r1 {3,D} {5,S} +7 C u0 r0 {4,S} {8,T} +8 C u0 r0 {7,T} """, kinetics = None, ) entry( index = 252, - label = "C_rad_out_TwoDe", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 253, - label = "C_rad_out_Cd/Cd", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Ext-6R!H-R", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,[S,D,T,B,Q]} +4 C ux r0 {1,[S,T,Q,B]} {5,D} +5 C ux r0 {4,D} {6,S} +6 C ux r0 {3,[S,D,T,B,Q]} {5,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 254, - label = "C_rad_out_Cd/Cd_cyc5", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Sp-6R!H-3C", group = """ -1 *1 C u1 {2,S} {3,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} +1 *2 C u0 r0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} {6,[S,D,T,B,Q]} +6 C ux {3,S} {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 255, - label = "C_rad_out_Cd/Cd_cyc5_cyc6", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_N-Sp-6R!H-3C", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,D} {5,S} {9,S} -5 Cd u0 {3,D} {4,S} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {7,S} {9,D} -9 Cd u0 {4,S} {8,D} +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,D} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} {6,S} +6 C u0 r0 {3,D} {5,S} """, kinetics = None, ) entry( index = 256, - label = "C_rad_out_Cd/Cb", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cb u0 {1,S} +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} """, kinetics = None, ) entry( index = 257, - label = "CO_H_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C", group = """ -1 *2 CO u0 {2,S} -2 *3 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} """, kinetics = None, ) entry( index = 258, - label = "O_H_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R", group = """ -1 *2 O u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} 2 *3 H u0 {1,S} +3 *1 C u1 {1,S} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} +6 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 259, - label = "Ct_H_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R", group = """ -1 *2 Ct u0 {2,S} -2 *3 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} +6 C ux {1,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 260, - label = "Cb_H_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C", group = """ -1 *2 Cb u0 {2,S} -2 *3 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {7,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} +6 C u0 {1,S} +7 C ux {3,S} """, kinetics = None, ) entry( index = 261, - label = "S_H_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C_Ext-3C-R", group = """ -1 *2 S u0 {2,S} -2 *3 H u0 {1,S} +1 *2 C u0 r0 {2,S} {3,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {7,S} {8,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {5,D} +5 C u0 {4,D} +6 C u0 r0 {1,S} +7 C ux {3,S} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 262, - label = "Cd_H_out_double", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_N-Sp-7R!H-3C", group = """ -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} -3 [Cd,Cdd,O] u0 {1,D} +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {7,[B,D,T,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux r0 {4,D} +6 C ux {1,[S,D,T,B,Q]} +7 C u0 r0 {3,[B,D,T,Q]} """, kinetics = None, ) entry( index = 263, - label = "Cd_H_out_doubleC", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R", group = """ -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} -3 [Cd,Cdd] u0 {1,D} +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 264, - label = "Cd_H_out_double(Cd-Cd-Cd-Cd)", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R", group = """ -1 Cd u0 {2,S} {3,D} -2 Cd u0 {1,S} {4,D} -3 *2 Cd u0 {1,D} {5,S} -4 Cd u0 {2,D} {6,S} -5 *3 H u0 {3,S} -6 Cd u0 {4,S} +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 265, - label = "Cd_H_out_single", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 R u0 {1,S} +1 *2 C u0 r1 {2,S} {3,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} +6 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 266, - label = "Cd_H_out_singleH", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing_Ext-6R!H-R_Ext-4R!H-R", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} +1 *2 C u0 r1 {2,S} {3,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {6,[S,D,T,B,Q]} +4 C ux r1 {1,[S,T,Q,B]} {5,D} {8,[S,D,T,B,Q]} +5 C ux {4,D} +6 C ux r1 {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C u0 r1 {6,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 267, - label = "Cd_H_out_singleNd", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {6,[S,D,T,B,Q]} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} +6 C u0 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 268, - label = "Cd_H_out_singleDe", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_Sp-6R!H-3C", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {6,S} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} +6 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 269, - label = "Cd_H_out_Cb", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_N-Sp-6R!H-3C", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 Cb u0 {1,S} +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {6,D} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} +6 C u0 r0 {3,D} """, kinetics = None, ) entry( index = 270, - label = "Cd_H_out_CdCb", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C", group = """ -1 Cd u0 {2,S} {3,D} -2 *2 Cd u0 {1,S} {4,S} -3 Cd u0 {1,D} {5,S} -4 *3 H u0 {2,S} -5 Cb u0 {3,S} +1 *2 C u0 r0 {2,S} {3,[B,D,T,Q]} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} """, kinetics = None, ) entry( index = 271, - label = "Cs_H_out", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} +6 C ux {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 272, - label = "Cs_H_out_OOH", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 O u0 {1,S} {5,S} -3 *3 H u0 {1,S} -4 R u0 {1,S} -5 O u0 {2,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} +6 C ux {3,[S,D,T,B,Q]} {7,D} +7 C ux {6,D} """, kinetics = None, ) entry( index = 273, - label = "Cs_H_out_OOH/Cs", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Int-7R!H-4R!H", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 O u0 {1,S} {5,S} -3 *3 H u0 {1,S} -4 Cs u0 {1,S} -5 O u0 {2,S} +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {6,S} +4 C u0 {1,S} {5,D} {7,[S,D,T,B,Q]} +5 C u0 {4,D} +6 C u0 r0 {3,S} {7,D} +7 C ux {4,[S,D,T,B,Q]} {6,D} """, kinetics = None, ) entry( index = 274, - label = "Cs_H_out_OOH/H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 O u0 {1,S} {5,S} -3 *3 H u0 {1,S} -4 H u0 {1,S} -5 O u0 {2,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} +6 C ux {3,[S,D,T,B,Q]} {7,D} +7 C ux {6,D} +8 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 275, - label = "Cs_H_out_2H", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R_Ext-8R!H-R_Ext-4R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} {10,[S,D,T,B,Q]} +5 C ux {4,D} +6 C ux {3,[S,D,T,B,Q]} {7,D} +7 C ux {6,D} +8 C ux {3,[S,D,T,B,Q]} {9,S} +9 C u0 r0 {8,S} +10 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 276, - label = "Cs_H_out_noH", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 *2 C u0 {2,S} {4,S} {8,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} +6 C u0 {3,S} {7,D} +7 C u0 {6,D} +8 C u0 {1,S} """, kinetics = None, ) entry( index = 277, - label = "Cs_H_out_NonDe", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 C u0 r0 {2,S} {4,S} {8,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,S} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} +6 C u0 r0 {3,S} {7,D} +7 C u0 r0 {6,D} {9,[S,D,T,B,Q]} +8 C u0 r0 {1,S} +9 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 278, - label = "Cs_H_out_Cs2", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *2 C u0 {2,S} {4,S} {8,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} +6 C u0 {3,S} {7,D} {9,S} +7 C u0 {6,D} +8 C u0 {1,S} +9 C u0 {6,S} """, kinetics = None, ) entry( index = 279, - label = "Cs_H_out_Cs2_cy3", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R_Ext-8R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} -4 *3 H u0 {1,S} +1 *2 C u0 r0 {2,S} {4,S} {8,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,S} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} +6 C u0 r0 {3,S} {7,D} {9,S} +7 C u0 r0 {6,D} +8 C u0 r0 {1,S} {10,[S,D,T,B,Q]} +9 C u0 r0 {6,S} +10 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 280, - label = "Cs_H_out_Cs2_cy4", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H", group = """ -1 *2 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {4,S} -4 Cs u0 {2,S} {3,S} -5 *3 H u0 {1,S} +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} +5 C ux {4,D} +6 C ux {3,[S,D,T,B,Q]} {7,[S,T,Q,B]} +7 C ux {6,[S,T,Q,B]} """, kinetics = None, ) entry( index = 281, - label = "Cs_H_out_Cs2_cy5", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {6,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} -6 *3 H u0 {1,S} +1 *2 C u0 {2,S} {4,S} {8,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,S} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} +8 C u0 {1,S} """, kinetics = None, ) entry( index = 282, - label = "Cs_H_out_NDMustO", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 C u0 r0 {2,S} {4,S} {8,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,S} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} +6 C u0 r0 {3,S} {7,S} +7 C u0 r0 {6,S} {9,S} +8 C u0 r0 {1,S} +9 C u0 r0 {7,S} """, kinetics = None, ) entry( index = 283, - label = "Cs_H_out_OneDe", - group = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-4R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,D} {8,[S,D,T,B,Q]} +5 C ux {4,D} +6 C ux {3,[S,D,T,B,Q]} {7,[S,T,Q,B]} +7 C ux {6,[S,T,Q,B]} +8 R!H ux {4,[S,D,T,B,Q]} +""", kinetics = None, ) entry( index = 284, - label = "Cs_H_out_Ct", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R", group = """ -1 *2 Cs u0 {2,S} {4,S} {5,S} -2 C u0 {1,S} {3,T} -3 C u0 {2,T} {6,S} -4 *3 H u0 {1,S} -5 [Cs,O] u0 {1,S} -6 R u0 {3,S} +1 *2 C u0 {2,S} {4,S} {7,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} +4 C u0 {1,S} {5,D} +5 C u0 {4,D} +6 R!H ux {3,[S,D,T,B,Q]} +7 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 285, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {5,D} +5 C u0 r0 {4,D} +6 R!H ux {3,[S,D,T,B,Q]} +7 C u0 r0 {1,S} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 286, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 R!H ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 R!H ux {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 287, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 288, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 289, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 290, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 291, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R_Ext-1C-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} {8,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 292, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 293, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {8,[S,D,T,B,Q]} +4 C u0 {1,S} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 C u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 294, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R_Ext-4R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {8,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,[S,T,B]} {9,[S,D,T,B,Q]} +5 C u0 r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 C u0 r1 {3,[S,D,T,B,Q]} +9 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 295, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 296, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H_Ext-4R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} +4 C u0 r1 {1,S} {5,S} {8,[S,D,T,B,Q]} +5 C u0 r1 {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 297, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_N-Sp-5R!H-4R!H", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} +4 C ux r1 {1,[S,T,Q,B]} {5,B} +5 C ux r1 {4,B} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 298, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {6,S} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +6 C ux {3,S} +""", + kinetics = None, +) + +entry( + index = 299, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {6,S} +4 C u0 {1,S} {5,[S,T,B]} {7,S} +5 C u0 r1 {4,[S,T,B]} +6 C u0 {3,S} +7 C u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 300, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R_Ext-1C-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} {8,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {6,S} +4 C u0 r1 {1,S} {5,[S,T,B]} {7,S} +5 C u0 r1 {4,[S,T,B]} +6 C u0 r1 {3,S} +7 C u0 {4,S} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 301, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-1C-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,[S,T,Q,B]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {6,S} +4 C ux r1 {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +6 C ux r1 {3,S} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 302, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-Sp-6R!H-3C", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {6,[B,D,T,Q]} +4 C u0 r1 {1,S} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} +6 C u0 r1 {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 303, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[B,D,T,Q]} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,[B,D,T,Q]} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 304, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C", + group = +""" +1 *2 C u0 {2,S} {3,B} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,B} +4 C ux {1,B} {5,B} +5 C ux r1 {4,B} +""", + kinetics = None, +) + +entry( + index = 305, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C_Ext-4R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,B} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,B} +4 C ux r1 {1,B} {5,B} {6,[S,D,T,B,Q]} +5 C ux r1 {4,B} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 306, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C", + group = +""" +1 *2 C u0 {2,S} {3,D} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,D} +4 C ux {1,S} {5,S} +5 C ux r1 {4,S} +""", + kinetics = None, +) + +entry( + index = 307, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C_Ext-4R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,D} +4 C ux r1 {1,S} {5,S} {6,[S,D,T,B,Q]} +5 C ux r1 {4,S} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 308, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 309, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 310, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 311, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 312, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_4R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux r1 {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 313, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux r0 {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 314, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C ux r0 {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 315, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,[B,D,T,Q]} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} +4 C ux r0 {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 316, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 317, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +8 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 318, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {9,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 {5,S} {8,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 C u0 {6,S} +9 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 319, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R_Ext-3C-R", + group = +""" +1 *2 C u0 r1 {2,S} {4,S} {9,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 r1 {5,S} {8,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 C u0 r1 {6,S} +9 C u0 r0 {1,S} +10 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 320, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-3C-R", + group = +""" +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 r1 {5,S} {8,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 C u0 r1 {6,S} +9 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 321, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C ux {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} +8 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 322, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {7,[S,D,T,B,Q]} +4 C ux {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} +8 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 323, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Ext-7R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {7,[S,D,T,B,Q]} +4 C ux r1 {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +8 C ux r1 {6,[S,D,T,B,Q]} +9 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 324, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {7,S} +4 C u0 {1,S} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C u0 {3,S} +8 C u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 325, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_1C-inRing", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {7,S} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 r1 {5,S} {8,S} +7 C u0 r0 {3,S} +8 C u0 r1 {6,S} +""", + kinetics = None, +) + +entry( + index = 326, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_N-1C-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {7,S} +4 C u0 r1 {1,S} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C u0 r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C u0 r0 {3,S} +8 C u0 r1 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 327, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-7R!H-3C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {7,D} +4 C ux r1 {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C ux {3,D} +8 C ux r1 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 328, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[B,D,T,Q]} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} {7,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C u0 r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C u0 r0 {3,[S,D,T,B,Q]} +8 C u0 r1 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 329, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_1C-inRing", + group = +""" +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,S} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 r1 {5,S} {8,S} +7 C u0 r0 {3,S} +8 C u0 r1 {6,S} +""", + kinetics = None, +) + +entry( + index = 330, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_N-1C-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux r1 {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} +8 C ux r1 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 331, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {8,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 332, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Ext-3C-R", + group = +""" +1 *2 C u0 r1 {2,S} {4,S} {8,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 r1 {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 C u0 r0 {1,S} +9 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 333, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {7,[S,D,T,B,Q]} +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 334, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C_Ext-3C-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 r1 {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 335, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C ux {1,S} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 336, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C ux {1,S} {5,S} +5 C ux r1 {4,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 337, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C ux {1,S} {5,S} +5 C ux r1 {4,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 338, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 339, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H_Ext-1C-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 r1 {5,S} +7 C u0 r1 {1,S} +""", + kinetics = None, +) + +entry( + index = 340, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_N-Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 r1 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C ux r1 {1,S} {5,S} +5 C ux r1 {4,S} {6,D} +6 C ux r1 {5,D} +""", + kinetics = None, +) + +entry( + index = 341, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_N-1C-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} {6,[S,D,T,B,Q]} +6 C u0 r1 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 342, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-5R!H-4R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} +4 C ux r1 {1,S} {5,B} +5 C ux r1 {4,B} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 343, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[B,D,T,Q]} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} +4 C u0 r1 {1,S} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C u0 r1 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 344, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 345, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {6,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} +6 C u0 {1,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 346, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R_Ext-3C-R", + group = +""" +1 *2 C u0 r1 {2,S} {4,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} +6 C u0 r0 {1,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 347, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,[S,D,T,B,Q]} +4 C u0 {1,S} {5,S} +5 C u0 r1 {4,S} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 348, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R_Ext-3C-R", + group = +""" +1 *2 C u0 r1 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r1 {1,S} {5,S} +5 C u0 r1 {4,S} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 349, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C", + group = +""" +1 *2 C u0 {2,S} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,B} {5,[S,T,B]} +5 C ux r1 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 350, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C", + group = +""" +1 *2 C u0 {2,S} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,S} +4 C ux {1,B} {5,B} +5 C ux r1 {4,B} +6 C ux {3,S} +""", + kinetics = None, +) + +entry( + index = 351, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C_Ext-3C-R", + group = +""" +1 *2 C u0 r1 {2,S} {4,B} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,S} {7,[S,D,T,B,Q]} +4 C ux r1 {1,B} {5,B} +5 C ux r1 {4,B} +6 C ux {3,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 352, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H-3C", + group = +""" +1 *2 C u0 r1 {2,S} {4,B} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,[B,D,T,Q]} +4 C u0 r1 {1,B} {5,[S,T,B]} +5 C u0 r1 {4,[S,T,B]} +6 C u0 r0 {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 353, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 R!H ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 R!H ux r0 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 354, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_3C-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 +4 R!H ux r0 {1,S} {5,[S,T,B]} +5 R!H ux r0 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 355, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 R!H ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 R!H ux r0 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 356, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 R!H ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 357, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 358, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 359, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 360, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 361, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {9,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux r0 {1,S} {5,S} +5 C ux r0 {4,S} {6,S} +6 C u0 r0 {5,S} {7,[S,D,T,B,Q]} +7 C u0 r0 {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 362, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Int-7R!H-3C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 363, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {9,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} {8,S} +8 C ux {7,S} +9 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 364, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_N-8R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 C u0 {1,[S,T,Q,B]} {5,[S,T,B]} +5 C u0 r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,S} +7 C ux {6,S} {8,[S,D,T,B,Q]} +8 [S,N,P,Si,F,I,Br,Cl,O] u0 r0 {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 365, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,S} +7 R!H ux {6,S} +""", + kinetics = None, +) + +entry( + index = 366, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,S} {8,S} +4 C u0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 {5,S} {7,S} +7 C u0 {3,S} {6,S} +8 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 367, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R_Ext-8R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,S} {8,S} +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {5,S} {7,S} +7 C u0 r0 {3,S} {6,S} +8 C u0 r0 {3,S} {9,D} +9 C u0 r0 {8,D} +""", + kinetics = None, +) + +entry( + index = 368, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {8,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,S} +7 R!H ux {6,S} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 369, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C u0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 {5,S} {7,S} +7 C u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 370, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {8,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {5,S} {7,S} +7 C u0 r0 {6,S} +8 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 371, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_N-7R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,S} +7 O ux {6,S} +""", + kinetics = None, +) + +entry( + index = 372, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C u0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 {5,S} {7,D} +7 C u0 {6,D} +""", + kinetics = None, +) + +entry( + index = 373, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Int-6R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {3,[S,D,T,B,Q]} {5,S} {7,D} +7 C u0 r0 {6,D} +""", + kinetics = None, +) + +entry( + index = 374, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,S} +6 R!H ux {5,S} +""", + kinetics = None, +) + +entry( + index = 375, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,S} +6 C ux {5,S} +""", + kinetics = None, +) + +entry( + index = 376, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,S} +6 C ux {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 377, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {8,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,S} +6 C ux {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 378, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_7R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {8,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,S} +6 C ux {5,S} +7 C ux {3,[S,D,T,B,Q]} +8 R!H u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 379, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_N-7R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {8,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {7,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,S} +6 C ux {5,S} +7 S ux {3,[S,D,T,B,Q]} +8 R!H u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 380, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-7R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,S} +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {5,S} +7 C u0 r0 {3,S} {8,D} +8 C u0 r0 {7,D} +""", + kinetics = None, +) + +entry( + index = 381, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {5,S} +7 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 382, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_N-6R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 S u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 383, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_N-Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,D} +6 R!H ux {5,D} +""", + kinetics = None, +) + +entry( + index = 384, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 [O,S] ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 385, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 [O,S] u0 {1,[S,T,Q,B]} {5,[S,T,B]} +5 C u0 r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 386, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 [O,S] ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 387, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-6R!H-R_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {8,[S,D,T,B,Q]} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {5,S} {7,S} +7 C u0 r0 {6,S} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 388, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 C ux r0 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 389, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,S} +5 C ux r0 {4,S} +""", + kinetics = None, +) + +entry( + index = 390, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,S} +5 C ux r0 {4,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 391, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,T} +5 C ux r0 {4,T} +""", + kinetics = None, +) + +entry( + index = 392, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} {5,T} +5 C ux r0 {4,T} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 393, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_N-5R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,[S,T,Q,B]} {5,[S,T,B]} +5 O ux r0 {4,[S,T,B]} +""", + kinetics = None, +) + +entry( + index = 394, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 R!H ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 395, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 +4 C u0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 396, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {6,S} +4 C u0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 C u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 397, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {6,S} +4 C u0 {1,S} +5 C u0 {1,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 C u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 398, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {6,S} {9,S} +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} +6 C u0 r1 {3,S} {7,S} +7 C u0 r1 {6,S} {8,S} +8 C u0 r1 {7,S} +9 C u0 r1 {3,S} +""", + kinetics = None, +) + +entry( + index = 399, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {6,S} +4 C u0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 C u0 {7,S} +9 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 400, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {6,S} {10,S} +4 C u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 r1 {3,S} {7,S} +7 C u0 r1 {6,S} {8,S} +8 C u0 r1 {7,S} +9 R!H ux {1,[S,D,T,B,Q]} +10 C u0 r1 {3,S} +""", + kinetics = None, +) + +entry( + index = 401, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {6,S} {9,S} +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} +6 C u0 r1 {3,S} {7,S} +7 C u0 r1 {6,S} {8,S} +8 C u0 r1 {7,S} +9 C u0 r1 {3,S} +""", + kinetics = None, +) + +entry( + index = 402, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 +4 C u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 403, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Int-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 404, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 R!H ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 405, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_4R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 O u0 r0 {1,S} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 406, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 +4 C ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 407, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,[S,D,T,B,Q]} +4 C ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 408, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,[S,D,T,B,Q]} +4 C ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 409, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {6,[S,D,T,B,Q]} +4 C ux {1,S} +5 C ux {1,[S,D,T,B,Q]} +6 C u0 {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 410, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {6,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C ux r0 {1,S} +5 C ux {1,[S,D,T,B,Q]} +6 C u0 r0 {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 411, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,S} +4 C u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 r0 {3,S} {7,D} +7 C u0 r0 {6,D} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 412, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,D} +4 C u0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 413, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,S} {6,D} +4 C u0 {1,S} {3,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 414, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {6,D} +4 C u0 r0 {1,S} {3,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 r0 {3,D} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 415, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,D} {7,S} +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} +6 C u0 r0 {3,D} +7 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 416, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {6,S} +4 C u0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 417, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} {6,S} +4 C u0 {1,S} {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 418, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,S} {6,S} +4 C u0 {1,S} {3,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 419, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {4,S} {6,S} +4 C u0 {1,S} {3,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {3,S} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 420, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {6,S} {8,S} +4 C u0 r0 {1,S} {3,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 r0 {3,S} +7 R!H ux {1,[S,D,T,B,Q]} +8 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 421, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {6,S} {7,S} +4 C u0 r0 {1,S} {3,S} +5 C u0 r0 {1,S} +6 C u0 r0 {3,S} +7 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 422, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_N-Sp-4C-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,[B,D,T,Q]} {6,S} +4 C u0 r0 {1,S} {3,[B,D,T,Q]} +5 C u0 r0 {1,S} +6 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 423, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {6,S} +4 C u0 {1,S} +5 C u0 {1,S} +6 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 424, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {6,S} {7,S} +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} +6 C u0 r0 {3,S} +7 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 425, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 426, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_Sp-5R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} {3,S} +""", + kinetics = None, +) + +entry( + index = 427, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_N-Sp-5R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[B,D,T,Q]} +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 428, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 R!H ux {1,[S,T,Q,B]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 429, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 430, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} +5 C ux {3,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 431, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Int-6R!H-5R!H", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {5,S} {6,S} +4 C u0 r0 {1,S} +5 C u0 r1 {3,S} {6,S} +6 C u0 r1 {3,S} {5,S} +""", + kinetics = None, +) + +entry( + index = 432, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} +5 C ux {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} +7 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 433, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {5,S} {6,S} +4 C u0 {1,S} +5 C u0 {3,S} {7,S} +6 C u0 {3,S} +7 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 434, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H_Ext-6R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {5,S} {6,S} +4 C u0 r0 {1,S} +5 C u0 r1 {3,S} {7,S} +6 C u0 r1 {3,S} {8,S} +7 C u0 r1 {5,S} +8 C u0 r1 {6,S} +""", + kinetics = None, +) + +entry( + index = 435, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} +5 C ux {3,[S,D,T,B,Q]} {7,[B,D,T,Q]} +6 C ux {3,[S,D,T,B,Q]} +7 C ux {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 436, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_3C-inRing", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} +5 C ux {3,[S,D,T,B,Q]} {7,[B,D,T,Q]} +6 C ux {3,[S,D,T,B,Q]} +7 C ux {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 437, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_N-3C-inRing", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} +5 C ux {3,[S,D,T,B,Q]} {7,[B,D,T,Q]} +6 C ux {3,[S,D,T,B,Q]} +7 C ux {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 438, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-6R!H-5R!H", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,S} {6,S} +4 C u0 r0 {1,S} +5 C u0 r1 {3,S} {6,S} +6 C u0 r1 {3,S} {5,S} +""", + kinetics = None, +) + +entry( + index = 439, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} +5 C ux {3,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 440, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,S} {6,S} +4 C u0 {1,S} +5 C u0 {3,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 441, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {5,S} {6,S} +4 C u0 r0 {1,S} +5 C u0 r1 {3,S} {8,S} +6 C u0 r1 {3,S} {7,S} +7 C u0 r1 {6,S} +8 C u0 r1 {5,S} +""", + kinetics = None, +) + +entry( + index = 442, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_N-Sp-7R!H-6R!H", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {1,[S,T,Q,B]} +5 C ux r1 {3,[S,D,T,B,Q]} +6 C ux r1 {3,[S,D,T,B,Q]} {7,[B,D,T,Q]} +7 C u0 r1 {6,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 443, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_N-3C-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C u0 r0 {1,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 444, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 R!H ux {1,[S,T,Q,B]} +5 R!H ux {3,S} +""", + kinetics = None, +) + +entry( + index = 445, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C ux {1,[S,T,Q,B]} +5 C ux {3,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 446, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 {2,S} {4,[S,T,Q,B]} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,S} +4 C ux {1,[S,T,Q,B]} +5 C ux {3,S} {6,S} +6 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 447, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C u0 {1,S} +5 C u0 {3,S} {6,[B,D,T,Q]} +6 C ux {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 448, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C u0 {1,S} +5 C u0 r1 {3,S} {6,[B,D,T,Q]} +6 C ux {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 449, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[S,D,T,B,Q]} {5,S} +4 C u0 {1,S} +5 C u0 r1 {3,S} {6,[B,D,T,Q]} +6 C ux {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 450, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {1,S} {5,S} +4 C u0 r0 {1,S} +5 C u0 r1 {3,S} {6,[B,D,T,Q]} +6 C ux r1 {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 451, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,[B,D,T,Q]} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {1,[B,D,T,Q]} {5,S} +4 C u0 r0 {1,S} +5 C u0 r1 {3,S} {6,[B,D,T,Q]} +6 C ux r1 {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 452, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C u0 {1,S} +5 C u0 r0 {3,S} {6,D} +6 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 453, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {5,S} +4 C u0 r0 {1,S} +5 C u0 r0 {3,S} {6,D} +6 C u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 454, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_Sp-4R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {5,S} +4 C u0 r0 {1,S} {3,S} +5 C u0 r0 {3,S} {6,D} +6 C u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 455, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_N-Sp-4R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,[B,D,T,Q]} {5,S} +4 C u0 r0 {1,S} {3,[B,D,T,Q]} +5 C u0 r0 {3,S} {6,D} +6 C u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 456, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 R!H u0 {1,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 457, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C u0 {1,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 458, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[S,D,T,B,Q]} {5,S} +4 C u0 {1,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 459, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {5,S} +4 C u0 r0 {1,S} +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 460, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,[B,D,T,Q]} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} {5,S} +4 C u0 r0 {1,S} +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 461, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_Sp-4C-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} {5,S} +4 C u0 r0 {1,S} {3,S} +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 462, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_N-Sp-4C-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,[B,D,T,Q]} {5,S} +4 C u0 r0 {1,S} {3,[B,D,T,Q]} +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 463, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_N-4R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 O u0 r0 {1,S} +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 464, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C u0 {1,S} +5 O u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 465, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C_Int-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {5,S} +4 C u0 r0 {1,S} +5 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 466, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_N-Sp-5R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,D} +4 C u0 r0 {1,S} +5 C u0 r0 {3,D} +""", + kinetics = None, +) + +entry( + index = 467, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[S,D,T,B,Q]} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 468, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,[S,D,T,B,Q]} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[S,D,T,B,Q]} +4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 469, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 470, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,D} +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 471, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_N-4R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} +4 O u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 472, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_Sp-4R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,S} +4 C u0 r0 {1,S} {3,S} +""", + kinetics = None, +) + +entry( + index = 473, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_N-Sp-4R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,[B,D,T,Q]} +4 C u0 r0 {1,S} {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 474, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 475, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 476, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} +""", + kinetics = None, +) + +entry( + index = 477, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,D} +5 C ux {4,D} +""", + kinetics = None, +) + +entry( + index = 478, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {4,S} +4 C ux {3,S} {5,D} +5 C ux {4,D} +""", + kinetics = None, +) + +entry( + index = 479, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {4,S} +4 C ux {3,S} {5,D} +5 C ux {4,D} +""", + kinetics = None, +) + +entry( + index = 480, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {4,S} +4 C ux r1 {3,S} {5,D} +5 C u0 r1 {4,D} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 481, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {4,S} {6,[S,D,T,B,Q]} +4 C ux r1 {3,S} {5,D} +5 C ux r1 {4,D} {8,[S,D,T,B,Q]} +6 C ux r1 {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C u0 r1 {6,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 482, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {4,S} +4 C ux {3,S} {5,D} +5 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 483, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {4,S} {6,S} +4 C ux {3,S} {5,D} +5 C u0 {4,D} +6 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 484, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {4,S} {6,S} +4 C ux {3,S} {5,D} +5 C u0 {4,D} {7,[S,D,T,B,Q]} +6 C u0 r0 {3,S} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 485, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-Sp-4R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {4,D} +4 C u0 r0 {3,D} {5,D} +5 C u0 r0 {4,D} +""", + kinetics = None, +) + +entry( + index = 486, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[B,D,T,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[B,D,T,Q]} {4,S} +4 C u0 {3,S} {5,D} +5 C ux {4,D} +""", + kinetics = None, +) + +entry( + index = 487, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,[B,D,T,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} {4,S} +4 C u0 r0 {3,S} {5,D} +5 C ux r0 {4,D} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 488, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,T,Q,B]} +5 R!H ux {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 489, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,T,Q,B]} +5 R!H ux {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 490, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,T,Q,B]} +5 C ux {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 491, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,S} +5 C ux {4,S} +""", + kinetics = None, +) + +entry( + index = 492, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_Int-5C-3C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {4,S} {5,S} +4 C u0 r1 {3,S} {5,S} +5 C u0 r1 {3,S} {4,S} +""", + kinetics = None, +) + +entry( + index = 493, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,S} +5 C ux {4,S} +""", + kinetics = None, +) + +entry( + index = 494, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {4,S} +4 C u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 495, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r1 {1,S} {4,S} {7,S} +4 C u0 r1 {3,S} {5,S} +5 C u0 r1 {4,S} {6,S} +6 C u0 r1 {5,S} +7 C u0 r1 {3,S} +""", + kinetics = None, +) + +entry( + index = 496, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_N-Sp-6R!H-5C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r1 {1,S} {4,[S,D,T,B,Q]} +4 C ux r1 {3,[S,D,T,B,Q]} {5,S} +5 C ux r1 {4,S} {6,[B,D,T,Q]} +6 C u0 r1 {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 497, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,S} +5 C ux {4,S} +""", + kinetics = None, +) + +entry( + index = 498, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,S} +5 C ux r1 {4,S} +""", + kinetics = None, +) + +entry( + index = 499, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_4R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {4,[S,D,T,B,Q]} +4 C ux r1 {3,[S,D,T,B,Q]} {5,S} +5 C ux r1 {4,S} +""", + kinetics = None, +) + +entry( + index = 500, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {1,S} {4,[S,D,T,B,Q]} +4 C u0 r0 {3,[S,D,T,B,Q]} {5,S} +5 C u0 r1 {4,S} +""", + kinetics = None, +) + +entry( + index = 501, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_Sp-4R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {4,S} +4 C u0 r0 {3,S} {5,S} +5 C u0 r1 {4,S} +""", + kinetics = None, +) + +entry( + index = 502, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_N-Sp-4R!H-3C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {4,D} +4 C u0 r0 {3,D} {5,S} +5 C u0 r1 {4,S} +""", + kinetics = None, +) + +entry( + index = 503, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_N-5C-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {4,S} +4 C u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} +""", + kinetics = None, +) + +entry( + index = 504, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {4,S} +4 C u0 {3,S} {5,[B,T]} +5 C ux {4,[B,T]} +""", + kinetics = None, +) + +entry( + index = 505, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {4,S} {6,[S,D,T,B,Q]} +4 C u0 {3,S} {5,[B,T]} +5 C ux {4,[B,T]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 506, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-5R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {1,S} {4,[S,D,T,B,Q]} +4 C u0 {3,[S,D,T,B,Q]} {5,[S,T,Q,B]} +5 O ux {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 507, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,[B,D,T,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {1,[B,D,T,Q]} {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,T,Q,B]} +5 C ux {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 508, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 *1 C u1 {1,D} {4,[S,D,T,B,Q]} +4 C ux r1 {3,[S,D,T,B,Q]} {5,[S,T,Q,B]} +5 C u0 {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 509, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_Sp-5R!H-4R!H", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 *1 C u1 {1,D} {4,[S,D,T,B,Q]} +4 C ux r1 {3,[S,D,T,B,Q]} {5,S} +5 C u0 r1 {4,S} +""", + kinetics = None, +) + +entry( + index = 510, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_N-Sp-5R!H-4R!H", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 *1 C u1 {1,D} {4,[S,D,T,B,Q]} +4 C ux r1 {3,[S,D,T,B,Q]} {5,B} +5 C u0 r1 {4,B} +""", + kinetics = None, +) + +entry( + index = 511, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_N-4R!H-inRing", + group = +""" +1 *2 C u0 {2,S} {3,[B,D,T,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} {4,S} +4 C u0 r0 {3,S} {5,[S,T,Q,B]} +5 C ux r1 {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 512, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-3C-R", + group = +""" +1 *2 C u0 r0 {2,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 513, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {4,[S,D,T,B,Q]} +4 R!H u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 514, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 *1 C u1 {1,S} {4,[S,D,T,B,Q]} +4 C u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 515, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_Sp-4C-3C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 516, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_N-Sp-4C-3C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {4,D} +4 C u0 r0 {3,D} +""", + kinetics = None, +) + +entry( + index = 517, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_N-4R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} {4,S} +4 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 518, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,[B,D,T,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 519, + label = "Root_1R!H->C_3R!H->C_Int-3C-1C_Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 520, + label = "Root_1R!H->C_3R!H->C_Int-3C-1C_N-Sp-3C-1C", + group = +""" +1 *2 C u0 r0 {2,S} {3,[B,D,T,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {1,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 521, + label = "Root_1R!H->C_N-3R!H->C", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 [O,S] u1 +""", + kinetics = None, +) + +entry( + index = 522, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 [O,S] u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 523, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 [O,S] u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 524, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 525, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 526, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 527, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 528, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 529, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {1,S} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 530, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 R!H u0 {3,S} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C u0 {1,S} +7 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 531, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_4R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 C u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C u0 r0 {1,S} +7 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 532, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C u0 {1,S} +7 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 533, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C u0 {1,S} +7 C ux {1,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 534, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +6 C u0 r0 {1,S} +7 C ux {1,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +9 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 535, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {1,S} +7 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 536, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,S} {6,S} {7,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,S} +5 C u0 {1,S} {4,S} {8,S} +6 C ux {1,S} +7 O u0 {1,S} +8 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 537, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R", + group = +""" +1 *2 C u0 r0 {2,S} {5,S} {6,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,S} +5 C u0 r0 {1,S} {4,S} {8,S} +6 C ux {1,S} +7 O u0 r0 {1,S} {9,[S,D,T,B,Q]} +8 C u0 r0 {5,S} +9 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 538, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-7BrClFINOPSSi-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {1,S} +7 O ux {1,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 539, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 C u0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 {1,S} {4,[S,D,T,B,Q]} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 540, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_Sp-5R!H-4C", + group = +""" +1 *2 C u0 r0 {2,S} {5,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,S} +5 C u0 r0 {1,S} {4,S} +6 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 541, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_N-Sp-5R!H-4C", + group = +""" +1 *2 C u0 r0 {2,S} {5,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,D} +5 C u0 r0 {1,S} {4,D} +6 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 542, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 543, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 C ux {1,S} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 544, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,S} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 545, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 546, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C u0 {1,S} {4,[S,D,T,B,Q]} {7,S} +6 O ux {1,S} +7 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 547, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R_Ext-6O-R", + group = +""" +1 *2 C u0 r0 {2,S} {5,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C u0 r0 {1,S} {4,[S,D,T,B,Q]} {7,S} +6 O ux {1,S} {8,[S,D,T,B,Q]} +7 C u0 r0 {5,S} +8 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 548, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-6O-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 O ux {1,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 549, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_N-Sp-6R!H-1C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,[B,D,T,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 R!H u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 R!H u0 r0 {1,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 550, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_4R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,S} +5 C u0 r0 {1,S} {4,S} +""", + kinetics = None, +) + +entry( + index = 551, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 552, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 553, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 {1,S} {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +""", + kinetics = None, +) + +entry( + index = 554, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {5,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 r0 {1,S} {4,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +6 C ux {5,S} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 555, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_N-6R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,S} +5 C ux {1,[S,D,T,B,Q]} {4,S} {6,[S,D,T,B,Q]} +6 [S,N,P,Si,F,I,Br,Cl,O] u0 r0 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 556, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 557, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C", + group = +""" +1 *2 C u0 {2,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 558, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C", + group = +""" +1 *2 C u0 {2,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 559, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-4C-R", + group = +""" +1 *2 C u0 {2,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 560, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 561, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-6R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 562, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 C u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {1,S} {5,S} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 563, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {1,S} {5,S} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 564, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C", + group = +""" +1 *2 C u0 {2,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 565, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 566, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 567, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,S} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {1,S} {5,S} +7 O u0 {1,S} {9,S} +8 C ux {1,[S,D,T,B,Q]} +9 O u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 568, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} {7,S} {8,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,S} {10,[S,D,T,B,Q]} +6 C u0 r0 {1,S} {5,S} +7 O u0 r0 {1,S} {9,S} +8 C ux {1,[S,D,T,B,Q]} +9 O u0 r0 {7,S} +10 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 569, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +9 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 570, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_7R!H->O", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 O ux {1,[S,D,T,B,Q]} +8 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 571, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-7R!H->O", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 572, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-6R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 573, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {1,S} {5,S} +7 O u0 {1,S} {8,S} +8 O u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 574, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,S} {9,[S,D,T,B,Q]} +6 C u0 r0 {1,S} {5,S} +7 O u0 r0 {1,S} {8,S} +8 O u0 r0 {7,S} +9 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 575, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} {8,S} +6 C u0 {1,S} {5,S} +7 R!H u0 {1,S} +8 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 576, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_7R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,S} {8,S} +6 C u0 r0 {1,S} {5,S} +7 C u0 r0 {1,S} +8 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 577, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-7R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} {7,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,S} {8,S} +6 C u0 r0 {1,S} {5,S} +7 O u0 r0 {1,S} +8 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 578, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_7R!H->C", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 579, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_N-7R!H->C", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {1,S} {5,[S,D,T,B,Q]} +7 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 580, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {1,S} {5,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 581, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R_Ext-6R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {1,S} {5,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +8 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 582, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} {7,[S,D,T,B,Q]} +6 C u0 {1,S} {5,S} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 583, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C u0 r0 {1,S} {5,S} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 584, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C", + group = +""" +1 *2 C u0 {2,S} {6,[B,D,T,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 R!H u0 {3,S} {5,S} +5 C u0 {4,S} {6,[S,D,T,B,Q]} +6 C u0 {1,[B,D,T,Q]} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 585, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_4R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {6,[B,D,T,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,[S,D,T,B,Q]} +6 C u0 r0 {1,[B,D,T,Q]} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 586, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_N-4R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {6,[B,D,T,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {6,[S,D,T,B,Q]} +6 C u0 r0 {1,[B,D,T,Q]} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 587, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 588, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 C u0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,S} +7 C u0 {6,S} +8 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 589, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 C u0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,S} +7 C u0 {6,S} +8 C ux {5,[S,D,T,B,Q]} +9 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 590, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,S} +7 C u0 r0 {6,S} +8 C ux {5,[S,D,T,B,Q]} +9 R!H ux {1,[S,D,T,B,Q]} +10 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 591, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 592, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 593, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 594, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 595, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 O ux {1,[S,D,T,B,Q]} {7,S} +7 O u0 {6,S} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 596, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +6 O ux {1,[S,D,T,B,Q]} {7,S} +7 O u0 r0 {6,S} +8 R!H ux {5,[S,D,T,B,Q]} +9 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 597, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-8R!H-R_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} {10,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} {8,S} +6 O u0 r0 {1,S} {7,S} +7 O u0 r0 {6,S} +8 C u0 r0 {5,S} {9,S} +9 C u0 r0 {8,S} +10 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 598, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 599, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 C ux {5,[S,D,T,B,Q]} +9 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 600, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,S} +7 C u0 {6,S} +8 C ux {5,[S,D,T,B,Q]} +9 R!H ux {1,[S,D,T,B,Q]} +10 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 601, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_9R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,S} +7 C u0 r0 {6,S} +8 C ux {5,[S,D,T,B,Q]} +9 O ux {1,[S,D,T,B,Q]} +10 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 602, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_N-9R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 C u0 r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,S} +7 C u0 r0 {6,S} +8 C ux {5,[S,D,T,B,Q]} +9 C ux {1,[S,D,T,B,Q]} +10 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 603, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_9R!H->C", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 C ux {5,[S,D,T,B,Q]} +9 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 604, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_N-9R!H->C", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 C ux {5,[S,D,T,B,Q]} +9 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 605, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 606, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} {5,S} +5 C u0 {4,S} +6 R!H u0 {1,S} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 607, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_6R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} +6 O u0 r0 {1,S} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 608, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_N-6R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} {5,S} +5 C u0 r0 {4,S} +6 C u0 r0 {1,S} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 609, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_6R!H->O", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +6 O ux {1,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 610, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_N-6R!H->O", + group = +""" +1 *2 C u0 {2,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 611, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 S u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 612, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 S u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,S} +5 C u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 613, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H_Ext-1C-R", + group = +""" +1 *2 C u0 r0 {2,S} {6,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 S u1 r0 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,S} +5 C u0 r0 {4,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 614, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_N-Sp-5R!H-4R!H", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 S u1 {4,S} +4 C u0 r0 {3,S} {5,D} +5 C ux {4,D} +""", + kinetics = None, +) + +entry( + index = 615, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 [O,S] u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 616, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 617, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 618, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 619, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 [O,S] u1 {4,[S,D,T,B,Q]} +4 [O,S] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 620, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 621, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,S} +4 O u0 {3,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 622, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} +5 O ux {1,[S,D,T,B,Q]} +6 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 623, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->O", + group = +""" +1 *2 C u0 r0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 {4,S} +4 O u0 r0 {3,S} +5 C ux {1,[S,D,T,B,Q]} +6 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 624, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 625, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 626, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 627, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +""", + kinetics = None, +) + +entry( + index = 628, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} {6,D} +6 C ux {5,D} +""", + kinetics = None, +) + +entry( + index = 629, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_5R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 630, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_N-5R!H->C", + group = +""" +1 *2 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 631, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_3OS->O", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 [O,S] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 632, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_N-3OS->O", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 S u1 {4,[S,D,T,B,Q]} +4 [O,S] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 633, + label = "Root_1R!H->C_N-3R!H->C_3OS->O", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 O u1 +""", + kinetics = None, +) + +entry( + index = 634, + label = "Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 O u1 +4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 635, + label = "Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R_Ext-4R!H-R", + group = +""" +1 *2 C u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 O u1 +4 C u0 r0 {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 636, + label = "Root_1R!H->C_N-3R!H->C_N-3OS->O", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +3 *1 S u1 +""", + kinetics = None, +) + +entry( + index = 637, + label = "Root_N-1R!H->C", + group = +""" +1 *2 [S,N,P,Si,F,I,Br,Cl,O] u0 {2,S} +2 *3 H u0 {1,S} +3 *1 R!H u1 +""", + kinetics = None, +) + +entry( + index = 638, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O", + group = +""" +1 *2 O u0 {2,S} +2 *3 H u0 {1,S} +3 *1 R!H u1 +""", + kinetics = None, +) + +entry( + index = 639, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 640, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 +4 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 641, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 642, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 643, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {7,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 C ux {3,S} {6,[S,D,T,B,Q]} +6 C u0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 644, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {5,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 C ux {3,S} {6,[S,D,T,B,Q]} +6 C u0 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 645, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 646, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-4C-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 647, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-6R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 648, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Sp-5R!H-3R!H", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 C u0 r0 {1,S} {6,S} +5 C u0 r0 {3,S} {6,S} +6 C u0 r0 {4,S} {5,S} +""", + kinetics = None, +) + +entry( + index = 649, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_N-Sp-5R!H-3R!H", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,D} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 C ux {3,D} {6,[S,D,T,B,Q]} +6 C ux {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 650, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C u0 {1,S} {6,S} +5 C u0 {3,[S,D,T,B,Q]} {7,S} +6 C u0 {4,S} +7 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 651, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C u0 {1,S} {6,S} +5 C u0 {3,[S,D,T,B,Q]} {7,S} +6 C u0 {4,S} {8,[S,D,T,B,Q]} +7 C u0 {5,S} +8 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 652, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 C u0 {1,S} {6,S} +5 C u0 {3,[S,D,T,B,Q]} {7,S} +6 C u0 {4,S} {8,[S,D,T,B,Q]} +7 C u0 {5,S} +8 C ux {6,[S,D,T,B,Q]} +9 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 653, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {6,S} +5 C u0 r0 {3,[S,D,T,B,Q]} {7,S} +6 C u0 r0 {4,S} {8,[S,D,T,B,Q]} +7 C u0 r0 {5,S} +8 C ux {6,[S,D,T,B,Q]} +9 R!H ux {3,[S,D,T,B,Q]} +10 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 654, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {8,[S,D,T,B,Q]} +4 C u0 {1,S} {6,S} +5 C u0 {3,S} {7,S} +6 C u0 {4,S} +7 C u0 {5,S} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 655, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {6,S} +5 C u0 r0 {3,S} {7,S} +6 C u0 r0 {4,S} +7 C u0 r0 {5,S} +8 R!H ux {3,[S,D,T,B,Q]} +9 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 656, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C u0 {1,S} {6,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 C u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 657, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C_Ext-3R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r0 {1,S} {6,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 C u0 r0 {4,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 658, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_N-Sp-6R!H-4C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} +4 C ux {1,[S,D,T,B,Q]} {6,D} +5 C ux {3,S} +6 C ux {4,D} +""", + kinetics = None, +) + +entry( + index = 659, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-4C-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 C u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} +""", + kinetics = None, +) + +entry( + index = 660, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C u0 r0 {1,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 661, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-5R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 C u0 r0 {1,S} +5 C u0 r0 {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 662, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 +4 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 663, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 664, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 665, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 666, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 667, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {3,S} +""", + kinetics = None, +) + +entry( + index = 668, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {3,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 669, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,S} {7,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,S} {4,[S,D,T,B,Q]} +6 C ux {3,S} +7 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 670, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,S} {7,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,S} {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C ux {3,S} +7 C u0 {3,S} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 671, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {5,S} {6,S} {7,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,S} {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +6 C ux {3,S} +7 C u0 r0 {3,S} +8 R!H ux {5,[S,D,T,B,Q]} +9 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 672, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {3,S} +7 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 673, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,S} {7,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,S} {4,[S,D,T,B,Q]} {8,S} +6 C ux {3,S} +7 O u0 {3,S} +8 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 674, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {5,S} {6,S} {7,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,S} {4,[S,D,T,B,Q]} {8,S} +6 C ux {3,S} +7 O u0 r0 {3,S} {9,[S,D,T,B,Q]} +8 C u0 r0 {5,S} +9 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 675, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 C ux {3,S} +7 O ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 676, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,S} {6,S} +4 O u0 {1,S} {5,S} +5 C u0 {3,S} {4,S} {7,[S,D,T,B,Q]} +6 C u0 {3,S} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 677, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} {6,S} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {3,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C u0 r0 {3,S} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 678, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_N-Sp-6C-3R!H", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 r0 {1,S} +3 *1 C u1 {5,S} {6,D} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,S} {4,[S,D,T,B,Q]} +6 C ux {3,D} +""", + kinetics = None, +) + +entry( + index = 679, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 680, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O u0 {1,S} {5,S} +5 C u0 {3,[S,D,T,B,Q]} {4,S} {7,S} +6 O u0 {3,[S,D,T,B,Q]} +7 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 681, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R_Ext-6BrClFINOPSSi-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {3,[S,D,T,B,Q]} {4,S} {7,S} +6 O u0 r0 {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C u0 r0 {5,S} +8 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 682, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} +6 O ux {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 683, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 684, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +""", + kinetics = None, +) + +entry( + index = 685, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {4,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +6 C ux {5,S} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 686, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_N-6R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {5,S} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {3,S} {4,S} {6,[S,D,T,B,Q]} +6 [S,N,P,Si,F,I,Br,Cl,O] u0 r0 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 687, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +""", + kinetics = None, +) + +entry( + index = 688, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {6,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +""", + kinetics = None, +) + +entry( + index = 689, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 690, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 691, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,S} {8,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} {9,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 [C,O] u0 {3,S} +8 [C,O] ux {3,[S,D,T,B,Q]} +9 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 692, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,S} {8,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} {9,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 [C,O] u0 r0 {3,S} {10,[S,D,T,B,Q]} +8 [C,O] ux {3,[S,D,T,B,Q]} +9 C u0 r0 {5,S} +10 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 693, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,S} {7,S} {8,S} +4 O u0 {1,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {3,S} {5,S} +7 O u0 {3,S} +8 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 694, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O_Ext-7O-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,S} {7,S} {8,S} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {3,S} {5,S} +7 O u0 r0 {3,S} {9,[S,D,T,B,Q]} +8 C u0 r0 {3,S} +9 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 695, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_N-7R!H->O", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 C ux {3,[S,D,T,B,Q]} +8 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 696, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-6R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} {8,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 697, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} {8,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +8 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 698, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,S} {7,S} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} {8,S} +6 C u0 r0 {3,S} {5,S} +7 R!H u0 r0 {3,S} {9,[S,D,T,B,Q]} +8 C u0 r0 {5,S} +9 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 699, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_7R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} {8,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 C ux {3,[S,D,T,B,Q]} +8 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 700, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_N-7R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} {8,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 O ux {3,[S,D,T,B,Q]} +8 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 701, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-7R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 R!H ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 702, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_7R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 703, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_N-7R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {3,[S,D,T,B,Q]} {5,S} +7 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 704, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 R!H u1 {6,[S,D,T,B,Q]} +4 O u0 {1,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {3,[S,D,T,B,Q]} {5,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 285, - label = "Cs_H_out_CO", + index = 705, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R_Ext-6R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 C u0 {1,S} {5,D} {6,S} -3 *3 H u0 {1,S} -4 [Cs,O] u0 {1,S} -5 O u0 {2,D} -6 R u0 {2,S} +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 R!H u1 {6,[S,D,T,B,Q]} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {3,[S,D,T,B,Q]} {5,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +8 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 286, - label = "Cs_H_out_CS", + index = 706, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {6,S} -4 [Cs,O] u0 {1,S} -5 S u0 {3,D} -6 R u0 {3,S} +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {6,S} +4 O u0 {1,S} {5,S} +5 C u0 {4,S} {6,S} {7,[S,D,T,B,Q]} +6 C u0 {3,S} {5,S} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 287, - label = "Cs_H_out_Cd", + index = 707, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R", group = """ -1 C u0 {2,S} {3,D} {4,S} -2 *2 Cs u0 {1,S} {5,S} {6,S} -3 C u0 {1,D} {7,S} {8,S} -4 R u0 {1,S} -5 *3 H u0 {2,S} -6 [Cs,O] u0 {2,S} -7 R u0 {3,S} -8 R u0 {3,S} +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {6,S} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C u0 r0 {3,S} {5,S} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 288, - label = "Cs_H_out_(CdCdCd)", + index = 708, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} {6,S} -4 [Cs,O] u0 {1,S} -5 Cd u0 {3,D} {7,S} {8,S} -6 R u0 {3,S} -7 Cd u0 {5,S} -8 R u0 {5,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +7 R!H ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 289, - label = "Cs_H_out_TwoDe", - group = "OR{Cs_H_out_CdCd, Cs_H_out_CdCt, Cs_H_out_CtCt, CPD}", + index = 709, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {7,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} {9,[S,D,T,B,Q]} +6 C ux {5,S} +7 R!H ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} +9 R!H ux {5,[S,D,T,B,Q]} +""", kinetics = None, ) entry( - index = 290, - label = "Cs_H_out_CtCt", + index = 710, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {6,S} -2 C u0 {1,S} {4,T} -3 C u0 {1,S} {5,T} -4 C u0 {2,T} {7,S} -5 C u0 {3,T} {8,S} -6 *3 H u0 {1,S} -7 R u0 {4,S} -8 R u0 {5,S} +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 O u0 {1,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {5,S} {9,S} +7 O u0 {3,S} {8,S} +8 O u0 {7,S} +9 C u0 {6,S} """, kinetics = None, ) entry( - index = 291, - label = "Cs_H_out_CdCt", + index = 711, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R_Ext-3R!H-R", group = """ -1 C u0 {2,S} {3,D} {6,S} -2 *2 Cs u0 {1,S} {4,S} {7,S} -3 C u0 {1,D} {8,S} {9,S} -4 C u0 {2,S} {5,T} -5 C u0 {4,T} {10,S} -6 R u0 {1,S} -7 *3 H u0 {2,S} -8 R u0 {3,S} -9 R u0 {3,S} -10 C u0 {5,S} +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,S} {10,[S,D,T,B,Q]} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {5,S} {9,S} +7 O u0 r0 {3,S} {8,S} +8 O u0 r0 {7,S} +9 C u0 r0 {6,S} +10 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 292, - label = "Cs_H_out_CdCd", + index = 712, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {6,S} -2 C u0 {1,S} {4,D} {7,S} -3 C u0 {1,S} {5,D} {8,S} -4 C u0 {2,D} {9,S} {11,S} -5 C u0 {3,D} {10,S} {12,S} -6 *3 H u0 {1,S} -7 R u0 {2,S} -8 R u0 {3,S} -9 R u0 {4,S} -10 C u0 {5,S} -11 R u0 {4,S} -12 R u0 {5,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +7 C ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 293, - label = "CPD", + index = 713, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {6,S} -2 C u0 {1,S} {4,D} -3 C u0 {1,S} {5,D} -4 C u0 {2,D} {5,S} -5 C u0 {3,D} {4,S} -6 *3 H u0 {1,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +7 C ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 R!H ux {3,[S,D,T,B,Q]} +10 C u0 {3,S} """, kinetics = None, ) entry( - index = 294, - label = "Cs_H_out_AromDe", + index = 714, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_9R!H->O", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +7 C ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 O ux {3,[S,D,T,B,Q]} +10 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 715, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_N-9R!H->O", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,S} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +7 C ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 C ux {3,[S,D,T,B,Q]} +10 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 716, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_9R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +7 C ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 717, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_N-9R!H->C", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} {6,S} +6 C ux {5,S} +7 C ux {3,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 718, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O", + group = +""" +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 O u0 {1,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {5,S} +7 O u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 719, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O_Ext-6R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,S} {9,[S,D,T,B,Q]} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {5,S} {8,S} +7 O u0 r0 {3,S} +8 C u0 r0 {6,S} +9 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 720, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} +1 *2 O u0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 {7,S} +4 O u0 {1,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {5,S} +7 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 721, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,S} 2 *3 H u0 {1,S} -3 R!H u0 {1,S} -4 Cb u0 {1,S} +3 *1 C u1 {7,S} {8,[S,D,T,B,Q]} +4 O u0 {1,S} {5,S} +5 C u0 {4,S} {6,S} +6 C u0 {5,S} +7 C u0 {3,S} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 295, - label = "Cs_H_out_1H", + index = 722, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R_Ext-3R!H-R", + group = +""" +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 {7,S} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,S} +6 C u0 r0 {5,S} +7 C u0 r0 {3,S} +8 R!H ux {3,[S,D,T,B,Q]} +9 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 723, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} +1 *2 O u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 C u1 r0 +4 O u0 r0 {1,S} {5,S} +5 C u0 r0 {4,S} {6,[B,D,T,Q]} +6 C u0 r0 {5,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 724, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R", + group = +""" +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} 2 *3 H u0 {1,S} -3 R!H u0 {1,S} -4 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 296, - label = "Cs_H_out_H/NonDeC", + index = 725, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 297, - label = "Cs_H_out_H/(NonDeC/Cs)", + index = 726, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} -3 *3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( - index = 298, - label = "Cs_H_out_H/(NonDeC/Cs/Cs)", + index = 727, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 *3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +6 C u0 {5,S} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 299, - label = "Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", + index = 728, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_Ext-5R!H-R", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 *3 H u0 {2,S} -7 H u0 {2,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 C u0 r0 {5,S} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 300, - label = "Cs_H_out_H/(NonDeC/O)", + index = 729, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", group = """ -1 *2 Cs u0 {2,S} {4,S} {5,S} -2 Cs u0 {1,S} {3,S} -3 O u0 {2,S} {6,S} -4 *3 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {3,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,[B,D,T,Q]} +6 C u0 r0 {5,[B,D,T,Q]} """, kinetics = None, ) entry( - index = 301, - label = "Cs_H_out_H/NonDeO", + index = 730, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 O u0 {1,S} -4 H u0 {1,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 302, - label = "Cs_H_out_H/NonDeS", + index = 731, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 S u0 {1,S} -4 H u0 {1,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 303, - label = "Cs_H_out_H/OneDe", + index = 732, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_6R!H->C", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,CS,CO] u0 {1,S} -4 H u0 {1,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +6 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 304, - label = "Cs_H_out_H/Ct", + index = 733, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_N-6R!H->C", group = """ -1 *2 Cs u0 {2,S} {4,S} {5,S} -2 Ct u0 {1,S} {3,T} -3 C u0 {2,T} {6,S} -4 *3 H u0 {1,S} -5 H u0 {1,S} -6 R u0 {3,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} {6,S} +4 O ux {1,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +6 [S,N,P,Si,F,I,Br,Cl,O] u0 r0 {3,S} """, kinetics = None, ) entry( - index = 305, - label = "Cs_H_out_H/CO", + index = 734, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_N-5R!H->C", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} {5,D} {6,S} -3 *3 H u0 {1,S} -4 H u0 {1,S} -5 O u0 {2,D} -6 R u0 {2,S} +1 *2 O u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 O ux {1,[S,D,T,B,Q]} +5 O ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 306, - label = "Cs_H_out_H/CS", + index = 735, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 CS u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} -5 S u0 {3,D} -6 R u0 {3,S} +1 *2 O u0 {2,S} +2 *3 H u0 {1,S} +3 *1 R!H u1 {4,[S,D,T,B,Q]} +4 C u0 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 307, - label = "Cs_H_out_H/Cd", + index = 736, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R_Ext-4R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 *3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *2 O u0 r0 {2,S} +2 *3 H u0 r0 {1,S} +3 *1 R!H u1 {4,[S,D,T,B,Q]} +4 C u0 r0 {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 308, - label = "Cs_H_out_H/(Cd-Cd-Cd)", + index = 737, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O", group = """ -1 *2 Cs u0 {2,S} {4,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {6,S} -4 *3 H u0 {1,S} -5 H u0 {1,S} -6 Cd u0 {3,S} +1 *2 S u0 {2,S} +2 *3 H u0 {1,S} +3 *1 R!H u1 """, kinetics = None, ) entry( - index = 309, - label = "Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd)", + index = 738, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {7,S} +1 *2 S u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 +4 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 310, - label = "Cs_H_out_H/Cd/C/Cb", + index = 739, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C", group = """ -1 Cd u0 {2,S} {3,D} {4,S} -2 *2 Cs u0 {1,S} {5,S} {6,S} -3 C u0 {1,D} {7,S} {8,S} -4 R u0 {1,S} -5 *3 H u0 {2,S} -6 H u0 {2,S} -7 Cb u0 {3,S} -8 R u0 {3,S} +1 *2 S u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 R!H u1 +4 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 311, - label = "Cs_H_out_H/AromDe", + index = 740, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *2 S u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 312, - label = "R4H_DSD_fulvene", + index = 741, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-3R!H-R", + group = +""" +1 *2 S u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 C u1 r0 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C u0 r0 {1,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 742, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-4C-R", + group = +""" +1 *2 S u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 {5,[S,D,T,B,Q]} +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 743, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_3R!H->C", + group = +""" +1 *2 S u0 {2,S} {4,[S,D,T,B,Q]} +2 *3 H u0 {1,S} +3 *1 C u1 +4 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 744, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_N-3R!H->C", + group = +""" +1 *2 S u0 r0 {2,S} {4,S} +2 *3 H u0 r0 {1,S} +3 *1 O u1 r0 +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 745, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_N-4R!H->C", group = """ -1 *1 R!H u1 {2,D} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} {7,S} -4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} -6 Cd u0 {1,S} {7,D} -7 Cd u0 {3,S} {6,D} +1 *2 S u0 r0 {2,S} {4,S} +2 *3 H u0 {1,S} +3 *1 R!H u1 r0 +4 [S,N,P,Si,F,I,Br,Cl,O] u0 r0 {1,S} """, kinetics = None, ) tree( """ -L1: RnH - L2: R2Hall - L3: R2H - L4: R2H_S - L5: R2H_S_cy3 - L5: R2H_S_cy4 - L5: R2H_S_cy5 - L6: R2H_S_cys2_5_7 - L4: R2H_D - L4: R2H_B - L2: R3Hall - L3: R3HJ - L3: R3H - L4: R3H_SR - L5: R3H_SS - L6: R3H_SS_12cy3 - L6: R3H_SS_23cy3 - L6: R3H_SS_13cy4 - L6: R3H_SS_12cy4 - L6: R3H_SS_23cy4 - L6: R3H_SS_13cy5 - L6: R3H_SS_12cy5 - L6: R3H_SS_23cy5 - L6: R3H_SS_2Cd - L6: R3H_SS_O - L6: R3H_SS_Cs - L6: R3H_SS_S - L5: R3H_SD - L5: R3H_ST - L5: R3H_SB - L4: R3H_MS - L5: R3H_DS - L6: R3H_DS_benzofulvenyl - L5: R3H_TS - L5: R3H_BS - L4: R3H_BB - L2: R4Hall - L3: R4HJ_1 - L3: R4HJ_2 - L3: R4H - L4: R4H_RSR - L5: R4H_RSS - L6: R4H_SSS - L7: R4H_SS(Cd)S - L7: R4H_S(Cd)SS - L7: R4H_SSS_SCs - L7: R4H_SSS_CsS - L7: R4H_SSS_OCs - L8: R4H_SSS_O(Cs)Cs - L9: R4H_SSS_O(Cs)CsCs - L6: R4H_DSS - L6: R4H_TSS - L6: R4H_BSS - L5: R4H_RSD - L6: R4H_SSD - L6: R4H_DSD - L7: R4H_DSD_fulvene - L6: R4H_TSD - L6: R4H_BSD - L5: R4H_RST - L6: R4H_SST - L6: R4H_DST - L6: R4H_TST - L6: R4H_BST - L5: R4H_RSB - L6: R4H_SSB - L6: R4H_DSB - L7: R4H_D(S)SB - L8: R4H_DSB_benzofulvenyl - L6: R4H_TSB - L6: R4H_BSB - L4: R4H_SMS - L5: R4H_SDS - L5: R4H_STS - L5: R4H_SBS - L4: R4H_SMM - L5: R4H_SBB - L4: R4H_MMS - L5: R4H_BBS - L4: R4H_BBB - L2: R5Hall - L3: R5HJ_1 - L3: R5HJ_2 - L3: R5HJ_3 - L3: R5H - L4: R5H_RSSR - L5: R5H_SSSR - L6: R5H_SSSS - L7: R5H_CCC - L8: R5H_CCC(Cd) - L8: R5H_C(Cd)CC - L8: R5H_CCC_O - L8: R5H_CC(O2d)CC - L8: R5H_CCC(O2d)C - L8: R5H_CCCC(O2d) - L7: R5H_SSSS_CsCsS - L7: R5H_SSSS_OCC - L8: R5H_SSSS_OCC_C - L9: R5H_SSSS_OCC_CC - L8: R5H_SSSS_OCs(Cs/Cs) - L9: R5H_SSSS_OCs(Cs/Cs/Cs) - L6: R5H_SSSD - L6: R5H_SSST - L6: R5H_SSSB - L5: R5H_DSSR - L6: R5H_DSSS - L6: R5H_DSSD - L6: R5H_DSST - L6: R5H_DSSB - L5: R5H_TSSR - L6: R5H_TSSS - L6: R5H_TSSD - L6: R5H_TSST - L6: R5H_TSSB - L5: R5H_BSSR - L6: R5H_BSSS - L6: R5H_BSSD - L6: R5H_BSST - L6: R5H_BSSB - L4: R5H_RSMS - L5: R5H_SSMS - L6: R5H_SS(D)MS - L5: R5H_DSMS - L5: R5H_TSMS - L5: R5H_BSMS - L4: R5H_SMSR - L5: R5H_SMSS - L5: R5H_SMSD - L5: R5H_SMST - L5: R5H_SMSB - L4: R5H_BBSR - L5: R5H_BBSS - L5: R5H_BBSD - L5: R5H_BBST - L5: R5H_BBSB - L4: R5H_RSBB - L5: R5H_SSBB - L5: R5H_DSBB - L5: R5H_TSBB - L5: R5H_BSBB - L4: R5H_SBBS - L4: R5H_SBBB - L4: R5H_BBBS - L4: R5H_BBBB - L4: R5H_SMMS - L2: R6Hall - L3: R6HJ_1 - L3: R6HJ_2 - L3: R6HJ_3 - L3: R6HJ_4 - L3: R6H - L4: R6H_RSSSR - L5: R6H_SSSSR - L6: R6H_SSSSS - L7: R6H_SSSS(Cd)S - L7: R6H_S(Cd)SSSS - L7: R6H_SSSSS_OO - L8: R6H_SSSSS_OO(Cs/Cs)Cs - L9: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) - L8: R6H_SSSSS_OOCCC(Cs/Cs) - L7: R6H_SSSSS_bicyclopentane - L6: R6H_SSSSD - L6: R6H_SSSST - L6: R6H_SSSSB - L5: R6H_DSSSR - L6: R6H_DSSSS - L6: R6H_DSSSD - L6: R6H_DSSST - L6: R6H_DSSSB - L5: R6H_TSSSR - L6: R6H_TSSSS - L6: R6H_TSSSD - L6: R6H_TSSST - L6: R6H_TSSSB - L5: R6H_BSSSR - L6: R6H_BSSSS - L6: R6H_BSSSD - L6: R6H_BSSST - L6: R6H_BSSSB - L4: R6H_RSSMS - L5: R6H_RS(Cd)SMS - L4: R6H_RSMSR - L4: R6H_SMSSR - L4: R6H_SMSMS - L4: R6H_BBSRS - L4: R6H_BBSSM - L4: R6H_BBSBB - L4: R6H_SBBSR - L4: R6H_RSBBS - L4: R6H_BBBSR - L4: R6H_SBBBS - L4: R6H_RSBBB - L4: R6H_SBBBB - L4: R6H_BBBBS - L4: R6H_BBBBB - L2: R7Hall - L3: R7HJ_1 - L3: R7HJ_2 - L3: R7HJ_3 - L3: R7HJ_4 - L3: R7HJ_5 - L3: R7H - L4: R7H_OOCs4 - L5: R7H_OOCCCC(Cs/Cs) - L4: R7H_SDSDSS - L2: R8Hall - L3: R8H - L4: R8H_SDSDSD -L1: Y_rad_out - L2: O_rad_out - L2: S_rad_out - L2: Cd_rad_out - L3: Cd_rad_out_double - L4: Cd_rad_out_Cd - L5: Cd_rad_out_Cd_Cb - L5: Cd_rad_out_Cd_sec_ring - L3: Cd_rad_out_single - L4: Cd_rad_out_singleH - L4: Cd_rad_out_singleNd - L5: Cd_rad_out_Cs - L4: Cd_rad_out_singleDe - L5: Cd_rad_out_singleDe_Cb - L5: Cd_rad_out_singleDe_Ct - L5: Cd_rad_out_singleDe_Cd - L2: Ct_rad_out - L2: Cb_rad_out - L2: CO_rad_out - L2: CS_rad_out - L2: C_rad_out_single - L3: C_rad_out_2H - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L5: C_rad_out_H/Cyclopentadiene - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/NonDeS - L4: C_rad_out_H/OneDe - L5: C_rad_out_H/(Cd-Cd-Cd-Cd-Cd) - L5: C_rad_out_H/(Cd-Cd-Cd) - L5: C_rad_out_H/Cd - L5: C_rad_out_H/Cb - L5: C_rad_out_H/Ct - L3: C_rad_out_noH - L4: C_rad_out_NonDe - L5: C_rad_out_Cs2 - L6: C_rad_out_Cs2_cy3 - L6: C_rad_out_Cs2_cy4 - L6: C_rad_out_Cs2_cy5 - L5: C_rad_out_NDMustO - L4: C_rad_out_OneDe - L5: C_rad_out_OneDe/Cs - L5: C_rad_out_OneDe/O - L5: C_rad_out_OneDe/S - L4: C_rad_out_TwoDe - L5: C_rad_out_Cd/Cd - L6: C_rad_out_Cd/Cd_cyc5 - L7: C_rad_out_Cd/Cd_cyc5_cyc6 - L5: C_rad_out_Cd/Cb -L1: XH_out - L2: CO_H_out - L2: O_H_out - L2: Ct_H_out - L2: Cb_H_out - L2: S_H_out - L2: Cd_H_out_double - L3: Cd_H_out_doubleC - L4: Cd_H_out_double(Cd-Cd-Cd-Cd) - L2: Cd_H_out_single - L3: Cd_H_out_singleH - L3: Cd_H_out_singleNd - L3: Cd_H_out_singleDe - L4: Cd_H_out_Cb - L4: Cd_H_out_CdCb - L2: Cs_H_out - L3: Cs_H_out_OOH - L4: Cs_H_out_OOH/Cs - L4: Cs_H_out_OOH/H - L3: Cs_H_out_2H - L3: Cs_H_out_noH - L4: Cs_H_out_NonDe - L5: Cs_H_out_Cs2 - L6: Cs_H_out_Cs2_cy3 - L6: Cs_H_out_Cs2_cy4 - L6: Cs_H_out_Cs2_cy5 - L5: Cs_H_out_NDMustO - L4: Cs_H_out_OneDe - L5: Cs_H_out_Ct - L5: Cs_H_out_CO - L5: Cs_H_out_CS - L5: Cs_H_out_Cd - L6: Cs_H_out_(CdCdCd) - L4: Cs_H_out_TwoDe - L5: Cs_H_out_CtCt - L5: Cs_H_out_CdCt - L5: Cs_H_out_CdCd - L5: CPD - L4: Cs_H_out_AromDe - L3: Cs_H_out_1H - L4: Cs_H_out_H/NonDeC - L5: Cs_H_out_H/(NonDeC/Cs) - L6: Cs_H_out_H/(NonDeC/Cs/Cs) - L7: Cs_H_out_H/(NonDeC/Cs/Cs/Cs) - L5: Cs_H_out_H/(NonDeC/O) - L4: Cs_H_out_H/NonDeO - L4: Cs_H_out_H/NonDeS - L4: Cs_H_out_H/OneDe - L5: Cs_H_out_H/Ct - L5: Cs_H_out_H/CO - L5: Cs_H_out_H/CS - L5: Cs_H_out_H/Cd - L6: Cs_H_out_H/(Cd-Cd-Cd) - L7: Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd) - L6: Cs_H_out_H/Cd/C/Cb - L4: Cs_H_out_H/AromDe +L1: Root + L2: Root_1R!H->C + L3: Root_1R!H->C_3R!H->C + L4: Root_1R!H->C_3R!H->C_Ext-1C-R + L5: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C + L6: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing_Ext-4R!H-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-3C-inRing + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_1C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_N-1C-inRing + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-1C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-4R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-5R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing_Ext-6R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_N-3C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-7R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-4R!H-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing_Ext-3C-R + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-6R!H-R + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R + L6: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-4R!H-3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-3C-1C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Ext-1C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Int-6R!H-1C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R_Int-5R!H-1C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-1C-R + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_5R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_N-5R!H-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R_Ext-3C-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_5R!H-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_N-5R!H-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-4R!H-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_N-5R!H-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_5R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_N-Sp-5R!H-3C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_Sp-5R!H-3C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C_Ext-1C-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Ext-3C-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Int-6R!H-3C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-1C-R + L5: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C + L6: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R_Ext-6R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-8R!H-5R!H + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-8R!H-5R!H + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-4R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_N-3C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_1C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-5R!H-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-3C-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-7R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_6R!H->O + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O + L16: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C + L17: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-1C-R + L17: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R + L18: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_Ext-7R!H-R + L18: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_6CS->C + L18: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_N-6CS->C + L16: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_N-4R!H->C + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_N-5R!H->C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Ext-7R!H-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Sp-7R!H-3C + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_N-Sp-7R!H-3C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-3C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-5R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-5R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-4R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R_Ext-7R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_N-6R!H->C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-4R!H-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_Ext-5R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_1C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-6R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_7R!H-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_N-7R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_7R!H-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_N-7R!H-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_N-Sp-5R!H-3C + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_1C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-6R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R_Ext-3C-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_3C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-6R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-3C-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_1C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_N-1C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-6R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-7R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-5R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_1C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-3C-R_Int-7R!H-6R!H + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-5R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_1C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_N-1C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_N-Sp-4R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_Sp-6R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_N-Sp-6R!H-3C + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R_Ext-8R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-7R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_1C-inRing + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_N-1C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-8R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_1C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_N-1C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-5R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-4R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_Ext-9R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_1C-inRing + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_N-1C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Int-6R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H_Ext-1C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H_Int-6R!H-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C_Ext-1C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_Sp-7R!H-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_N-Sp-7R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Sp-7R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_N-Sp-7R!H-3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_6R!H-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing_Ext-6R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_N-1C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-5R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_Ext-6R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_3C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_N-3C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_N-1C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_Sp-7R!H-6R!H + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-7R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-6R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R_Ext-7R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Ext-6R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Sp-6R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_N-Sp-6R!H-3C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_N-Sp-7R!H-3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing_Ext-6R!H-R_Ext-4R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_Sp-6R!H-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_N-Sp-6R!H-3C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Int-7R!H-4R!H + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R_Ext-8R!H-R_Ext-4R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R_Ext-8R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-4R!H-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R_Ext-3C-R + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R_Ext-4R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H_Ext-4R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_N-Sp-5R!H-4R!H + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R_Ext-1C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-Sp-6R!H-3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C_Ext-4R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C_Ext-4R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_4R!H-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-3C-1C + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-3C-1C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R_Ext-3C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-3C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C + L16: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Ext-7R!H-R + L16: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C + L17: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_1C-inRing + L17: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_N-1C-inRing + L16: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-7R!H-3C + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_N-Sp-3C-1C + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_1C-inRing + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_N-1C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Ext-3C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H + L16: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H_Ext-1C-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_N-Sp-6R!H-5R!H + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_N-1C-inRing + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-5R!H-4R!H + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H-3C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_3C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-1C-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Int-7R!H-3C + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-3C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_N-8R!H->C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R_Ext-8R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-3C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C_Ext-1C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_N-7R!H->C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Int-6R!H-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R + L16: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_7R!H->C + L16: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_N-7R!H->C + L15: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-7R!H-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-1C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_N-6R!H->C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_N-Sp-6R!H-5R!H + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-5R!H-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-1C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-6R!H-R_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_N-5R!H->C + L6: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C_Ext-3C-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R_Ext-3C-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-3C-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-1C-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Int-3C-1C + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_4R!H->O + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Ext-1C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C_Ext-1C-R + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Ext-3C-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R + L14: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R_Ext-3C-R + L13: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-3C-R + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_N-Sp-4C-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C_Ext-3C-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-3C-1C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_Sp-5R!H-3C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_N-Sp-5R!H-3C + L6: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Int-6R!H-5R!H + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H_Ext-6R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_3C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_N-3C-inRing + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-6R!H-5R!H + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-5R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_N-Sp-7R!H-6R!H + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_N-3C-inRing + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_Sp-3C-1C + L12: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_N-Sp-3C-1C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-3C-1C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_Sp-4R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_N-Sp-4R!H-3C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_Sp-3C-1C + L11: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_N-Sp-3C-1C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_Sp-4C-3C + L10: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_N-Sp-4C-3C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_N-4R!H->C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C + L9: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C_Int-3C-1C + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_N-Sp-5R!H-3C + L6: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_Sp-3C-1C + L8: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_N-Sp-3C-1C + L7: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_N-4R!H->C + L6: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_Sp-4R!H-3C + L6: Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_N-Sp-4R!H-3C + L4: Root_1R!H->C_3R!H->C_Ext-3C-R + L5: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R + L6: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H + L7: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C + L8: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C + L9: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-5R!H-R + L10: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R + L9: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing + L10: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R_Ext-5R!H-R + L8: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-Sp-4R!H-3C + L7: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C + L8: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_Ext-5R!H-R + L6: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H + L7: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C + L8: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C + L9: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H + L10: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_Int-5C-3C + L10: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C + L12: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C_Ext-3C-R + L11: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_N-Sp-6R!H-5C + L10: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing + L11: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing + L12: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_4R!H-inRing + L12: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing + L13: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_Sp-4R!H-3C + L13: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_N-Sp-4R!H-3C + L11: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_N-5C-inRing + L9: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H + L10: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R + L8: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-5R!H->C + L7: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C + L8: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing + L9: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_Sp-5R!H-4R!H + L9: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_N-Sp-5R!H-4R!H + L8: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_N-4R!H-inRing + L5: Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-3C-R + L5: Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C + L6: Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C + L7: Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_Sp-4C-3C + L7: Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_N-Sp-4C-3C + L6: Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_N-4R!H->C + L5: Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_N-Sp-3C-1C + L4: Root_1R!H->C_3R!H->C_Int-3C-1C_Sp-3C-1C + L4: Root_1R!H->C_3R!H->C_Int-3C-1C_N-Sp-3C-1C + L3: Root_1R!H->C_N-3R!H->C + L4: Root_1R!H->C_N-3R!H->C_Ext-3OS-R + L5: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R + L6: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C + L13: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_4R!H->C + L13: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C + L14: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R + L15: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C + L13: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R + L14: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R + L13: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-7BrClFINOPSSi-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_Sp-5R!H-4C + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_N-Sp-5R!H-4C + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R + L13: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R_Ext-6O-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-6O-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_N-Sp-6R!H-1C + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_4R!H->C + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C_Ext-5R!H-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_N-6R!H->C + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-4C-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-5R!H-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-6R!H-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R + L13: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_7R!H->O + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-7R!H->O + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-6R!H-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_7R!H->C + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-7R!H->C + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_7R!H->C + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_N-7R!H->C + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R_Ext-6R!H-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_4R!H->C + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_N-4R!H->C + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R_Ext-1C-R + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-5R!H-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-8R!H-R_Ext-1C-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_9R!H->O + L12: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_N-9R!H->O + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_9R!H->C + L11: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_N-9R!H->C + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_6R!H->O + L10: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_N-6R!H->O + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_6R!H->O + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_N-6R!H->O + L6: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H_Ext-1C-R + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_N-Sp-5R!H-4R!H + L5: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C + L6: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-1C-R + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-5R!H-R + L5: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C + L6: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->O + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->O + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R + L9: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Sp-6R!H-5R!H + L8: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_5R!H->C + L7: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_N-5R!H->C + L6: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_3OS->O + L6: Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_N-3OS->O + L4: Root_1R!H->C_N-3R!H->C_3OS->O + L5: Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R + L6: Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R_Ext-4R!H-R + L4: Root_1R!H->C_N-3R!H->C_N-3OS->O + L2: Root_N-1R!H->C + L3: Root_N-1R!H->C_1BrClFINOPSSi->O + L4: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R + L5: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C + L6: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R_Ext-3R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-5R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-4C-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-6R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Sp-5R!H-3R!H + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_N-Sp-5R!H-3R!H + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R_Ext-3R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R_Ext-3R!H-R + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C_Ext-3R!H-R + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_N-Sp-6R!H-4C + L6: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-4C-R + L6: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-3R!H-R + L6: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-5R!H-R + L5: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C + L6: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R + L12: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C + L13: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R + L14: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R_Ext-5R!H-R + L12: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C + L13: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R + L14: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R + L13: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R + L12: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R_Ext-5R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_N-Sp-6C-3R!H + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R_Ext-6BrClFINOPSSi-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C_Ext-5R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_N-6R!H->C + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R + L12: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O + L12: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O_Ext-7O-R + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_N-7R!H->O + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-6R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_7R!H->C + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_N-7R!H->C + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-7R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_7R!H->C + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_N-7R!H->C + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R_Ext-6R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-5R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R_Ext-3R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_9R!H->O + L11: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_N-9R!H->O + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_9R!H->C + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_N-9R!H->C + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O_Ext-6R!H-R_Ext-3R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R_Ext-3R!H-R + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + L6: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R + L10: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_Ext-5R!H-R + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C + L8: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_6R!H->C + L9: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_N-6R!H->C + L7: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_N-5R!H->C + L4: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R + L5: Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R_Ext-4R!H-R + L3: Root_N-1R!H->C_N-1BrClFINOPSSi->O + L4: Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R + L5: Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C + L6: Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R + L7: Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-3R!H-R + L7: Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-4C-R + L6: Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_3R!H->C + L6: Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_N-3R!H->C + L5: Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_N-4R!H->C +""" +) + +forbidden( + label = "H_mig_7_membered_ring_3_4", + group = +""" +1 R!H u0 {2,S} {7,S} +2 R!H u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} {9,S} +4 R!H u0 {3,S} {5,S} +5 R!H u0 {4,S} {6,S} +6 R!H u0 {5,S} {7,S} +7 R!H u0 {1,S} {6,S} {8,S} +8 *1 R!H u1 {7,S} +9 *3 H u0 {3,S} +""", + shortDesc = """""", + longDesc = """ + +""", ) forbidden( @@ -4895,9 +12453,9 @@ 7 *2 Cb u0 {4,B} {5,B} {8,S} 8 *3 H u0 {7,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 1. """, @@ -4916,9 +12474,9 @@ 7 *1 R!H u1 {1,[S,D,T]} 8 *3 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 2. """, @@ -4937,9 +12495,9 @@ 7 *1 R!H u1 {1,[S,D,T]} 8 *3 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 3. """, @@ -4959,9 +12517,9 @@ 8 Cb u0 {5,B} {6,B} 9 *3 H u0 {7,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 1. """, @@ -4981,9 +12539,9 @@ 8 *3 H u0 {2,S} 9 *1 R!H u1 {7,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 2. """, @@ -5003,9 +12561,9 @@ 8 *3 H u0 {2,S} 9 *1 R!H u1 {7,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 3. """, @@ -5026,9 +12584,9 @@ 9 *3 H u0 {7,S} 10 *1 R!H u1 {3,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 1. """, @@ -5049,9 +12607,9 @@ 9 *3 H u0 {2,S} 10 *1 R!H u1 {8,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 2. """, @@ -5072,9 +12630,9 @@ 9 *3 H u0 {2,S} 10 *1 R!H u1 {8,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position because the TS would be far too strained. Resonance form 3. """, @@ -5093,9 +12651,9 @@ 7 *1 R!H u1 {1,D} 8 *3 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical double-bonded to a 6-membered ring from abstracting an H the para position """, ) @@ -5113,9 +12671,9 @@ 7 Cb u0 {4,B} {5,B} 8 *3 H u0 {5,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 1. """, @@ -5134,9 +12692,9 @@ 7 *1 R!H u1 {1,[S,D,T]} 8 *3 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 2. """, @@ -5155,9 +12713,9 @@ 7 *1 R!H u1 {1,[S,D,T]} 8 *3 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 3. """, @@ -5177,9 +12735,9 @@ 8 Cb u0 {5,B} {6,B} 9 *3 H u0 {6,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 1. """, @@ -5199,9 +12757,9 @@ 8 *3 H u0 {2,S} 9 *1 R!H u1 {7,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 2. """, @@ -5221,9 +12779,9 @@ 8 *3 H u0 {2,S} 9 *1 R!H u1 {7,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 3. """, @@ -5244,9 +12802,9 @@ 9 *3 H u0 {6,S} 10 *1 R!H u1 {3,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 1. """, @@ -5267,9 +12825,9 @@ 9 *3 H u0 {2,S} 10 *1 R!H u1 {8,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 2. """, @@ -5290,9 +12848,9 @@ 9 *3 H u0 {2,S} 10 *1 R!H u1 {8,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position because the TS would be far too strained. Resonance form 3. """, @@ -5312,9 +12870,9 @@ 8 *6 C u0 {1,S} {6,D} 9 *3 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5333,9 +12891,9 @@ 8 *6 C u0 {1,S} {6,D} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5354,9 +12912,9 @@ 8 C u0 {1,S} {6,D} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5374,9 +12932,9 @@ 7 C u0 {2,S} {6,S} 8 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5394,9 +12952,9 @@ 7 *1 C u1 {2,S} {6,S} 8 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5414,9 +12972,9 @@ 7 C u0 {2,S} {4,S} 8 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5434,9 +12992,9 @@ 7 *4 C u0 {2,S} {6,S} 8 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5454,9 +13012,9 @@ 7 *4 C u0 {2,S} {4,S} 8 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5474,9 +13032,9 @@ 7 *1 C u1 {2,S} {6,S} 8 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5494,9 +13052,9 @@ 7 C u0 {2,S} {6,S} 8 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5513,9 +13071,9 @@ 6 *1 C u1 {1,S} 7 *3 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Prevents the fulvene + H radical with radical site on the tail from abstracting an H from the far edge of the ring """, @@ -5533,9 +13091,9 @@ 6 C u0 {4,D} {5,S} 7 *3 H u0 {1,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Prevents the fulvene + H radical with radical site on the ring-edge from abstracting an H from the end of the tail """, @@ -5555,9 +13113,9 @@ 8 C u0 {4,S} {6,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5576,9 +13134,9 @@ 8 C u0 {6,S} {7,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5597,9 +13155,9 @@ 8 C u0 {4,S} {6,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5618,9 +13176,9 @@ 8 C u0 {4,S} {6,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5639,9 +13197,9 @@ 8 C u0 {6,S} {7,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5660,9 +13218,9 @@ 8 C u0 {4,S} {6,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5681,9 +13239,9 @@ 8 C u0 {2,S} {7,S} 9 *3 H u0 {7,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5702,9 +13260,9 @@ 8 C u0 {4,S} {6,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5723,9 +13281,9 @@ 8 *4 C u0 {4,S} {6,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5744,9 +13302,9 @@ 8 *4 C u0 {6,S} {7,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5765,9 +13323,9 @@ 8 *4 C u0 {4,S} {6,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5786,9 +13344,9 @@ 8 *1 C u1 {6,S} {7,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5807,9 +13365,9 @@ 8 *1 C u1 {6,S} {7,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5828,9 +13386,9 @@ 8 *1 C u1 {6,S} {7,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5849,9 +13407,9 @@ 8 *1 C u1 {6,S} {7,S} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5871,9 +13429,9 @@ 9 C u0 {2,S} {8,S} 10 *3 H u0 {7,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5893,9 +13451,9 @@ 9 C u0 {2,S} {8,S} 10 *3 H u0 {5,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5915,9 +13473,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5937,9 +13495,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5959,9 +13517,9 @@ 9 C u0 {2,S} {8,S} 10 *3 H u0 {6,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5981,9 +13539,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6003,9 +13561,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6025,9 +13583,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6047,9 +13605,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6069,9 +13627,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6091,9 +13649,9 @@ 9 C u0 {2,S} {8,S} 10 *3 H u0 {6,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6113,9 +13671,9 @@ 9 *4 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6135,9 +13693,9 @@ 9 *4 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6157,9 +13715,9 @@ 9 *4 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6179,9 +13737,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6201,9 +13759,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6223,9 +13781,9 @@ 9 *1 C u1 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6245,9 +13803,9 @@ 9 *1 C u1 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6267,9 +13825,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6289,9 +13847,9 @@ 9 C u0 {6,S} {7,S} 10 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6312,9 +13870,9 @@ 10 C u0 {6,S} {9,S} 11 *3 H u0 {7,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6335,9 +13893,9 @@ 10 C u0 {6,S} {9,S} 11 *3 H u0 {8,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6358,9 +13916,9 @@ 10 C u0 {6,S} {9,S} 11 *3 H u0 {8,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6381,9 +13939,9 @@ 10 C u0 {6,S} {9,S} 11 *3 H u0 {8,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6404,9 +13962,9 @@ 10 C u0 {6,S} {9,S} 11 *3 H u0 {8,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6427,30 +13985,10 @@ 10 C u0 {6,S} {9,S} 11 *3 H u0 {8,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" - -""", -) - -forbidden( - label = "H_mig_7_membered_ring_3_4", - group = """ -1 R!H u0 {2,S} {7,S} -2 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} {9,S} -4 R!H u0 {3,S} {5,S} -5 R!H u0 {4,S} {6,S} -6 R!H u0 {5,S} {7,S} -7 R!H u0 {1,S} {6,S} {8,S} -8 *1 R!H u1 {7,S} -9 *3 H u0 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" """, ) + diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index a25156f4e0..9662a6ca8a 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -2,203 +2,11197 @@ # encoding: utf-8 name = "intra_H_migration/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(4.25145e-05,'s^-1'), n=4.97977, w0=(415622,'J/mol'), E0=(106413,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21432815102021585, var=39.56664122544905, Tref=1000.0, N=862, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 862 training reactions at node Root + Total Standard Deviation in ln(k): 13.148701539483868"""), + rank = 11, + shortDesc = """BM rule fitted to 862 training reactions at node Root +Total Standard Deviation in ln(k): 13.148701539483868""", + longDesc = +""" +BM rule fitted to 862 training reactions at node Root +Total Standard Deviation in ln(k): 13.148701539483868 +""", +) + +entry( + index = 2, + label = "Root_1R!H->C", + kinetics = ArrheniusBM(A=(0.00544243,'s^-1'), n=4.41428, w0=(413604,'J/mol'), E0=(121129,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19181177833768806, var=41.20334165758929, Tref=1000.0, N=765, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 765 training reactions at node Root_1R!H->C + Total Standard Deviation in ln(k): 13.350299351591545"""), + rank = 11, + shortDesc = """BM rule fitted to 765 training reactions at node Root_1R!H->C +Total Standard Deviation in ln(k): 13.350299351591545""", + longDesc = +""" +BM rule fitted to 765 training reactions at node Root_1R!H->C +Total Standard Deviation in ln(k): 13.350299351591545 +""", +) + +entry( + index = 3, + label = "Root_N-1R!H->C", + kinetics = ArrheniusBM(A=(1.55802e-19,'s^-1'), n=8.98724, w0=(431536,'J/mol'), E0=(21750.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.787917064006013, var=19.679491407441827, Tref=1000.0, N=97, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 97 training reactions at node Root_N-1R!H->C + Total Standard Deviation in ln(k): 10.87301122241373"""), + rank = 11, + shortDesc = """BM rule fitted to 97 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 10.87301122241373""", + longDesc = +""" +BM rule fitted to 97 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 10.87301122241373 +""", +) + +entry( + index = 4, + label = "Root_1R!H->C_3R!H->C", + kinetics = ArrheniusBM(A=(0.143167,'s^-1'), n=3.9709, w0=(411000,'J/mol'), E0=(140281,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13512712213405362, var=26.648423274605882, Tref=1000.0, N=670, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C',), comment="""BM rule fitted to 670 training reactions at node Root_1R!H->C_3R!H->C + Total Standard Deviation in ln(k): 10.688381019027446"""), + rank = 11, + shortDesc = """BM rule fitted to 670 training reactions at node Root_1R!H->C_3R!H->C +Total Standard Deviation in ln(k): 10.688381019027446""", + longDesc = +""" +BM rule fitted to 670 training reactions at node Root_1R!H->C_3R!H->C +Total Standard Deviation in ln(k): 10.688381019027446 +""", +) + +entry( + index = 5, + label = "Root_1R!H->C_N-3R!H->C", + kinetics = ArrheniusBM(A=(3.01707e-18,'s^-1'), n=9.01743, w0=(431968,'J/mol'), E0=(23905.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12286491620956684, var=25.12180889800668, Tref=1000.0, N=95, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C',), comment="""BM rule fitted to 95 training reactions at node Root_1R!H->C_N-3R!H->C + Total Standard Deviation in ln(k): 10.356770990822797"""), + rank = 11, + shortDesc = """BM rule fitted to 95 training reactions at node Root_1R!H->C_N-3R!H->C +Total Standard Deviation in ln(k): 10.356770990822797""", + longDesc = +""" +BM rule fitted to 95 training reactions at node Root_1R!H->C_N-3R!H->C +Total Standard Deviation in ln(k): 10.356770990822797 +""", +) + +entry( + index = 6, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O", + kinetics = ArrheniusBM(A=(10959.3,'s^-1'), n=1.97729, w0=(435000,'J/mol'), E0=(75472.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04174250582034565, var=8.597875713059503, Tref=1000.0, N=89, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O',), comment="""BM rule fitted to 89 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O + Total Standard Deviation in ln(k): 5.983191824383614"""), + rank = 11, + shortDesc = """BM rule fitted to 89 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O +Total Standard Deviation in ln(k): 5.983191824383614""", + longDesc = +""" +BM rule fitted to 89 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O +Total Standard Deviation in ln(k): 5.983191824383614 +""", +) + +entry( + index = 7, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O", + kinetics = ArrheniusBM(A=(1.09287e-41,'s^-1'), n=15.6473, w0=(393000,'J/mol'), E0=(-24447.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.9257407284152066, var=38.61636083817381, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O + Total Standard Deviation in ln(k): 22.321507664716677"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O +Total Standard Deviation in ln(k): 22.321507664716677""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O +Total Standard Deviation in ln(k): 22.321507664716677 +""", +) + +entry( + index = 8, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00686643,'s^-1'), n=4.33388, w0=(411000,'J/mol'), E0=(136428,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15528758359569905, var=28.51235521514562, Tref=1000.0, N=603, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R',), comment="""BM rule fitted to 603 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 11.094846027767675"""), + rank = 11, + shortDesc = """BM rule fitted to 603 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.094846027767675""", + longDesc = +""" +BM rule fitted to 603 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.094846027767675 +""", +) + +entry( + index = 9, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.7867e+06,'s^-1'), n=1.99263, w0=(411000,'J/mol'), E0=(164407,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005353748031173918, var=18.08530830259281, Tref=1000.0, N=43, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R',), comment="""BM rule fitted to 43 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R + Total Standard Deviation in ln(k): 8.538953375233456"""), + rank = 11, + shortDesc = """BM rule fitted to 43 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 8.538953375233456""", + longDesc = +""" +BM rule fitted to 43 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 8.538953375233456 +""", +) + +entry( + index = 10, + label = "Root_1R!H->C_3R!H->C_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(8.3788e+10,'s^-1'), n=0.684982, w0=(411000,'J/mol'), E0=(171129,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0015738850846012977, var=1.3108540684772003, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 2.2992265052645076"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 2.2992265052645076""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 2.2992265052645076 +""", +) + +entry( + index = 11, + label = "Root_1R!H->C_3R!H->C_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(7.28e+10,'s^-1'), n=0.86, w0=(411000,'J/mol'), E0=(191198,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.551115123126669e-17, var=3.654028364887016e-29, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 1.2257810047050068e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 1.2257810047050068e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 1.2257810047050068e-14 +""", +) + +entry( + index = 12, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R", + kinetics = ArrheniusBM(A=(7.03796e-17,'s^-1'), n=8.56155, w0=(432333,'J/mol'), E0=(-7166.74,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.129752256494507, var=29.32236087340685, Tref=1000.0, N=90, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R',), comment="""BM rule fitted to 90 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R + Total Standard Deviation in ln(k): 11.18167629021819"""), + rank = 11, + shortDesc = """BM rule fitted to 90 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R +Total Standard Deviation in ln(k): 11.18167629021819""", + longDesc = +""" +BM rule fitted to 90 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R +Total Standard Deviation in ln(k): 11.18167629021819 +""", +) + +entry( + index = 13, + label = "Root_1R!H->C_N-3R!H->C_3OS->O", + kinetics = ArrheniusBM(A=(1.46272e+08,'s^-1'), n=1.39547, w0=(435000,'J/mol'), E0=(116040,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02715714579105423, var=1.8575455551106437, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_3OS->O',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O + Total Standard Deviation in ln(k): 2.8005236159836646"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O +Total Standard Deviation in ln(k): 2.8005236159836646""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O +Total Standard Deviation in ln(k): 2.8005236159836646 +""", +) + +entry( + index = 14, + label = "Root_1R!H->C_N-3R!H->C_N-3OS->O", + kinetics = ArrheniusBM(A=(0.04604,'s^-1'), n=4.54588, w0=(387000,'J/mol'), E0=(101154,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_N-3OS->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_N-3OS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_N-3OS->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_N-3OS->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R", + kinetics = ArrheniusBM(A=(4344.72,'s^-1'), n=2.06621, w0=(435000,'J/mol'), E0=(72457.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05044019530503273, var=9.046636804175513, Tref=1000.0, N=85, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R',), comment="""BM rule fitted to 85 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R + Total Standard Deviation in ln(k): 6.15650166308842"""), + rank = 11, + shortDesc = """BM rule fitted to 85 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R +Total Standard Deviation in ln(k): 6.15650166308842""", + longDesc = +""" +BM rule fitted to 85 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R +Total Standard Deviation in ln(k): 6.15650166308842 +""", +) + +entry( + index = 16, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(50615.2,'s^-1'), n=2.28121, w0=(435000,'J/mol'), E0=(111596,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006932387477473163, var=1.9398429045608188, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R + Total Standard Deviation in ln(k): 2.809577856801361"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R +Total Standard Deviation in ln(k): 2.809577856801361""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R +Total Standard Deviation in ln(k): 2.809577856801361 +""", +) + +entry( + index = 17, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R", + kinetics = ArrheniusBM(A=(3.52977e-49,'s^-1'), n=17.7948, w0=(393857,'J/mol'), E0=(-101564,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.559649300485118, var=84.51634761779366, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R + Total Standard Deviation in ln(k): 37.42417921057418"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R +Total Standard Deviation in ln(k): 37.42417921057418""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R +Total Standard Deviation in ln(k): 37.42417921057418 +""", +) + +entry( + index = 18, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C", + kinetics = ArrheniusBM(A=(1.19057e+14,'s^-1'), n=-0.2672, w0=(411000,'J/mol'), E0=(200499,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09094965678133479, var=68.11160492995258, Tref=1000.0, N=81, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C',), comment="""BM rule fitted to 81 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C + Total Standard Deviation in ln(k): 16.77354624294285"""), + rank = 11, + shortDesc = """BM rule fitted to 81 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C +Total Standard Deviation in ln(k): 16.77354624294285""", + longDesc = +""" +BM rule fitted to 81 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C +Total Standard Deviation in ln(k): 16.77354624294285 +""", +) + +entry( + index = 19, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C", + kinetics = ArrheniusBM(A=(0.00862346,'s^-1'), n=4.26778, w0=(411000,'J/mol'), E0=(131109,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15019366064049383, var=20.499502769028407, Tref=1000.0, N=522, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C',), comment="""BM rule fitted to 522 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C + Total Standard Deviation in ln(k): 9.454085038882708"""), + rank = 11, + shortDesc = """BM rule fitted to 522 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C +Total Standard Deviation in ln(k): 9.454085038882708""", + longDesc = +""" +BM rule fitted to 522 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C +Total Standard Deviation in ln(k): 9.454085038882708 +""", +) + +entry( + index = 20, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.26954e+07,'s^-1'), n=1.82965, w0=(411000,'J/mol'), E0=(163716,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.032840065764219266, var=20.66058973659783, Tref=1000.0, N=32, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R',), comment="""BM rule fitted to 32 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 9.194819798285515"""), + rank = 11, + shortDesc = """BM rule fitted to 32 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 9.194819798285515""", + longDesc = +""" +BM rule fitted to 32 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 9.194819798285515 +""", +) + +entry( + index = 21, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.59662e+09,'s^-1'), n=1.17902, w0=(411000,'J/mol'), E0=(157736,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.3933273817247035e-17, var=1.0687721058500719, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 2.0725238866768882"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.0725238866768882""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.0725238866768882 +""", +) + +entry( + index = 22, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(1.79996e-71,'s^-1'), n=24.8066, w0=(411000,'J/mol'), E0=(-9454.93,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7441027904703117, var=4.602190881577467, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 6.1703065290565755"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 6.1703065290565755""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 6.1703065290565755 +""", +) + +entry( + index = 23, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(2.3886e+11,'s^-1'), n=0.75539, w0=(411000,'J/mol'), E0=(188292,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.602528453014257e-15, var=1.218978277340342, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 2.213374858889017"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 2.213374858889017""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 2.213374858889017 +""", +) + +entry( + index = 24, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.47208e+19,'s^-1'), n=-2.14564, w0=(433105,'J/mol'), E0=(74584,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4992250364654204, var=25.11672755685504, Tref=1000.0, N=76, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R',), comment="""BM rule fitted to 76 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.301383180640325"""), + rank = 11, + shortDesc = """BM rule fitted to 76 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.301383180640325""", + longDesc = +""" +BM rule fitted to 76 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.301383180640325 +""", +) + +entry( + index = 25, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C", + kinetics = ArrheniusBM(A=(6.22169e+07,'s^-1'), n=1.76577, w0=(423000,'J/mol'), E0=(87360,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.6998460535639754, var=83.34093790109623, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C + Total Standard Deviation in ln(k): 32.62269996048423"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C +Total Standard Deviation in ln(k): 32.62269996048423""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C +Total Standard Deviation in ln(k): 32.62269996048423 +""", +) + +entry( + index = 26, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(13101,'s^-1'), n=2.87145, w0=(430200,'J/mol'), E0=(130341,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9341603390832344, var=4.142281564393902, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C + Total Standard Deviation in ln(k): 6.427292805146317"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C +Total Standard Deviation in ln(k): 6.427292805146317""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C +Total Standard Deviation in ln(k): 6.427292805146317 +""", +) + +entry( + index = 27, + label = "Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.5014e+08,'s^-1'), n=1.3956, w0=(435000,'J/mol'), E0=(114482,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.015297806311563496, var=2.3143208481388196, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R + Total Standard Deviation in ln(k): 3.0882185333035532"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R +Total Standard Deviation in ln(k): 3.0882185333035532""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R +Total Standard Deviation in ln(k): 3.0882185333035532 +""", +) + +entry( + index = 28, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C", + kinetics = ArrheniusBM(A=(41.8354,'s^-1'), n=2.73124, w0=(435000,'J/mol'), E0=(74012.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02338346427812497, var=10.463304155975436, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C',), comment="""BM rule fitted to 26 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C + Total Standard Deviation in ln(k): 6.543475195689604"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 6.543475195689604""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 6.543475195689604 +""", +) + +entry( + index = 29, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(3477.18,'s^-1'), n=2.08279, w0=(435000,'J/mol'), E0=(71241.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06265474991964914, var=9.148080459448344, Tref=1000.0, N=59, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C',), comment="""BM rule fitted to 59 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C + Total Standard Deviation in ln(k): 6.220904383333134"""), + rank = 11, + shortDesc = """BM rule fitted to 59 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C +Total Standard Deviation in ln(k): 6.220904383333134""", + longDesc = +""" +BM rule fitted to 59 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C +Total Standard Deviation in ln(k): 6.220904383333134 +""", +) + +entry( + index = 30, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2968.69,'s^-1'), n=2.48894, w0=(435000,'J/mol'), E0=(106342,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-3R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 31, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C", + kinetics = ArrheniusBM(A=(1.47046e-07,'s^-1'), n=5.47513, w0=(395000,'J/mol'), E0=(14372,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0885066496339222, var=14.957632269250416, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C + Total Standard Deviation in ln(k): 7.975711130915847"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C +Total Standard Deviation in ln(k): 7.975711130915847""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C +Total Standard Deviation in ln(k): 7.975711130915847 +""", +) + +entry( + index = 32, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.000821,'s^-1'), n=4.56, w0=(387000,'J/mol'), E0=(114695,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 33, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing", + kinetics = ArrheniusBM(A=(6.12789e+13,'s^-1'), n=-0.0233004, w0=(411000,'J/mol'), E0=(218999,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06613308070251134, var=109.63801272433597, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing',), comment="""BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing + Total Standard Deviation in ln(k): 21.157378038502948"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing +Total Standard Deviation in ln(k): 21.157378038502948""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing +Total Standard Deviation in ln(k): 21.157378038502948 +""", +) + +entry( + index = 34, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing", + kinetics = ArrheniusBM(A=(1.52414e+17,'s^-1'), n=-1.25999, w0=(411000,'J/mol'), E0=(198067,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1787936828372538, var=53.959512629471064, Tref=1000.0, N=55, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing',), comment="""BM rule fitted to 55 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing + Total Standard Deviation in ln(k): 15.175440673006"""), + rank = 11, + shortDesc = """BM rule fitted to 55 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing +Total Standard Deviation in ln(k): 15.175440673006""", + longDesc = +""" +BM rule fitted to 55 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing +Total Standard Deviation in ln(k): 15.175440673006 +""", +) + +entry( + index = 35, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.83482e-15,'s^-1'), n=7.90899, w0=(411000,'J/mol'), E0=(99058.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3325463704723599, var=25.381276256894505, Tref=1000.0, N=314, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R',), comment="""BM rule fitted to 314 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R + Total Standard Deviation in ln(k): 10.935365589856127"""), + rank = 11, + shortDesc = """BM rule fitted to 314 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 10.935365589856127""", + longDesc = +""" +BM rule fitted to 314 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 10.935365589856127 +""", +) + +entry( + index = 36, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.62793e-58,'s^-1'), n=20.5689, w0=(411000,'J/mol'), E0=(15016.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0663388962484346, var=8.80857322127193, Tref=1000.0, N=58, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R',), comment="""BM rule fitted to 58 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R + Total Standard Deviation in ln(k): 8.629144926462518"""), + rank = 11, + shortDesc = """BM rule fitted to 58 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R +Total Standard Deviation in ln(k): 8.629144926462518""", + longDesc = +""" +BM rule fitted to 58 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R +Total Standard Deviation in ln(k): 8.629144926462518 +""", +) + +entry( + index = 37, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(18219,'s^-1'), n=2.54712, w0=(411000,'J/mol'), E0=(156173,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05166323954251763, var=10.800499646654425, Tref=1000.0, N=47, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R',), comment="""BM rule fitted to 47 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R + Total Standard Deviation in ln(k): 6.718191272620372"""), + rank = 11, + shortDesc = """BM rule fitted to 47 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R +Total Standard Deviation in ln(k): 6.718191272620372""", + longDesc = +""" +BM rule fitted to 47 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R +Total Standard Deviation in ln(k): 6.718191272620372 +""", +) + +entry( + index = 38, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C", + kinetics = ArrheniusBM(A=(8.62172e+09,'s^-1'), n=0.964164, w0=(411000,'J/mol'), E0=(173100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.003575086783767702, var=0.7720476219031678, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C + Total Standard Deviation in ln(k): 1.7704679745356886"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C +Total Standard Deviation in ln(k): 1.7704679745356886""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C +Total Standard Deviation in ln(k): 1.7704679745356886 +""", +) + +entry( + index = 39, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(7.80277e+09,'s^-1'), n=0.776445, w0=(411000,'J/mol'), E0=(164615,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0011423590601642357, var=15.397173566340884, Tref=1000.0, N=94, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_Sp-4R!H-3C',), comment="""BM rule fitted to 94 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_Sp-4R!H-3C + Total Standard Deviation in ln(k): 7.869296802209575"""), + rank = 11, + shortDesc = """BM rule fitted to 94 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_Sp-4R!H-3C +Total Standard Deviation in ln(k): 7.869296802209575""", + longDesc = +""" +BM rule fitted to 94 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_Sp-4R!H-3C +Total Standard Deviation in ln(k): 7.869296802209575 +""", +) + +entry( + index = 40, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(337487,'s^-1'), n=2.17101, w0=(411000,'J/mol'), E0=(194138,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.0182159112448714e-14, var=0.8208346155989246, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_N-Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 1.816288448464323"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 1.816288448464323""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-4R!H-3C_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 1.816288448464323 +""", +) + +entry( + index = 41, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(7.95615e+15,'s^-1'), n=-0.647981, w0=(411000,'J/mol'), E0=(194197,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1958115700760942, var=37.72424393781524, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H',), comment="""BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 12.80508476064793"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 12.80508476064793""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 12.80508476064793 +""", +) + +entry( + index = 42, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(0.0923158,'s^-1'), n=4.1167, w0=(411000,'J/mol'), E0=(135308,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0912666761443932, var=10.576813379525337, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 6.749115307330298"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 6.749115307330298""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 6.749115307330298 +""", +) + +entry( + index = 43, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C", + kinetics = ArrheniusBM(A=(5.48449e-73,'s^-1'), n=25.2307, w0=(411000,'J/mol'), E0=(-13672.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.0901372678008014, var=10.773821069160885, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C + Total Standard Deviation in ln(k): 11.831843218222351"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C +Total Standard Deviation in ln(k): 11.831843218222351""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C +Total Standard Deviation in ln(k): 11.831843218222351 +""", +) + +entry( + index = 44, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(2.12549e+13,'s^-1'), n=0.0400144, w0=(411000,'J/mol'), E0=(173575,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.262406225749307e-14, var=1.5220551232684387, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_N-4R!H->C + Total Standard Deviation in ln(k): 2.4732737038660777"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_N-4R!H->C +Total Standard Deviation in ln(k): 2.4732737038660777""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_N-4R!H->C +Total Standard Deviation in ln(k): 2.4732737038660777 +""", +) + +entry( + index = 45, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O", + kinetics = ArrheniusBM(A=(4.44628e+07,'s^-1'), n=1.10889, w0=(435000,'J/mol'), E0=(70199.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0016081837802506874, var=7.799555716157679, Tref=1000.0, N=73, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O',), comment="""BM rule fitted to 73 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O + Total Standard Deviation in ln(k): 5.602801573712938"""), + rank = 11, + shortDesc = """BM rule fitted to 73 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O +Total Standard Deviation in ln(k): 5.602801573712938""", + longDesc = +""" +BM rule fitted to 73 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O +Total Standard Deviation in ln(k): 5.602801573712938 +""", +) + +entry( + index = 46, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O", + kinetics = ArrheniusBM(A=(2.74749e+14,'s^-1'), n=-0.505079, w0=(387000,'J/mol'), E0=(46307.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.017457238679144456, var=3.030893134222422, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O + Total Standard Deviation in ln(k): 3.533998014512884"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O +Total Standard Deviation in ln(k): 3.533998014512884""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O +Total Standard Deviation in ln(k): 3.533998014512884 +""", +) + +entry( + index = 47, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.463797,'s^-1'), n=3.74479, w0=(435000,'J/mol'), E0=(97605.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0722299650169795, var=0.07646985824375013, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 0.7358554027762921"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 0.7358554027762921""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 0.7358554027762921 +""", +) + +entry( + index = 48, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.03263e+10,'s^-1'), n=0.912963, w0=(435000,'J/mol'), E0=(141237,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00639357383853101, var=0.40695750592651153, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 1.2949493364165294"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 1.2949493364165294""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 1.2949493364165294 +""", +) + +entry( + index = 49, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_3OS->O", + kinetics = ArrheniusBM(A=(1.57e+08,'s^-1'), n=1.45, w0=(435000,'J/mol'), E0=(143229,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_3OS->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_3OS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_3OS->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_3OS->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 50, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_N-3OS->O", + kinetics = ArrheniusBM(A=(3.33142e-06,'s^-1'), n=5.68654, w0=(387000,'J/mol'), E0=(104258,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_N-3OS->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_N-3OS->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_N-3OS->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_N-3OS->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 51, + label = "Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(76500,'s^-1'), n=2.26, w0=(435000,'J/mol'), E0=(108183,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_3OS->O_Ext-1C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 52, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(999.461,'s^-1'), n=2.19619, w0=(435000,'J/mol'), E0=(62047.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.061306918556804126, var=12.438436001237765, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R',), comment="""BM rule fitted to 21 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R + Total Standard Deviation in ln(k): 7.22437062413145"""), + rank = 11, + shortDesc = """BM rule fitted to 21 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R +Total Standard Deviation in ln(k): 7.22437062413145""", + longDesc = +""" +BM rule fitted to 21 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R +Total Standard Deviation in ln(k): 7.22437062413145 +""", +) + +entry( + index = 53, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(5.5163e-09,'s^-1'), n=5.61347, w0=(435000,'J/mol'), E0=(77704.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.594956598695091, var=17.29838335549451, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 14.857950317196655"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 14.857950317196655""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 14.857950317196655 +""", +) + +entry( + index = 54, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.58064e-06,'s^-1'), n=6.01842, w0=(435000,'J/mol'), E0=(117763,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 55, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(4266.79,'s^-1'), n=2.19581, w0=(435000,'J/mol'), E0=(97614.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Int-4C-3R!H_Ext-3R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 56, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R", + kinetics = ArrheniusBM(A=(2.22215,'s^-1'), n=2.93973, w0=(435000,'J/mol'), E0=(53503.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07613581250996147, var=8.62618784679819, Tref=1000.0, N=50, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R',), comment="""BM rule fitted to 50 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R + Total Standard Deviation in ln(k): 6.07927762329939"""), + rank = 11, + shortDesc = """BM rule fitted to 50 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R +Total Standard Deviation in ln(k): 6.07927762329939""", + longDesc = +""" +BM rule fitted to 50 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R +Total Standard Deviation in ln(k): 6.07927762329939 +""", +) + +entry( + index = 57, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(3.77055e+10,'s^-1'), n=0.476066, w0=(435000,'J/mol'), E0=(139999,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004172231286660466, var=0.43184102064981666, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R + Total Standard Deviation in ln(k): 1.327886867287835"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R +Total Standard Deviation in ln(k): 1.327886867287835""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R +Total Standard Deviation in ln(k): 1.327886867287835 +""", +) + +entry( + index = 58, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(9.80429e+10,'s^-1'), n=0.108634, w0=(387000,'J/mol'), E0=(43374.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.018470885893508295, var=2.7818207229665397, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R + Total Standard Deviation in ln(k): 3.390065016141599"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R +Total Standard Deviation in ln(k): 3.390065016141599""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R +Total Standard Deviation in ln(k): 3.390065016141599 +""", +) + +entry( + index = 59, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_3R!H->C", + kinetics = ArrheniusBM(A=(85.5,'s^-1'), n=3.04, w0=(387000,'J/mol'), E0=(76806.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_3R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_3R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_3R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_3R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 60, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_N-3R!H->C", + kinetics = ArrheniusBM(A=(4.99e+11,'s^-1'), n=0.26, w0=(411000,'J/mol'), E0=(66898.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.273559366969508e-15, var=4.9920104158517705e-31, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_N-3R!H->C + Total Standard Deviation in ln(k): 1.466657790524389e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_N-3R!H->C +Total Standard Deviation in ln(k): 1.466657790524389e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_N-3R!H->C +Total Standard Deviation in ln(k): 1.466657790524389e-14 +""", +) + +entry( + index = 61, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(6.15163e+12,'s^-1'), n=0.130764, w0=(411000,'J/mol'), E0=(161167,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.4012784201783086, var=404.7957144276851, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 46.367701706071315"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 46.367701706071315""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 46.367701706071315 +""", +) + +entry( + index = 62, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(4.23573e+34,'s^-1'), n=-6.17638, w0=(411000,'J/mol'), E0=(290023,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.405485738748155, var=74.62892277225738, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 18.33732042771772"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 18.33732042771772""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 18.33732042771772 +""", +) + +entry( + index = 63, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(2.85466e+11,'s^-1'), n=0.614175, w0=(411000,'J/mol'), E0=(181341,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.846876143357608e-14, var=51.66010811322203, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 14.409026655621904"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 14.409026655621904""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 14.409026655621904 +""", +) + +entry( + index = 64, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.25026e+12,'s^-1'), n=1.02883, w0=(411000,'J/mol'), E0=(177699,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 65, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing", + kinetics = ArrheniusBM(A=(5.14706e+06,'s^-1'), n=1.81984, w0=(411000,'J/mol'), E0=(132413,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00040305967008980726, var=104.52120025227144, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing',), comment="""BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing + Total Standard Deviation in ln(k): 20.496544137042324"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 20.496544137042324""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 20.496544137042324 +""", +) + +entry( + index = 66, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing", + kinetics = ArrheniusBM(A=(2.90335e+16,'s^-1'), n=-1.04208, w0=(411000,'J/mol'), E0=(212007,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.19609127893114922, var=31.230027769296825, Tref=1000.0, N=42, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing',), comment="""BM rule fitted to 42 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing + Total Standard Deviation in ln(k): 11.695919658211238"""), + rank = 11, + shortDesc = """BM rule fitted to 42 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 11.695919658211238""", + longDesc = +""" +BM rule fitted to 42 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 11.695919658211238 +""", +) + +entry( + index = 67, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C", + kinetics = ArrheniusBM(A=(35.6955,'s^-1'), n=3.05054, w0=(411000,'J/mol'), E0=(119275,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.029519733018033307, var=54.327104489154955, Tref=1000.0, N=60, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C',), comment="""BM rule fitted to 60 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C + Total Standard Deviation in ln(k): 14.850455515025446"""), + rank = 11, + shortDesc = """BM rule fitted to 60 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C +Total Standard Deviation in ln(k): 14.850455515025446""", + longDesc = +""" +BM rule fitted to 60 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C +Total Standard Deviation in ln(k): 14.850455515025446 +""", +) + +entry( + index = 68, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C", + kinetics = ArrheniusBM(A=(7.28308e+07,'s^-1'), n=1.52949, w0=(411000,'J/mol'), E0=(191286,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.023338530353951906, var=11.09507406981275, Tref=1000.0, N=44, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C',), comment="""BM rule fitted to 44 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C + Total Standard Deviation in ln(k): 6.7362655372213975"""), + rank = 11, + shortDesc = """BM rule fitted to 44 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C +Total Standard Deviation in ln(k): 6.7362655372213975""", + longDesc = +""" +BM rule fitted to 44 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C +Total Standard Deviation in ln(k): 6.7362655372213975 +""", +) + +entry( + index = 69, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(6.42071e-43,'s^-1'), n=16.0789, w0=(411000,'J/mol'), E0=(31342.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8028001537995771, var=16.573963061237375, Tref=1000.0, N=94, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H',), comment="""BM rule fitted to 94 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 10.178589341739016"""), + rank = 11, + shortDesc = """BM rule fitted to 94 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 10.178589341739016""", + longDesc = +""" +BM rule fitted to 94 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 10.178589341739016 +""", +) + +entry( + index = 70, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(2.04248e-13,'s^-1'), n=7.30196, w0=(411000,'J/mol'), E0=(91721.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5478812111633, var=21.111047473655944, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 116 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 10.587694088598628"""), + rank = 11, + shortDesc = """BM rule fitted to 116 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 10.587694088598628""", + longDesc = +""" +BM rule fitted to 116 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 10.587694088598628 +""", +) + +entry( + index = 71, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing", + kinetics = ArrheniusBM(A=(7.75885e+08,'s^-1'), n=1.07655, w0=(411000,'J/mol'), E0=(146545,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006180785112759613, var=24.36658409978534, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing',), comment="""BM rule fitted to 18 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing + Total Standard Deviation in ln(k): 9.897430555691928"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing +Total Standard Deviation in ln(k): 9.897430555691928""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing +Total Standard Deviation in ln(k): 9.897430555691928 +""", +) + +entry( + index = 72, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing", + kinetics = ArrheniusBM(A=(1.78783e-58,'s^-1'), n=20.7504, w0=(411000,'J/mol'), E0=(15417.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0746401386147237, var=2.504653986688776, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing',), comment="""BM rule fitted to 40 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing + Total Standard Deviation in ln(k): 5.872814362185505"""), + rank = 11, + shortDesc = """BM rule fitted to 40 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing +Total Standard Deviation in ln(k): 5.872814362185505""", + longDesc = +""" +BM rule fitted to 40 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing +Total Standard Deviation in ln(k): 5.872814362185505 +""", +) + +entry( + index = 73, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.17143e+12,'s^-1'), n=0.111482, w0=(411000,'J/mol'), E0=(163846,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04547843829105656, var=9.0428169505719, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 6.142761797440665"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 6.142761797440665""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 6.142761797440665 +""", +) + +entry( + index = 74, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(0.0356626,'s^-1'), n=4.17807, w0=(411000,'J/mol'), E0=(153413,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12385969514673958, var=9.652388289183877, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C',), comment="""BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C + Total Standard Deviation in ln(k): 6.539574938097432"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 6.539574938097432""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 6.539574938097432 +""", +) + +entry( + index = 75, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(4.34618e+08,'s^-1'), n=1.25262, w0=(411000,'J/mol'), E0=(162215,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.841571355720966e-15, var=0.04221798089308098, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_N-Sp-5R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 0.41191320902312284"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 0.41191320902312284""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 0.41191320902312284 +""", +) + +entry( + index = 76, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C", + kinetics = ArrheniusBM(A=(1.41767e+09,'s^-1'), n=1.23749, w0=(411000,'J/mol'), E0=(173333,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003279317834917039, var=1.0836760921377713, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C + Total Standard Deviation in ln(k): 2.095163981882497"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C +Total Standard Deviation in ln(k): 2.095163981882497""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C +Total Standard Deviation in ln(k): 2.095163981882497 +""", +) + +entry( + index = 77, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.4046e+13,'s^-1'), n=-0.149533, w0=(411000,'J/mol'), E0=(172414,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.1074096357220593e-14, var=1.522055123268426, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_N-4R!H->C + Total Standard Deviation in ln(k): 2.4732737038660635"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_N-4R!H->C +Total Standard Deviation in ln(k): 2.4732737038660635""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_N-4R!H->C +Total Standard Deviation in ln(k): 2.4732737038660635 +""", +) + +entry( + index = 78, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(2.27217e+15,'s^-1'), n=-0.487395, w0=(411000,'J/mol'), E0=(185138,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23030650122290006, var=61.00934009161797, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 16.237339700897863"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 16.237339700897863""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 16.237339700897863 +""", +) + +entry( + index = 79, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(3.1808e+06,'s^-1'), n=2.12891, w0=(411000,'J/mol'), E0=(192015,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07546773553777619, var=0.45866568958178827, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 1.547321485113894"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 1.547321485113894""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 1.547321485113894 +""", +) + +entry( + index = 80, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(0.0369317,'s^-1'), n=4.24425, w0=(411000,'J/mol'), E0=(140907,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11688620586780968, var=5.8739139771627755, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 5.152391721045702"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 5.152391721045702""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 5.152391721045702 +""", +) + +entry( + index = 81, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(1.00563e+12,'s^-1'), n=0.202776, w0=(411000,'J/mol'), E0=(122408,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08478286697937305, var=44.47596133538591, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 13.58266068126804"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 13.58266068126804""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 13.58266068126804 +""", +) + +entry( + index = 82, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_Sp-4C-3C", + kinetics = ArrheniusBM(A=(3.45914e+07,'s^-1'), n=1.6656, w0=(411000,'J/mol'), E0=(161529,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.011564135360099946, var=5.507604855606712, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_Sp-4C-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_Sp-4C-3C + Total Standard Deviation in ln(k): 4.733825392911052"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_Sp-4C-3C +Total Standard Deviation in ln(k): 4.733825392911052""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_Sp-4C-3C +Total Standard Deviation in ln(k): 4.733825392911052 +""", +) + +entry( + index = 83, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_N-Sp-4C-3C", + kinetics = ArrheniusBM(A=(1.67497e+09,'s^-1'), n=1.15284, w0=(411000,'J/mol'), E0=(213898,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.786654763449407e-17, var=1.8876904843797733, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_N-Sp-4C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_N-Sp-4C-3C + Total Standard Deviation in ln(k): 2.754370654706236"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_N-Sp-4C-3C +Total Standard Deviation in ln(k): 2.754370654706236""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Int-3C-1C_Sp-3C-1C_4R!H->C_N-Sp-4C-3C +Total Standard Deviation in ln(k): 2.754370654706236 +""", +) + +entry( + index = 84, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C", + kinetics = ArrheniusBM(A=(2.9481e+06,'s^-1'), n=1.62388, w0=(435000,'J/mol'), E0=(87926.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03651774628918092, var=2.271984393352723, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C',), comment="""BM rule fitted to 26 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C + Total Standard Deviation in ln(k): 3.1135109974638544"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C +Total Standard Deviation in ln(k): 3.1135109974638544""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C +Total Standard Deviation in ln(k): 3.1135109974638544 +""", +) + +entry( + index = 85, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C", + kinetics = ArrheniusBM(A=(7.93848e+13,'s^-1'), n=-0.655242, w0=(435000,'J/mol'), E0=(73630.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10597898732000431, var=12.10052616679662, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C',), comment="""BM rule fitted to 28 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C + Total Standard Deviation in ln(k): 7.2399123261823135"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C +Total Standard Deviation in ln(k): 7.2399123261823135""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C +Total Standard Deviation in ln(k): 7.2399123261823135 +""", +) + +entry( + index = 86, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C", + kinetics = ArrheniusBM(A=(9.16726e+09,'s^-1'), n=-0.379008, w0=(435000,'J/mol'), E0=(110182,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004197331293287508, var=11.939634157642326, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C + Total Standard Deviation in ln(k): 6.937662680597455"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C +Total Standard Deviation in ln(k): 6.937662680597455""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C +Total Standard Deviation in ln(k): 6.937662680597455 +""", +) + +entry( + index = 87, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C", + kinetics = ArrheniusBM(A=(1086.5,'s^-1'), n=2.06842, w0=(435000,'J/mol'), E0=(41155.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1547225040194285, var=3.049977083736834, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C',), comment="""BM rule fitted to 13 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C + Total Standard Deviation in ln(k): 3.8898561536660576"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C +Total Standard Deviation in ln(k): 3.8898561536660576""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C +Total Standard Deviation in ln(k): 3.8898561536660576 +""", +) + +entry( + index = 88, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(2.02789e+12,'s^-1'), n=0.121694, w0=(387000,'J/mol'), E0=(40750.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.911976076526591e-15, var=2.5675081511571354, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 3.212276384410907"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 3.212276384410907""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 3.212276384410907 +""", +) + +entry( + index = 89, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(3.60682e+10,'s^-1'), n=0.84551, w0=(387000,'J/mol'), E0=(91070.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 90, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(7e-08,'s^-1'), n=6.3, w0=(435000,'J/mol'), E0=(115186,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 91, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(9000,'s^-1'), n=2.287, w0=(435000,'J/mol'), E0=(96609.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_4R!H->C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 92, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.3736e+10,'s^-1'), n=0.851945, w0=(435000,'J/mol'), E0=(134125,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06195011163934345, var=0.065460773370415, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 0.6685710923382886"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 0.6685710923382886""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 0.6685710923382886 +""", +) + +entry( + index = 93, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.23502e+10,'s^-1'), n=0.797019, w0=(435000,'J/mol'), E0=(146705,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.018318661209691247, var=0.3299656003782434, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.1975993857466936"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.1975993857466936""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.1975993857466936 +""", +) + +entry( + index = 94, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(3.33e+08,'s^-1'), n=1.28, w0=(435000,'J/mol'), E0=(133422,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 95, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(3e+08,'s^-1'), n=1.23, w0=(435000,'J/mol'), E0=(132997,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 96, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H", + kinetics = ArrheniusBM(A=(525.502,'s^-1'), n=2.17188, w0=(435000,'J/mol'), E0=(42105.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.39067615368682723, var=17.632706598620903, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H + Total Standard Deviation in ln(k): 9.399744885769772"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H +Total Standard Deviation in ln(k): 9.399744885769772""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H +Total Standard Deviation in ln(k): 9.399744885769772 +""", +) + +entry( + index = 97, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.42137e+06,'s^-1'), n=0.500473, w0=(435000,'J/mol'), E0=(106272,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0020874052896491155, var=12.10771869251732, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 6.980950448664473"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 6.980950448664473""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 6.980950448664473 +""", +) + +entry( + index = 98, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C", + kinetics = ArrheniusBM(A=(226.401,'s^-1'), n=2.39564, w0=(435000,'J/mol'), E0=(67640.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15350872443349559, var=3.5220941756746353, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C + Total Standard Deviation in ln(k): 4.148035388828901"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C +Total Standard Deviation in ln(k): 4.148035388828901""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C +Total Standard Deviation in ln(k): 4.148035388828901 +""", +) + +entry( + index = 99, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_N-Sp-6R!H-4C", + kinetics = ArrheniusBM(A=(1.46865e+08,'s^-1'), n=1.37918, w0=(435000,'J/mol'), E0=(115752,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_N-Sp-6R!H-4C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_N-Sp-6R!H-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_N-Sp-6R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_N-Sp-6R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 100, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H", + kinetics = ArrheniusBM(A=(32.0094,'s^-1'), n=2.77578, w0=(435000,'J/mol'), E0=(78230.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.22125587862965218, var=5.7836130810940904, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H + Total Standard Deviation in ln(k): 5.377135469560429"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H +Total Standard Deviation in ln(k): 5.377135469560429""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H +Total Standard Deviation in ln(k): 5.377135469560429 +""", +) + +entry( + index = 101, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(20.1156,'s^-1'), n=2.54836, w0=(435000,'J/mol'), E0=(38759.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.18395584635402756, var=5.632698499604569, Tref=1000.0, N=30, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 30 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 5.220099876241324"""), + rank = 11, + shortDesc = """BM rule fitted to 30 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 5.220099876241324""", + longDesc = +""" +BM rule fitted to 30 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 5.220099876241324 +""", +) + +entry( + index = 102, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(306.116,'s^-1'), n=2.45324, w0=(435000,'J/mol'), E0=(131639,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 103, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(6.84247e+10,'s^-1'), n=0.438383, w0=(435000,'J/mol'), E0=(144395,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.011381620299470143, var=0.2513185128827167, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.0336043676274367"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.0336043676274367""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.0336043676274367 +""", +) + +entry( + index = 104, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.90638e+10,'s^-1'), n=0.543862, w0=(435000,'J/mol'), E0=(134803,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.046878711381011705, var=0.5795860572362846, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C + Total Standard Deviation in ln(k): 1.644001538110327"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C +Total Standard Deviation in ln(k): 1.644001538110327""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C +Total Standard Deviation in ln(k): 1.644001538110327 +""", +) + +entry( + index = 105, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.35932e+07,'s^-1'), n=1.35012, w0=(435000,'J/mol'), E0=(131893,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 106, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(7.61e+11,'s^-1'), n=0.22, w0=(387000,'J/mol'), E0=(96324.3,'J/mol'), Tmin=(300,'K'), Tmax=(1550,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 107, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.21e+10,'s^-1'), n=0.214, w0=(387000,'J/mol'), E0=(30194,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->O_Ext-1S-R_4R!H->C_Ext-3R!H-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 108, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing", + kinetics = ArrheniusBM(A=(642906,'s^-1'), n=2.00533, w0=(411000,'J/mol'), E0=(91355.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.4795152863259646e-15, var=0.09444486157929466, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing + Total Standard Deviation in ln(k): 0.6160928329218596"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing +Total Standard Deviation in ln(k): 0.6160928329218596""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing +Total Standard Deviation in ln(k): 0.6160928329218596 +""", +) + +entry( + index = 109, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-3C-inRing", + kinetics = ArrheniusBM(A=(5.87108e+13,'s^-1'), n=0.892442, w0=(411000,'J/mol'), E0=(470065,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 110, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C", + kinetics = ArrheniusBM(A=(2.90781e+124,'s^-1'), n=-32.3206, w0=(411000,'J/mol'), E0=(616547,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=15.19752359565196, var=1766.4846266639338, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C + Total Standard Deviation in ln(k): 122.44288287315351"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C +Total Standard Deviation in ln(k): 122.44288287315351""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C +Total Standard Deviation in ln(k): 122.44288287315351 +""", +) + +entry( + index = 111, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing", + kinetics = ArrheniusBM(A=(3.81466e+34,'s^-1'), n=-6.16993, w0=(411000,'J/mol'), E0=(277438,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.39231147193805793, var=55.73177412416543, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing + Total Standard Deviation in ln(k): 15.95179966223773"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing +Total Standard Deviation in ln(k): 15.95179966223773""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing +Total Standard Deviation in ln(k): 15.95179966223773 +""", +) + +entry( + index = 112, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing", + kinetics = ArrheniusBM(A=(121.196,'s^-1'), n=3.09435, w0=(411000,'J/mol'), E0=(182570,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0051595538305861015, var=65.70968870587475, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing + Total Standard Deviation in ln(k): 16.263649533047904"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing +Total Standard Deviation in ln(k): 16.263649533047904""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing +Total Standard Deviation in ln(k): 16.263649533047904 +""", +) + +entry( + index = 113, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(2.14912e+48,'s^-1'), n=-10.3886, w0=(411000,'J/mol'), E0=(257839,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.322875795063743, var=168.0037558103258, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C + Total Standard Deviation in ln(k): 26.795872578897495"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 26.795872578897495""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 26.795872578897495 +""", +) + +entry( + index = 114, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(8.57158e+10,'s^-1'), n=0.45187, w0=(411000,'J/mol'), E0=(92653.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.055486650770905324, var=3.006889275381358, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 3.6157013608027424"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 3.6157013608027424""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 3.6157013608027424 +""", +) + +entry( + index = 115, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C", + kinetics = ArrheniusBM(A=(1.03012e+12,'s^-1'), n=0.396357, w0=(411000,'J/mol'), E0=(204248,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.025956212070301493, var=5.156259575325087, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C',), comment="""BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C + Total Standard Deviation in ln(k): 4.617448490265912"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C +Total Standard Deviation in ln(k): 4.617448490265912""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C +Total Standard Deviation in ln(k): 4.617448490265912 +""", +) + +entry( + index = 116, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C", + kinetics = ArrheniusBM(A=(1.81825e+17,'s^-1'), n=-1.14844, w0=(411000,'J/mol'), E0=(225336,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13561535659980692, var=29.000037949604785, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C',), comment="""BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C + Total Standard Deviation in ln(k): 11.136577952167103"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C +Total Standard Deviation in ln(k): 11.136577952167103""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C +Total Standard Deviation in ln(k): 11.136577952167103 +""", +) + +entry( + index = 117, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H", + kinetics = ArrheniusBM(A=(22332.9,'s^-1'), n=2.22523, w0=(411000,'J/mol'), E0=(211529,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.6916240297166782, var=168.76549956740908, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H + Total Standard Deviation in ln(k): 30.293780160310373"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H +Total Standard Deviation in ln(k): 30.293780160310373""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H +Total Standard Deviation in ln(k): 30.293780160310373 +""", +) + +entry( + index = 118, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.43003e+09,'s^-1'), n=0.827234, w0=(411000,'J/mol'), E0=(157144,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04402684544958665, var=1.3024600599526792, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.3985315851310864"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.3985315851310864""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.3985315851310864 +""", +) + +entry( + index = 119, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.36439e+08,'s^-1'), n=1.13431, w0=(411000,'J/mol'), E0=(161578,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0543985716139288e-14, var=0.04221798089311289, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-1C-R + Total Standard Deviation in ln(k): 0.4119132090232828"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 0.4119132090232828""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 0.4119132090232828 +""", +) + +entry( + index = 120, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(2.71959e+12,'s^-1'), n=-0.202525, w0=(411000,'J/mol'), E0=(110171,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13517391880197865, var=6.196099136077553, Tref=1000.0, N=44, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H',), comment="""BM rule fitted to 44 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 5.32981246786312"""), + rank = 11, + shortDesc = """BM rule fitted to 44 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 5.32981246786312""", + longDesc = +""" +BM rule fitted to 44 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 5.32981246786312 +""", +) + +entry( + index = 121, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(4.25485e+16,'s^-1'), n=-1.31642, w0=(411000,'J/mol'), E0=(224850,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6797189906281119, var=74.64043367772497, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 19.027684267216124"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 19.027684267216124""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 19.027684267216124 +""", +) + +entry( + index = 122, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(3.83143e+07,'s^-1'), n=1.70485, w0=(411000,'J/mol'), E0=(209329,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0110469340196304, var=6.562243420427611, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H',), comment="""BM rule fitted to 24 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 5.163261128320081"""), + rank = 11, + shortDesc = """BM rule fitted to 24 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 5.163261128320081""", + longDesc = +""" +BM rule fitted to 24 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 5.163261128320081 +""", +) + +entry( + index = 123, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(6.05137e-55,'s^-1'), n=19.7476, w0=(411000,'J/mol'), E0=(22871.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9249325383225004, var=7.487664887979259, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 20 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 7.809627552172833"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 7.809627552172833""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 7.809627552172833 +""", +) + +entry( + index = 124, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(7.08692e-47,'s^-1'), n=17.343, w0=(411000,'J/mol'), E0=(3409.72,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8809656261896871, var=23.205736023802064, Tref=1000.0, N=55, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R',), comment="""BM rule fitted to 55 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.87075791158042"""), + rank = 11, + shortDesc = """BM rule fitted to 55 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.87075791158042""", + longDesc = +""" +BM rule fitted to 55 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.87075791158042 +""", +) + +entry( + index = 125, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C", + kinetics = ArrheniusBM(A=(7.31275e-55,'s^-1'), n=19.7355, w0=(411000,'J/mol'), E0=(28396.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9424438051420054, var=10.962274006786556, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C',), comment="""BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C + Total Standard Deviation in ln(k): 9.005491776919063"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C +Total Standard Deviation in ln(k): 9.005491776919063""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C +Total Standard Deviation in ln(k): 9.005491776919063 +""", +) + +entry( + index = 126, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(2.23363e+08,'s^-1'), n=0.485828, w0=(411000,'J/mol'), E0=(88240.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08494393259284662, var=4.0220881507951525, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 4.233952103279004"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 4.233952103279004""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 4.233952103279004 +""", +) + +entry( + index = 127, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.52228e+07,'s^-1'), n=1.35733, w0=(411000,'J/mol'), E0=(155894,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010491566587114328, var=3.904693905277638, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 3.9877770424780676"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 3.9877770424780676""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 3.9877770424780676 +""", +) + +entry( + index = 128, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing", + kinetics = ArrheniusBM(A=(4.73205e-06,'s^-1'), n=5.32757, w0=(411000,'J/mol'), E0=(129353,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21149648266373136, var=21.902450636367156, Tref=1000.0, N=68, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing',), comment="""BM rule fitted to 68 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing + Total Standard Deviation in ln(k): 9.913569205198561"""), + rank = 11, + shortDesc = """BM rule fitted to 68 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing +Total Standard Deviation in ln(k): 9.913569205198561""", + longDesc = +""" +BM rule fitted to 68 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing +Total Standard Deviation in ln(k): 9.913569205198561 +""", +) + +entry( + index = 129, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(6468.8,'s^-1'), n=2.02468, w0=(411000,'J/mol'), E0=(81511.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03924868513024682, var=10.025565104204752, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing',), comment="""BM rule fitted to 48 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing + Total Standard Deviation in ln(k): 6.446242099885617"""), + rank = 11, + shortDesc = """BM rule fitted to 48 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing +Total Standard Deviation in ln(k): 6.446242099885617""", + longDesc = +""" +BM rule fitted to 48 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing +Total Standard Deviation in ln(k): 6.446242099885617 +""", +) + +entry( + index = 130, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(7.79935e+08,'s^-1'), n=1.08582, w0=(411000,'J/mol'), E0=(154208,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.816088082991524e-05, var=5.051334381781329, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 4.505823065342426"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 4.505823065342426""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 4.505823065342426 +""", +) + +entry( + index = 131, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.92019e+08,'s^-1'), n=1.005, w0=(411000,'J/mol'), E0=(66521.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=440.9022129426109, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-1C-R + Total Standard Deviation in ln(k): 42.09476881545405"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 42.09476881545405""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 42.09476881545405 +""", +) + +entry( + index = 132, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Int-3C-1C", + kinetics = ArrheniusBM(A=(9.21744e+09,'s^-1'), n=0.874999, w0=(411000,'J/mol'), E0=(173626,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.4058647621519051e-15, var=96.32222815302124, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Int-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Int-3C-1C + Total Standard Deviation in ln(k): 19.675249555444783"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Int-3C-1C +Total Standard Deviation in ln(k): 19.675249555444783""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Int-3C-1C +Total Standard Deviation in ln(k): 19.675249555444783 +""", +) + +entry( + index = 133, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_4R!H->O", + kinetics = ArrheniusBM(A=(1.52689e-15,'s^-1'), n=8.20959, w0=(411000,'J/mol'), E0=(128987,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.381826042612762e-15, var=0.3371579086880763, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_4R!H->O + Total Standard Deviation in ln(k): 1.1640554408284651"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_4R!H->O +Total Standard Deviation in ln(k): 1.1640554408284651""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_4R!H->O +Total Standard Deviation in ln(k): 1.1640554408284651 +""", +) + +entry( + index = 134, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O", + kinetics = ArrheniusBM(A=(2.91628e-58,'s^-1'), n=20.6836, w0=(411000,'J/mol'), E0=(15041.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.081274898874226, var=2.4151405704107067, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O',), comment="""BM rule fitted to 38 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O + Total Standard Deviation in ln(k): 5.83227426294178"""), + rank = 11, + shortDesc = """BM rule fitted to 38 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O +Total Standard Deviation in ln(k): 5.83227426294178""", + longDesc = +""" +BM rule fitted to 38 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O +Total Standard Deviation in ln(k): 5.83227426294178 +""", +) + +entry( + index = 135, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C", + kinetics = ArrheniusBM(A=(5.37399e+13,'s^-1'), n=-0.16686, w0=(411000,'J/mol'), E0=(168165,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04884875546316626, var=15.29826428786176, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C + Total Standard Deviation in ln(k): 7.963855002819774"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C +Total Standard Deviation in ln(k): 7.963855002819774""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C +Total Standard Deviation in ln(k): 7.963855002819774 +""", +) + +entry( + index = 136, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-6R!H-5R!H", + kinetics = ArrheniusBM(A=(1.0195e+09,'s^-1'), n=1.16268, w0=(411000,'J/mol'), E0=(158466,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7573309526898815e-15, var=29.802682500890867, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-6R!H-5R!H + Total Standard Deviation in ln(k): 10.944216291769465"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-6R!H-5R!H +Total Standard Deviation in ln(k): 10.944216291769465""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-6R!H-5R!H +Total Standard Deviation in ln(k): 10.944216291769465 +""", +) + +entry( + index = 137, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing", + kinetics = ArrheniusBM(A=(3.29027e+13,'s^-1'), n=-0.121471, w0=(411000,'J/mol'), E0=(162344,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06280074175211896, var=10.02126258745812, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing + Total Standard Deviation in ln(k): 6.504055918854967"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing +Total Standard Deviation in ln(k): 6.504055918854967""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing +Total Standard Deviation in ln(k): 6.504055918854967 +""", +) + +entry( + index = 138, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_N-3C-inRing", + kinetics = ArrheniusBM(A=(7.26571e+07,'s^-1'), n=1.46755, w0=(411000,'J/mol'), E0=(148417,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.514661905379763e-15, var=3.1712869946232227, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_N-3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_N-3C-inRing + Total Standard Deviation in ln(k): 3.570053814611125"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_N-3C-inRing +Total Standard Deviation in ln(k): 3.570053814611125""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_N-3C-inRing +Total Standard Deviation in ln(k): 3.570053814611125 +""", +) + +entry( + index = 139, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5.37778e-64,'s^-1'), n=22.42, w0=(411000,'J/mol'), E0=(16359.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6435632529358146, var=20.739148544088028, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R',), comment="""BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R + Total Standard Deviation in ln(k): 10.746607824732981"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R +Total Standard Deviation in ln(k): 10.746607824732981""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R +Total Standard Deviation in ln(k): 10.746607824732981 +""", +) + +entry( + index = 140, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C", + kinetics = ArrheniusBM(A=(0.961235,'s^-1'), n=3.80935, w0=(411000,'J/mol'), E0=(156151,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2188067779908578, var=6.8056841287503635, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C',), comment="""BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C + Total Standard Deviation in ln(k): 5.779659737325716"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C +Total Standard Deviation in ln(k): 5.779659737325716""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C +Total Standard Deviation in ln(k): 5.779659737325716 +""", +) + +entry( + index = 141, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.45705e-16,'s^-1'), n=8.33892, w0=(411000,'J/mol'), E0=(124578,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0107486433859309, var=5.628881922382919, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C + Total Standard Deviation in ln(k): 4.783293708349904"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C +Total Standard Deviation in ln(k): 4.783293708349904""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C +Total Standard Deviation in ln(k): 4.783293708349904 +""", +) + +entry( + index = 142, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(1.00154e+07,'s^-1'), n=1.69143, w0=(411000,'J/mol'), E0=(159245,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.012913991447379116, var=5.5076049414940735, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_Sp-3C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_Sp-3C-1C + Total Standard Deviation in ln(k): 4.7372170278041414"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_Sp-3C-1C +Total Standard Deviation in ln(k): 4.7372170278041414""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_Sp-3C-1C +Total Standard Deviation in ln(k): 4.7372170278041414 +""", +) + +entry( + index = 143, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(2.24791e+11,'s^-1'), n=0.77192, w0=(411000,'J/mol'), E0=(187678,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.470728631562516e-15, var=1.2189782773399884, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_N-Sp-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 2.213374858888696"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 2.213374858888696""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Int-3C-1C_4R!H->C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 2.213374858888696 +""", +) + +entry( + index = 144, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(1.3474e+10,'s^-1'), n=1.05059, w0=(411000,'J/mol'), E0=(146086,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3158716493814431, var=11.648436646490637, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C + Total Standard Deviation in ln(k): 7.635769308250088"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C +Total Standard Deviation in ln(k): 7.635769308250088""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C +Total Standard Deviation in ln(k): 7.635769308250088 +""", +) + +entry( + index = 145, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(302097,'s^-1'), n=2.44153, w0=(411000,'J/mol'), E0=(208599,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.024445257498743e-15, var=298.7983478449616, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 34.653418647143226"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 34.653418647143226""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 34.653418647143226 +""", +) + +entry( + index = 146, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.96004e+09,'s^-1'), n=1.32678, w0=(411000,'J/mol'), E0=(205564,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 147, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C", + kinetics = ArrheniusBM(A=(0.0618821,'s^-1'), n=4.19262, w0=(411000,'J/mol'), E0=(141370,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11735646744327279, var=5.569284440820117, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C + Total Standard Deviation in ln(k): 5.025906248756216"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C +Total Standard Deviation in ln(k): 5.025906248756216""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C +Total Standard Deviation in ln(k): 5.025906248756216 +""", +) + +entry( + index = 148, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-5R!H->C", + kinetics = ArrheniusBM(A=(4.99526e-18,'s^-1'), n=8.39274, w0=(411000,'J/mol'), E0=(107025,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 149, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing", + kinetics = ArrheniusBM(A=(6.7494e+12,'s^-1'), n=-0.226785, w0=(411000,'J/mol'), E0=(94514,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07670168124186505, var=36.010141538052935, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing + Total Standard Deviation in ln(k): 12.222822395213946"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing +Total Standard Deviation in ln(k): 12.222822395213946""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing +Total Standard Deviation in ln(k): 12.222822395213946 +""", +) + +entry( + index = 150, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_N-4R!H-inRing", + kinetics = ArrheniusBM(A=(1.37e+08,'s^-1'), n=1.713, w0=(411000,'J/mol'), E0=(173240,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_N-4R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_N-4R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_N-4R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_N-4R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 151, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.8241e+09,'s^-1'), n=0.820956, w0=(435000,'J/mol'), E0=(91777.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0047781624164764565, var=1.9913715293370595, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R',), comment="""BM rule fitted to 20 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R + Total Standard Deviation in ln(k): 2.8410066631562465"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 2.8410066631562465""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 2.8410066631562465 +""", +) + +entry( + index = 152, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_4R!H->C", + kinetics = ArrheniusBM(A=(2.36054e-05,'s^-1'), n=4.77057, w0=(435000,'J/mol'), E0=(81804.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.5949565986951457, var=17.298383355495293, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_4R!H->C + Total Standard Deviation in ln(k): 14.85795031719698"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 14.85795031719698""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 14.85795031719698 +""", +) + +entry( + index = 153, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.29921e+10,'s^-1'), n=0.47801, w0=(435000,'J/mol'), E0=(100900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0003521444255434044, var=0.11607121681501201, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C + Total Standard Deviation in ln(k): 0.6838825115350323"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 0.6838825115350323""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 0.6838825115350323 +""", +) + +entry( + index = 154, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C", + kinetics = ArrheniusBM(A=(20904,'s^-1'), n=2.18215, w0=(435000,'J/mol'), E0=(45877.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07259063542812937, var=2.7414174013319452, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C',), comment="""BM rule fitted to 26 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C + Total Standard Deviation in ln(k): 3.5016737501842554"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C +Total Standard Deviation in ln(k): 3.5016737501842554""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C +Total Standard Deviation in ln(k): 3.5016737501842554 +""", +) + +entry( + index = 155, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C", + kinetics = ArrheniusBM(A=(27903,'s^-1'), n=2.09711, w0=(435000,'J/mol'), E0=(122470,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.4776254631265133, var=41.20630143800507, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C + Total Standard Deviation in ln(k): 16.581449183218403"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C +Total Standard Deviation in ln(k): 16.581449183218403""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C +Total Standard Deviation in ln(k): 16.581449183218403 +""", +) + +entry( + index = 156, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(8.72348e+08,'s^-1'), n=-0.210791, w0=(435000,'J/mol'), E0=(121760,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0038813368189617903, var=0.9782291639087144, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.9925447169480572"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.9925447169480572""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.9925447169480572 +""", +) + +entry( + index = 157, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.33469e+10,'s^-1'), n=-0.375791, w0=(435000,'J/mol'), E0=(93561.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013363296483071166, var=0.6069419382836586, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.5651761130198412"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.5651761130198412""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.5651761130198412 +""", +) + +entry( + index = 158, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2973.9,'s^-1'), n=1.83364, w0=(435000,'J/mol'), E0=(43695.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.23492139077814683, var=2.646147921934718, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 3.85135423978791"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.85135423978791""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.85135423978791 +""", +) + +entry( + index = 159, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(7876.03,'s^-1'), n=1.92358, w0=(435000,'J/mol'), E0=(37931.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03176186382984914, var=0.7362995872465017, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.8000247683047534"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.8000247683047534""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.8000247683047534 +""", +) + +entry( + index = 160, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.68473e+12,'s^-1'), n=0.0353599, w0=(387000,'J/mol'), E0=(32080,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_N-3OS->O_Sp-5R!H-4R!H_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 161, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->O", + kinetics = ArrheniusBM(A=(3e+08,'s^-1'), n=1.23, w0=(435000,'J/mol'), E0=(122916,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 162, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->O", + kinetics = ArrheniusBM(A=(4.97e+09,'s^-1'), n=1.01, w0=(435000,'J/mol'), E0=(135279,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 163, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.11885e+10,'s^-1'), n=0.861884, w0=(435000,'J/mol'), E0=(147582,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.5421202015155422e-15, var=0.006065465625170296, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.15613097159404382"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.15613097159404382""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.15613097159404382 +""", +) + +entry( + index = 164, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(1.22e+09,'s^-1'), n=1.17, w0=(435000,'J/mol'), E0=(138561,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 165, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(1.66e+07,'s^-1'), n=1.69, w0=(435000,'J/mol'), E0=(167013,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 166, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(5.30377e-08,'s^-1'), n=5.06892, w0=(435000,'J/mol'), E0=(-60692.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.3036212068362785, var=115.6804405539103, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R + Total Standard Deviation in ln(k): 37.40014070491911"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 37.40014070491911""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 37.40014070491911 +""", +) + +entry( + index = 167, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(15585.1,'s^-1'), n=1.88918, w0=(435000,'J/mol'), E0=(66491.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 168, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-4C-R", + kinetics = ArrheniusBM(A=(4.12607e+08,'s^-1'), n=0.414008, w0=(435000,'J/mol'), E0=(39030.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 169, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(55300.9,'s^-1'), n=1.82899, w0=(435000,'J/mol'), E0=(46831.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 170, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Sp-5R!H-3R!H", + kinetics = ArrheniusBM(A=(5.14508e+08,'s^-1'), n=0.32093, w0=(435000,'J/mol'), E0=(34870.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.27140784399567536, var=9.290993833061181, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Sp-5R!H-3R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Sp-5R!H-3R!H + Total Standard Deviation in ln(k): 6.792588626968472"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Sp-5R!H-3R!H +Total Standard Deviation in ln(k): 6.792588626968472""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Sp-5R!H-3R!H +Total Standard Deviation in ln(k): 6.792588626968472 +""", +) + +entry( + index = 171, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_N-Sp-5R!H-3R!H", + kinetics = ArrheniusBM(A=(1.65024e+07,'s^-1'), n=1.0892, w0=(435000,'J/mol'), E0=(102026,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_N-Sp-5R!H-3R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_N-Sp-5R!H-3R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_N-Sp-5R!H-3R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_N-Sp-5R!H-3R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 172, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(193447,'s^-1'), n=0.691119, w0=(435000,'J/mol'), E0=(117697,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008003090800926675, var=0.5466031047245785, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 1.5022612652652414"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 1.5022612652652414""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 1.5022612652652414 +""", +) + +entry( + index = 173, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(4.51658e+06,'s^-1'), n=0.572814, w0=(435000,'J/mol'), E0=(90415.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0017901988934959567, var=2.927815489525202, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 3.434772223186776"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 3.434772223186776""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 3.434772223186776 +""", +) + +entry( + index = 174, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(8.67363e+08,'s^-1'), n=0.437108, w0=(435000,'J/mol'), E0=(116527,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Sp-6R!H-4C_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 175, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(3.09777e+07,'s^-1'), n=1.05721, w0=(435000,'J/mol'), E0=(89728.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0020103166367771937, var=4.338097876834202, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R + Total Standard Deviation in ln(k): 4.180533496604463"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.180533496604463""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.180533496604463 +""", +) + +entry( + index = 176, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.81983e+06,'s^-1'), n=1.01662, w0=(435000,'J/mol'), E0=(94703.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.028451313715313755, var=0.5164236946833786, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.5121409742171135"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.5121409742171135""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.5121409742171135 +""", +) + +entry( + index = 177, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H", + kinetics = ArrheniusBM(A=(3.96742e-10,'s^-1'), n=5.94672, w0=(435000,'J/mol'), E0=(153.043,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.274276038358179, var=2.8196023378001835, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H + Total Standard Deviation in ln(k): 4.055421073217241"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H +Total Standard Deviation in ln(k): 4.055421073217241""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H +Total Standard Deviation in ln(k): 4.055421073217241 +""", +) + +entry( + index = 178, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.19424e-09,'s^-1'), n=5.21276, w0=(435000,'J/mol'), E0=(6539.06,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2653913465325213, var=2.5334135624235667, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 3.8576892183875136"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.8576892183875136""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.8576892183875136 +""", +) + +entry( + index = 179, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O", + kinetics = ArrheniusBM(A=(1.42736e-08,'s^-1'), n=5.17746, w0=(435000,'J/mol'), E0=(6105.09,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.007180247125480332, var=10.037331972870637, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O + Total Standard Deviation in ln(k): 6.369392104364643"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O +Total Standard Deviation in ln(k): 6.369392104364643""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O +Total Standard Deviation in ln(k): 6.369392104364643 +""", +) + +entry( + index = 180, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O", + kinetics = ArrheniusBM(A=(4.19612e-08,'s^-1'), n=4.96903, w0=(435000,'J/mol'), E0=(4004.65,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.37878839529388325, var=0.9040310782446457, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O + Total Standard Deviation in ln(k): 2.8578427523441015"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O +Total Standard Deviation in ln(k): 2.8578427523441015""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O +Total Standard Deviation in ln(k): 2.8578427523441015 +""", +) + +entry( + index = 181, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(5.70543e+10,'s^-1'), n=0.462073, w0=(435000,'J/mol'), E0=(143923,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005215631086792439, var=0.023172268843031377, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 0.31827420088099984"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 0.31827420088099984""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 0.31827420088099984 +""", +) + +entry( + index = 182, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(2.91097e+10,'s^-1'), n=0.578253, w0=(435000,'J/mol'), E0=(176588,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 183, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(2.08135e+09,'s^-1'), n=0.863772, w0=(435000,'J/mol'), E0=(132138,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13316136928054825, var=0.32770335321869787, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R + Total Standard Deviation in ln(k): 1.4821945179200973"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R +Total Standard Deviation in ln(k): 1.4821945179200973""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R +Total Standard Deviation in ln(k): 1.4821945179200973 +""", +) + +entry( + index = 184, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(127974,'s^-1'), n=2.20069, w0=(411000,'J/mol'), E0=(90045.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_3C-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 185, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_1C-inRing", + kinetics = ArrheniusBM(A=(1.28069e+11,'s^-1'), n=0.735165, w0=(411000,'J/mol'), E0=(41100,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 186, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_N-1C-inRing", + kinetics = ArrheniusBM(A=(4.604e+12,'s^-1'), n=1.135, w0=(411000,'J/mol'), E0=(467967,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_Int-7R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 187, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H", + kinetics = ArrheniusBM(A=(1.4536e+70,'s^-1'), n=-16.7257, w0=(411000,'J/mol'), E0=(386202,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9881800129114333, var=74.97907115941527, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H + Total Standard Deviation in ln(k): 19.841956857972573"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H +Total Standard Deviation in ln(k): 19.841956857972573""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H +Total Standard Deviation in ln(k): 19.841956857972573 +""", +) + +entry( + index = 188, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H", + kinetics = ArrheniusBM(A=(1.29626e+21,'s^-1'), n=-2.15948, w0=(411000,'J/mol'), E0=(227222,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16911766919861554, var=36.25530649848308, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H + Total Standard Deviation in ln(k): 12.495905702516916"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H +Total Standard Deviation in ln(k): 12.495905702516916""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H +Total Standard Deviation in ln(k): 12.495905702516916 +""", +) + +entry( + index = 189, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing_Ext-3C-R", + kinetics = ArrheniusBM(A=(12019.1,'s^-1'), n=2.46128, w0=(411000,'J/mol'), E0=(160453,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_N-1C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 190, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(9.57112e+15,'s^-1'), n=-0.769258, w0=(411000,'J/mol'), E0=(326542,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.029323810759526e-15, var=178.93539779568087, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 26.816686874299016"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 26.816686874299016""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 26.816686874299016 +""", +) + +entry( + index = 191, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(1.17396e-28,'s^-1'), n=12.1236, w0=(411000,'J/mol'), E0=(-97336.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.76184491619675, var=108.32528282567527, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 32.82960339217223"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 32.82960339217223""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 32.82960339217223 +""", +) + +entry( + index = 192, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(9.80562e+08,'s^-1'), n=0.838826, w0=(411000,'J/mol'), E0=(66266,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.028156058672020402, var=1.4602566787289715, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 2.4932873989163267"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.4932873989163267""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.4932873989163267 +""", +) + +entry( + index = 193, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(4570.73,'s^-1'), n=2.68412, w0=(411000,'J/mol'), E0=(86416.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013904837512974368, var=4.431102125626661, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 4.254940841423051"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.254940841423051""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.254940841423051 +""", +) + +entry( + index = 194, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.69839e+09,'s^-1'), n=1.13858, w0=(411000,'J/mol'), E0=(122139,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 195, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(6.67923e+13,'s^-1'), n=-0.103215, w0=(411000,'J/mol'), E0=(211649,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.001354918620300302, var=9.601706638493173, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R + Total Standard Deviation in ln(k): 6.215400867531148"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 6.215400867531148""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 6.215400867531148 +""", +) + +entry( + index = 196, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.15238e+10,'s^-1'), n=0.681486, w0=(411000,'J/mol'), E0=(198530,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010526094533705076, var=5.115144610455085, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 4.560493740638439"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 4.560493740638439""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 4.560493740638439 +""", +) + +entry( + index = 197, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(3602.64,'s^-1'), n=2.77186, w0=(411000,'J/mol'), E0=(176069,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 198, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(3.57228e+08,'s^-1'), n=1.47755, w0=(411000,'J/mol'), E0=(214183,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12433088873133252, var=99.82287437203006, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R + Total Standard Deviation in ln(k): 20.34197757472118"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 20.34197757472118""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 20.34197757472118 +""", +) + +entry( + index = 199, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.02776e+26,'s^-1'), n=-4.01649, w0=(411000,'J/mol'), E0=(234113,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2698390467681817, var=16.59832032279773, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R + Total Standard Deviation in ln(k): 8.845485994656851"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 8.845485994656851""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 8.845485994656851 +""", +) + +entry( + index = 200, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(0.00329684,'s^-1'), n=4.19487, w0=(411000,'J/mol'), E0=(236926,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.377432715231036e-15, var=0.6373200583295843, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_Sp-5R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_Sp-5R!H-3C + Total Standard Deviation in ln(k): 1.6004266811849561"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_Sp-5R!H-3C +Total Standard Deviation in ln(k): 1.6004266811849561""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_Sp-5R!H-3C +Total Standard Deviation in ln(k): 1.6004266811849561 +""", +) + +entry( + index = 201, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(1.40126e+09,'s^-1'), n=0.942538, w0=(411000,'J/mol'), E0=(111673,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-9.665320239794348e-16, var=1.5157062300993762, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 2.468109975104088"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 2.468109975104088""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 2.468109975104088 +""", +) + +entry( + index = 202, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.88794e+07,'s^-1'), n=1.40387, w0=(411000,'J/mol'), E0=(154352,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.55859517919701e-15, var=0.04740494784925479, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 0.43648449989557786"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 0.43648449989557786""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 0.43648449989557786 +""", +) + +entry( + index = 203, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Int-6R!H-3C", + kinetics = ArrheniusBM(A=(3.10465e+08,'s^-1'), n=1.12904, w0=(411000,'J/mol'), E0=(160553,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.3598594057041384e-15, var=3.23231579872649, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Int-6R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Int-6R!H-3C + Total Standard Deviation in ln(k): 3.6042414914097525"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Int-6R!H-3C +Total Standard Deviation in ln(k): 3.6042414914097525""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Ext-1C-R_Int-6R!H-3C +Total Standard Deviation in ln(k): 3.6042414914097525 +""", +) + +entry( + index = 204, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C", + kinetics = ArrheniusBM(A=(8.48474e-16,'s^-1'), n=8.14723, w0=(411000,'J/mol'), E0=(2868.48,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6911024478693569, var=4.994044956579098, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C + Total Standard Deviation in ln(k): 6.216491944290756"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C +Total Standard Deviation in ln(k): 6.216491944290756""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C +Total Standard Deviation in ln(k): 6.216491944290756 +""", +) + +entry( + index = 205, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C", + kinetics = ArrheniusBM(A=(3.22308e+10,'s^-1'), n=0.34395, w0=(411000,'J/mol'), E0=(107503,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09919317119830902, var=5.427908245123952, Tref=1000.0, N=41, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C',), comment="""BM rule fitted to 41 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C + Total Standard Deviation in ln(k): 4.919835130601185"""), + rank = 11, + shortDesc = """BM rule fitted to 41 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C +Total Standard Deviation in ln(k): 4.919835130601185""", + longDesc = +""" +BM rule fitted to 41 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C +Total Standard Deviation in ln(k): 4.919835130601185 +""", +) + +entry( + index = 206, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(2.58602e-39,'s^-1'), n=15.1033, w0=(411000,'J/mol'), E0=(70135.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6604452127175902, var=27.950524211402385, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C',), comment="""BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C + Total Standard Deviation in ln(k): 12.25809467532916"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C +Total Standard Deviation in ln(k): 12.25809467532916""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C +Total Standard Deviation in ln(k): 12.25809467532916 +""", +) + +entry( + index = 207, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(1.18269e-05,'s^-1'), n=4.88266, w0=(411000,'J/mol'), E0=(235631,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.282536843785783e-15, var=0.6373200583298498, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_N-Sp-5R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 1.6004266811852894"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 1.6004266811852894""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 1.6004266811852894 +""", +) + +entry( + index = 208, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.22832e+08,'s^-1'), n=1.54357, w0=(411000,'J/mol'), E0=(203739,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013819779037492213, var=6.331042946083522, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R',), comment="""BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R + Total Standard Deviation in ln(k): 5.078950025062412"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R +Total Standard Deviation in ln(k): 5.078950025062412""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R +Total Standard Deviation in ln(k): 5.078950025062412 +""", +) + +entry( + index = 209, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_3C-inRing", + kinetics = ArrheniusBM(A=(68.8,'s^-1'), n=3.351, w0=(411000,'J/mol'), E0=(248981,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 210, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing", + kinetics = ArrheniusBM(A=(1.93195e+07,'s^-1'), n=1.81636, w0=(411000,'J/mol'), E0=(213290,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010012616455701177, var=2.361751059865273, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing + Total Standard Deviation in ln(k): 3.106032120495109"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing +Total Standard Deviation in ln(k): 3.106032120495109""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing +Total Standard Deviation in ln(k): 3.106032120495109 +""", +) + +entry( + index = 211, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(5.41807e-55,'s^-1'), n=19.7622, w0=(411000,'J/mol'), E0=(27446.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8741056623815299, var=6.852222922852382, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C',), comment="""BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C + Total Standard Deviation in ln(k): 7.4439904746440275"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C +Total Standard Deviation in ln(k): 7.4439904746440275""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C +Total Standard Deviation in ln(k): 7.4439904746440275 +""", +) + +entry( + index = 212, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(4.11757e-51,'s^-1'), n=18.62, w0=(411000,'J/mol'), E0=(-3661.21,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.0764429706497602, var=41.42278151462463, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 18.119775115958948"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 18.119775115958948""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 18.119775115958948 +""", +) + +entry( + index = 213, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.36708e-49,'s^-1'), n=18.1257, w0=(411000,'J/mol'), E0=(960.095,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9603187865348412, var=25.14377761763613, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R',), comment="""BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 12.465318939864703"""), + rank = 11, + shortDesc = """BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 12.465318939864703""", + longDesc = +""" +BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 12.465318939864703 +""", +) + +entry( + index = 214, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.94832e+10,'s^-1'), n=1.06135, w0=(411000,'J/mol'), E0=(41100,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 215, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.16107e+07,'s^-1'), n=1.51084, w0=(411000,'J/mol'), E0=(132492,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07031731301834021, var=0.6253172834482212, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.7619611378036741"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.7619611378036741""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.7619611378036741 +""", +) + +entry( + index = 216, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C", + kinetics = ArrheniusBM(A=(1.03216e-41,'s^-1'), n=15.8181, w0=(411000,'J/mol'), E0=(1420.92,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9915970831343481, var=14.246497831223486, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C',), comment="""BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C + Total Standard Deviation in ln(k): 10.058228917282271"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C +Total Standard Deviation in ln(k): 10.058228917282271""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C +Total Standard Deviation in ln(k): 10.058228917282271 +""", +) + +entry( + index = 217, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(2.83862e-53,'s^-1'), n=19.1539, w0=(411000,'J/mol'), E0=(-6987.87,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1248737333354304, var=6.546793963987591, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 7.9557721166106665"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 7.9557721166106665""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 7.9557721166106665 +""", +) + +entry( + index = 218, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(2.52014e+06,'s^-1'), n=2.14922, w0=(411000,'J/mol'), E0=(188540,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=9.489587144525358e-17, var=0.39131910560159616, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 1.2540721275743656"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 1.2540721275743656""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 1.2540721275743656 +""", +) + +entry( + index = 219, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H", + kinetics = ArrheniusBM(A=(343.168,'s^-1'), n=2.22949, w0=(411000,'J/mol'), E0=(83163.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01506054755439508, var=3.4270086969065363, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H + Total Standard Deviation in ln(k): 3.749042564372551"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H +Total Standard Deviation in ln(k): 3.749042564372551""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H +Total Standard Deviation in ln(k): 3.749042564372551 +""", +) + +entry( + index = 220, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H", + kinetics = ArrheniusBM(A=(3.77905e+06,'s^-1'), n=0.956373, w0=(411000,'J/mol'), E0=(70489,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0869405042475439, var=5.059198939430216, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H + Total Standard Deviation in ln(k): 4.727626550798202"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H +Total Standard Deviation in ln(k): 4.727626550798202""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H +Total Standard Deviation in ln(k): 4.727626550798202 +""", +) + +entry( + index = 221, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(7.4029e+06,'s^-1'), n=1.55542, w0=(411000,'J/mol'), E0=(153021,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.907989287104467e-16, var=1.8491915360385638, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 2.72613863641576"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.72613863641576""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.72613863641576 +""", +) + +entry( + index = 222, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing", + kinetics = ArrheniusBM(A=(2.60131,'s^-1'), n=3.89201, w0=(411000,'J/mol'), E0=(174308,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13716601479964888, var=28.962668340871275, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing',), comment="""BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing + Total Standard Deviation in ln(k): 11.133516049247637"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 11.133516049247637""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 11.133516049247637 +""", +) + +entry( + index = 223, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing", + kinetics = ArrheniusBM(A=(26050.2,'s^-1'), n=2.36316, w0=(411000,'J/mol'), E0=(138672,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04941074076598725, var=19.25901819364284, Tref=1000.0, N=51, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing',), comment="""BM rule fitted to 51 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing + Total Standard Deviation in ln(k): 8.921947107183138"""), + rank = 11, + shortDesc = """BM rule fitted to 51 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 8.921947107183138""", + longDesc = +""" +BM rule fitted to 51 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 8.921947107183138 +""", +) + +entry( + index = 224, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_3C-inRing", + kinetics = ArrheniusBM(A=(721.5,'s^-1'), n=2.46, w0=(411000,'J/mol'), E0=(36632.9,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 225, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing", + kinetics = ArrheniusBM(A=(391.337,'s^-1'), n=2.37942, w0=(411000,'J/mol'), E0=(80196.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02018788146056969, var=9.133220911344527, Tref=1000.0, N=47, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing',), comment="""BM rule fitted to 47 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing + Total Standard Deviation in ln(k): 6.109277145418531"""), + rank = 11, + shortDesc = """BM rule fitted to 47 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 6.109277145418531""", + longDesc = +""" +BM rule fitted to 47 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 6.109277145418531 +""", +) + +entry( + index = 226, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C", + kinetics = ArrheniusBM(A=(4.52616e+09,'s^-1'), n=1.1775, w0=(411000,'J/mol'), E0=(161389,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0011019876843434524, var=17.56557112726679, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C + Total Standard Deviation in ln(k): 8.404874245907658"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C +Total Standard Deviation in ln(k): 8.404874245907658""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C +Total Standard Deviation in ln(k): 8.404874245907658 +""", +) + +entry( + index = 227, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.05651e+09,'s^-1'), n=0.855, w0=(411000,'J/mol'), E0=(148942,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010169852271363175, var=0.42329395449151763, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.3068568252334345"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.3068568252334345""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.3068568252334345 +""", +) + +entry( + index = 228, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.3681e+08,'s^-1'), n=1.19074, w0=(411000,'J/mol'), E0=(152339,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.690395000648751e-15, var=7.242330208232984, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 5.3950584046062335"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 5.3950584046062335""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 5.3950584046062335 +""", +) + +entry( + index = 229, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.63017e-57,'s^-1'), n=20.4563, w0=(411000,'J/mol'), E0=(15798.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.06296223118798, var=2.7458467633136903, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R',), comment="""BM rule fitted to 31 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R + Total Standard Deviation in ln(k): 5.992725028717855"""), + rank = 11, + shortDesc = """BM rule fitted to 31 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 5.992725028717855""", + longDesc = +""" +BM rule fitted to 31 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 5.992725028717855 +""", +) + +entry( + index = 230, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-3C-1C", + kinetics = ArrheniusBM(A=(1.16503e+09,'s^-1'), n=1.09347, w0=(411000,'J/mol'), E0=(153801,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.3933273817247035e-17, var=1.0687721058499329, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-3C-1C + Total Standard Deviation in ln(k): 2.0725238866767532"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-3C-1C +Total Standard Deviation in ln(k): 2.0725238866767532""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-3C-1C +Total Standard Deviation in ln(k): 2.0725238866767532 +""", +) + +entry( + index = 231, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(7.15013e+08,'s^-1'), n=1.04319, w0=(411000,'J/mol'), E0=(152973,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012346294545952211, var=1.4775853058817954, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_Sp-5R!H-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_Sp-5R!H-3C + Total Standard Deviation in ln(k): 2.4678959451892717"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_Sp-5R!H-3C +Total Standard Deviation in ln(k): 2.4678959451892717""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_Sp-5R!H-3C +Total Standard Deviation in ln(k): 2.4678959451892717 +""", +) + +entry( + index = 232, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(1.84573e+09,'s^-1'), n=0.979515, w0=(411000,'J/mol'), E0=(201281,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.4267953577452687e-15, var=2.6324616864486563, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_N-Sp-5R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 3.252655131949452"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 3.252655131949452""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Int-5R!H-3C_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 3.252655131949452 +""", +) + +entry( + index = 233, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Int-6R!H-5R!H", + kinetics = ArrheniusBM(A=(6.45294e+09,'s^-1'), n=0.956272, w0=(411000,'J/mol'), E0=(178397,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7573309526898815e-15, var=59.80441251619811, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Int-6R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Int-6R!H-5R!H + Total Standard Deviation in ln(k): 15.503280460086799"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Int-6R!H-5R!H +Total Standard Deviation in ln(k): 15.503280460086799""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Int-6R!H-5R!H +Total Standard Deviation in ln(k): 15.503280460086799 +""", +) + +entry( + index = 234, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.42465e+15,'s^-1'), n=-0.642642, w0=(411000,'J/mol'), E0=(165819,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0698137615439801, var=23.36463248890884, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R + Total Standard Deviation in ln(k): 9.865694593539121"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R +Total Standard Deviation in ln(k): 9.865694593539121""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R +Total Standard Deviation in ln(k): 9.865694593539121 +""", +) + +entry( + index = 235, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H", + kinetics = ArrheniusBM(A=(2.5621e+08,'s^-1'), n=1.29514, w0=(411000,'J/mol'), E0=(155221,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00781824116197305, var=1.8966282897672235, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H + Total Standard Deviation in ln(k): 2.7805274505389974"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 2.7805274505389974""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 2.7805274505389974 +""", +) + +entry( + index = 236, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_N-Sp-7R!H-6R!H", + kinetics = ArrheniusBM(A=(4.16964e+08,'s^-1'), n=1.69974, w0=(411000,'J/mol'), E0=(138633,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_N-Sp-7R!H-6R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_N-Sp-7R!H-6R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_N-Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_N-Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 237, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(3528.82,'s^-1'), n=2.67643, w0=(411000,'J/mol'), E0=(142710,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 238, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(99.8918,'s^-1'), n=3.12429, w0=(411000,'J/mol'), E0=(162664,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4126475029112614, var=21.84390991255983, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 10.4064270873874"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 10.4064270873874""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 10.4064270873874 +""", +) + +entry( + index = 239, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C", + kinetics = ArrheniusBM(A=(6.71658e-69,'s^-1'), n=23.9969, w0=(411000,'J/mol'), E0=(8907.41,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1906793402144049, var=6.35263829731135, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C + Total Standard Deviation in ln(k): 5.5319164523277395"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C +Total Standard Deviation in ln(k): 5.5319164523277395""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C +Total Standard Deviation in ln(k): 5.5319164523277395 +""", +) + +entry( + index = 240, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_N-4R!H->C", + kinetics = ArrheniusBM(A=(4.66488e-20,'s^-1'), n=9.0801, w0=(411000,'J/mol'), E0=(117239,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8890209409570795e-15, var=0.0030553665687993894, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_N-4R!H->C + Total Standard Deviation in ln(k): 0.11081247388325362"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_N-4R!H->C +Total Standard Deviation in ln(k): 0.11081247388325362""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_N-4R!H->C +Total Standard Deviation in ln(k): 0.11081247388325362 +""", +) + +entry( + index = 241, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C_Int-3C-1C", + kinetics = ArrheniusBM(A=(2.58303e-19,'s^-1'), n=8.89528, w0=(411000,'J/mol'), E0=(116678,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.6845115513377943e-15, var=0.003055366568775093, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C_Int-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C_Int-3C-1C + Total Standard Deviation in ln(k): 0.11081247388281251"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C_Int-3C-1C +Total Standard Deviation in ln(k): 0.11081247388281251""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C_Int-3C-1C +Total Standard Deviation in ln(k): 0.11081247388281251 +""", +) + +entry( + index = 242, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing", + kinetics = ArrheniusBM(A=(2.22347e-22,'s^-1'), n=10.5306, w0=(411000,'J/mol'), E0=(63585.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.181334768897018, var=8.587462185886405, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing + Total Standard Deviation in ln(k): 11.355490873248147"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing +Total Standard Deviation in ln(k): 11.355490873248147""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing +Total Standard Deviation in ln(k): 11.355490873248147 +""", +) + +entry( + index = 243, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing", + kinetics = ArrheniusBM(A=(5.18059e+09,'s^-1'), n=1.06978, w0=(411000,'J/mol'), E0=(157353,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01419339638653076, var=1.2315485230572414, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing + Total Standard Deviation in ln(k): 2.2604196778063095"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing +Total Standard Deviation in ln(k): 2.2604196778063095""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing +Total Standard Deviation in ln(k): 2.2604196778063095 +""", +) + +entry( + index = 244, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H", + kinetics = ArrheniusBM(A=(2.69419e-66,'s^-1'), n=23.2581, w0=(411000,'J/mol'), E0=(9504.64,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6557188644036495, var=9.979494917520894, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H',), comment="""BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H + Total Standard Deviation in ln(k): 7.980560821479008"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H +Total Standard Deviation in ln(k): 7.980560821479008""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H +Total Standard Deviation in ln(k): 7.980560821479008 +""", +) + +entry( + index = 245, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H", + kinetics = ArrheniusBM(A=(56703.2,'s^-1'), n=2.37205, w0=(411000,'J/mol'), E0=(146043,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008796437834352683, var=0.1371532335660861, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H + Total Standard Deviation in ln(k): 0.7645392996983624"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H +Total Standard Deviation in ln(k): 0.7645392996983624""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H +Total Standard Deviation in ln(k): 0.7645392996983624 +""", +) + +entry( + index = 246, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(169384,'s^-1'), n=2.23256, w0=(411000,'J/mol'), E0=(108593,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 247, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(6.64783e+06,'s^-1'), n=1.32428, w0=(411000,'J/mol'), E0=(50944.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_N-Sp-3C-1C_4R!H-inRing_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 248, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C", + kinetics = ArrheniusBM(A=(1.73399e+09,'s^-1'), n=0.826793, w0=(435000,'J/mol'), E0=(91709.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004089795312932947, var=1.9963927670720945, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C',), comment="""BM rule fitted to 19 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C + Total Standard Deviation in ln(k): 2.842841511408998"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C +Total Standard Deviation in ln(k): 2.842841511408998""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C +Total Standard Deviation in ln(k): 2.842841511408998 +""", +) + +entry( + index = 249, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_N-Sp-6R!H-1C", + kinetics = ArrheniusBM(A=(274,'s^-1'), n=3.09, w0=(435000,'J/mol'), E0=(85396.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_N-Sp-6R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_N-Sp-6R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_N-Sp-6R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_N-Sp-6R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 250, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.73902e+09,'s^-1'), n=0.713983, w0=(435000,'J/mol'), E0=(100785,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0020429727599893606, var=0.19928188772676808, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.9000668824483696"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.9000668824483696""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.9000668824483696 +""", +) + +entry( + index = 251, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C", + kinetics = ArrheniusBM(A=(3.14788e-05,'s^-1'), n=4.46373, w0=(435000,'J/mol'), E0=(2453.77,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4771892801720955, var=7.120007485590531, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C + Total Standard Deviation in ln(k): 6.548271240650651"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 6.548271240650651""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 6.548271240650651 +""", +) + +entry( + index = 252, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(32012.9,'s^-1'), n=2.17201, w0=(435000,'J/mol'), E0=(48782.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05824000524434272, var=2.4367220769922477, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 17 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C + Total Standard Deviation in ln(k): 3.2757238188511963"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 3.2757238188511963""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 3.2757238188511963 +""", +) + +entry( + index = 253, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_4R!H->C", + kinetics = ArrheniusBM(A=(1.234e+06,'s^-1'), n=1.554, w0=(435000,'J/mol'), E0=(97863.6,'J/mol'), Tmin=(600,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 254, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.7135,'s^-1'), n=3.311, w0=(435000,'J/mol'), E0=(124433,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_N-Sp-6R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 255, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.24429e+09,'s^-1'), n=-0.26729, w0=(435000,'J/mol'), E0=(124380,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006694375883480343, var=0.4409491011586226, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.3329062539273913"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.3329062539273913""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.3329062539273913 +""", +) + +entry( + index = 256, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.56e+09,'s^-1'), n=0, w0=(435000,'J/mol'), E0=(90400.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 257, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O", + kinetics = ArrheniusBM(A=(5510.54,'s^-1'), n=1.73997, w0=(435000,'J/mol'), E0=(52117.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.007424362249889667, var=3.633003105012246, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O + Total Standard Deviation in ln(k): 3.8397671137233544"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O +Total Standard Deviation in ln(k): 3.8397671137233544""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O +Total Standard Deviation in ln(k): 3.8397671137233544 +""", +) + +entry( + index = 258, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O", + kinetics = ArrheniusBM(A=(51.3281,'s^-1'), n=2.36038, w0=(435000,'J/mol'), E0=(36770.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.30560139929271085, var=2.398019621922024, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O + Total Standard Deviation in ln(k): 3.872283319628955"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O +Total Standard Deviation in ln(k): 3.872283319628955""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O +Total Standard Deviation in ln(k): 3.872283319628955 +""", +) + +entry( + index = 259, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.10248e+06,'s^-1'), n=1.28767, w0=(435000,'J/mol'), E0=(37994.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.19194503318271833, var=0.7301438167238283, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.1952890686324706"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.1952890686324706""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.1952890686324706 +""", +) + +entry( + index = 260, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_6R!H->O", + kinetics = ArrheniusBM(A=(549,'s^-1'), n=2.21, w0=(435000,'J/mol'), E0=(39169.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_6R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_6R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 261, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_N-6R!H->O", + kinetics = ArrheniusBM(A=(1.62e+06,'s^-1'), n=1.22, w0=(435000,'J/mol'), E0=(44760.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_N-6R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_N-6R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_N-6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_N-6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 262, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.31e+09,'s^-1'), n=1.04, w0=(435000,'J/mol'), E0=(142062,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 263, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.0842e+08,'s^-1'), n=0.437108, w0=(435000,'J/mol'), E0=(95393.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Int-6R!H-5R!H_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 264, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(171026,'s^-1'), n=0.72513, w0=(435000,'J/mol'), E0=(120941,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0004903675179796251, var=0.07120806802292765, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 0.5361924249152471"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 0.5361924249152471""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 0.5361924249152471 +""", +) + +entry( + index = 265, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.35309e+07,'s^-1'), n=0.437108, w0=(435000,'J/mol'), E0=(86700.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 266, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C", + kinetics = ArrheniusBM(A=(216815,'s^-1'), n=1.72227, w0=(435000,'J/mol'), E0=(84587.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005837283917104243, var=4.486832425502775, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C',), comment="""BM rule fitted to 11 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C + Total Standard Deviation in ln(k): 4.261125337342369"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C +Total Standard Deviation in ln(k): 4.261125337342369""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C +Total Standard Deviation in ln(k): 4.261125337342369 +""", +) + +entry( + index = 267, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(8.34091e+10,'s^-1'), n=-0.0685761, w0=(435000,'J/mol'), E0=(99361,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014255303752605506, var=6.460596688148609, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C + Total Standard Deviation in ln(k): 5.131393594848193"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 5.131393594848193""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 5.131393594848193 +""", +) + +entry( + index = 268, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C", + kinetics = ArrheniusBM(A=(2.24722e+07,'s^-1'), n=0.746413, w0=(435000,'J/mol'), E0=(96920.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.6373631156125286e-05, var=0.0426232168393348, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C + Total Standard Deviation in ln(k): 0.4140270369733915"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C +Total Standard Deviation in ln(k): 0.4140270369733915""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C +Total Standard Deviation in ln(k): 0.4140270369733915 +""", +) + +entry( + index = 269, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(4.53671e+14,'s^-1'), n=-1.07459, w0=(435000,'J/mol'), E0=(99737.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 270, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(22.2059,'s^-1'), n=2.82818, w0=(435000,'J/mol'), E0=(40279.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10115238616451377, var=5.301382529514583, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R + Total Standard Deviation in ln(k): 4.870000379092137"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.870000379092137""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.870000379092137 +""", +) + +entry( + index = 271, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(4.09598e+07,'s^-1'), n=0.797425, w0=(435000,'J/mol'), E0=(59737.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.100003639688035e-05, var=1.8266917802100315, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R + Total Standard Deviation in ln(k): 2.7095305788303143"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R +Total Standard Deviation in ln(k): 2.7095305788303143""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R +Total Standard Deviation in ln(k): 2.7095305788303143 +""", +) + +entry( + index = 272, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(7.99029e+09,'s^-1'), n=0.110041, w0=(435000,'J/mol'), E0=(59324.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006608144100340599, var=0.974892103708406, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.9960111246954912"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.9960111246954912""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.9960111246954912 +""", +) + +entry( + index = 273, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(195814,'s^-1'), n=1.30023, w0=(435000,'J/mol'), E0=(56688.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 274, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(100546,'s^-1'), n=0.97162, w0=(435000,'J/mol'), E0=(49380.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.2055290335452586e-14, var=1.159810186916584, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 2.1589890957835087"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 2.1589890957835087""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 2.1589890957835087 +""", +) + +entry( + index = 275, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(3.43509e-08,'s^-1'), n=4.73237, w0=(435000,'J/mol'), E0=(6493.67,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11177503525780397, var=4.7438623689633195, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 4.647236884573407"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.647236884573407""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.647236884573407 +""", +) + +entry( + index = 276, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O_Ext-6R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(7.91926e+06,'s^-1'), n=0.880434, w0=(435000,'J/mol'), E0=(39445.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O_Ext-6R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O_Ext-6R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O_Ext-6R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_7R!H->O_Ext-6R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 277, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.66737e-07,'s^-1'), n=4.75865, w0=(435000,'J/mol'), E0=(6023.63,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.011120979836584215, var=3.4380002900502005, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R + Total Standard Deviation in ln(k): 3.7450909377869865"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R +Total Standard Deviation in ln(k): 3.7450909377869865""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R +Total Standard Deviation in ln(k): 3.7450909377869865 +""", +) + +entry( + index = 278, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.13261e+11,'s^-1'), n=0.244037, w0=(435000,'J/mol'), E0=(146034,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.006065465625166089, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.1561309715939808"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.1561309715939808""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.1561309715939808 +""", +) + +entry( + index = 279, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_6R!H->C", + kinetics = ArrheniusBM(A=(3.23428e+09,'s^-1'), n=0.855988, w0=(435000,'J/mol'), E0=(136566,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 280, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(1.88498e+10,'s^-1'), n=0.531138, w0=(435000,'J/mol'), E0=(129111,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_5R!H->C_Ext-3R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 281, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.19262e+06,'s^-1'), n=1.85331, w0=(411000,'J/mol'), E0=(313583,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.514661905379763e-15, var=178.93539779568823, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-1C-R + Total Standard Deviation in ln(k): 26.81668687429956"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-1C-R +Total Standard Deviation in ln(k): 26.81668687429956""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-1C-R +Total Standard Deviation in ln(k): 26.81668687429956 +""", +) + +entry( + index = 282, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.72654e+11,'s^-1'), n=0.708549, w0=(411000,'J/mol'), E0=(41100,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 283, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.43408e-65,'s^-1'), n=23.3003, w0=(411000,'J/mol'), E0=(41100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=19.991320955161427, var=13.422233267770059, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 57.57407047474596"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 57.57407047474596""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_Sp-7R!H=6R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 57.57407047474596 +""", +) + +entry( + index = 284, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing", + kinetics = ArrheniusBM(A=(2.32515e+07,'s^-1'), n=1.70321, w0=(411000,'J/mol'), E0=(229888,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.014597942516685414, var=0.22330122559168278, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing + Total Standard Deviation in ln(k): 0.9840109785883276"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing +Total Standard Deviation in ln(k): 0.9840109785883276""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing +Total Standard Deviation in ln(k): 0.9840109785883276 +""", +) + +entry( + index = 285, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing", + kinetics = ArrheniusBM(A=(9.29973e+10,'s^-1'), n=0.99796, w0=(411000,'J/mol'), E0=(180036,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04956759818558802, var=15.581763694207444, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing + Total Standard Deviation in ln(k): 8.037981383605812"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing +Total Standard Deviation in ln(k): 8.037981383605812""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing +Total Standard Deviation in ln(k): 8.037981383605812 +""", +) + +entry( + index = 286, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-4R!H-3C", + kinetics = ArrheniusBM(A=(6.75073e+06,'s^-1'), n=1.96509, w0=(411000,'J/mol'), E0=(173341,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-4R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 287, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-3C-1C", + kinetics = ArrheniusBM(A=(4.18415e+06,'s^-1'), n=1.93358, w0=(411000,'J/mol'), E0=(139159,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.8955863034014815, var=482.4080649455928, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-3C-1C + Total Standard Deviation in ln(k): 56.33204806072147"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-3C-1C +Total Standard Deviation in ln(k): 56.33204806072147""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_Int-3C-1C +Total Standard Deviation in ln(k): 56.33204806072147 +""", +) + +entry( + index = 288, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.658e+09,'s^-1'), n=0.699, w0=(411000,'J/mol'), E0=(59612,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 289, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Int-6R!H-1C", + kinetics = ArrheniusBM(A=(3.39093e+07,'s^-1'), n=1.46345, w0=(411000,'J/mol'), E0=(81970.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Int-6R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Int-6R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Int-6R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-5R!H-R_Int-6R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 290, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R_Int-5R!H-1C", + kinetics = ArrheniusBM(A=(78891.1,'s^-1'), n=2.3929, w0=(411000,'J/mol'), E0=(99392.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R_Int-5R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R_Int-5R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R_Int-5R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_3C-inRing_Ext-3C-R_N-Sp-5R!H-3C_Ext-5R!H-R_Ext-6R!H-R_Ext-3C-R_Int-5R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 291, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.04073e+08,'s^-1'), n=1.3511, w0=(411000,'J/mol'), E0=(219994,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7843446624655664, var=29.910434381504363, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 12.934698132410837"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 12.934698132410837""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 12.934698132410837 +""", +) + +entry( + index = 292, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.90325e+12,'s^-1'), n=0.273498, w0=(411000,'J/mol'), E0=(199859,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010752214530844321, var=5.117207707567967, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 4.561976150183224"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.561976150183224""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.561976150183224 +""", +) + +entry( + index = 293, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(8.94266e+11,'s^-1'), n=0.519524, w0=(411000,'J/mol'), E0=(199958,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.786654763449407e-15, var=35.965867722369566, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 12.02270693095096"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 12.02270693095096""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 12.02270693095096 +""", +) + +entry( + index = 294, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_5R!H-inRing", + kinetics = ArrheniusBM(A=(420000,'s^-1'), n=2.094, w0=(411000,'J/mol'), E0=(179990,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_5R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_5R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_5R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_5R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 295, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(3.5087e+11,'s^-1'), n=0.460473, w0=(411000,'J/mol'), E0=(203907,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.602528453014257e-15, var=2.632461686448911, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_N-5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_N-5R!H-inRing + Total Standard Deviation in ln(k): 3.2526551319496098"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 3.2526551319496098""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-3C-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 3.2526551319496098 +""", +) + +entry( + index = 296, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing", + kinetics = ArrheniusBM(A=(6.32736e+11,'s^-1'), n=0.52899, w0=(411000,'J/mol'), E0=(232064,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0395184756449857, var=5.03368028861736, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing + Total Standard Deviation in ln(k): 4.597089165932851"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing +Total Standard Deviation in ln(k): 4.597089165932851""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing +Total Standard Deviation in ln(k): 4.597089165932851 +""", +) + +entry( + index = 297, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(1.01577e+08,'s^-1'), n=1.63477, w0=(411000,'J/mol'), E0=(209048,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.048890514997486e-15, var=298.7983478449594, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_N-5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_N-5R!H-inRing + Total Standard Deviation in ln(k): 34.6534186471431"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 34.6534186471431""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 34.6534186471431 +""", +) + +entry( + index = 298, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(4.57049e+14,'s^-1'), n=-0.506823, w0=(411000,'J/mol'), E0=(197080,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16524201304746614, var=9.021391732077245, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C + Total Standard Deviation in ln(k): 6.436529386678488"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 6.436529386678488""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 6.436529386678488 +""", +) + +entry( + index = 299, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(1.806e+09,'s^-1'), n=1.172, w0=(411000,'J/mol'), E0=(242271,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_N-Sp-5R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 300, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.02078e+09,'s^-1'), n=0.95143, w0=(411000,'J/mol'), E0=(111614,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Ext-3C-R_Int-5R!H-4R!H_N-Sp-5R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 301, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.76188e-12,'s^-1'), n=7.0527, w0=(411000,'J/mol'), E0=(28820.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08213083017003764, var=3.0473446538828086, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R + Total Standard Deviation in ln(k): 3.705953787910698"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R +Total Standard Deviation in ln(k): 3.705953787910698""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R +Total Standard Deviation in ln(k): 3.705953787910698 +""", +) + +entry( + index = 302, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.07051e+11,'s^-1'), n=0.11345, w0=(411000,'J/mol'), E0=(111549,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12081868008693555, var=6.507923994543385, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R',), comment="""BM rule fitted to 27 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R + Total Standard Deviation in ln(k): 5.417770618328708"""), + rank = 11, + shortDesc = """BM rule fitted to 27 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R +Total Standard Deviation in ln(k): 5.417770618328708""", + longDesc = +""" +BM rule fitted to 27 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R +Total Standard Deviation in ln(k): 5.417770618328708 +""", +) + +entry( + index = 303, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(9.37184e+06,'s^-1'), n=1.43598, w0=(411000,'J/mol'), E0=(111176,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 304, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.36207e+07,'s^-1'), n=1.2663, w0=(411000,'J/mol'), E0=(92958.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03702794547819634, var=6.045852238067892, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R + Total Standard Deviation in ln(k): 5.022340752589715"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R +Total Standard Deviation in ln(k): 5.022340752589715""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R +Total Standard Deviation in ln(k): 5.022340752589715 +""", +) + +entry( + index = 305, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(10800,'s^-1'), n=2.04, w0=(411000,'J/mol'), E0=(105994,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 306, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.9e+10,'s^-1'), n=0.87, w0=(411000,'J/mol'), E0=(41100,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 307, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_1C-inRing", + kinetics = ArrheniusBM(A=(2.62799e+09,'s^-1'), n=1.7149, w0=(411000,'J/mol'), E0=(41100,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 308, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing", + kinetics = ArrheniusBM(A=(6.9569e+11,'s^-1'), n=0.0572376, w0=(411000,'J/mol'), E0=(164756,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009825825314485018, var=27.653328754391445, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing',), comment="""BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing + Total Standard Deviation in ln(k): 10.56687457152074"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 10.56687457152074""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 10.56687457152074 +""", +) + +entry( + index = 309, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_1C-inRing", + kinetics = ArrheniusBM(A=(875.817,'s^-1'), n=3.31778, w0=(411000,'J/mol'), E0=(249335,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 310, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing", + kinetics = ArrheniusBM(A=(2.10332e+08,'s^-1'), n=1.45533, w0=(411000,'J/mol'), E0=(199915,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.017683731196587723, var=4.212949108200346, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing',), comment="""BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing + Total Standard Deviation in ln(k): 4.159244415734544"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing +Total Standard Deviation in ln(k): 4.159244415734544""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing +Total Standard Deviation in ln(k): 4.159244415734544 +""", +) + +entry( + index = 311, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R", + kinetics = ArrheniusBM(A=(7.36091e+06,'s^-1'), n=1.92305, w0=(411000,'J/mol'), E0=(208105,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.025213978439405343, var=3.526143596673675, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R + Total Standard Deviation in ln(k): 3.8278489748483184"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 3.8278489748483184""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 3.8278489748483184 +""", +) + +entry( + index = 312, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.55667e-52,'s^-1'), n=18.9464, w0=(411000,'J/mol'), E0=(28918,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6340134285826801, var=6.190045831817436, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R + Total Standard Deviation in ln(k): 6.5807398865976925"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 6.5807398865976925""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 6.5807398865976925 +""", +) + +entry( + index = 313, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(9.32291e-54,'s^-1'), n=19.4486, w0=(411000,'J/mol'), E0=(-600.132,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.5507332151459265, var=32.48343149829907, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 15.322149396681601"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 15.322149396681601""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 15.322149396681601 +""", +) + +entry( + index = 314, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(1.32458e-62,'s^-1'), n=22.1531, w0=(411000,'J/mol'), E0=(21885.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4291539058615245, var=38.652692035380625, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 13.541972576416779"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 13.541972576416779""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 13.541972576416779 +""", +) + +entry( + index = 315, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.04374e-39,'s^-1'), n=14.9813, w0=(411000,'J/mol'), E0=(-17128.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3581248204562306, var=126.17473897971041, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R + Total Standard Deviation in ln(k): 23.418504974089313"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R +Total Standard Deviation in ln(k): 23.418504974089313""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R +Total Standard Deviation in ln(k): 23.418504974089313 +""", +) + +entry( + index = 316, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(4.21582e-59,'s^-1'), n=20.9228, w0=(411000,'J/mol'), E0=(-18473.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1808435655799019, var=29.15978123452567, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R',), comment="""BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 13.79247244192357"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 13.79247244192357""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 13.79247244192357 +""", +) + +entry( + index = 317, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.57811e-36,'s^-1'), n=14.2472, w0=(411000,'J/mol'), E0=(32507.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9085309355333664, var=104.53105457977136, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 22.77923861167643"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 22.77923861167643""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 22.77923861167643 +""", +) + +entry( + index = 318, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_6R!H-inRing", + kinetics = ArrheniusBM(A=(3.239e-08,'s^-1'), n=6.224, w0=(411000,'J/mol'), E0=(128219,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_6R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_6R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_6R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_6R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 319, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing", + kinetics = ArrheniusBM(A=(2.18962e-42,'s^-1'), n=15.9377, w0=(411000,'J/mol'), E0=(9475.46,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.627618578106151, var=11.688908483902742, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing + Total Standard Deviation in ln(k): 10.94349183995111"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing +Total Standard Deviation in ln(k): 10.94349183995111""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing +Total Standard Deviation in ln(k): 10.94349183995111 +""", +) + +entry( + index = 320, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(4.5106e+08,'s^-1'), n=1.31916, w0=(411000,'J/mol'), E0=(142162,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 321, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing", + kinetics = ArrheniusBM(A=(1.21942e+06,'s^-1'), n=1.83, w0=(411000,'J/mol'), E0=(128236,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4342055346384141, var=1.558861193133268, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing + Total Standard Deviation in ln(k): 3.5939678884016217"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing +Total Standard Deviation in ln(k): 3.5939678884016217""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing +Total Standard Deviation in ln(k): 3.5939678884016217 +""", +) + +entry( + index = 322, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_N-1C-inRing", + kinetics = ArrheniusBM(A=(4.52e+08,'s^-1'), n=1.11, w0=(411000,'J/mol'), E0=(139668,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 323, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing", + kinetics = ArrheniusBM(A=(2.20909e-51,'s^-1'), n=18.7777, w0=(411000,'J/mol'), E0=(-12507.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.306583788314028, var=15.88714800028161, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing + Total Standard Deviation in ln(k): 13.786047125578591"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 13.786047125578591""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 13.786047125578591 +""", +) + +entry( + index = 324, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing", + kinetics = ArrheniusBM(A=(1.32824e+15,'s^-1'), n=-1.12142, w0=(411000,'J/mol'), E0=(115493,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2773706537692505, var=6.584938480479951, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing + Total Standard Deviation in ln(k): 5.8412889307738505"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 5.8412889307738505""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 5.8412889307738505 +""", +) + +entry( + index = 325, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(18926.7,'s^-1'), n=2.14067, w0=(411000,'J/mol'), E0=(155806,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.042293669451274794, var=1.7264826442619996, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R + Total Standard Deviation in ln(k): 2.740400919483408"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R +Total Standard Deviation in ln(k): 2.740400919483408""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R +Total Standard Deviation in ln(k): 2.740400919483408 +""", +) + +entry( + index = 326, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.09465e-53,'s^-1'), n=19.3499, w0=(411000,'J/mol'), E0=(-3984.24,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.5791015332331935, var=9.729536015429858, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R + Total Standard Deviation in ln(k): 10.220802377926693"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 10.220802377926693""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 10.220802377926693 +""", +) + +entry( + index = 327, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Int-7R!H-4R!H", + kinetics = ArrheniusBM(A=(69064.5,'s^-1'), n=1.88101, w0=(411000,'J/mol'), E0=(116215,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Int-7R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Int-7R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Int-7R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Int-7R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 328, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R", + kinetics = ArrheniusBM(A=(98.2877,'s^-1'), n=2.17851, w0=(411000,'J/mol'), E0=(71449.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7573309526898815e-15, var=25.78233841156295, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R + Total Standard Deviation in ln(k): 10.17930533887744"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R +Total Standard Deviation in ln(k): 10.17930533887744""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R +Total Standard Deviation in ln(k): 10.17930533887744 +""", +) + +entry( + index = 329, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(1826.68,'s^-1'), n=2.00376, w0=(411000,'J/mol'), E0=(82076.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.182896165358259e-05, var=6.008614819005408, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R + Total Standard Deviation in ln(k): 4.914182028564233"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R +Total Standard Deviation in ln(k): 4.914182028564233""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R +Total Standard Deviation in ln(k): 4.914182028564233 +""", +) + +entry( + index = 330, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(1199.16,'s^-1'), n=2.02105, w0=(411000,'J/mol'), E0=(56792.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.14802029964777058, var=7.0678697389567215, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R + Total Standard Deviation in ln(k): 5.701591816917807"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R +Total Standard Deviation in ln(k): 5.701591816917807""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R +Total Standard Deviation in ln(k): 5.701591816917807 +""", +) + +entry( + index = 331, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(104,'s^-1'), n=2.1, w0=(411000,'J/mol'), E0=(67426.9,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 332, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(2.25777e-57,'s^-1'), n=20.7154, w0=(411000,'J/mol'), E0=(10643.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1051052497558502, var=19.953738426901058, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 11.73171928008063"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 11.73171928008063""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 11.73171928008063 +""", +) + +entry( + index = 333, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(6.17364e+09,'s^-1'), n=1.18155, w0=(411000,'J/mol'), E0=(236276,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0016113701993376941, var=0.5132728471492656, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 1.440302282689433"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 1.440302282689433""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 1.440302282689433 +""", +) + +entry( + index = 334, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1040.17,'s^-1'), n=2.79966, w0=(411000,'J/mol'), E0=(141584,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07407798987715528, var=15.399759999710335, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C',), comment="""BM rule fitted to 48 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C + Total Standard Deviation in ln(k): 8.05321283356965"""), + rank = 11, + shortDesc = """BM rule fitted to 48 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C +Total Standard Deviation in ln(k): 8.05321283356965""", + longDesc = +""" +BM rule fitted to 48 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C +Total Standard Deviation in ln(k): 8.05321283356965 +""", +) + +entry( + index = 335, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(3.47666e-05,'s^-1'), n=4.60587, w0=(411000,'J/mol'), E0=(21197.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6458162484521329, var=2.5267578073656294, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 4.809336406443504"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 4.809336406443504""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 4.809336406443504 +""", +) + +entry( + index = 336, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.19114e+07,'s^-1'), n=0.825772, w0=(411000,'J/mol'), E0=(64126.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06217134588593297, var=4.497382805125185, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R',), comment="""BM rule fitted to 40 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R + Total Standard Deviation in ln(k): 4.407657856568094"""), + rank = 11, + shortDesc = """BM rule fitted to 40 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R +Total Standard Deviation in ln(k): 4.407657856568094""", + longDesc = +""" +BM rule fitted to 40 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R +Total Standard Deviation in ln(k): 4.407657856568094 +""", +) + +entry( + index = 337, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C", + kinetics = ArrheniusBM(A=(706297,'s^-1'), n=2.00342, w0=(411000,'J/mol'), E0=(148524,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.000966495745609887, var=0.2833861409529628, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C + Total Standard Deviation in ln(k): 1.0696295520155852"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C +Total Standard Deviation in ln(k): 1.0696295520155852""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C +Total Standard Deviation in ln(k): 1.0696295520155852 +""", +) + +entry( + index = 338, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.2e-16,'s^-1'), n=7.98, w0=(411000,'J/mol'), E0=(110572,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 339, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.04555e+09,'s^-1'), n=1.46, w0=(411000,'J/mol'), E0=(161493,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.514661905379763e-15, var=80.48558491555974, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C_Ext-3C-R + Total Standard Deviation in ln(k): 17.98523188955043"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 17.98523188955043""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 17.98523188955043 +""", +) + +entry( + index = 340, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.08655e+09,'s^-1'), n=0.75, w0=(411000,'J/mol'), E0=(149570,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.6694644050553874e-15, var=2.316488358032995, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.0512096579310324"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.0512096579310324""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_3C-inRing_Ext-3C-R_Ext-6R!H-R_Ext-7R!H-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.0512096579310324 +""", +) + +entry( + index = 341, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(3.38897e+11,'s^-1'), n=0.320153, w0=(411000,'J/mol'), E0=(153770,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00886095701538189, var=2.7569053964794508, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 3.3509120914519723"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.3509120914519723""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.3509120914519723 +""", +) + +entry( + index = 342, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C", + kinetics = ArrheniusBM(A=(4.28238e-59,'s^-1'), n=20.9359, w0=(411000,'J/mol'), E0=(2615.85,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1035140128347498, var=3.4445245071834267, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C + Total Standard Deviation in ln(k): 6.4933223546903385"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C +Total Standard Deviation in ln(k): 6.4933223546903385""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C +Total Standard Deviation in ln(k): 6.4933223546903385 +""", +) + +entry( + index = 343, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C", + kinetics = ArrheniusBM(A=(3.86363e-62,'s^-1'), n=21.816, w0=(411000,'J/mol'), E0=(8869.23,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.536996122552561, var=6.44458552862221, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C',), comment="""BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C + Total Standard Deviation in ln(k): 6.438494691478881"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C +Total Standard Deviation in ln(k): 6.438494691478881""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C +Total Standard Deviation in ln(k): 6.438494691478881 +""", +) + +entry( + index = 344, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H", + kinetics = ArrheniusBM(A=(2.95072e+09,'s^-1'), n=1.01879, w0=(411000,'J/mol'), E0=(163229,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009670969358962802, var=0.6931422212179202, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H + Total Standard Deviation in ln(k): 1.6933443799309953"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H +Total Standard Deviation in ln(k): 1.6933443799309953""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H +Total Standard Deviation in ln(k): 1.6933443799309953 +""", +) + +entry( + index = 345, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H", + kinetics = ArrheniusBM(A=(2.74742e+12,'s^-1'), n=0.39923, w0=(411000,'J/mol'), E0=(140504,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.108797143227858e-15, var=168.46068539082947, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H + Total Standard Deviation in ln(k): 26.01993881902945"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H +Total Standard Deviation in ln(k): 26.01993881902945""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H +Total Standard Deviation in ln(k): 26.01993881902945 +""", +) + +entry( + index = 346, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.61006e+08,'s^-1'), n=1.29264, w0=(411000,'J/mol'), E0=(155117,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.690395000648751e-15, var=7.408525637180125, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 5.456609608908824"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 5.456609608908824""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_3C-inRing_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 5.456609608908824 +""", +) + +entry( + index = 347, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing", + kinetics = ArrheniusBM(A=(0.0075412,'s^-1'), n=4.37441, w0=(411000,'J/mol'), E0=(170816,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3926778182630178, var=15.598952574552035, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing + Total Standard Deviation in ln(k): 8.904430979973789"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing +Total Standard Deviation in ln(k): 8.904430979973789""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing +Total Standard Deviation in ln(k): 8.904430979973789 +""", +) + +entry( + index = 348, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(4.19465e-59,'s^-1'), n=20.916, w0=(411000,'J/mol'), E0=(8149.94,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.41262461527702676, var=31.23520010963428, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing + Total Standard Deviation in ln(k): 12.240900972171396"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing +Total Standard Deviation in ln(k): 12.240900972171396""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing +Total Standard Deviation in ln(k): 12.240900972171396 +""", +) + +entry( + index = 349, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C", + kinetics = ArrheniusBM(A=(3.64927e+10,'s^-1'), n=0.785, w0=(411000,'J/mol'), E0=(172789,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0011798131909388663, var=0.009237312667628667, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C + Total Standard Deviation in ln(k): 0.19564132623833957"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C +Total Standard Deviation in ln(k): 0.19564132623833957""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C +Total Standard Deviation in ln(k): 0.19564132623833957 +""", +) + +entry( + index = 350, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_Sp-4C-3C", + kinetics = ArrheniusBM(A=(1.03223e+09,'s^-1'), n=1.08556, w0=(411000,'J/mol'), E0=(155199,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01453158003255348, var=1.477585361723857, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_Sp-4C-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_Sp-4C-3C + Total Standard Deviation in ln(k): 2.4733866582891797"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_Sp-4C-3C +Total Standard Deviation in ln(k): 2.4733866582891797""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_Sp-4C-3C +Total Standard Deviation in ln(k): 2.4733866582891797 +""", +) + +entry( + index = 351, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_N-Sp-4C-3C", + kinetics = ArrheniusBM(A=(1.73339e+09,'s^-1'), n=1.15206, w0=(411000,'J/mol'), E0=(205359,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.514661905379763e-15, var=0.6799256397610199, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_N-Sp-4C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_N-Sp-4C-3C + Total Standard Deviation in ln(k): 1.6530565040960854"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_N-Sp-4C-3C +Total Standard Deviation in ln(k): 1.6530565040960854""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-4C-3C_N-Sp-4C-3C +Total Standard Deviation in ln(k): 1.6530565040960854 +""", +) + +entry( + index = 352, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(7.423e+08,'s^-1'), n=1.522, w0=(411000,'J/mol'), E0=(41100,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 353, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(8.964e+07,'s^-1'), n=1.633, w0=(411000,'J/mol'), E0=(139333,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_3C-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 354, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.61982e+11,'s^-1'), n=0.625535, w0=(411000,'J/mol'), E0=(167204,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.5302300558753372, var=27.86480318540388, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R + Total Standard Deviation in ln(k): 19.4523444062821"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 19.4523444062821""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 19.4523444062821 +""", +) + +entry( + index = 355, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_Int-5C-3C", + kinetics = ArrheniusBM(A=(8.29281e+08,'s^-1'), n=1.30976, w0=(411000,'J/mol'), E0=(180720,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.1631957148417866e-15, var=69.73498940962418, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_Int-5C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_Int-5C-3C + Total Standard Deviation in ln(k): 16.741037108001866"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_Int-5C-3C +Total Standard Deviation in ln(k): 16.741037108001866""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_Int-5C-3C +Total Standard Deviation in ln(k): 16.741037108001866 +""", +) + +entry( + index = 356, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing", + kinetics = ArrheniusBM(A=(116313,'s^-1'), n=2.43845, w0=(411000,'J/mol'), E0=(151525,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0013719289980274043, var=2.172824079862177, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing + Total Standard Deviation in ln(k): 2.9585272592292773"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing +Total Standard Deviation in ln(k): 2.9585272592292773""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing +Total Standard Deviation in ln(k): 2.9585272592292773 +""", +) + +entry( + index = 357, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing", + kinetics = ArrheniusBM(A=(1.45582e-66,'s^-1'), n=23.2264, w0=(411000,'J/mol'), E0=(-18782,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.4955488072615695, var=11.265911309567263, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing + Total Standard Deviation in ln(k): 10.486499571708224"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing +Total Standard Deviation in ln(k): 10.486499571708224""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing +Total Standard Deviation in ln(k): 10.486499571708224 +""", +) + +entry( + index = 358, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.55379e-06,'s^-1'), n=5.43883, w0=(411000,'J/mol'), E0=(118995,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 359, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C", + kinetics = ArrheniusBM(A=(6.28339e+08,'s^-1'), n=0.952519, w0=(435000,'J/mol'), E0=(89508.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005531443939448918, var=2.337033605188413, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C + Total Standard Deviation in ln(k): 3.0786086836288065"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C +Total Standard Deviation in ln(k): 3.0786086836288065""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C +Total Standard Deviation in ln(k): 3.0786086836288065 +""", +) + +entry( + index = 360, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C", + kinetics = ArrheniusBM(A=(1.03876e+10,'s^-1'), n=0.620438, w0=(435000,'J/mol'), E0=(99953.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0013235937995983926, var=0.279855497232683, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C + Total Standard Deviation in ln(k): 1.0638579380065998"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C +Total Standard Deviation in ln(k): 1.0638579380065998""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C +Total Standard Deviation in ln(k): 1.0638579380065998 +""", +) + +entry( + index = 361, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C", + kinetics = ArrheniusBM(A=(4.6871e+09,'s^-1'), n=0.645198, w0=(435000,'J/mol'), E0=(101424,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.580117586697306e-06, var=0.18398009708210997, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C + Total Standard Deviation in ln(k): 0.8599005433098691"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C +Total Standard Deviation in ln(k): 0.8599005433098691""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C +Total Standard Deviation in ln(k): 0.8599005433098691 +""", +) + +entry( + index = 362, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(7.66667e+08,'s^-1'), n=0.75, w0=(435000,'J/mol'), E0=(83876,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 363, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(5.91667e+08,'s^-1'), n=0.686, w0=(435000,'J/mol'), E0=(36490.3,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 364, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5133.33,'s^-1'), n=2.338, w0=(435000,'J/mol'), E0=(42219.3,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 365, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(21.1933,'s^-1'), n=2.81162, w0=(435000,'J/mol'), E0=(58082.4,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 366, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.95845e+06,'s^-1'), n=1.14601, w0=(435000,'J/mol'), E0=(37400.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.556264522968056, var=125.22118874967111, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 38.90646778636996"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 38.90646778636996""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 38.90646778636996 +""", +) + +entry( + index = 367, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(8848.43,'s^-1'), n=2.35115, w0=(435000,'J/mol'), E0=(47223.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05983542338355077, var=4.147096627310405, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 12 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 4.23286726947673"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 4.23286726947673""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 4.23286726947673 +""", +) + +entry( + index = 368, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(2.21799e+08,'s^-1'), n=1.09942, w0=(435000,'J/mol'), E0=(61718.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.745805162314537e-05, var=3.511614508295888, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R + Total Standard Deviation in ln(k): 3.756878032376596"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.756878032376596""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.756878032376596 +""", +) + +entry( + index = 369, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.26811e+10,'s^-1'), n=0.439003, w0=(435000,'J/mol'), E0=(61396.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009062957198920285, var=1.0485638081992423, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 2.075608034216947"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.075608034216947""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.075608034216947 +""", +) + +entry( + index = 370, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.95e+08,'s^-1'), n=0, w0=(435000,'J/mol'), E0=(126320,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 371, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(628,'s^-1'), n=2.2, w0=(435000,'J/mol'), E0=(48618.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 372, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-8R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(557,'s^-1'), n=1.8, w0=(435000,'J/mol'), E0=(45083.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-8R!H-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-8R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-8R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_6R!H->O_Ext-8R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 373, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.24399e-08,'s^-1'), n=5.03824, w0=(435000,'J/mol'), E0=(5164.86,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.017863011894803615, var=3.337092796022325, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 3.707074121112904"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 3.707074121112904""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 3.707074121112904 +""", +) + +entry( + index = 374, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_6R!H->O", + kinetics = ArrheniusBM(A=(72300,'s^-1'), n=1.65, w0=(435000,'J/mol'), E0=(32457.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_6R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_6R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 375, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_N-6R!H->O", + kinetics = ArrheniusBM(A=(1.48e+06,'s^-1'), n=1.22, w0=(435000,'J/mol'), E0=(38207.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_N-6R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_N-6R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_N-6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-1C-R_Ext-1C-R_N-6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 376, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.69136e+06,'s^-1'), n=0.437108, w0=(435000,'J/mol'), E0=(122643,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_4R!H->C_Ext-3R!H-R_Ext-4C-R_Ext-5R!H-R_Ext-6R!H-R_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 377, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H", + kinetics = ArrheniusBM(A=(221338,'s^-1'), n=1.71888, w0=(435000,'J/mol'), E0=(84569.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005660858420503035, var=4.513159609029384, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H + Total Standard Deviation in ln(k): 4.273122212284589"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H +Total Standard Deviation in ln(k): 4.273122212284589""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H +Total Standard Deviation in ln(k): 4.273122212284589 +""", +) + +entry( + index = 378, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_N-Sp-6C-3R!H", + kinetics = ArrheniusBM(A=(300.781,'s^-1'), n=2.76092, w0=(435000,'J/mol'), E0=(88466.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_N-Sp-6C-3R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_N-Sp-6C-3R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_N-Sp-6C-3R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_N-Sp-6C-3R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 379, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.30387e+10,'s^-1'), n=0.259039, w0=(435000,'J/mol'), E0=(97923.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-9.053131366243684e-05, var=0.6921867645320384, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.6681221892754037"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.6681221892754037""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.6681221892754037 +""", +) + +entry( + index = 380, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R", + kinetics = ArrheniusBM(A=(3.01549e+14,'s^-1'), n=-1.05193, w0=(435000,'J/mol'), E0=(107107,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 381, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(7.14711e+08,'s^-1'), n=0.332878, w0=(435000,'J/mol'), E0=(102830,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-5R!H-R_6R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 382, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(750011,'s^-1'), n=1.64735, w0=(435000,'J/mol'), E0=(47136.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10025873825017419, var=4.664288215499689, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 4.5815253564260825"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.5815253564260825""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 4.5815253564260825 +""", +) + +entry( + index = 383, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(2026.74,'s^-1'), n=2.70023, w0=(435000,'J/mol'), E0=(57989.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 384, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(605046,'s^-1'), n=1.43896, w0=(435000,'J/mol'), E0=(48244.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18347928702532493, var=6.057244153423674, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 5.394950791454645"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 5.394950791454645""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 5.394950791454645 +""", +) + +entry( + index = 385, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(4.706e+06,'s^-1'), n=0.937076, w0=(435000,'J/mol'), E0=(64628,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 386, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.86198e+06,'s^-1'), n=1.12731, w0=(435000,'J/mol'), E0=(52842.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 387, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(9.53732e+06,'s^-1'), n=1.02876, w0=(435000,'J/mol'), E0=(53673.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 388, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(2.62975e+08,'s^-1'), n=0.649005, w0=(435000,'J/mol'), E0=(62880.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-6R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 389, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(9.11076e+08,'s^-1'), n=0.421138, w0=(435000,'J/mol'), E0=(56278.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 390, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(173676,'s^-1'), n=0.900233, w0=(435000,'J/mol'), E0=(53205.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-6R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 391, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(3.93409e-07,'s^-1'), n=4.53645, w0=(435000,'J/mol'), E0=(3620.86,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9686968826674995, var=17.81434365448546, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 10.89530545780899"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 10.89530545780899""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 10.89530545780899 +""", +) + +entry( + index = 392, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_9R!H->C", + kinetics = ArrheniusBM(A=(285336,'s^-1'), n=0.857309, w0=(435000,'J/mol'), E0=(52842.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 393, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_N-9R!H->C", + kinetics = ArrheniusBM(A=(7.73767e+08,'s^-1'), n=-0.331238, w0=(435000,'J/mol'), E0=(42141.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_N-9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 394, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(192770,'s^-1'), n=1.23024, w0=(435000,'J/mol'), E0=(38151.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_Int-7R!H-3R!H_N-7R!H->O_Ext-3R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 395, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.03208e+12,'s^-1'), n=0.140233, w0=(435000,'J/mol'), E0=(149838,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-3R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 396, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing", + kinetics = ArrheniusBM(A=(8.35153e+10,'s^-1'), n=0.707499, w0=(411000,'J/mol'), E0=(241277,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024718216590170053, var=0.3636836520014926, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing + Total Standard Deviation in ln(k): 1.271085411235675"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 1.271085411235675""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 1.271085411235675 +""", +) + +entry( + index = 397, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_N-3C-inRing", + kinetics = ArrheniusBM(A=(191.5,'s^-1'), n=3.05, w0=(411000,'J/mol'), E0=(208747,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_N-3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_N-3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 398, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.65505e+11,'s^-1'), n=0.822983, w0=(411000,'J/mol'), E0=(182392,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.846876143357608e-14, var=42.12869312856673, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-7R!H-R + Total Standard Deviation in ln(k): 13.012057776148819"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-7R!H-R +Total Standard Deviation in ln(k): 13.012057776148819""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-7R!H-R +Total Standard Deviation in ln(k): 13.012057776148819 +""", +) + +entry( + index = 399, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.1342e+11,'s^-1'), n=0.790506, w0=(411000,'J/mol'), E0=(182304,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7221843336360837e-14, var=54.64854356810548, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 14.819934543654572"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 14.819934543654572""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_N-7R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 14.819934543654572 +""", +) + +entry( + index = 400, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_5R!H-inRing", + kinetics = ArrheniusBM(A=(375845,'s^-1'), n=2.35203, w0=(411000,'J/mol'), E0=(200736,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_5R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_5R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_5R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_5R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 401, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(4.76029e+09,'s^-1'), n=0.859089, w0=(411000,'J/mol'), E0=(235406,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=14.14617574107582, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_N-5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_N-5R!H-inRing + Total Standard Deviation in ln(k): 7.5400897264538225"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 7.5400897264538225""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-5R!H-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 7.5400897264538225 +""", +) + +entry( + index = 402, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.76675e+12,'s^-1'), n=0.355429, w0=(411000,'J/mol'), E0=(196036,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7573309526898815e-15, var=11.898357620908873, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 6.915132380005717"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 6.915132380005717""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-4R!H-3C_Ext-1C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 6.915132380005717 +""", +) + +entry( + index = 403, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.54098e+10,'s^-1'), n=1.02289, w0=(411000,'J/mol'), E0=(243584,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-4R!H-R_5R!H-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 404, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.03e+09,'s^-1'), n=1.31, w0=(411000,'J/mol'), E0=(177464,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 405, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_5R!H-inRing", + kinetics = ArrheniusBM(A=(7.5e+08,'s^-1'), n=0.835, w0=(411000,'J/mol'), E0=(178125,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_5R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_5R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_5R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_5R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 406, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(2.31128e-53,'s^-1'), n=19.4746, w0=(411000,'J/mol'), E0=(33421.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.029323810759526e-15, var=29.110037171839704, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H-inRing + Total Standard Deviation in ln(k): 10.816291160933911"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H-inRing +Total Standard Deviation in ln(k): 10.816291160933911""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_N-4R!H-inRing_N-3C-inRing_Int-3C-1C_Ext-3C-R_Sp-5R!H-3C_N-5R!H-inRing +Total Standard Deviation in ln(k): 10.816291160933911 +""", +) + +entry( + index = 407, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(135526,'s^-1'), n=2.09917, w0=(411000,'J/mol'), E0=(72645.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_Sp-5R!H-=3C_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 408, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing", + kinetics = ArrheniusBM(A=(384933,'s^-1'), n=2.03445, w0=(411000,'J/mol'), E0=(133381,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0039511199329899304, var=8.964536629858936, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing + Total Standard Deviation in ln(k): 6.012271863315848"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing +Total Standard Deviation in ln(k): 6.012271863315848""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing +Total Standard Deviation in ln(k): 6.012271863315848 +""", +) + +entry( + index = 409, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(715246,'s^-1'), n=1.72555, w0=(411000,'J/mol'), E0=(89363.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06638675968171073, var=3.5551353037787297, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing',), comment="""BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing + Total Standard Deviation in ln(k): 3.9467422111897195"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 3.9467422111897195""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 3.9467422111897195 +""", +) + +entry( + index = 410, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C", + kinetics = ArrheniusBM(A=(1.71095e+10,'s^-1'), n=0.35101, w0=(411000,'J/mol'), E0=(104106,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.059123513100317, var=10.714913874004335, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C + Total Standard Deviation in ln(k): 6.7107797840079915"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C +Total Standard Deviation in ln(k): 6.7107797840079915""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C +Total Standard Deviation in ln(k): 6.7107797840079915 +""", +) + +entry( + index = 411, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(1655.27,'s^-1'), n=2.42251, w0=(411000,'J/mol'), E0=(77613.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=12.821237199397752, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_N-6R!H->C + Total Standard Deviation in ln(k): 7.1783058212729856"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_N-6R!H->C +Total Standard Deviation in ln(k): 7.1783058212729856""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_N-6R!H->C +Total Standard Deviation in ln(k): 7.1783058212729856 +""", +) + +entry( + index = 412, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.34654e+13,'s^-1'), n=-0.297776, w0=(411000,'J/mol'), E0=(172437,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.804498668245169, var=79.58786606104867, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R + Total Standard Deviation in ln(k): 19.906002372073004"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 19.906002372073004""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 19.906002372073004 +""", +) + +entry( + index = 413, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.5242e+06,'s^-1'), n=1.7546, w0=(411000,'J/mol'), E0=(145723,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07764089534213643, var=1.3478400397824717, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R + Total Standard Deviation in ln(k): 2.522505152020604"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 2.522505152020604""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 2.522505152020604 +""", +) + +entry( + index = 414, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.04149e+10,'s^-1'), n=0.999348, w0=(411000,'J/mol'), E0=(197062,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010417285039057264, var=2.279717561882543, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R + Total Standard Deviation in ln(k): 3.0295134946165634"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 3.0295134946165634""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 3.0295134946165634 +""", +) + +entry( + index = 415, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(5200,'s^-1'), n=2.49, w0=(411000,'J/mol'), E0=(210988,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 416, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.43267e+10,'s^-1'), n=0.89195, w0=(411000,'J/mol'), E0=(202385,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00018314710545991875, var=2.0502310118016003, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R + Total Standard Deviation in ln(k): 2.8709657034239555"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 2.8709657034239555""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 2.8709657034239555 +""", +) + +entry( + index = 417, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(55151.7,'s^-1'), n=2.33227, w0=(411000,'J/mol'), E0=(212072,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 418, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.06827e+08,'s^-1'), n=1.41461, w0=(411000,'J/mol'), E0=(206909,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.602528453014257e-15, var=1.792278026969943, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 2.683858899634646"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.683858899634646""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_N-3C-inRing_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.683858899634646 +""", +) + +entry( + index = 419, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing", + kinetics = ArrheniusBM(A=(1.10981e-58,'s^-1'), n=20.7861, w0=(411000,'J/mol'), E0=(20409.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8298591631807296, var=6.5817626352075465, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing + Total Standard Deviation in ln(k): 7.228210325980089"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing +Total Standard Deviation in ln(k): 7.228210325980089""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing +Total Standard Deviation in ln(k): 7.228210325980089 +""", +) + +entry( + index = 420, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing", + kinetics = ArrheniusBM(A=(2.48808,'s^-1'), n=3.50854, w0=(411000,'J/mol'), E0=(139526,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014556055480879267, var=1.6681099751382131, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing + Total Standard Deviation in ln(k): 2.6257952461158522"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing +Total Standard Deviation in ln(k): 2.6257952461158522""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing +Total Standard Deviation in ln(k): 2.6257952461158522 +""", +) + +entry( + index = 421, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_1C-inRing", + kinetics = ArrheniusBM(A=(2.21729e+09,'s^-1'), n=1.2167, w0=(411000,'J/mol'), E0=(222065,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 422, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing", + kinetics = ArrheniusBM(A=(537046,'s^-1'), n=2.06148, w0=(411000,'J/mol'), E0=(149768,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008107878889372994, var=0.18888398391553898, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing + Total Standard Deviation in ln(k): 0.8916451582663203"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing +Total Standard Deviation in ln(k): 0.8916451582663203""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing +Total Standard Deviation in ln(k): 0.8916451582663203 +""", +) + +entry( + index = 423, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing", + kinetics = ArrheniusBM(A=(2.4403e-06,'s^-1'), n=5.61728, w0=(411000,'J/mol'), E0=(150266,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.23234970758858214, var=76.651170471253, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing + Total Standard Deviation in ln(k): 18.135379983239506"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing +Total Standard Deviation in ln(k): 18.135379983239506""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing +Total Standard Deviation in ln(k): 18.135379983239506 +""", +) + +entry( + index = 424, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3C-inRing", + kinetics = ArrheniusBM(A=(240,'s^-1'), n=2.932, w0=(411000,'J/mol'), E0=(174552,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 425, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(3.45e+06,'s^-1'), n=1.572, w0=(411000,'J/mol'), E0=(166835,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_Sp-6R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_Sp-6R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 426, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_N-Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(65110,'s^-1'), n=2.209, w0=(411000,'J/mol'), E0=(100963,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_N-Sp-6R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_N-Sp-6R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_N-Sp-4R!H-1C_Ext-3C-R_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 427, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H", + kinetics = ArrheniusBM(A=(6.9946e+07,'s^-1'), n=1.62993, w0=(411000,'J/mol'), E0=(87055.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005185499231412631, var=60.67524021007497, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H + Total Standard Deviation in ln(k): 15.628775082541813"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H +Total Standard Deviation in ln(k): 15.628775082541813""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H +Total Standard Deviation in ln(k): 15.628775082541813 +""", +) + +entry( + index = 428, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H", + kinetics = ArrheniusBM(A=(6.65027e-54,'s^-1'), n=19.2199, w0=(411000,'J/mol'), E0=(-993.887,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7121442869669025, var=13.671573365525829, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H',), comment="""BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H + Total Standard Deviation in ln(k): 9.201833396898667"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H +Total Standard Deviation in ln(k): 9.201833396898667""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H +Total Standard Deviation in ln(k): 9.201833396898667 +""", +) + +entry( + index = 429, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H", + kinetics = ArrheniusBM(A=(5.13234e-76,'s^-1'), n=26.1817, w0=(411000,'J/mol'), E0=(-43549.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.527743566977079, var=38.39743024830779, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H + Total Standard Deviation in ln(k): 23.798713346671583"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H +Total Standard Deviation in ln(k): 23.798713346671583""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H +Total Standard Deviation in ln(k): 23.798713346671583 +""", +) + +entry( + index = 430, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C", + kinetics = ArrheniusBM(A=(7.07809e-34,'s^-1'), n=13.5311, w0=(411000,'J/mol'), E0=(16576.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.8017570734031807, var=300.358454164588, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C + Total Standard Deviation in ln(k): 44.29592171340741"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C +Total Standard Deviation in ln(k): 44.29592171340741""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C +Total Standard Deviation in ln(k): 44.29592171340741 +""", +) + +entry( + index = 431, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(9.37e+06,'s^-1'), n=1.6, w0=(411000,'J/mol'), E0=(139726,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Sp-7R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Sp-7R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 432, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_N-Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(1.08e+06,'s^-1'), n=1.99, w0=(411000,'J/mol'), E0=(173335,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_N-Sp-7R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_N-Sp-7R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 433, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing", + kinetics = ArrheniusBM(A=(7.85841e+10,'s^-1'), n=0.620824, w0=(411000,'J/mol'), E0=(180240,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.013569789216041206, var=15.919304697354198, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing + Total Standard Deviation in ln(k): 8.032788108207692"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing +Total Standard Deviation in ln(k): 8.032788108207692""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing +Total Standard Deviation in ln(k): 8.032788108207692 +""", +) + +entry( + index = 434, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_N-1C-inRing", + kinetics = ArrheniusBM(A=(2670,'s^-1'), n=1.94, w0=(411000,'J/mol'), E0=(78656.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 435, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_3C-inRing", + kinetics = ArrheniusBM(A=(1.36e+08,'s^-1'), n=1.39, w0=(411000,'J/mol'), E0=(147916,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 436, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_N-3C-inRing", + kinetics = ArrheniusBM(A=(1.107e+09,'s^-1'), n=0.879, w0=(411000,'J/mol'), E0=(128066,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_N-3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_N-3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-1C-R_1C-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 437, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(1.80655e-61,'s^-1'), n=21.7603, w0=(411000,'J/mol'), E0=(-16586.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.28415298096258196, var=55.709797472318215, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C + Total Standard Deviation in ln(k): 15.677093587091532"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C +Total Standard Deviation in ln(k): 15.677093587091532""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C +Total Standard Deviation in ln(k): 15.677093587091532 +""", +) + +entry( + index = 438, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(9.54886e+11,'s^-1'), n=0.269652, w0=(411000,'J/mol'), E0=(182745,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.027217561771662614, var=9.458697983435117, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C + Total Standard Deviation in ln(k): 6.233947825403504"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 6.233947825403504""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 6.233947825403504 +""", +) + +entry( + index = 439, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1.11e+06,'s^-1'), n=1.64, w0=(411000,'J/mol'), E0=(118531,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 440, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(40333.3,'s^-1'), n=1.9, w0=(411000,'J/mol'), E0=(78656.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Sp-6R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Sp-6R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 441, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_N-Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(4522.73,'s^-1'), n=2.241, w0=(411000,'J/mol'), E0=(79402.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=9.618399503357528e-14, var=4.112370340645024, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_N-Sp-6R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_N-Sp-6R!H-3C + Total Standard Deviation in ln(k): 4.065398274856922"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 4.065398274856922""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_N-1C-inRing_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 4.065398274856922 +""", +) + +entry( + index = 442, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(175.851,'s^-1'), n=2.76726, w0=(411000,'J/mol'), E0=(150797,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0591143599406187, var=2.3148986794803834, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.1986910821342045"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.1986910821342045""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.1986910821342045 +""", +) + +entry( + index = 443, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.21703e+08,'s^-1'), n=1.35316, w0=(411000,'J/mol'), E0=(150102,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.194591608231832e-15, var=0.3386105707970163, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 1.1665604417252655"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.1665604417252655""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.1665604417252655 +""", +) + +entry( + index = 444, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing", + kinetics = ArrheniusBM(A=(1.01255e+11,'s^-1'), n=0.635492, w0=(411000,'J/mol'), E0=(135508,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09902827688777566, var=0.08652270454441036, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing + Total Standard Deviation in ln(k): 0.8385024163434938"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing +Total Standard Deviation in ln(k): 0.8385024163434938""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing +Total Standard Deviation in ln(k): 0.8385024163434938 +""", +) + +entry( + index = 445, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing", + kinetics = ArrheniusBM(A=(1.33475e-54,'s^-1'), n=19.4696, w0=(411000,'J/mol'), E0=(29347,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.44928989990144425, var=14.296940605416598, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing + Total Standard Deviation in ln(k): 8.709032118135939"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing +Total Standard Deviation in ln(k): 8.709032118135939""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing +Total Standard Deviation in ln(k): 8.709032118135939 +""", +) + +entry( + index = 446, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R_Ext-8R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(4.66898,'s^-1'), n=2.29768, w0=(411000,'J/mol'), E0=(67867,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R_Ext-8R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R_Ext-8R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R_Ext-8R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-3C-R_Ext-8R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 447, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(5470,'s^-1'), n=1.94, w0=(411000,'J/mol'), E0=(94139.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 448, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(233.246,'s^-1'), n=2.04524, w0=(411000,'J/mol'), E0=(70972.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.108797143227858e-15, var=25.78233841156287, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 10.179305338877423"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 10.179305338877423""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 10.179305338877423 +""", +) + +entry( + index = 449, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(344.078,'s^-1'), n=2.05418, w0=(411000,'J/mol'), E0=(55236.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.887984046863765, var=78.77288225900668, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 32.586773214289785"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 32.586773214289785""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_N-Sp-7R!H=6R!H_Ext-1C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 32.586773214289785 +""", +) + +entry( + index = 450, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.51882e+13,'s^-1'), n=-0.0209574, w0=(411000,'J/mol'), E0=(155857,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009029934674495876, var=3.1124017860049142, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.559441984571133"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.559441984571133""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.559441984571133 +""", +) + +entry( + index = 451, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(4.33698e-71,'s^-1'), n=24.7531, w0=(411000,'J/mol'), E0=(-20602.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8656698587367897, var=6.878747640803367, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 7.4329420976853315"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 7.4329420976853315""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 7.4329420976853315 +""", +) + +entry( + index = 452, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(2.27469e+08,'s^-1'), n=1.59713, w0=(411000,'J/mol'), E0=(153543,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.040609914000723536, var=5.722135725524844, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C + Total Standard Deviation in ln(k): 4.897558937422459"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C +Total Standard Deviation in ln(k): 4.897558937422459""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C +Total Standard Deviation in ln(k): 4.897558937422459 +""", +) + +entry( + index = 453, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(1.09e+11,'s^-1'), n=0.703, w0=(411000,'J/mol'), E0=(41100,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-Sp-6R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-Sp-6R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 454, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C", + kinetics = ArrheniusBM(A=(3.10894e+08,'s^-1'), n=1.59264, w0=(411000,'J/mol'), E0=(238900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.8767745408805217e-15, var=0.0005885213501385992, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C + Total Standard Deviation in ln(k): 0.04863378838144642"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C +Total Standard Deviation in ln(k): 0.04863378838144642""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C +Total Standard Deviation in ln(k): 0.04863378838144642 +""", +) + +entry( + index = 455, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C", + kinetics = ArrheniusBM(A=(1.22664e+11,'s^-1'), n=0.770379, w0=(411000,'J/mol'), E0=(233652,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7847892488256607e-15, var=0.01218497527050402, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C + Total Standard Deviation in ln(k): 0.22129383517089163"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C +Total Standard Deviation in ln(k): 0.22129383517089163""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C +Total Standard Deviation in ln(k): 0.22129383517089163 +""", +) + +entry( + index = 456, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(8.48559,'s^-1'), n=3.41616, w0=(411000,'J/mol'), E0=(138488,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0960940443586556, var=8.871690520261525, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R',), comment="""BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R + Total Standard Deviation in ln(k): 6.212622570815795"""), + rank = 11, + shortDesc = """BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R +Total Standard Deviation in ln(k): 6.212622570815795""", + longDesc = +""" +BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R +Total Standard Deviation in ln(k): 6.212622570815795 +""", +) + +entry( + index = 457, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.30201e+08,'s^-1'), n=1.13171, w0=(411000,'J/mol'), E0=(124400,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.015770342243151336, var=79.0640628867512, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R + Total Standard Deviation in ln(k): 17.865322336741343"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 17.865322336741343""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 17.865322336741343 +""", +) + +entry( + index = 458, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.50161e+10,'s^-1'), n=0.780693, w0=(411000,'J/mol'), E0=(175989,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006098182399097379, var=23.609251502800483, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R + Total Standard Deviation in ln(k): 9.756199946970844"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R +Total Standard Deviation in ln(k): 9.756199946970844""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R +Total Standard Deviation in ln(k): 9.756199946970844 +""", +) + +entry( + index = 459, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(4.8432e+08,'s^-1'), n=0.666516, w0=(411000,'J/mol'), E0=(53921.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0748182869102846, var=1.5063702844306015, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C + Total Standard Deviation in ln(k): 2.648482756152047"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C +Total Standard Deviation in ln(k): 2.648482756152047""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C +Total Standard Deviation in ln(k): 2.648482756152047 +""", +) + +entry( + index = 460, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(403802,'s^-1'), n=1.7686, w0=(411000,'J/mol'), E0=(45742.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 461, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C", + kinetics = ArrheniusBM(A=(4.30404e+07,'s^-1'), n=0.656601, w0=(411000,'J/mol'), E0=(65416.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06755490520885192, var=4.895633934409995, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C',), comment="""BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C + Total Standard Deviation in ln(k): 4.60542870990686"""), + rank = 11, + shortDesc = """BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C +Total Standard Deviation in ln(k): 4.60542870990686""", + longDesc = +""" +BM rule fitted to 36 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C +Total Standard Deviation in ln(k): 4.60542870990686 +""", +) + +entry( + index = 462, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(16.2379,'s^-1'), n=2.60422, w0=(411000,'J/mol'), E0=(50682.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0018544902149090715, var=1.4905945717675486, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C + Total Standard Deviation in ln(k): 2.4522387415381663"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C +Total Standard Deviation in ln(k): 2.4522387415381663""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C +Total Standard Deviation in ln(k): 2.4522387415381663 +""", +) + +entry( + index = 463, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H", + kinetics = ArrheniusBM(A=(264618,'s^-1'), n=2.06864, w0=(411000,'J/mol'), E0=(146387,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04231211104410312, var=0.9373253728937793, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H + Total Standard Deviation in ln(k): 2.047207439356206"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H +Total Standard Deviation in ln(k): 2.047207439356206""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H +Total Standard Deviation in ln(k): 2.047207439356206 +""", +) + +entry( + index = 464, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H", + kinetics = ArrheniusBM(A=(619277,'s^-1'), n=2.04356, w0=(411000,'J/mol'), E0=(148895,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.043753626584753985, var=0.2978860801850417, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H + Total Standard Deviation in ln(k): 1.204096910449502"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H +Total Standard Deviation in ln(k): 1.204096910449502""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H +Total Standard Deviation in ln(k): 1.204096910449502 +""", +) + +entry( + index = 465, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C", + kinetics = ArrheniusBM(A=(6.64662e+12,'s^-1'), n=0.0217215, w0=(411000,'J/mol'), E0=(152222,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.011065965414880325, var=0.09785938614189518, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C + Total Standard Deviation in ln(k): 0.6549348810420694"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C +Total Standard Deviation in ln(k): 0.6549348810420694""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C +Total Standard Deviation in ln(k): 0.6549348810420694 +""", +) + +entry( + index = 466, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(6.52411e+10,'s^-1'), n=0.456173, w0=(411000,'J/mol'), E0=(153392,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7573309526898814e-16, var=1.8491915360388114, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.7261386364159406"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.7261386364159406""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.7261386364159406 +""", +) + +entry( + index = 467, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C", + kinetics = ArrheniusBM(A=(6.12521e+08,'s^-1'), n=1.09546, w0=(411000,'J/mol'), E0=(155285,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00708960926879331, var=0.5447437968554663, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C + Total Standard Deviation in ln(k): 1.4974431157677779"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C +Total Standard Deviation in ln(k): 1.4974431157677779""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C +Total Standard Deviation in ln(k): 1.4974431157677779 +""", +) + +entry( + index = 468, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.65529e+08,'s^-1'), n=1.15905, w0=(411000,'J/mol'), E0=(191115,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.514661905379763e-15, var=11.898357620908772, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Ext-3C-R + Total Standard Deviation in ln(k): 6.9151323800056925"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Ext-3C-R +Total Standard Deviation in ln(k): 6.9151323800056925""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Ext-3C-R +Total Standard Deviation in ln(k): 6.9151323800056925 +""", +) + +entry( + index = 469, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C", + kinetics = ArrheniusBM(A=(1.69166e-63,'s^-1'), n=22.1373, w0=(411000,'J/mol'), E0=(4688.21,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6625970117912926, var=6.864603590178566, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C + Total Standard Deviation in ln(k): 6.917300404883445"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C +Total Standard Deviation in ln(k): 6.917300404883445""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C +Total Standard Deviation in ln(k): 6.917300404883445 +""", +) + +entry( + index = 470, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C", + kinetics = ArrheniusBM(A=(1.46366e+10,'s^-1'), n=0.868215, w0=(411000,'J/mol'), E0=(159880,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0060176690117007626, var=0.5158063569021745, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C + Total Standard Deviation in ln(k): 1.4549136887794316"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C +Total Standard Deviation in ln(k): 1.4549136887794316""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C +Total Standard Deviation in ln(k): 1.4549136887794316 +""", +) + +entry( + index = 471, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(2.92106e+09,'s^-1'), n=0.991289, w0=(411000,'J/mol'), E0=(162288,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.690395000648751e-15, var=2.6304091267166116, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H_Ext-6R!H-R + Total Standard Deviation in ln(k): 3.251386818933089"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.251386818933089""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_Sp-7R!H-5R!H_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.251386818933089 +""", +) + +entry( + index = 472, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_3C-inRing", + kinetics = ArrheniusBM(A=(3.21781e+12,'s^-1'), n=0.690459, w0=(411000,'J/mol'), E0=(120023,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 473, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_N-3C-inRing", + kinetics = ArrheniusBM(A=(2.13e+10,'s^-1'), n=0.77, w0=(411000,'J/mol'), E0=(159767,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_N-3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_N-3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Ext-3C-R_Int-3C-1C_Ext-5R!H-R_N-Sp-7R!H-5R!H_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 474, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C", + kinetics = ArrheniusBM(A=(228.553,'s^-1'), n=3.07318, w0=(411000,'J/mol'), E0=(172151,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.020643327652459437, var=21.25892052423337, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C + Total Standard Deviation in ln(k): 9.295179254367037"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C +Total Standard Deviation in ln(k): 9.295179254367037""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C +Total Standard Deviation in ln(k): 9.295179254367037 +""", +) + +entry( + index = 475, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-3C-1C", + kinetics = ArrheniusBM(A=(3.25992e+11,'s^-1'), n=0.252711, w0=(411000,'J/mol'), E0=(155506,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.613511771468569e-15, var=0.04652630173414255, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-3C-1C + Total Standard Deviation in ln(k): 0.4324204813131864"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-3C-1C +Total Standard Deviation in ln(k): 0.4324204813131864""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-3C-1C +Total Standard Deviation in ln(k): 0.4324204813131864 +""", +) + +entry( + index = 476, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(1.08913e+09,'s^-1'), n=1.087, w0=(411000,'J/mol'), E0=(158499,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004191729052989848, var=1.4144626816979218, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_Sp-4R!H-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_Sp-4R!H-3C + Total Standard Deviation in ln(k): 2.394787170539091"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_Sp-4R!H-3C +Total Standard Deviation in ln(k): 2.394787170539091""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_Sp-4R!H-3C +Total Standard Deviation in ln(k): 2.394787170539091 +""", +) + +entry( + index = 477, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(6.91564e+06,'s^-1'), n=1.59524, w0=(411000,'J/mol'), E0=(231480,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.4443686672721673e-15, var=14.146175741074925, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_N-Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 7.540089726453592"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 7.540089726453592""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_N-5R!H-inRing_Int-4R!H-3C_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 7.540089726453592 +""", +) + +entry( + index = 478, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(3.38e+09,'s^-1'), n=0.88, w0=(411000,'J/mol'), E0=(158983,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7208456881684118e-15, var=2.315855261671823e-27, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 1.0079826831244498e-13"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 1.0079826831244498e-13""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 1.0079826831244498e-13 +""", +) + +entry( + index = 479, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(3.94e+11,'s^-1'), n=0.69, w0=(411000,'J/mol'), E0=(186595,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7208456881694482e-15, var=1.817147258152429e-27, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 8.978160031908413e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 8.978160031908413e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_5R!H->C_4R!H->C_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 8.978160031908413e-14 +""", +) + +entry( + index = 480, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.28587e+12,'s^-1'), n=0.404023, w0=(411000,'J/mol'), E0=(145985,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Sp-4R!H-3C_N-3C-inRing_Ext-3C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 481, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C", + kinetics = ArrheniusBM(A=(2.58962e+08,'s^-1'), n=1.45508, w0=(411000,'J/mol'), E0=(161666,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.001297720149276119, var=2.2126810094368476, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C + Total Standard Deviation in ln(k): 2.9853207153744834"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C +Total Standard Deviation in ln(k): 2.9853207153744834""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C +Total Standard Deviation in ln(k): 2.9853207153744834 +""", +) + +entry( + index = 482, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_N-Sp-6R!H-5C", + kinetics = ArrheniusBM(A=(3.25145e-09,'s^-1'), n=6.37271, w0=(411000,'J/mol'), E0=(107834,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_N-Sp-6R!H-5C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_N-Sp-6R!H-5C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_N-Sp-6R!H-5C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_N-Sp-6R!H-5C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 483, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing", + kinetics = ArrheniusBM(A=(3.35254e-67,'s^-1'), n=23.3815, w0=(411000,'J/mol'), E0=(-27214,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.9306193967260232, var=17.642413064894647, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing + Total Standard Deviation in ln(k): 13.271265709202963"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing +Total Standard Deviation in ln(k): 13.271265709202963""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing +Total Standard Deviation in ln(k): 13.271265709202963 +""", +) + +entry( + index = 484, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_N-5C-inRing", + kinetics = ArrheniusBM(A=(1.33035e+06,'s^-1'), n=2.00913, w0=(411000,'J/mol'), E0=(149864,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03263007960912512, var=0.020244507617540326, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_N-5C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_N-5C-inRing + Total Standard Deviation in ln(k): 0.36722523685489"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_N-5C-inRing +Total Standard Deviation in ln(k): 0.36722523685489""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_N-5C-inRing +Total Standard Deviation in ln(k): 0.36722523685489 +""", +) + +entry( + index = 485, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.89182e+09,'s^-1'), n=0.851578, w0=(435000,'J/mol'), E0=(90815.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05162258252714722, var=3.073155100171579, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.6440891111593436"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.6440891111593436""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.6440891111593436 +""", +) + +entry( + index = 486, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C", + kinetics = ArrheniusBM(A=(2.09575e+08,'s^-1'), n=0.892458, w0=(435000,'J/mol'), E0=(83819.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19990112223702483, var=6.014203472047712, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C + Total Standard Deviation in ln(k): 5.418650971052994"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C +Total Standard Deviation in ln(k): 5.418650971052994""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C +Total Standard Deviation in ln(k): 5.418650971052994 +""", +) + +entry( + index = 487, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C", + kinetics = ArrheniusBM(A=(2.12119e+10,'s^-1'), n=0.510507, w0=(435000,'J/mol'), E0=(96880.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013942797843650562, var=0.15272136300835765, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C + Total Standard Deviation in ln(k): 0.7869452785445528"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C +Total Standard Deviation in ln(k): 0.7869452785445528""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C +Total Standard Deviation in ln(k): 0.7869452785445528 +""", +) + +entry( + index = 488, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(8.91132e+07,'s^-1'), n=1.29797, w0=(435000,'J/mol'), E0=(97020.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0002633686412902341, var=0.2217599814183539, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.944719514738255"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.944719514738255""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.944719514738255 +""", +) + +entry( + index = 489, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-6O-R", + kinetics = ArrheniusBM(A=(2.47e+12,'s^-1'), n=-0.24, w0=(435000,'J/mol'), E0=(100282,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-6O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-6O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-6O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-6O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 490, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5.62e+07,'s^-1'), n=1.2, w0=(435000,'J/mol'), E0=(94919.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_N-4R!H->C_Ext-5R!H-R_6R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 491, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.25e+10,'s^-1'), n=0, w0=(435000,'J/mol'), E0=(99085.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 492, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.17707e+06,'s^-1'), n=1.80857, w0=(435000,'J/mol'), E0=(48438.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15977815089226846, var=6.648386088689768, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 5.570554681275905"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.570554681275905""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.570554681275905 +""", +) + +entry( + index = 493, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(6.5,'s^-1'), n=3.6, w0=(435000,'J/mol'), E0=(49937.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 494, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(20753.2,'s^-1'), n=2.15247, w0=(435000,'J/mol'), E0=(62835.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0007691219014401321, var=4.7133517178175355, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 4.35426343908661"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 4.35426343908661""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 4.35426343908661 +""", +) + +entry( + index = 495, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.70094e+07,'s^-1'), n=1.30807, w0=(435000,'J/mol'), E0=(46470.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.7669268262994082, var=11.417499319059575, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 8.700909622143477"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 8.700909622143477""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 8.700909622143477 +""", +) + +entry( + index = 496, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(8.94e+06,'s^-1'), n=1.26, w0=(435000,'J/mol'), E0=(51686.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 497, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(11500,'s^-1'), n=2.11, w0=(435000,'J/mol'), E0=(43971.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 498, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1.09e+08,'s^-1'), n=1.23, w0=(435000,'J/mol'), E0=(57505.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-6R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 499, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(4.35e+07,'s^-1'), n=1.12, w0=(435000,'J/mol'), E0=(49413.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 500, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(22479.4,'s^-1'), n=1.59681, w0=(435000,'J/mol'), E0=(35748.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.7873620788870184, var=11.8917690567062, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 8.891514212206443"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 8.891514212206443""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 8.891514212206443 +""", +) + +entry( + index = 501, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_9R!H->C", + kinetics = ArrheniusBM(A=(1.37e+06,'s^-1'), n=0.99, w0=(435000,'J/mol'), E0=(51686.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 502, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_N-9R!H->C", + kinetics = ArrheniusBM(A=(933000,'s^-1'), n=0.75, w0=(435000,'J/mol'), E0=(32161.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_N-9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 503, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.3078e+09,'s^-1'), n=0.69951, w0=(435000,'J/mol'), E0=(91019.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10478915279499133, var=5.711145760429147, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R + Total Standard Deviation in ln(k): 5.054205938196556"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 5.054205938196556""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R +Total Standard Deviation in ln(k): 5.054205938196556 +""", +) + +entry( + index = 504, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(9.93106e+09,'s^-1'), n=0.146064, w0=(435000,'J/mol'), E0=(95651.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0027614883126703305, var=0.5181940448683321, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.450060914060106"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.450060914060106""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.450060914060106 +""", +) + +entry( + index = 505, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R_Ext-6BrClFINOPSSi-R", + kinetics = ArrheniusBM(A=(5.10157e+08,'s^-1'), n=0.92435, w0=(435000,'J/mol'), E0=(102117,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R_Ext-6BrClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R_Ext-6BrClFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R_Ext-6BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_N-6R!H->C_Ext-5R!H-R_Ext-6BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 506, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(44508.2,'s^-1'), n=2.19368, w0=(435000,'J/mol'), E0=(45731,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0010284309826246016, var=7.516970129282439, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 5.49898489222274"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 5.49898489222274""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 5.49898489222274 +""", +) + +entry( + index = 507, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O", + kinetics = ArrheniusBM(A=(132961,'s^-1'), n=1.65696, w0=(435000,'J/mol'), E0=(50125.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00023367146018175242, var=0.011593116541485137, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O + Total Standard Deviation in ln(k): 0.21643961782291352"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O +Total Standard Deviation in ln(k): 0.21643961782291352""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O +Total Standard Deviation in ln(k): 0.21643961782291352 +""", +) + +entry( + index = 508, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_N-7R!H->O", + kinetics = ArrheniusBM(A=(4.13413e+07,'s^-1'), n=1.16024, w0=(435000,'J/mol'), E0=(44855.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_N-7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_N-7R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 509, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.71181e+06,'s^-1'), n=1.50023, w0=(435000,'J/mol'), E0=(67482.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 510, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(7.03969e+09,'s^-1'), n=0.0773087, w0=(435000,'J/mol'), E0=(54283.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 511, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(1.89917e+11,'s^-1'), n=0.0387625, w0=(435000,'J/mol'), E0=(53285.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-5R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 512, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_9R!H->O", + kinetics = ArrheniusBM(A=(3.73509e+08,'s^-1'), n=0.320434, w0=(435000,'J/mol'), E0=(41533.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_9R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_9R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_9R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_9R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 513, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_N-9R!H->O", + kinetics = ArrheniusBM(A=(73200.4,'s^-1'), n=1.10024, w0=(435000,'J/mol'), E0=(40090.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_N-9R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_N-9R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_N-9R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-3R!H-R_Ext-7R!H-R_Ext-3R!H-R_Ext-3R!H-R_N-9R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 514, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1.13932e+09,'s^-1'), n=1.20089, w0=(411000,'J/mol'), E0=(231781,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.018340492305214e-15, var=0.019046942239972563, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing_Ext-6R!H-R + Total Standard Deviation in ln(k): 0.2766748109118395"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 0.2766748109118395""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_Sp-4R!H=1C_4R!H-inRing_Ext-4R!H-R_Ext-5R!H-R_Ext-4R!H-R_Ext-6R!H-R_1C-inRing_N-Sp-7R!H=6R!H_7R!H-inRing_3C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 0.2766748109118395 +""", +) + +entry( + index = 515, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing", + kinetics = ArrheniusBM(A=(618577,'s^-1'), n=1.98573, w0=(411000,'J/mol'), E0=(126266,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0021115886394793746, var=1.8689466008317932, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing + Total Standard Deviation in ln(k): 2.7459672319795048"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 2.7459672319795048""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing +Total Standard Deviation in ln(k): 2.7459672319795048 +""", +) + +entry( + index = 516, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_N-3C-inRing", + kinetics = ArrheniusBM(A=(24735,'s^-1'), n=2.344, w0=(411000,'J/mol'), E0=(161467,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_N-3C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_N-3C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_N-3C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 517, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(6.3014e+06,'s^-1'), n=1.32476, w0=(411000,'J/mol'), E0=(92394.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.047224414236382135, var=2.38878281659555, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C + Total Standard Deviation in ln(k): 3.217110230847089"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.217110230847089""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.217110230847089 +""", +) + +entry( + index = 518, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1.85524e+09,'s^-1'), n=0.890233, w0=(411000,'J/mol'), E0=(95123.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0625607746517324, var=2.338047709925661, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 3.2225633193119902"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.2225633193119902""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.2225633193119902 +""", +) + +entry( + index = 519, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(3752.29,'s^-1'), n=2.28338, w0=(411000,'J/mol'), E0=(109908,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 520, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.15671e+08,'s^-1'), n=1.2891, w0=(411000,'J/mol'), E0=(114758,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 521, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R", + kinetics = ArrheniusBM(A=(1.46438e+07,'s^-1'), n=1.26829, w0=(411000,'J/mol'), E0=(87422.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006559368294255823, var=0.7767287925551758, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R + Total Standard Deviation in ln(k): 1.7832983222297971"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R +Total Standard Deviation in ln(k): 1.7832983222297971""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R +Total Standard Deviation in ln(k): 1.7832983222297971 +""", +) + +entry( + index = 522, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.57202e+10,'s^-1'), n=-0.0259023, w0=(411000,'J/mol'), E0=(418161,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.401314058931265e-15, var=0.48294555011136037, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 1.3931762870416098"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.3931762870416098""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.3931762870416098 +""", +) + +entry( + index = 523, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_7R!H-inRing", + kinetics = ArrheniusBM(A=(1.04e+07,'s^-1'), n=1.61, w0=(411000,'J/mol'), E0=(151400,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_7R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_7R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_7R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_7R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 524, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_N-7R!H-inRing", + kinetics = ArrheniusBM(A=(128000,'s^-1'), n=2, w0=(411000,'J/mol'), E0=(147528,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_N-7R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_N-7R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_N-7R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-6R!H-R_N-7R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 525, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1.54363e+07,'s^-1'), n=1.62399, w0=(411000,'J/mol'), E0=(150363,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0009818960175137581, var=0.0054867737739806, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 0.15096333567178524"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 0.15096333567178524""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 0.15096333567178524 +""", +) + +entry( + index = 526, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.40582e+10,'s^-1'), n=0.940067, w0=(411000,'J/mol'), E0=(192059,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0021644521473662337, var=2.712658968639844, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.3072674053219004"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.3072674053219004""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.3072674053219004 +""", +) + +entry( + index = 527, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.56723e+10,'s^-1'), n=0.884056, w0=(411000,'J/mol'), E0=(199695,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7573309526898815e-15, var=11.75897897194934, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 6.8745107634945875"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 6.8745107634945875""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 6.8745107634945875 +""", +) + +entry( + index = 528, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H", + kinetics = ArrheniusBM(A=(4.51075e+07,'s^-1'), n=1.46272, w0=(411000,'J/mol'), E0=(161609,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0033074109246061527, var=12.873581574538184, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H + Total Standard Deviation in ln(k): 7.2012541589899675"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H +Total Standard Deviation in ln(k): 7.2012541589899675""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H +Total Standard Deviation in ln(k): 7.2012541589899675 +""", +) + +entry( + index = 529, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.23667e-49,'s^-1'), n=17.8443, w0=(411000,'J/mol'), E0=(18190.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09583294611784136, var=78.56329516354802, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R + Total Standard Deviation in ln(k): 18.009943712094454"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 18.009943712094454""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 18.009943712094454 +""", +) + +entry( + index = 530, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(117.456,'s^-1'), n=2.87512, w0=(411000,'J/mol'), E0=(144934,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 531, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(164917,'s^-1'), n=2.26924, w0=(411000,'J/mol'), E0=(153423,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 532, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2222.25,'s^-1'), n=2.55411, w0=(411000,'J/mol'), E0=(145224,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_N-3C-inRing_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 533, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-3C-R_Int-7R!H-6R!H", + kinetics = ArrheniusBM(A=(285000,'s^-1'), n=2.15, w0=(411000,'J/mol'), E0=(151392,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-3C-R_Int-7R!H-6R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-3C-R_Int-7R!H-6R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-3C-R_Int-7R!H-6R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-3C-R_Int-7R!H-6R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 534, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(671000,'s^-1'), n=2.07, w0=(411000,'J/mol'), E0=(149443,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_Sp-6R!H=5R!H_N-1C-inRing_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 535, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(9.80751e+07,'s^-1'), n=1.63474, w0=(411000,'J/mol'), E0=(159676,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1266693711798032, var=48.968538774594336, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C + Total Standard Deviation in ln(k): 14.346904468509761"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C +Total Standard Deviation in ln(k): 14.346904468509761""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C +Total Standard Deviation in ln(k): 14.346904468509761 +""", +) + +entry( + index = 536, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(4.712e+10,'s^-1'), n=0.722, w0=(411000,'J/mol'), E0=(221506,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 537, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(6.07e+06,'s^-1'), n=2, w0=(411000,'J/mol'), E0=(111008,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Int-8R!H-4R!H_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 538, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing", + kinetics = ArrheniusBM(A=(22641.8,'s^-1'), n=2.33409, w0=(411000,'J/mol'), E0=(150962,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04213744117615937, var=9.096989882916835, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing + Total Standard Deviation in ln(k): 6.152397862253132"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing +Total Standard Deviation in ln(k): 6.152397862253132""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing +Total Standard Deviation in ln(k): 6.152397862253132 +""", +) + +entry( + index = 539, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing", + kinetics = ArrheniusBM(A=(2.37238e-48,'s^-1'), n=17.4435, w0=(411000,'J/mol'), E0=(-3446.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2580245936116772, var=13.316090013866273, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing + Total Standard Deviation in ln(k): 7.96382550135938"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing +Total Standard Deviation in ln(k): 7.96382550135938""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing +Total Standard Deviation in ln(k): 7.96382550135938 +""", +) + +entry( + index = 540, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(5.2838e+06,'s^-1'), n=2.09796, w0=(411000,'J/mol'), E0=(139966,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02035235708232669, var=22.253579863746697, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C + Total Standard Deviation in ln(k): 9.508213718833135"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C +Total Standard Deviation in ln(k): 9.508213718833135""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C +Total Standard Deviation in ln(k): 9.508213718833135 +""", +) + +entry( + index = 541, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(1.91935e-73,'s^-1'), n=25.1665, w0=(411000,'J/mol'), E0=(41100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.34272407984715, var=1.3709965656569216, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C + Total Standard Deviation in ln(k): 5.721014124852617"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 5.721014124852617""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 5.721014124852617 +""", +) + +entry( + index = 542, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(2.88e+09,'s^-1'), n=1, w0=(411000,'J/mol'), E0=(117659,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_Sp-7R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_Sp-7R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 543, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_N-Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(82.632,'s^-1'), n=3.17395, w0=(411000,'J/mol'), E0=(133079,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.70965546825602, var=474.5856429269174, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_N-Sp-7R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_N-Sp-7R!H-3C + Total Standard Deviation in ln(k): 55.50643207540319"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 55.50643207540319""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Int-3C-1C_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 55.50643207540319 +""", +) + +entry( + index = 544, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(4.40375e+12,'s^-1'), n=0.00413218, w0=(411000,'J/mol'), E0=(184812,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.0385039051202625e-14, var=42.128693128565445, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing_Ext-6R!H-R + Total Standard Deviation in ln(k): 13.0120577761486"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 13.0120577761486""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_N-6R!H-inRing_1C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 13.0120577761486 +""", +) + +entry( + index = 545, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_Sp-7R!H-6R!H", + kinetics = ArrheniusBM(A=(23841.2,'s^-1'), n=2.22888, w0=(411000,'J/mol'), E0=(149786,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_Sp-7R!H-6R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_Sp-7R!H-6R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 546, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H", + kinetics = ArrheniusBM(A=(5789.48,'s^-1'), n=2.76434, w0=(411000,'J/mol'), E0=(101649,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.603505247954606, var=120.38251036030431, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H + Total Standard Deviation in ln(k): 31.04977884190776"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 31.04977884190776""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 31.04977884190776 +""", +) + +entry( + index = 547, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(5.67818e+12,'s^-1'), n=-0.028334, w0=(411000,'J/mol'), E0=(184724,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.511304619313298e-14, var=54.648543568104195, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-6R!H-R + Total Standard Deviation in ln(k): 14.819934543654394"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-6R!H-R +Total Standard Deviation in ln(k): 14.819934543654394""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-6R!H-R +Total Standard Deviation in ln(k): 14.819934543654394 +""", +) + +entry( + index = 548, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.62317e+11,'s^-1'), n=0.503152, w0=(411000,'J/mol'), E0=(181761,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.020236161337455493, var=19.598041102897348, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R + Total Standard Deviation in ln(k): 8.925741627795357"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 8.925741627795357""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 8.925741627795357 +""", +) + +entry( + index = 549, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(1.0952e+07,'s^-1'), n=1.23522, w0=(411000,'J/mol'), E0=(153265,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012541097291014006, var=8.41748768955221, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C + Total Standard Deviation in ln(k): 5.819470252917437"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C +Total Standard Deviation in ln(k): 5.819470252917437""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C +Total Standard Deviation in ln(k): 5.819470252917437 +""", +) + +entry( + index = 550, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_N-Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(152073,'s^-1'), n=2.09033, w0=(411000,'J/mol'), E0=(170622,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_N-Sp-7R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_N-Sp-7R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 551, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing_Ext-6R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.181e+10,'s^-1'), n=0.964, w0=(411000,'J/mol'), E0=(135202,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing_Ext-6R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing_Ext-6R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing_Ext-6R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_1C-inRing_Ext-6R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 552, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(6.06221e+08,'s^-1'), n=0.885894, w0=(411000,'J/mol'), E0=(157062,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.5700965183089515e-15, var=0.046526301734191, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_Sp-6R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_Sp-6R!H-3C + Total Standard Deviation in ln(k): 0.43242048131340893"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_Sp-6R!H-3C +Total Standard Deviation in ln(k): 0.43242048131340893""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_Sp-6R!H-3C +Total Standard Deviation in ln(k): 0.43242048131340893 +""", +) + +entry( + index = 553, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_N-Sp-6R!H-3C", + kinetics = ArrheniusBM(A=(4.38577e+07,'s^-1'), n=1.43278, w0=(411000,'J/mol'), E0=(199892,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.441011381205703e-14, var=29.110037171840368, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_N-Sp-6R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_N-Sp-6R!H-3C + Total Standard Deviation in ln(k): 10.816291160934052"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 10.816291160934052""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-3C-R_N-1C-inRing_N-Sp-6R!H-3C +Total Standard Deviation in ln(k): 10.816291160934052 +""", +) + +entry( + index = 554, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(28.4,'s^-1'), n=2.07, w0=(411000,'J/mol'), E0=(69827,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-3C-R_Ext-6R!H-R_Sp-7R!H=6R!H_Ext-1C-R_Ext-6R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 555, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.30422e+09,'s^-1'), n=1.27157, w0=(411000,'J/mol'), E0=(147532,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 556, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.72106e-70,'s^-1'), n=24.4429, w0=(411000,'J/mol'), E0=(-28505,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.9988295955631914, var=26.39774699633116, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 17.834823520875243"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 17.834823520875243""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 17.834823520875243 +""", +) + +entry( + index = 557, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(4.90973e+11,'s^-1'), n=0.582521, w0=(411000,'J/mol'), E0=(248014,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02185743445490992, var=0.7179884341357717, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 1.753614370503277"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 1.753614370503277""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 1.753614370503277 +""", +) + +entry( + index = 558, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(2.02311e+10,'s^-1'), n=0.929813, w0=(411000,'J/mol'), E0=(135495,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 559, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.21315e+08,'s^-1'), n=1.47871, w0=(411000,'J/mol'), E0=(154609,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00020216210216620397, var=0.5537807581836116, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R + Total Standard Deviation in ln(k): 1.49236056103428"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 1.49236056103428""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 1.49236056103428 +""", +) + +entry( + index = 560, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000554079,'s^-1'), n=5.38744, w0=(411000,'J/mol'), E0=(135491,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 561, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(3.40059e+08,'s^-1'), n=1.58026, w0=(411000,'J/mol'), E0=(239019,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_Sp-3C-=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 562, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.231e+11,'s^-1'), n=0.765, w0=(411000,'J/mol'), E0=(233711,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C_N-Sp-3C-=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 563, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.91768e+09,'s^-1'), n=1.07853, w0=(411000,'J/mol'), E0=(127792,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.11805573244850995, var=74.84630370870173, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 17.640339032452758"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 17.640339032452758""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 17.640339032452758 +""", +) + +entry( + index = 564, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.849155,'s^-1'), n=3.67649, w0=(411000,'J/mol'), E0=(141349,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13050063136328505, var=5.768054059829054, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R',), comment="""BM rule fitted to 25 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 5.1426178476498645"""), + rank = 11, + shortDesc = """BM rule fitted to 25 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 5.1426178476498645""", + longDesc = +""" +BM rule fitted to 25 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 5.1426178476498645 +""", +) + +entry( + index = 565, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(184613,'s^-1'), n=2.19389, w0=(411000,'J/mol'), E0=(147367,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003506575944600556, var=1.291884532466765, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 2.287414404401271"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 2.287414404401271""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 2.287414404401271 +""", +) + +entry( + index = 566, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(1.08e+06,'s^-1'), n=1.99, w0=(411000,'J/mol'), E0=(110691,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 567, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.59487e+08,'s^-1'), n=1.00235, w0=(411000,'J/mol'), E0=(110372,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00654234359572215, var=142.9699562847935, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 23.98706436342942"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 23.98706436342942""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 23.98706436342942 +""", +) + +entry( + index = 568, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.21713e+09,'s^-1'), n=0.875003, w0=(411000,'J/mol'), E0=(173626,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=96.32222815302424, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 19.675249555445085"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 19.675249555445085""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 19.675249555445085 +""", +) + +entry( + index = 569, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.84076e+09,'s^-1'), n=0.461313, w0=(411000,'J/mol'), E0=(61840.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_N-Sp-4R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 570, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(6.87616e+07,'s^-1'), n=0.504433, w0=(411000,'J/mol'), E0=(68179.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07973241677681306, var=4.775037228659855, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R',), comment="""BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R + Total Standard Deviation in ln(k): 4.58105144317653"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R +Total Standard Deviation in ln(k): 4.58105144317653""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R +Total Standard Deviation in ln(k): 4.58105144317653 +""", +) + +entry( + index = 571, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(8.38837e+07,'s^-1'), n=0.689149, w0=(411000,'J/mol'), E0=(58799.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03699656920643553, var=1.2806889016741412, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H',), comment="""BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 2.361665300689583"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 2.361665300689583""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 2.361665300689583 +""", +) + +entry( + index = 572, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(1.74999e+07,'s^-1'), n=1.29598, w0=(411000,'J/mol'), E0=(83893.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 573, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(0.345261,'s^-1'), n=3.36394, w0=(411000,'J/mol'), E0=(53084.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 574, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0282,'s^-1'), n=3.28, w0=(411000,'J/mol'), E0=(33221.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 575, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-6R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(409.402,'s^-1'), n=2.04131, w0=(411000,'J/mol'), E0=(52281.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-6R!H-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-6R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-6R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_N-4R!H->C_Ext-6R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 576, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(532000,'s^-1'), n=1.93, w0=(411000,'J/mol'), E0=(149234,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_Sp-5C-4R!H_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 577, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R", + kinetics = ArrheniusBM(A=(498215,'s^-1'), n=2.10017, w0=(411000,'J/mol'), E0=(145383,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_5R!H->C_N-Sp-5C-4R!H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 578, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.62e+13,'s^-1'), n=-0.14, w0=(411000,'J/mol'), E0=(156790,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 579, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.5287e+08,'s^-1'), n=1.0301, w0=(411000,'J/mol'), E0=(152930,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-9.884986608880582e-16, var=0.04740494784920821, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C_Ext-1C-R + Total Standard Deviation in ln(k): 0.436484499895357"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C_Ext-1C-R +Total Standard Deviation in ln(k): 0.436484499895357""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_Sp-6R!H=3C_Int-4C-3C_Ext-1C-R +Total Standard Deviation in ln(k): 0.436484499895357 +""", +) + +entry( + index = 580, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C", + kinetics = ArrheniusBM(A=(4.57736e+08,'s^-1'), n=1.02185, w0=(411000,'J/mol'), E0=(148917,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0009856626350043158, var=0.46721747170259353, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C + Total Standard Deviation in ln(k): 1.3727792816833113"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C +Total Standard Deviation in ln(k): 1.3727792816833113""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C +Total Standard Deviation in ln(k): 1.3727792816833113 +""", +) + +entry( + index = 581, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_N-Sp-4C-3C", + kinetics = ArrheniusBM(A=(2.1555e+08,'s^-1'), n=1.1784, w0=(411000,'J/mol'), E0=(198647,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.54980852443356e-14, var=19.92934995607649, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_N-Sp-4C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_N-Sp-4C-3C + Total Standard Deviation in ln(k): 8.949598578553772"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_N-Sp-4C-3C +Total Standard Deviation in ln(k): 8.949598578553772""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_N-Sp-4C-3C +Total Standard Deviation in ln(k): 8.949598578553772 +""", +) + +entry( + index = 582, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.28e+10,'s^-1'), n=0.97, w0=(411000,'J/mol'), E0=(161075,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.887379141862762e-15, var=8.899337087024507e-30, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C_Ext-3C-R + Total Standard Deviation in ln(k): 1.0722635558579567e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 1.0722635558579567e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 1.0722635558579567e-14 +""", +) + +entry( + index = 583, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(3.74786e-10,'s^-1'), n=6.48235, w0=(411000,'J/mol'), E0=(128712,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 584, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(1.90656e+11,'s^-1'), n=0.510047, w0=(411000,'J/mol'), E0=(209541,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-3C-R_Sp-5R!H-3C_Ext-5R!H-R_N-Sp-6R!H-5R!H_5R!H-inRing_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 585, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.17102e+08,'s^-1'), n=1.45512, w0=(411000,'J/mol'), E0=(159782,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7573309526898815e-15, var=10.175067115382197, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C_Ext-3C-R + Total Standard Deviation in ln(k): 6.394780333788482"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C_Ext-3C-R +Total Standard Deviation in ln(k): 6.394780333788482""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_3C-inRing_Ext-5C-R_Sp-6R!H-5C_Ext-3C-R +Total Standard Deviation in ln(k): 6.394780333788482 +""", +) + +entry( + index = 586, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_4R!H-inRing", + kinetics = ArrheniusBM(A=(5.97e+06,'s^-1'), n=1.8, w0=(411000,'J/mol'), E0=(151703,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_4R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_4R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_4R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_4R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 587, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing", + kinetics = ArrheniusBM(A=(1.27241e-67,'s^-1'), n=23.4525, w0=(411000,'J/mol'), E0=(-4569.17,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.23169192593954088, var=81.81379442177378, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing + Total Standard Deviation in ln(k): 18.71516537885166"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing +Total Standard Deviation in ln(k): 18.71516537885166""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing +Total Standard Deviation in ln(k): 18.71516537885166 +""", +) + +entry( + index = 588, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.38869e+10,'s^-1'), n=0.522397, w0=(435000,'J/mol'), E0=(91405.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01994993785409357, var=1.6829828977561325, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 2.6508648941997475"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 2.6508648941997475""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 2.6508648941997475 +""", +) + +entry( + index = 589, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(1.52743e+10,'s^-1'), n=0.827913, w0=(435000,'J/mol'), E0=(93509.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009162488781956971, var=4.1163174868604155, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C + Total Standard Deviation in ln(k): 4.090370166199508"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.090370166199508""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.090370166199508 +""", +) + +entry( + index = 590, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_Sp-5R!H-4C", + kinetics = ArrheniusBM(A=(878968,'s^-1'), n=1.53692, w0=(435000,'J/mol'), E0=(70236.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08310491961582676, var=3.1218143740247366, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_Sp-5R!H-4C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_Sp-5R!H-4C + Total Standard Deviation in ln(k): 3.7509039607495773"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_Sp-5R!H-4C +Total Standard Deviation in ln(k): 3.7509039607495773""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_Sp-5R!H-4C +Total Standard Deviation in ln(k): 3.7509039607495773 +""", +) + +entry( + index = 591, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_N-Sp-5R!H-4C", + kinetics = ArrheniusBM(A=(1.11e+06,'s^-1'), n=1.78, w0=(435000,'J/mol'), E0=(112292,'J/mol'), Tmin=(600,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_N-Sp-5R!H-4C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_N-Sp-5R!H-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_N-Sp-5R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_4R!H->C_N-Sp-5R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 592, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(6.14522e+10,'s^-1'), n=0.379781, w0=(435000,'J/mol'), E0=(97999.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003144416846615619, var=0.5334584934303138, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.4721238213199468"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.4721238213199468""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.4721238213199468 +""", +) + +entry( + index = 593, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R_Ext-6O-R", + kinetics = ArrheniusBM(A=(1.22e+07,'s^-1'), n=1.6, w0=(435000,'J/mol'), E0=(96387.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R_Ext-6O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R_Ext-6O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R_Ext-6O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_N-6R!H->C_Ext-5R!H-R_Ext-6O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 594, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(136.53,'s^-1'), n=2.99293, w0=(435000,'J/mol'), E0=(53344.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7221843336360837e-15, var=9.999482891834894, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 6.339365036571209"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 6.339365036571209""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 6.339365036571209 +""", +) + +entry( + index = 595, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.17e+11,'s^-1'), n=0.43, w0=(435000,'J/mol'), E0=(47200.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 596, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_7R!H->O", + kinetics = ArrheniusBM(A=(1.9e+07,'s^-1'), n=1.1, w0=(435000,'J/mol'), E0=(47200.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_7R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 597, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-7R!H->O", + kinetics = ArrheniusBM(A=(3.174e+08,'s^-1'), n=1.15, w0=(435000,'J/mol'), E0=(44910.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-7R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_N-7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 598, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5490,'s^-1'), n=2.4, w0=(435000,'J/mol'), E0=(59521.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 599, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(3.38e+10,'s^-1'), n=0.21, w0=(435000,'J/mol'), E0=(53130.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 600, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(2.29e+08,'s^-1'), n=1.12, w0=(435000,'J/mol'), E0=(43577.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-5R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 601, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_9R!H->O", + kinetics = ArrheniusBM(A=(3.41e+06,'s^-1'), n=1.09, w0=(435000,'J/mol'), E0=(34583.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_9R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_9R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_9R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_9R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 602, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_N-9R!H->O", + kinetics = ArrheniusBM(A=(562000,'s^-1'), n=1.09, w0=(435000,'J/mol'), E0=(40146,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_N-9R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_N-9R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_N-9R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_N-4R!H->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5R!H-R_N-6R!H->O_Ext-1C-R_Ext-1C-R_N-9R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 603, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(8.65699e+09,'s^-1'), n=0.281375, w0=(435000,'J/mol'), E0=(93532.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.019597732862741822, var=1.2997893561465588, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C + Total Standard Deviation in ln(k): 2.334805012131619"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 2.334805012131619""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 2.334805012131619 +""", +) + +entry( + index = 604, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(7.9067e+10,'s^-1'), n=0.431321, w0=(435000,'J/mol'), E0=(93487.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.012850765338135934, var=4.6243732321940945, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 4.343342016613604"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.343342016613604""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.343342016613604 +""", +) + +entry( + index = 605, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.68355e+10,'s^-1'), n=0.0361976, w0=(435000,'J/mol'), E0=(95601.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 606, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1794.19,'s^-1'), n=2.69445, w0=(435000,'J/mol'), E0=(55788.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_Ext-5R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 607, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O_Ext-7O-R", + kinetics = ArrheniusBM(A=(593.62,'s^-1'), n=2.49445, w0=(435000,'J/mol'), E0=(53629.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O_Ext-7O-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O_Ext-7O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O_Ext-7O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Ext-5R!H-R_Sp-6R!H-5R!H_Int-6R!H-3R!H_Ext-3R!H-R_Ext-3R!H-R_7R!H->O_Ext-7O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 608, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R", + kinetics = ArrheniusBM(A=(980323,'s^-1'), n=1.78107, w0=(411000,'J/mol'), E0=(111525,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7573309526898815e-15, var=0.9834797825310088, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R + Total Standard Deviation in ln(k): 1.98810678592129"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 1.98810678592129""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R +Total Standard Deviation in ln(k): 1.98810678592129 +""", +) + +entry( + index = 609, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(198803,'s^-1'), n=2.23529, w0=(411000,'J/mol'), E0=(140765,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 610, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_1C-inRing", + kinetics = ArrheniusBM(A=(37100,'s^-1'), n=2.23, w0=(411000,'J/mol'), E0=(98732,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 611, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing", + kinetics = ArrheniusBM(A=(99.3065,'s^-1'), n=2.65624, w0=(411000,'J/mol'), E0=(79145.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0146072473611479, var=2.890821745273478, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing',), comment="""BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing + Total Standard Deviation in ln(k): 3.445235747660449"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing +Total Standard Deviation in ln(k): 3.445235747660449""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing +Total Standard Deviation in ln(k): 3.445235747660449 +""", +) + +entry( + index = 612, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(2.37817e-09,'s^-1'), n=6.13848, w0=(411000,'J/mol'), E0=(46502.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.24026273523958191, var=0.7084680003344632, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C + Total Standard Deviation in ln(k): 2.2910715781342654"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C +Total Standard Deviation in ln(k): 2.2910715781342654""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C +Total Standard Deviation in ln(k): 2.2910715781342654 +""", +) + +entry( + index = 613, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(6.95093e+06,'s^-1'), n=1.6539, w0=(411000,'J/mol'), E0=(99911.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.004052550976213612, var=5.404542780111745, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 4.670724747531616"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 4.670724747531616""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 4.670724747531616 +""", +) + entry( index = 614, - label = "RnH;Y_rad_out;XH_out", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""default""", + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1250.34,'s^-1'), n=2.37643, w0=(411000,'J/mol'), E0=(76078.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-3C-R_6R!H->C_Ext-6C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 615, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1e+10,'s^-1'), n=0, w0=(411000,'J/mol'), E0=(417954,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 616, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_7R!H-inRing", + kinetics = ArrheniusBM(A=(8.25242e+06,'s^-1'), n=1.71899, w0=(411000,'J/mol'), E0=(150378,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_7R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_7R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_7R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_7R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 617, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_N-7R!H-inRing", + kinetics = ArrheniusBM(A=(2.71516e+06,'s^-1'), n=1.84227, w0=(411000,'J/mol'), E0=(148618,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_N-7R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_N-7R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_N-7R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_N-Sp-5R!H-4R!H_Sp-5R!H-3C_N-1C-inRing_Ext-3C-R_Ext-6R!H-R_N-7R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 618, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.76e+09,'s^-1'), n=1.18, w0=(411000,'J/mol'), E0=(183249,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.804117142251072e-32, var=3.94430452610506e-31, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 1.259047770670146e-15"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.259047770670146e-15""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_Sp-5R!H=4R!H_Ext-1C-R_N-1C-inRing_Ext-1C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.259047770670146e-15 +""", +) + +entry( + index = 619, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.49673e+06,'s^-1'), n=1.74115, w0=(411000,'J/mol'), E0=(143020,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-6R!H-R_Int-7R!H-5R!H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 620, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_1C-inRing", + kinetics = ArrheniusBM(A=(6.36e+06,'s^-1'), n=1.7, w0=(411000,'J/mol'), E0=(143419,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 621, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_N-1C-inRing", + kinetics = ArrheniusBM(A=(117270,'s^-1'), n=1.73674, w0=(411000,'J/mol'), E0=(165270,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-1C-R_3C-inRing_Ext-3C-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 622, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_1C-inRing", + kinetics = ArrheniusBM(A=(2.401e+08,'s^-1'), n=1.453, w0=(411000,'J/mol'), E0=(178311,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 623, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_N-1C-inRing", + kinetics = ArrheniusBM(A=(3.73658e-14,'s^-1'), n=8.03514, w0=(411000,'J/mol'), E0=(96650,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-4R!H-3C_N-Sp-5R!H=4R!H_Sp-4R!H-1C_Ext-5R!H-R_N-Sp-6R!H=5R!H_3C-inRing_Sp-4R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 624, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.78401e+06,'s^-1'), n=1.9781, w0=(411000,'J/mol'), E0=(167594,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013635815293742637, var=40.65239927684252, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R + Total Standard Deviation in ln(k): 12.816298144865806"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 12.816298144865806""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R +Total Standard Deviation in ln(k): 12.816298144865806 +""", +) + +entry( + index = 625, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(3.50188e+07,'s^-1'), n=1.09175, w0=(411000,'J/mol'), E0=(112351,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 626, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R", + kinetics = ArrheniusBM(A=(235191,'s^-1'), n=2.1702, w0=(411000,'J/mol'), E0=(143968,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01755630473557093, var=3.3424551085136254, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R + Total Standard Deviation in ln(k): 3.7092446733856863"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R +Total Standard Deviation in ln(k): 3.7092446733856863""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R +Total Standard Deviation in ln(k): 3.7092446733856863 +""", +) + +entry( + index = 627, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(302335,'s^-1'), n=1.6157, w0=(411000,'J/mol'), E0=(149148,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 628, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_1C-inRing", + kinetics = ArrheniusBM(A=(2.65682e+10,'s^-1'), n=0.737307, w0=(411000,'J/mol'), E0=(191679,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 629, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_N-1C-inRing", + kinetics = ArrheniusBM(A=(0.0487298,'s^-1'), n=3.78826, w0=(411000,'J/mol'), E0=(151865,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 630, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.27e+06,'s^-1'), n=1.5, w0=(411000,'J/mol'), E0=(150194,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 631, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.59e+08,'s^-1'), n=1.01, w0=(411000,'J/mol'), E0=(113112,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 632, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(4.36685e-05,'s^-1'), n=4.64006, w0=(411000,'J/mol'), E0=(112771,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.6551020510007493, var=45.220024858738874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R + Total Standard Deviation in ln(k): 20.15211934424883"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 20.15211934424883""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 20.15211934424883 +""", +) + +entry( + index = 633, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Int-6R!H-3C", + kinetics = ArrheniusBM(A=(49540.9,'s^-1'), n=2.06328, w0=(411000,'J/mol'), E0=(93722.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.243886914276945, var=11.440510890927648, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Int-6R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Int-6R!H-3C + Total Standard Deviation in ln(k): 12.41868751886365"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Int-6R!H-3C +Total Standard Deviation in ln(k): 12.41868751886365""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Int-6R!H-3C +Total Standard Deviation in ln(k): 12.41868751886365 +""", +) + +entry( + index = 634, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(14.1918,'s^-1'), n=3.54805, w0=(411000,'J/mol'), E0=(127588,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11670587349760464, var=13.728431257241946, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R + Total Standard Deviation in ln(k): 7.721154745161041"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R +Total Standard Deviation in ln(k): 7.721154745161041""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R +Total Standard Deviation in ln(k): 7.721154745161041 +""", +) + +entry( + index = 635, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.677e+10,'s^-1'), n=0.839, w0=(411000,'J/mol'), E0=(41100,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_N-Sp-7R!H-3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 636, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.1979e+07,'s^-1'), n=1.76606, w0=(411000,'J/mol'), E0=(59486.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_Sp-6R!H-3C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 637, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(7.15861e+11,'s^-1'), n=0.19723, w0=(411000,'J/mol'), E0=(183832,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.7765829052500127e-14, var=51.66010811322142, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 14.409026655621814"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 14.409026655621814""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Int-6R!H-3C_1C-inRing_N-Sp-6R!H-3C_Ext-4R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 14.409026655621814 +""", +) + +entry( + index = 638, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.05896e+09,'s^-1'), n=0.469359, w0=(411000,'J/mol'), E0=(151659,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_Ext-1C-R_Ext-3C-R_Sp-7R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 639, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.41119e+07,'s^-1'), n=1.71363, w0=(411000,'J/mol'), E0=(150798,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 640, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(9.527e+10,'s^-1'), n=0.853, w0=(411000,'J/mol'), E0=(252683,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-5R!H-R_Ext-5R!H-R_Sp-5R!H-4R!H_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 641, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.21535e+07,'s^-1'), n=1.63877, w0=(411000,'J/mol'), E0=(155050,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_3C-inRing_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Ext-3C-R_Sp-6R!H-3C_Ext-4R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 642, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_4R!H-inRing", + kinetics = ArrheniusBM(A=(1.193e+07,'s^-1'), n=1.425, w0=(411000,'J/mol'), E0=(50096.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_4R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_4R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_4R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_4R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 643, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing", + kinetics = ArrheniusBM(A=(0.110248,'s^-1'), n=4.25478, w0=(411000,'J/mol'), E0=(142596,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0025146815002933106, var=0.0024821379191006998, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing + Total Standard Deviation in ln(k): 0.10619631978138153"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing +Total Standard Deviation in ln(k): 0.10619631978138153""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing +Total Standard Deviation in ln(k): 0.10619631978138153 +""", +) + +entry( + index = 644, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(7.36952e-58,'s^-1'), n=20.553, w0=(411000,'J/mol'), E0=(22949,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.455975311027981, var=10.12374494765533, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 7.524299194340628"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 7.524299194340628""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 7.524299194340628 +""", +) + +entry( + index = 645, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.85887e+08,'s^-1'), n=0.862516, w0=(411000,'J/mol'), E0=(151333,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0016939798665731656, var=0.9683014291617127, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.976961823584996"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.976961823584996""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.976961823584996 +""", +) + +entry( + index = 646, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C", + kinetics = ArrheniusBM(A=(8.80437e+09,'s^-1'), n=0.834438, w0=(411000,'J/mol'), E0=(162713,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006080130825372302, var=0.5361559687594992, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C + Total Standard Deviation in ln(k): 1.4831972998167697"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C +Total Standard Deviation in ln(k): 1.4831972998167697""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C +Total Standard Deviation in ln(k): 1.4831972998167697 +""", +) + +entry( + index = 647, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(1.17936e+07,'s^-1'), n=1.67829, w0=(411000,'J/mol'), E0=(151910,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.002412008211180112, var=1.6131431628505977, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 2.552265783312788"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 2.552265783312788""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 2.552265783312788 +""", +) + +entry( + index = 648, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(6.414e-06,'s^-1'), n=5.188, w0=(411000,'J/mol'), E0=(121224,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 649, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.92058e+08,'s^-1'), n=1.00499, w0=(411000,'J/mol'), E0=(66521.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=440.9022129426087, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 42.09476881545396"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 42.09476881545396""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-1C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 42.09476881545396 +""", +) + +entry( + index = 650, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.02148e+06,'s^-1'), n=0.868591, w0=(411000,'J/mol'), E0=(69830.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08117179481274918, var=3.4157363281530118, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 3.909042619359619"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.909042619359619""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.909042619359619 +""", +) + +entry( + index = 651, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H", + kinetics = ArrheniusBM(A=(6.6582e+06,'s^-1'), n=0.858417, w0=(411000,'J/mol'), E0=(58241.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.060622389193913405, var=1.6399141886358217, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H',), comment="""BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H + Total Standard Deviation in ln(k): 2.7195639465885075"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 2.7195639465885075""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 2.7195639465885075 +""", +) + +entry( + index = 652, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H", + kinetics = ArrheniusBM(A=(1.77463e+06,'s^-1'), n=1.28888, w0=(411000,'J/mol'), E0=(74540.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.635996429034822e-15, var=11.331340419642299, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H + Total Standard Deviation in ln(k): 6.748350526872567"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 6.748350526872567""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H +Total Standard Deviation in ln(k): 6.748350526872567 +""", +) + +entry( + index = 653, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C", + kinetics = ArrheniusBM(A=(2.09154e+08,'s^-1'), n=0.585093, w0=(411000,'J/mol'), E0=(60282.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03435809518035862, var=1.4145414835799628, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C + Total Standard Deviation in ln(k): 2.470648474635182"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C +Total Standard Deviation in ln(k): 2.470648474635182""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C +Total Standard Deviation in ln(k): 2.470648474635182 +""", +) + +entry( + index = 654, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_N-6R!H->C", + kinetics = ArrheniusBM(A=(19.5507,'s^-1'), n=2.53147, w0=(411000,'J/mol'), E0=(39906.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 655, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(9.33751e+08,'s^-1'), n=0.907767, w0=(411000,'J/mol'), E0=(148209,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0018005723720103954, var=0.8104051310048662, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R + Total Standard Deviation in ln(k): 1.8092367757331225"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R +Total Standard Deviation in ln(k): 1.8092367757331225""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R +Total Standard Deviation in ln(k): 1.8092367757331225 +""", +) + +entry( + index = 656, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(8.53716e+07,'s^-1'), n=1.27085, w0=(411000,'J/mol'), E0=(146898,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.11719035839402e-15, var=3.15280802852223, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-3C-R + Total Standard Deviation in ln(k): 3.5596373359038713"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-3C-R +Total Standard Deviation in ln(k): 3.5596373359038713""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-3C-R +Total Standard Deviation in ln(k): 3.5596373359038713 +""", +) + +entry( + index = 657, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(1.68e-11,'s^-1'), n=6.833, w0=(411000,'J/mol'), E0=(111898,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 658, + label = "Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(401300,'s^-1'), n=2.064, w0=(411000,'J/mol'), E0=(206690,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-3C-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Int-3C-1C_Sp-3C-1C_5R!H->C_Sp-5C-4R!H_N-3C-inRing_5C-inRing_N-4R!H-inRing_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 659, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_4R!H->C", + kinetics = ArrheniusBM(A=(1e+11,'s^-1'), n=0, w0=(435000,'J/mol'), E0=(120206,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 660, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.34072e+10,'s^-1'), n=0.530121, w0=(435000,'J/mol'), E0=(91105.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005736965341721745, var=1.3055679397694133, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C + Total Standard Deviation in ln(k): 2.3050538926113524"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C +Total Standard Deviation in ln(k): 2.3050538926113524""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C +Total Standard Deviation in ln(k): 2.3050538926113524 +""", +) + +entry( + index = 661, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.3292e+11,'s^-1'), n=0.709413, w0=(435000,'J/mol'), E0=(96108.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010133927853504488, var=10.119431010112812, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 6.3798196181647695"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 6.3798196181647695""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 6.3798196181647695 +""", +) + +entry( + index = 662, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-7BrClFINOPSSi-R", + kinetics = ArrheniusBM(A=(2.76e+08,'s^-1'), n=1.2, w0=(435000,'J/mol'), E0=(91855.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-7BrClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-7BrClFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-7BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-7BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 663, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.53e+09,'s^-1'), n=0.69, w0=(435000,'J/mol'), E0=(89695.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 664, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(175,'s^-1'), n=3.1, w0=(435000,'J/mol'), E0=(52198.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Ext-5R!H-R_Int-6R!H-1C_Sp-6R!H-1C_N-4R!H->C_Ext-1C-R_Ext-1C-R_Ext-7R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 665, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.01629e+10,'s^-1'), n=0.103653, w0=(435000,'J/mol'), E0=(92500.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005661087261641983, var=4.1149455482061645, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 4.080894809575874"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 4.080894809575874""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 4.080894809575874 +""", +) + +entry( + index = 666, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.55059e+11,'s^-1'), n=0.420605, w0=(435000,'J/mol'), E0=(94457.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0015557729345091656, var=15.395935712287024, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 7.870019313938119"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 7.870019313938119""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 7.870019313938119 +""", +) + +entry( + index = 667, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R", + kinetics = ArrheniusBM(A=(6.42176e+06,'s^-1'), n=1.58785, w0=(435000,'J/mol'), E0=(88290.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 668, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-8R!H-5R!H", + kinetics = ArrheniusBM(A=(1.78e+06,'s^-1'), n=1.75, w0=(411000,'J/mol'), E0=(111791,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-8R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-8R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-8R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-8R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 669, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-8R!H-5R!H", + kinetics = ArrheniusBM(A=(543980,'s^-1'), n=1.81089, w0=(411000,'J/mol'), E0=(111262,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-8R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-8R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-8R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_5R!H-inRing_3C-inRing_Ext-3C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-8R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 670, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1.22831e+06,'s^-1'), n=1.4712, w0=(411000,'J/mol'), E0=(95122,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05055912861742147, var=6.398023677957131, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R + Total Standard Deviation in ln(k): 5.197873026428559"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 5.197873026428559""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R +Total Standard Deviation in ln(k): 5.197873026428559 +""", +) + +entry( + index = 671, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C", + kinetics = ArrheniusBM(A=(17.3807,'s^-1'), n=2.87796, w0=(411000,'J/mol'), E0=(73361,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01563113912053406, var=2.8616386285779494, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C + Total Standard Deviation in ln(k): 3.4305599627564725"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C +Total Standard Deviation in ln(k): 3.4305599627564725""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C +Total Standard Deviation in ln(k): 3.4305599627564725 +""", +) + +entry( + index = 672, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.197332,'s^-1'), n=3.35836, w0=(411000,'J/mol'), E0=(61065.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 673, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.23105e-09,'s^-1'), n=5.97729, w0=(411000,'J/mol'), E0=(43279.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05974082031380661, var=1.331602198737592, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 2.4634679927174643"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 2.4634679927174643""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 2.4634679927174643 +""", +) + +entry( + index = 674, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.62e+09,'s^-1'), n=1.05, w0=(411000,'J/mol'), E0=(122866,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 675, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.915e+06,'s^-1'), n=1.697, w0=(411000,'J/mol'), E0=(81746.1,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_N-Sp-5R!H-3C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 676, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.83e+08,'s^-1'), n=1.45, w0=(411000,'J/mol'), E0=(156568,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-1C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 677, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_1C-inRing", + kinetics = ArrheniusBM(A=(1.0253e+08,'s^-1'), n=1.58427, w0=(411000,'J/mol'), E0=(155395,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 678, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_N-1C-inRing", + kinetics = ArrheniusBM(A=(53324.9,'s^-1'), n=2.14607, w0=(411000,'J/mol'), E0=(135224,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_3C-inRing_Ext-8R!H-R_Ext-9R!H-R_Ext-8R!H-R_Ext-9R!H-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 679, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_Ext-9R!H-R", + kinetics = ArrheniusBM(A=(250000,'s^-1'), n=1.95, w0=(411000,'J/mol'), E0=(136976,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_Ext-9R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_Ext-9R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_Ext-9R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 680, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_1C-inRing", + kinetics = ArrheniusBM(A=(0.107,'s^-1'), n=3.67, w0=(411000,'J/mol'), E0=(152988,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 681, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_N-1C-inRing", + kinetics = ArrheniusBM(A=(1798.54,'s^-1'), n=2.16768, w0=(411000,'J/mol'), E0=(92181.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_Sp-8R!H=7R!H_N-3C-inRing_Ext-6R!H-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 682, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H", + kinetics = ArrheniusBM(A=(1.72084e-38,'s^-1'), n=15.0845, w0=(411000,'J/mol'), E0=(17985,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15182761116122837, var=42.20479858949331, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H + Total Standard Deviation in ln(k): 13.405282020483387"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H +Total Standard Deviation in ln(k): 13.405282020483387""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H +Total Standard Deviation in ln(k): 13.405282020483387 +""", +) + +entry( + index = 683, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H", + kinetics = ArrheniusBM(A=(2.81124e+06,'s^-1'), n=1.94666, w0=(411000,'J/mol'), E0=(150997,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0013828052999337627, var=5.152630079601109, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H + Total Standard Deviation in ln(k): 4.554103820116301"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H +Total Standard Deviation in ln(k): 4.554103820116301""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H +Total Standard Deviation in ln(k): 4.554103820116301 +""", +) + +entry( + index = 684, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-3C-1C", + kinetics = ArrheniusBM(A=(1.01286e-10,'s^-1'), n=6.74404, w0=(411000,'J/mol'), E0=(112702,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-3C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-3C-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 685, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(2.43199e+08,'s^-1'), n=1.68104, w0=(411000,'J/mol'), E0=(173555,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-3C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-3C-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-5R!H-R_N-4R!H-inRing_Ext-7R!H-R_Ext-8R!H-R_Ext-8R!H-R_N-Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 686, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.08089e+09,'s^-1'), n=0.742266, w0=(411000,'J/mol'), E0=(151874,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0018387564174322734, var=1.6806590502370513, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.6035632542573466"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.6035632542573466""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.6035632542573466 +""", +) + +entry( + index = 687, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.04551e+09,'s^-1'), n=1.46, w0=(411000,'J/mol'), E0=(161493,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.514661905379763e-15, var=80.48558491556025, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 17.985231889550487"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 17.985231889550487""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 17.985231889550487 +""", +) + +entry( + index = 688, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C", + kinetics = ArrheniusBM(A=(6.9728e-61,'s^-1'), n=21.3828, w0=(411000,'J/mol'), E0=(23780.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.32642214020757176, var=8.593533485355351, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C + Total Standard Deviation in ln(k): 6.696982723923911"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C +Total Standard Deviation in ln(k): 6.696982723923911""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C +Total Standard Deviation in ln(k): 6.696982723923911 +""", +) + +entry( + index = 689, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_1C-inRing", + kinetics = ArrheniusBM(A=(6.35122e+09,'s^-1'), n=0.783709, w0=(411000,'J/mol'), E0=(154228,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7573309526898814e-16, var=7.408525637179385, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_1C-inRing + Total Standard Deviation in ln(k): 5.456609608908543"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_1C-inRing +Total Standard Deviation in ln(k): 5.456609608908543""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_1C-inRing +Total Standard Deviation in ln(k): 5.456609608908543 +""", +) + +entry( + index = 690, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_N-1C-inRing", + kinetics = ArrheniusBM(A=(96112.2,'s^-1'), n=2.08634, w0=(411000,'J/mol'), E0=(180021,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 691, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.34958e+08,'s^-1'), n=0.96, w0=(411000,'J/mol'), E0=(148315,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.5366285422883864e-15, var=0.30950448886871756, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 1.115296824032291"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.115296824032291""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.115296824032291 +""", +) + +entry( + index = 692, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.72656e+09,'s^-1'), n=0.895, w0=(411000,'J/mol'), E0=(161284,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.782043419212083e-15, var=0.003958535609340644, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C_Ext-3C-R + Total Standard Deviation in ln(k): 0.12613170529821086"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 0.12613170529821086""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Int-3C-1C_Ext-3C-R +Total Standard Deviation in ln(k): 0.12613170529821086 +""", +) + +entry( + index = 693, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing", + kinetics = ArrheniusBM(A=(8.72575e+06,'s^-1'), n=1.71375, w0=(411000,'J/mol'), E0=(151725,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003294223662091774, var=2.172823987507329, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing + Total Standard Deviation in ln(k): 2.963357082517756"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing +Total Standard Deviation in ln(k): 2.963357082517756""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing +Total Standard Deviation in ln(k): 2.963357082517756 +""", +) + +entry( + index = 694, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_N-1C-inRing", + kinetics = ArrheniusBM(A=(1.49894e+08,'s^-1'), n=1.39072, w0=(411000,'J/mol'), E0=(155094,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 695, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C", + kinetics = ArrheniusBM(A=(2.92655e+06,'s^-1'), n=0.710881, w0=(411000,'J/mol'), E0=(71940.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05497253040036928, var=2.549063386596073, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C + Total Standard Deviation in ln(k): 3.338839159755758"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 3.338839159755758""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 3.338839159755758 +""", +) + +entry( + index = 696, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(2000,'s^-1'), n=1.9, w0=(411000,'J/mol'), E0=(53308.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 697, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.45158e+07,'s^-1'), n=0.826543, w0=(411000,'J/mol'), E0=(59022.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07180797502318415, var=1.8911724717287335, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 2.9373318542451945"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 2.9373318542451945""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 2.9373318542451945 +""", +) + +entry( + index = 698, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-3C-R", + kinetics = ArrheniusBM(A=(254,'s^-1'), n=2.6, w0=(411000,'J/mol'), E0=(59673.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 699, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C", + kinetics = ArrheniusBM(A=(8463.98,'s^-1'), n=1.59356, w0=(411000,'J/mol'), E0=(50234.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008462870638694987, var=1.7956361405058099, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C + Total Standard Deviation in ln(k): 2.707635532019671"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C +Total Standard Deviation in ln(k): 2.707635532019671""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C +Total Standard Deviation in ln(k): 2.707635532019671 +""", +) + +entry( + index = 700, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_N-7R!H->C", + kinetics = ArrheniusBM(A=(377,'s^-1'), n=2.2, w0=(411000,'J/mol'), E0=(54993.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 701, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Int-6R!H-3C", + kinetics = ArrheniusBM(A=(1.99586e+06,'s^-1'), n=1.37598, w0=(411000,'J/mol'), E0=(70546.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Int-6R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Int-6R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Int-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_N-Sp-7R!H-6R!H_Int-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", ) entry( - index = 649, - label = "R2H_S;Cd_rad_out;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (1.67e+10, 's^-1'), - n = 0.79, - alpha = 0, - E0 = (35.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + index = 702, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.12847e+09,'s^-1'), n=0.419, w0=(411000,'J/mol'), E0=(62486.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04622755911655563, var=2.2177514806162852, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R + Total Standard Deviation in ln(k): 3.101624574099854"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 3.101624574099854""", longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 3.101624574099854 """, ) entry( - index = 658, - label = "R2H_S;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (4.89e+09, 's^-1'), - n = 0.81, - alpha = 0, - E0 = (25.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + index = 703, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(22274.5,'s^-1'), n=1.79535, w0=(411000,'J/mol'), E0=(50329.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.441094538585411, var=67.26916404082088, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 30.11348406435247"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 30.11348406435247""", longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 30.11348406435247 """, ) entry( - index = 660, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (8.83e+10, 's^-1'), - n = 0.3, - alpha = 0, - E0 = (29.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + index = 704, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.78e+08,'s^-1'), n=1, w0=(411000,'J/mol'), E0=(147687,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-9.240074696425269e-29, var=3.669189285409231e-28, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.8400957005439667e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.8400957005439667e-14""", longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-3C-inRing_N-4R!H->O_Ext-3C-R_N-Sp-6R!H=3C_Int-4C-3C_Sp-4C-3C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.8400957005439667e-14 """, ) entry( - index = 662, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (8.2e+09, 's^-1'), - n = 0.65, - alpha = 0, - E0 = (31.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 1018, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (5.14e-16, 's^-1'), - n = 8.15, - alpha = 0, - E0 = (16.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1019, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (2.76e-23, 's^-1'), - n = 10.17, - alpha = 0, - E0 = (13.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1020, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (8.59e-19, 's^-1'), - n = 8.79, - alpha = 0, - E0 = (16.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1022, - label = "R4H_SSS;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (0.00181, 's^-1'), - n = 4.25, - alpha = 0, - E0 = (9.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1024, - label = "R5H_SSSS;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (10500, 's^-1'), - n = 2.14, - alpha = 0, - E0 = (7.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1028, - label = "R6H_SSSSS;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (10500, 's^-1'), - n = 2.14, - alpha = 0, - E0 = (7.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1029, - label = "R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (46.1, 's^-1'), - n = 3.21, - alpha = 0, - E0 = (14.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + index = 705, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(4.81442e+10,'s^-1'), n=0.348527, w0=(435000,'J/mol'), E0=(90096.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005484669336264653, var=4.106488125428435, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 4.076270296760054"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 4.076270296760054""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 4.076270296760054 +""", +) + +entry( + index = 706, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.75e+08,'s^-1'), n=1.7, w0=(435000,'J/mol'), E0=(88497.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 707, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(9.8388e+08,'s^-1'), n=0.534541, w0=(435000,'J/mol'), E0=(82869.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_7R!H->C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 708, + label = "Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.79419e+09,'s^-1'), n=1.29445, w0=(435000,'J/mol'), E0=(92015.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->O_Ext-1O-R_N-4R!H->C_Ext-4BrClFINOPSSi-R_Int-5R!H-3R!H_Ext-3R!H-R_6R!H->C_Sp-6C-3R!H_Ext-3R!H-R_N-7R!H->C_Ext-5R!H-R_Ext-7BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 709, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(25800,'s^-1'), n=2.04, w0=(411000,'J/mol'), E0=(112003,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 710, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.251,'s^-1'), n=3.86, w0=(411000,'J/mol'), E0=(63700.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 711, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(377000,'s^-1'), n=1.63, w0=(411000,'J/mol'), E0=(82613.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_Ext-6R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 712, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_6R!H->O", + kinetics = ArrheniusBM(A=(1854.24,'s^-1'), n=2.35598, w0=(411000,'J/mol'), E0=(80117.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7573309526898815e-15, var=12.82123719939755, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_6R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_6R!H->O + Total Standard Deviation in ln(k): 7.178305821272933"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_6R!H->O +Total Standard Deviation in ln(k): 7.178305821272933""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_6R!H->O +Total Standard Deviation in ln(k): 7.178305821272933 +""", +) + +entry( + index = 713, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O", + kinetics = ArrheniusBM(A=(0.0908716,'s^-1'), n=3.45696, w0=(411000,'J/mol'), E0=(65475.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06291432071007827, var=1.4927155370519378, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O + Total Standard Deviation in ln(k): 2.607396110893502"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O +Total Standard Deviation in ln(k): 2.607396110893502""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O +Total Standard Deviation in ln(k): 2.607396110893502 +""", +) + +entry( + index = 714, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(264300,'s^-1'), n=1.839, w0=(411000,'J/mol'), E0=(75210.2,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 715, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(1.478,'s^-1'), n=3.436, w0=(411000,'J/mol'), E0=(63075.6,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Sp-7R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Sp-7R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 716, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_N-Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(1.286e+08,'s^-1'), n=1.323, w0=(411000,'J/mol'), E0=(83158,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_N-Sp-7R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_N-Sp-7R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_N-Sp-4R!H-1C_Sp-5R!H-3C_Ext-3C-R_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 717, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.67e+09,'s^-1'), n=1.14, w0=(411000,'J/mol'), E0=(148658,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_Sp-9R!H=6R!H_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 718, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H_Int-6R!H-3C", + kinetics = ArrheniusBM(A=(1.46e+07,'s^-1'), n=1.66, w0=(411000,'J/mol'), E0=(154796,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H_Int-6R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H_Int-6R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H_Int-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Sp-5R!H=4R!H_Ext-5R!H-R_Ext-3C-R_Ext-7R!H-R_N-Sp-8R!H=7R!H_Sp-7R!H-3C_Ext-6R!H-R_N-Sp-9R!H=6R!H_Int-6R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 719, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.08655e+09,'s^-1'), n=0.75, w0=(411000,'J/mol'), E0=(149570,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=2.3164883580329096, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.0512096579309724"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.0512096579309724""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.0512096579309724 +""", +) + +entry( + index = 720, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C", + kinetics = ArrheniusBM(A=(7.80267e-62,'s^-1'), n=21.5956, w0=(411000,'J/mol'), E0=(10128.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13783209761794926, var=8.12523421395439, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C + Total Standard Deviation in ln(k): 6.060768337390117"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 6.060768337390117""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C +Total Standard Deviation in ln(k): 6.060768337390117 +""", +) + +entry( + index = 721, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_N-Sp-3C-1C", + kinetics = ArrheniusBM(A=(1.75e+11,'s^-1'), n=0.633, w0=(411000,'J/mol'), E0=(208478,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_N-Sp-3C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_N-Sp-3C-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_N-Sp-3C-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 722, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(1.94274e+10,'s^-1'), n=0.730382, w0=(411000,'J/mol'), E0=(161866,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0033684910933067078, var=2.2126809857589755, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 2.990523641489417"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 2.990523641489417""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 2.990523641489417 +""", +) + +entry( + index = 723, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(5.265e-07,'s^-1'), n=5.639, w0=(411000,'J/mol'), E0=(113971,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 724, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(531,'s^-1'), n=1.81, w0=(411000,'J/mol'), E0=(62391.2,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 725, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Int-7R!H-3C", + kinetics = ArrheniusBM(A=(90247.4,'s^-1'), n=1.49598, w0=(411000,'J/mol'), E0=(72708.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Int-7R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Int-7R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Int-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Int-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 726, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.28039,'s^-1'), n=2.37617, w0=(411000,'J/mol'), E0=(57374.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Ext-7R!H-R_8R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 727, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(171400,'s^-1'), n=1.46477, w0=(411000,'J/mol'), E0=(56612.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.887984046863722, var=78.77288225900539, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 32.58677321428953"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 32.58677321428953""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_Int-7R!H-3C_Ext-3C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 32.58677321428953 +""", +) + +entry( + index = 728, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2379.98,'s^-1'), n=1.84268, w0=(411000,'J/mol'), E0=(46677.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.015333042059421, var=36.634193273202385, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 22.222673529682922"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 22.222673529682922""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Ext-6R!H-R_Sp-7R!H-6R!H_7R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 22.222673529682922 +""", +) + +entry( + index = 729, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.816956,'s^-1'), n=2.92389, w0=(411000,'J/mol'), E0=(40162.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1527304170451046e-16, var=0.6719547612573656, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.6433384137476181"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.6433384137476181""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.6433384137476181 +""", +) + +entry( + index = 730, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(2.08308e+06,'s^-1'), n=1.3984, w0=(411000,'J/mol'), E0=(59703.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.246000262775281, var=40.96410970215077, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 23.49929050921465"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 23.49929050921465""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 23.49929050921465 +""", +) + +entry( + index = 731, + label = "Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(4.87e+10,'s^-1'), n=0.35, w0=(435000,'J/mol'), E0=(84310.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-3R!H->C_Ext-3OS-R_Ext-4R!H-R_3OS->O_Int-5R!H-1C_Ext-1C-R_Sp-6R!H-1C_6R!H->C_Ext-1C-R_7R!H->C_N-4R!H->C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 732, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C", + kinetics = ArrheniusBM(A=(0.237756,'s^-1'), n=3.35173, w0=(411000,'J/mol'), E0=(68046,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.138076153198593, var=2.7711574004402966, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C + Total Standard Deviation in ln(k): 3.684166131002509"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C +Total Standard Deviation in ln(k): 3.684166131002509""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C +Total Standard Deviation in ln(k): 3.684166131002509 +""", +) + +entry( + index = 733, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.00114,'s^-1'), n=3.95, w0=(411000,'J/mol'), E0=(56059.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 734, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(120000,'s^-1'), n=2.099, w0=(411000,'J/mol'), E0=(145365,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 735, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(162.558,'s^-1'), n=2.97254, w0=(411000,'J/mol'), E0=(148773,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.003094228411961254, var=5.634946495075013, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C + Total Standard Deviation in ln(k): 4.7666230384698025"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C +Total Standard Deviation in ln(k): 4.7666230384698025""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C +Total Standard Deviation in ln(k): 4.7666230384698025 +""", +) + +entry( + index = 736, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-7R!H-3C", + kinetics = ArrheniusBM(A=(9.66829e+07,'s^-1'), n=0.859294, w0=(411000,'J/mol'), E0=(177828,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-7R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-7R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_N-Sp-7R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 737, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.6287e+10,'s^-1'), n=0.730417, w0=(411000,'J/mol'), E0=(159982,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7573309526898815e-15, var=10.17506711538144, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H_Ext-1C-R + Total Standard Deviation in ln(k): 6.394780333788244"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H_Ext-1C-R +Total Standard Deviation in ln(k): 6.394780333788244""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Int-3C-1C_Sp-3C-1C_Sp-5R!H-4R!H_1C-inRing_Sp-6R!H-5R!H_Ext-1C-R +Total Standard Deviation in ln(k): 6.394780333788244 +""", +) + +entry( + index = 738, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(0.0508,'s^-1'), n=3.24, w0=(411000,'J/mol'), E0=(37605.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 739, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(35.2189,'s^-1'), n=2.49147, w0=(411000,'J/mol'), E0=(44268.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-5R!H-inRing_N-3C-inRing_Ext-5R!H-R_4R!H->C_Sp-6R!H-5R!H_6R!H->C_Ext-3C-R_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 740, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.86e+10,'s^-1'), n=0.58, w0=(411000,'J/mol'), E0=(120929,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 741, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.0638484,'s^-1'), n=3.5157, w0=(411000,'J/mol'), E0=(65910.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2256101082383283, var=3.132344963360579, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R + Total Standard Deviation in ln(k): 4.114926319067642"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 4.114926319067642""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 4.114926319067642 +""", +) + +entry( + index = 742, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_1C-inRing", + kinetics = ArrheniusBM(A=(1.21898e+10,'s^-1'), n=0.709077, w0=(411000,'J/mol'), E0=(162327,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8451975003243754e-15, var=2.630409126716088, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_1C-inRing + Total Standard Deviation in ln(k): 3.2513868189327604"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 3.2513868189327604""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_1C-inRing +Total Standard Deviation in ln(k): 3.2513868189327604 +""", +) + +entry( + index = 743, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_N-1C-inRing", + kinetics = ArrheniusBM(A=(1.842e-10,'s^-1'), n=6.38, w0=(411000,'J/mol'), E0=(129571,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_N-Sp-5R!H=4R!H_5R!H-inRing_N-3C-inRing_Sp-4R!H-1C_Ext-5R!H-R_Ext-3C-R_Ext-6R!H-R_Int-3C-1C_Sp-3C-1C_Sp-7R!H-3C_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 744, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(3600.87,'s^-1'), n=2.91748, w0=(411000,'J/mol'), E0=(72135.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 745, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_6CS->C", + kinetics = ArrheniusBM(A=(0.0124098,'s^-1'), n=3.75147, w0=(411000,'J/mol'), E0=(65302.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_6CS->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_6CS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_6CS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_6CS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 746, + label = "Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_N-6CS->C", + kinetics = ArrheniusBM(A=(1.79e-05,'s^-1'), n=4.5, w0=(411000,'J/mol'), E0=(58687.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_N-6CS->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_N-6CS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_N-6CS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_3R!H->C_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Int-5R!H-3C_Sp-5R!H-4R!H_N-Sp-5R!H-=3C_Ext-1C-R_N-5R!H-inRing_Sp-4R!H-1C_N-1C-inRing_5R!H->C_N-6R!H->O_4R!H->C_Ext-3C-R_N-6CS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", ) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index c0e0941f8f..d4348df752 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1,715 +1,748 @@ -C:C([CH2])CCC:C +C2H3O3 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {6,D} -4 C u0 p0 c0 {2,S} {7,D} {12,S} -5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -6 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u0 p0 c0 {4,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C4H9O +C2H3O3-2 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {3,S} +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {4,D} +4 *4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {2,S} + +S1C4 +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 O u0 p2 c0 {6,D} +3 *5 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {2,D} {4,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -[CH2]C:CCCC +S1C4b multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {2,S} {5,D} {14,S} -5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} -6 *2 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +1 *2 O u0 p2 c0 {5,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 *1 C u1 p0 c0 {4,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} -C4H9S +S2C4 multiplicity 2 -1 *2 S u0 p2 c0 {4,S} {14,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {5,S} +2 O u0 p2 c0 {6,D} +3 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {1,S} -C5H9-8 +S2C4b multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 *2 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {2,D} {3,S} {4,S} +6 *1 C u1 p0 c0 {3,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} -C5H9-9 +C4H7O2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *1 C u1 p0 c0 {4,D} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 *1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {6,D} +3 *6 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *5 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C4H7O-4 +C4H7O2b multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {11,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 *1 C u1 p0 c0 {4,D} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *2 C u1 p0 c0 {5,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} -C5H9-2 +C7H9 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C5H9-3 +C7H9-2 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C5H9-4 +C7H9-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C5H9-5 +C7H9-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -6 *3 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C5H9-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {1,S} {4,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -C5H9-7 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C6H13S-3 +C7H9-5 multiplicity 2 -1 S u0 p2 c0 {5,S} {20,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} -8 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {1,S} - -CH3O3-2 -multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {4,S} {6,S} -3 *2 O u0 p2 c0 {1,S} {7,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H11 +C7H9-6 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -5 *5 C u0 p0 c0 {2,S} {3,D} {15,S} -6 C u0 p0 c0 {4,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 *3 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C7H13 +C7H9-7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} 8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C7H15 +C7H9-8 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 *2 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {22,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C[CH]CCCCC +C7H9-9 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 *1 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *2 C u1 p0 c0 {4,S} {6,S} {22,S} -8 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} - -C10H9-33 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {10,D} -3 C u0 p0 c0 {2,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {3,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {16,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {15,S} -10 C u0 p0 c0 {2,D} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} -C10H9-32 +C7H9-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {5,B} {8,B} -5 C u0 p0 c0 {3,S} {4,B} {7,B} -6 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -7 C u0 p0 c0 {5,B} {9,B} {16,S} -8 C u0 p0 c0 {4,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -C10H9-31 +C7H9-12 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {6,B} {8,B} -6 C u0 p0 c0 {3,S} {5,B} {7,B} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {5,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -C10H9-30 +C7H9-13 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,B} {10,B} {18,S} -6 C u0 p0 c0 {3,S} {8,D} {19,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {4,S} {6,D} {14,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 C u0 p0 c0 {5,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C10H9-34 +C7H9-14 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {4,S} {7,B} -4 C u0 p0 c0 {3,S} {5,S} {10,D} -5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {17,S} -9 C u0 p0 c0 {6,B} {8,B} {15,S} -10 C u0 p0 c0 {4,D} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C6H11-4 +C7H9-15 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} -5 C u0 p0 c0 {1,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C10H11-19 +C7H9-16 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,D} {8,S} -5 C u0 p0 c0 {1,S} {10,D} {17,S} -6 *1 C u1 p0 c0 {2,S} {9,S} {16,S} -7 C u0 p0 c0 {4,D} {10,S} {19,S} -8 C u0 p0 c0 {4,S} {9,D} {18,S} -9 C u0 p0 c0 {6,S} {8,D} {21,S} -10 C u0 p0 c0 {5,D} {7,S} {20,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {2,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} +7 C u0 p0 c0 {4,S} {5,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C3H7O +C7H9-18 multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C6H7-8 +C7H9-19 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H15O +C7H9-20 multiplicity 2 -1 *1 O u1 p2 c0 {8,S} -2 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} -6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} -8 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} 9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C3H7S +C7H9-21 multiplicity 2 -1 *2 S u0 p2 c0 {3,S} {11,S} -2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C10H11-10 +C7H9-22 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {8,D} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {5,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -CC[CH2] +C7H7 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C10H11-13 +C7H7-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 C u0 p0 c0 {2,S} {10,D} {17,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {4,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {13,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} -C5H5-2 +C7H7-3 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -6 *3 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-4 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {12,S} +7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -[CH2]C:CC +C7H7-5 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *5 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *2 C u1 p0 c0 {3,S} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C7H7-7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -C10H11-12 +C5H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -5 C u0 p0 c0 {1,S} {9,D} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {3,S} {6,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *1 C u1 p0 c0 {1,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} -C10H11-15 +C5H5-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {6,D} {20,S} -10 C u0 p0 c0 {7,D} {8,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C6H7 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C6H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C6H7-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} C6H7-4 multiplicity 2 @@ -727,46 +760,52 @@ multiplicity 2 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -C8H15 +C6H7-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -C10H11-17 +C6H7-6 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {13,S} -4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {7,D} {15,S} -6 C u0 p0 c0 {2,S} {8,D} {16,S} -7 C u0 p0 c0 {5,D} {8,S} {17,S} -8 C u0 p0 c0 {6,D} {7,S} {18,S} -9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C10H11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} 10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} @@ -777,1639 +816,1317 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C3H7O-12 +C10H11-2 multiplicity 2 -1 O u0 p2 c0 {4,S} {11,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -5 *3 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} - -C3H7O-10 -multiplicity 2 -1 O u0 p2 c0 {4,S} {11,S} -2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 *5 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 *4 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} -C6H7-6 +C10H11-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C[CH]CCCCCC +C10H11-4 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *8 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} -6 *1 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *2 C u1 p0 c0 {5,S} {7,S} {25,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} +7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {5,D} {9,S} {18,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 *3 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} -C5H11O2-17 +C10H11-5 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {6,S} -2 *1 O u1 p2 c0 {1,S} -3 *8 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 *5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} -6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,D} {6,S} {14,S} +5 *8 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {4,S} {16,S} +7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C8H7-2 -multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {5,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {9,S} -5 *5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 *2 C u0 p0 c0 {5,D} {14,S} {15,S} -8 *1 C u1 p0 c0 {1,B} {6,B} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C5H11O2-15 +C10H11-6 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {6,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} +3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {5,S} {8,D} {19,S} +10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} -C:C(C)CC[CH]C:C +C10H11-7 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {7,D} -5 *2 C u1 p0 c0 {2,S} {6,S} {16,S} -6 C u0 p0 c0 {5,S} {8,D} {17,S} -7 C u0 p0 c0 {4,D} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C4H9O2-15 +C10H11-8 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 *7 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -6 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {6,S} - -C5H11O2-13 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -5 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C5H11O2-12 +C10H11-9 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H13-8 +C10H11-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *1 C u1 p0 c0 {3,S} {4,S} {6,S} -6 *4 C u0 p0 c0 {1,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H13-9 +C10H11-11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {2,S} {6,S} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {4,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C5H11O2-11 +C10H11-12 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {3,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H13-2 +C10H11-13 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 C u0 p0 c0 {1,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H13-3 +C10H11-14 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C:CC[CH2] +C10H11-15 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H13-6 +C10H11-16 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -5 *2 C u0 p0 c0 {6,S} {7,S} {12,S} {17,S} -6 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} -C7H13-7 +C10H11-17 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {7,D} -6 *1 C u1 p0 c0 {4,S} {5,S} {18,S} -7 C u0 p0 c0 {5,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H13-4 -multiplicity 2 -1 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C7H13-5 +C10H11-18 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} - -C4H7O-3 -multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {2,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {4,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C4H7O-2 +C6H7-8 multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {12,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {1,S} - -CH3O -multiplicity 2 -1 *2 O u0 p2 c0 {2,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -C4H7S +C6H7-7 multiplicity 2 -1 *2 S u0 p2 c0 {5,S} {12,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {1,S} - -C:C(C)CCC[CH2] -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *7 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {2,S} {4,S} {7,D} -6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} -7 C u0 p0 c0 {5,D} {19,S} {20,S} +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *3 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -CC:CC[CH2] -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} -5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C3H3O2 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {6,S} -4 *2 C u0 p0 c0 {5,D} {7,S} {8,S} -5 *5 C u0 p0 c0 {3,D} {4,D} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} -C10H11 +C9H11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,D} {6,S} {15,S} -6 C u0 p0 c0 {3,D} {5,S} {16,S} -7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} -[CH2]CCCC +C9H11-2 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *2 C u1 p0 c0 {3,S} {15,S} {16,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -CCCC[CH2]-2 +C9H11-3 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C3H7O2-10 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {12,S} -3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {2,S} - -C10H11-20 +C9H11-4 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -5 C u0 p0 c0 {4,S} {8,S} {9,D} -6 C u0 p0 c0 {1,S} {10,D} {17,S} -7 C u0 p0 c0 {2,S} {8,D} {18,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-21 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,S} {5,D} -3 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -4 C u0 p0 c0 {2,S} {6,D} {14,S} -5 C u0 p0 c0 {2,D} {7,S} {15,S} -6 C u0 p0 c0 {3,S} {4,D} {16,S} -7 C u0 p0 c0 {5,S} {8,D} {17,S} -8 C u0 p0 c0 {7,D} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} -C10H11-22 +C9H11-5 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {5,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} -4 C u0 p0 c0 {1,S} {5,D} {14,S} -5 C u0 p0 c0 {2,S} {4,D} {15,S} -6 C u0 p0 c0 {2,D} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {8,D} {17,S} -8 C u0 p0 c0 {7,D} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} -C10H11-23 +C9H11-6 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 *9 C u0 p0 c0 {3,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {2,D} {13,S} -4 C u0 p0 c0 {1,S} {5,D} {14,S} -5 C u0 p0 c0 {2,S} {4,D} {15,S} -6 *8 C u0 p0 c0 {2,S} {7,D} {16,S} -7 *7 C u0 p0 c0 {6,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} -C10H11-24 +C9H11-7 multiplicity 2 -1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {4,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {14,S} -4 C u0 p0 c0 {2,D} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {18,S} -6 C u0 p0 c0 {2,S} {10,D} {19,S} -7 C u0 p0 c0 {3,D} {10,S} {21,S} -8 C u1 p0 c0 {4,S} {9,S} {15,S} -9 C u0 p0 c0 {5,D} {8,S} {17,S} -10 C u0 p0 c0 {6,D} {7,S} {20,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *2 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} - -S1C4b -multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {13,S} -2 O u0 p2 c0 {5,D} -3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 *5 C u0 p0 c0 {1,S} {2,D} {3,S} -6 *1 C u1 p0 c0 {4,S} {11,S} {12,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -CCCCCC[CH2]-1 +C9H11-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 *1 C u1 p0 c0 {4,B} {8,B} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} -CCCCCC[CH2]-2 +C9H11-9 multiplicity 2 -1 *8 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 *2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 *1 C u1 p0 c0 {4,B} {8,B} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 *3 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} -C[CH]CCCC +C9H11-10 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *2 C u1 p0 c0 {3,S} {5,S} {19,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {17,S} +5 *2 C u0 p0 c0 {3,B} {8,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *3 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C6H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-2 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} -C3H7O4 +C6H9-3 multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {1,S} {14,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} - -C3H7O2 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C9H9 +C6H9-4 multiplicity 2 -1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *2 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {8,S} -C:CCC:C[CH2] +C6H9-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} -5 C u0 p0 c0 {3,D} {14,S} {15,S} -6 *1 C u1 p0 c0 {4,S} {12,S} {13,S} +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {5,S} -[CH2]CC +C6H9-6 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -C4H9O4 -multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {1,S} {17,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -6 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} -7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} - -C9H11-10 +C10H9 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {17,S} -5 *2 C u0 p0 c0 {3,B} {8,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {18,S} -9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 *3 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C6H13O-9 +C10H9-2 multiplicity 2 -1 *4 O u0 p2 c0 {5,S} {7,S} -2 *8 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -5 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {17,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 *1 C u1 p0 c0 {3,B} {7,B} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} -C6H13O-8 +C10H9-3 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {6,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C6H13O-3 +C10H9-4 multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -6 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} -C6H13O-2 +C10H9-5 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {20,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +8 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H15O-2 +C10H9-7 multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {23,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} -5 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -6 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {10,D} {16,S} +8 *2 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H15O-3 +C10H9-8 multiplicity 2 -1 *1 O u1 p2 c0 {8,S} -2 *8 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -3 *7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *4 C u0 p0 c0 {1,S} {6,S} {22,S} {23,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H15O-4 +C10H9-9 multiplicity 2 -1 *2 O u0 p2 c0 {6,S} {23,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 *8 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 *4 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} -6 *5 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} -7 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {5,S} {7,S} {22,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 *3 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C6H13O-6 +C10H9-10 multiplicity 2 -1 *2 O u0 p2 c0 {6,S} {20,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -6 *5 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -7 *1 C u1 p0 c0 {5,S} {18,S} {19,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,B} {7,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {15,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 *2 C u0 p0 c0 {4,S} {7,D} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {7,S} -20 *3 H u0 p0 c0 {1,S} -C6H13O-5 +C10H9-11 multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *8 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -5 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} -7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,B} {3,B} {10,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,S} {9,D} {16,S} +8 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C6H13O-4 +C10H9-12 multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {20,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 *5 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {15,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 *3 H u0 p0 c0 {1,S} - -C:CCC[CH2] -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C9H9-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C9H9-17 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 *2 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {2,S} {9,D} {11,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {8,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C9H9-14 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} -9 *1 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C9H9-15 +C10H9-13 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *2 C u0 p0 c0 {2,S} {9,D} {11,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *5 C u0 p0 c0 {8,S} {9,D} {16,S} +8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} +9 *2 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C9H9-12 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} -4 C u0 p0 c0 {3,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {2,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {3,B} {7,B} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C9H9-13 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *4 C u0 p0 c0 {2,S} {9,D} {11,S} -9 *2 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C9H9-10 +C10H9-14 multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {4,S} 2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {10,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {17,S} 5 C u0 p0 c0 {2,B} {6,B} {12,S} 6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 *4 C u0 p0 c0 {4,D} {9,S} {16,S} -9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} -10 *3 H u0 p0 c0 {4,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *5 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} +17 *3 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C9H9-11 +C10H9-15 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} -3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {13,S} -8 *1 C u1 p0 c0 {2,S} {17,S} {18,S} -9 C u0 p0 c0 {2,D} {15,S} {16,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C9H9-18 +C10H9-16 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} 6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C9H9-19 +C10H9-17 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *2 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {11,S} +7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -[CH2]CCCCCC +C10H9-18 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *8 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 *2 C u1 p0 c0 {5,S} {21,S} {22,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 *2 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *6 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 *3 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C4H9O-10 +C6H7-9 multiplicity 2 -1 *2 O u0 p2 c0 {2,S} {14,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {1,S} - -C3H7O3 -multiplicity 2 -1 O u0 p2 c0 {4,S} {13,S} -2 *4 O u0 p2 c0 {3,S} {5,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -7 *3 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} -C2H5S +C6H7-10 multiplicity 2 -1 *2 S u0 p2 c0 {2,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -C2H5O2-4 +C10H11-19 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *1 C u1 p0 c0 {3,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {10,D} {17,S} +6 *1 C u1 p0 c0 {2,S} {9,S} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {19,S} +8 C u0 p0 c0 {4,S} {9,D} {18,S} +9 C u0 p0 c0 {6,S} {8,D} {21,S} +10 C u0 p0 c0 {5,D} {7,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C10H11-9 +C10H11-20 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} 2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {1,S} {9,D} {18,S} -7 C u0 p0 c0 {2,S} {5,D} {17,S} -8 C u0 p0 c0 {3,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {8,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {17,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C10H11-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 C u0 p0 c0 {3,S} {9,D} {17,S} -7 C u0 p0 c0 {4,S} {5,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {21,S} -10 C u0 p0 c0 {8,D} {9,S} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C:C(C)[CH]C:C -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} -3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {2,D} {12,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C2H5O2-2 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {9,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {2,S} - -C10H11-3 +C10H11-21 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u0 p0 c0 {2,S} {7,D} {14,S} -5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} -6 C u0 p0 c0 {3,D} {7,S} {17,S} -7 C u0 p0 c0 {4,D} {6,S} {15,S} -8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {15,S} +6 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C10H11-2 +C10H11-22 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} -4 C u0 p0 c0 {2,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 *6 C u0 p0 c0 {2,S} {10,D} {17,S} -7 *5 C u0 p0 c0 {3,D} {10,S} {21,S} -8 C u0 p0 c0 {4,D} {9,S} {18,S} -9 C u0 p0 c0 {5,D} {8,S} {19,S} -10 *4 C u0 p0 c0 {6,D} {7,S} {20,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 C u0 p0 c0 {2,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} -C10H11-5 +C10H11-23 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {5,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u0 p0 c0 {2,D} {6,S} {14,S} -5 *8 C u0 p0 c0 {2,S} {7,D} {15,S} -6 C u0 p0 c0 {3,D} {4,S} {16,S} -7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *9 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {7,D} {16,S} +7 *7 C u0 p0 c0 {6,D} {8,S} {17,S} 8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} 9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} 10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} @@ -2425,1216 +2142,1159 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C10H11-4 +C10H11-24 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} -3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {10,D} {17,S} -6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} -7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} -8 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {5,D} {9,S} {18,S} -11 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u1 p0 c0 {4,S} {9,S} {15,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 C u0 p0 c0 {6,D} {7,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C9H9 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} -C10H11-7 +C9H9-2 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} -2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {1,S} {9,D} {18,S} -7 C u0 p0 c0 {2,S} {5,D} {17,S} -8 C u0 p0 c0 {3,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 *3 H u0 p0 c0 {8,S} -C10H11-6 +C9H9-3 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} -3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -5 C u0 p0 c0 {2,D} {9,S} {17,S} -6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} -7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} -8 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {5,S} {8,D} {19,S} -10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} -11 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C3H7O-2 +C9H9-4 multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {11,S} -2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {10,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C5H9-19 +C9H9-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *2 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C3H7O-4 +C9H9-6 multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C3H7O-5 +C9H9-7 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C3H7O-6 +C9H9-8 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {11,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {2,D} {15,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C3H7O-7 +C9H9-9 multiplicity 2 -1 O u0 p2 c0 {3,S} {11,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C5H9-12 +C9H9-10 multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} -4 *2 C u0 p0 c0 {2,S} {5,D} {12,S} -5 *4 C u0 p0 c0 {3,S} {4,D} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C5H9-13 +C9H9-11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,D} {13,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {4,D} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +9 C u0 p0 c0 {2,D} {15,S} {16,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C5H9-10 +C9H9-12 multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 *2 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C5H9-11 +C9H9-13 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {5,D} {14,S} -5 *1 C u1 p0 c0 {3,S} {4,D} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {11,S} +9 *2 C u0 p0 c0 {8,D} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {8,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C5H9-16 +C9H9-14 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} -C5H9-17 +C9H9-15 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C5H9-14 +C9H9-16 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -CCCC[CH]CCC +C9H9-17 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} -6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} -7 *1 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} -8 *2 C u1 p0 c0 {4,S} {5,S} {25,S} -9 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 *3 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} - -C2H5O-3 -multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -C2H5O-2 -multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {3,S} - -C2H5O-4 -multiplicity 2 -1 O u0 p2 c0 {2,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} -4 *3 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C6H13O3 +C9H9-18 multiplicity 2 -1 O u0 p2 c0 {4,S} {22,S} -2 *4 O u0 p2 c0 {3,S} {8,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *8 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} -8 *6 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -9 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {1,S} -C6H13O2 +C9H9-19 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -C5H11-2 +C9H9-20 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {16,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C5H11-3 +C9H9-21 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 *1 C u1 p0 c0 {1,S} {4,S} {16,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C6H13S-4 +C9H9-22 multiplicity 2 -1 S u0 p2 c0 {7,S} {20,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {1,S} {5,S} {19,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {17,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C5H11-6 +C9H9-23 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *5 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C6H13S-2 +C9H9-24 multiplicity 2 -1 *4 S u0 p2 c0 {4,S} {7,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 *6 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {15,S} +4 *2 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} -C5H11-4 +C10H9-19 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} -C5H11-5 +C10H9-20 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} - -C3H7O2-3 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *3 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C6H7-9 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {2,S} {9,S} -4 C u0 p0 c0 {1,S} {5,D} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C10H11-18 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {4,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -4 C u0 p0 c0 {2,D} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {18,S} -6 C u0 p0 c0 {2,S} {10,D} {19,S} -7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} -8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C3H7O2-2 +C10H9-21 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} -2 *2 O u0 p2 c0 {1,S} {12,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {11,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *2 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -CH3S +C10H9-22 multiplicity 2 -1 *2 S u0 p2 c0 {2,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C10H11-11 +C10H9-23 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {10,D} {17,S} -5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {21,S} -10 C u0 p0 c0 {4,D} {9,S} {20,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 *1 C u1 p0 c0 {2,S} {4,D} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} -C:C([CH2])CC:C +C10H9-24 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {9,S} -4 *1 C u1 p0 c0 {2,S} {10,S} {11,S} -5 C u0 p0 c0 {2,D} {12,S} {13,S} -6 C u0 p0 c0 {3,D} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {6,D} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {14,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +6 *2 C u0 p0 c0 {3,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {17,S} +10 C u0 p0 c0 {7,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} + +C10H9-25 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {6,D} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,S} {4,D} {19,S} +6 C u0 p0 c0 {2,S} {3,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 C u0 p0 c0 {3,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {16,S} +10 C u0 p0 c0 {8,D} {9,S} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} -C6H7-3 +C10H9-26 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {2,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C6H7-2 +C10H9-27 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} -6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,B} {6,S} {8,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {2,D} {3,S} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} -C6H7-5 +C10H9-28 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,D} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 *1 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H11-14 +C10H9-29 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {6,D} {16,S} -6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 C u0 p0 c0 {4,S} {9,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {7,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} -C6H7-7 +C10H9-30 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {12,S} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,S} {6,D} {14,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {5,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} -C10H11-16 +C10H9-31 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} -5 C u0 p0 c0 {2,S} {6,D} {16,S} -6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {20,S} -9 C u0 p0 c0 {7,S} {10,D} {19,S} -10 C u0 p0 c0 {8,S} {9,D} {21,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} -C5H11O2-10 +C10H9-32 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 *1 C u1 p0 c0 {3,S} {16,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C3H7O2-7 +C10H9-33 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *3 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C3H7O2-6 +C10H9-34 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {2,S} - -C7H7 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 C u0 p0 c0 {2,S} {7,D} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C7H9 +C10H7 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {11,S} +9 *2 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *1 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C:C(C)C[CH2] -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} -C5H11O2 +C10H7-2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *1 C u1 p0 c0 {8,B} {9,B} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 *3 H u0 p0 c0 {8,S} -C2H5S-2 +C10H7-3 multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 *2 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} -C3H7S-2 +C10H7-4 multiplicity 2 -1 *1 S u1 p2 c0 {3,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,B} {4,B} {5,S} +2 *5 C u0 p0 c0 {3,S} {6,S} {9,D} +3 *4 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 C u0 p0 c0 {4,B} {8,B} {11,S} +8 C u0 p0 c0 {7,B} {10,B} {15,S} +9 *2 C u0 p0 c0 {2,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} -C6H13O2-3 +C10H7-5 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {6,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} -CH3S-2 +C10H7-6 multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 *4 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 *2 C u0 p0 c0 {3,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} -C:C[CH]CCCC +C8H7 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *1 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *3 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} -C6H11-17 +C8H7-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 *2 C u0 p0 c0 {5,D} {14,S} {15,S} +8 *1 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -C4H9-4 +C7H7-9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {2,B} {6,B} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C6H11-15 +C7H7-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {6,D} -5 *1 C u1 p0 c0 {4,S} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 *2 C u0 p0 c0 {1,B} {6,B} {8,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C6H11-14 +C9H9-25 multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} -C6H11-13 +C9H9-26 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,D} {16,S} {17,S} -6 *1 C u1 p0 c0 {2,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {4,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C6H11-12 +C9H9-27 multiplicity 2 -1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {6,S} -5 *2 C u0 p0 c0 {3,S} {6,D} {16,S} -6 *4 C u0 p0 c0 {4,S} {5,D} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {12,S} +5 C u0 p0 c0 {1,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {16,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} -C4H9-3 +C9H9-28 multiplicity 2 -1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} - -C6H11-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C7H15O2 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {7,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *8 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -7 *6 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} -9 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C6H11-19 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C6H11-18 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C2H5O3-3 -multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {10,S} -3 *1 O u1 p2 c0 {1,S} -4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -5 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {2,S} - -C2H5O3-2 -multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {5,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {10,S} -4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} C9H9-29 multiplicity 2 @@ -3657,83 +3317,41 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 *3 H u0 p0 c0 {6,S} -C9H9-28 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 *2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {1,S} {8,D} {13,S} -6 C u0 p0 c0 {2,S} {4,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 C u0 p0 c0 {5,D} {9,S} {17,S} -9 C u0 p0 c0 {7,D} {8,S} {18,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C9H9-27 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {7,S} {14,S} -4 C u0 p0 c0 {2,S} {8,D} {12,S} -5 C u0 p0 c0 {1,S} {9,D} {13,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {3,S} {6,D} {18,S} -8 C u0 p0 c0 {4,D} {9,S} {16,S} -9 C u0 p0 c0 {5,D} {8,S} {17,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {7,S} - -C9H9-26 +C9H9-30 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {7,S} {12,S} -4 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {13,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {16,S} -8 C u0 p0 c0 {5,D} {9,S} {17,S} -9 C u0 p0 c0 {4,D} {8,S} {18,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +18 *3 H u0 p0 c0 {6,S} -C9H9-25 +C9H9-31 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} 4 C u0 p0 c0 {1,S} {8,D} {15,S} 5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} 7 C u0 p0 c0 {5,D} {8,S} {16,S} 8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {3,S} {6,D} +9 *1 C u1 p0 c0 {2,S} {6,D} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} @@ -3741,624 +3359,363 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {6,S} -C9H9-24 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {15,S} -4 *2 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} -9 *1 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {9,S} - -C9H9-23 +C9H9-32 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 *5 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 *2 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {8,S} -C9H9-22 +C:CC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {1,S} {9,D} {17,S} -9 *1 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C9H9-21 +C:C[CH]C multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C9H9-20 +C:CCC[CH2] multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C4H5-8 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C4H5-3 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,D} {8,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -C4H5-2 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,D} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *5 C u0 p0 c0 {1,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -C4H5-5 +C:C[CH]CC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C4H5-4 +C:CCCC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {3,D} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C4H5-7 +C:C[CH]CCC multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C4H5-6 +C:CCCCC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H7 +C:C[CH]CCCC multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {10,B} -3 C u0 p0 c0 {1,B} {8,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {3,B} {9,B} {11,S} -9 *2 C u0 p0 c0 {8,B} {10,B} {17,S} -10 *1 C u1 p0 c0 {2,B} {9,B} -11 H u0 p0 c0 {8,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -CCCCCCC[CH2]-2 +C:CCCCCC[CH2] multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *8 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *7 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 *6 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} -5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -6 *4 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} -7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {6,S} {24,S} {25,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {5,S} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -CCCCCCC[CH2]-1 +C:C[CH]CCCCC multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} -5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -6 *4 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} -7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {6,S} {24,S} {25,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *1 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {4,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {6,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} - -C10H9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *2 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} - -C[CH2] -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C5H5 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *1 C u1 p0 c0 {1,S} {4,D} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C5H7 +C:C(C)C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {9,S} {10,S} -4 C u0 p0 c0 {5,D} {11,S} {12,S} -5 *1 C u1 p0 c0 {1,S} {4,D} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C5H9 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -C3H5O2 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {5,D} {8,S} -5 C u0 p0 c0 {4,D} {9,S} {10,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} - -C4H9-5 +C:C([CH2])CC multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} - -C4H9O2-8 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {2,S} -C4H9O2-9 +C:C(C)CC[CH2] multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C6H11-16 +C:C([CH2])CCC multiplicity 2 -1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {6,D} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *2 C u1 p0 c0 {4,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C4H9O2-4 +C:C(C)CCC[CH2] multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} - -C4H9O2-5 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 *2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C4H9O2-6 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} - -C4H9O2-7 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C4H9O2-2 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {6,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 *1 C u1 p0 c0 {1,S} {3,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} - -C4H9O2-3 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -CH3O3 -multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 *4 O u0 p2 c0 {3,S} {4,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} - -C6H11-11 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} -6 *1 C u1 p0 c0 {4,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {2,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} - -C6H13O2-4 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {5,S} -2 *2 O u0 p2 c0 {1,S} {21,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} -5 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -21 *3 H u0 p0 c0 {2,S} -C4H9-2 +C:C([CH2])CCCC multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {5,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -CC:C[CH2] +CC:CC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} [CH2]C:CCC multiplicity 2 @@ -4377,32 +3734,34 @@ multiplicity 2 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -C6H9-8 +CC:CCC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {12,S} {13,S} -5 C u0 p0 c0 {6,D} {14,S} {15,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C:C(C)CC[CH2] +[CH2]C:CCCC multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {16,S} {17,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *2 C u1 p0 c0 {5,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} @@ -4410,609 +3769,692 @@ multiplicity 2 11 *3 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C6H9-3 +C:C([CH2])CC:C multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {13,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *1 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -C6H9-2 -multiplicity 2 -1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {1,S} {5,D} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} - -C6H9-7 +C:C(C)[CH]C:C multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} 6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -C6H9-6 +C:CCC:C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {4,S} {12,S} {13,S} 7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} -C6H9-5 +C:C[CH]C:CC multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {1,S} {5,D} {14,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {13,S} +4 *2 C u1 p0 c0 {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -C6H9-4 +C:C([CH2])C:CC multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {4,S} {5,S} {6,D} +3 *5 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *6 C u0 p0 c0 {2,S} {3,D} {11,S} +5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -C2H5O4-2 +C:C(C)C:C[CH2] multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {6,S} -3 *2 O u0 p2 c0 {1,S} {10,S} -4 O u0 p2 c0 {2,S} {11,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 *1 C u1 p0 c0 {2,S} {5,S} {9,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 *3 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *6 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *5 C u0 p0 c0 {3,D} {6,S} {11,S} +5 C u0 p0 c0 {2,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {4,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C:C([CH2])CC +C:C(C)[CH2] multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -C4H9O3-4 +C:C([CH2])C multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {7,S} {15,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} -5 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {2,S} -16 *3 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C6H13O2-6 +C:C([CH2])CCC:C multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {6,S} -2 *2 O u0 p2 c0 {1,S} {21,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 *4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} -6 *8 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -7 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} -8 *1 C u1 p0 c0 {5,S} {7,S} {20,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 *3 H u0 p0 c0 {2,S} - -CH3OS -multiplicity 2 -1 *2 S u0 p2 c0 {3,S} {6,S} -2 *1 O u1 p2 c0 {3,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {1,S} -C7H7-14 +C:C(C)C[CH]C:C multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {10,S} -3 C u0 p0 c0 {2,D} {4,S} {12,S} -4 C u0 p0 c0 {3,S} {5,D} {13,S} -5 *2 C u0 p0 c0 {4,D} {6,S} {11,S} -6 *4 C u0 p0 c0 {5,S} {7,D} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {7,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} - -C7H7-12 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,D} {6,S} -2 *1 C u1 p0 c0 {1,S} {4,S} {8,S} -3 C u0 p0 c0 {1,D} {5,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {9,S} -5 C u0 p0 c0 {3,S} {4,D} {11,S} -6 *5 C u0 p0 c0 {1,S} {7,D} {12,S} -7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C7H7-13 +C:C([CH2])CCCC:C multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,D} {11,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {6,S} {12,S} -5 *4 C u0 p0 c0 {3,D} {7,S} {13,S} -6 C u0 p0 c0 {4,S} {7,D} {14,S} -7 *1 C u1 p0 c0 {5,S} {6,D} -8 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {8,D} {15,S} +6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} 9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C7H7-10 -multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 *2 C u0 p0 c0 {1,B} {6,B} {8,S} -4 C u0 p0 c0 {2,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} -C7H7-11 +C:C(C)CC[CH]C:C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {13,S} -7 *1 C u1 p0 c0 {6,D} {14,S} -8 *3 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} -C2H5O3-4 +C:C([CH2])CCCCC:C multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {5,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {10,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 *3 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} -C6H13 +C:C(C)CCC[CH]C:C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {3,S} {18,S} {19,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *4 C u0 p0 c0 {2,S} {4,S} {8,D} +6 *2 C u1 p0 c0 {3,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 *3 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} 19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} -C6H11 +CC:C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {5,S} {14,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C3H7 +[CH2]C:CC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *2 C u1 p0 c0 {3,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C3H5 +C:CCCC:C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -C:C(C)C:C[CH2] +C:C[CH]CC:CC multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} -3 *6 C u0 p0 c0 {2,S} {4,D} {10,S} -4 *5 C u0 p0 c0 {3,D} {6,S} {11,S} -5 C u0 p0 c0 {2,D} {14,S} {15,S} -6 *2 C u1 p0 c0 {4,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 *4 C u0 p0 c0 {2,S} {3,D} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C7H13-14 +C:CCCCC:C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {5,S} {6,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {6,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 *4 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 *1 C u1 p0 c0 {6,S} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} -C7H13-15 +C:C[CH]CCC:CC multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -8 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {6,D} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {18,S} +7 C u0 p0 c0 {5,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {6,S} -19 *3 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} -C7H13-16 +C:C([CH2])CC:CC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C7H13-17 +C:C(C)CC:C[CH2] multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} +1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *3 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C:C(C)[CH2] +C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *1 C u1 p0 c0 {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -C4H7-9 +[CH2]C multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C4H7-8 +CC[CH]C multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,D} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {3,D} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} - -C4H7-7 +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +CC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} -C4H7-6 +[CH2]CC multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *1 C u1 p0 c0 {2,S} {3,D} -5 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CCCC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC[CH]CC +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {16,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} -C4H7-5 +CCC[CH2]-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,D} {9,S} -4 *2 C u0 p0 c0 {3,D} {10,S} {11,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C4H7-4 +[CH2]CCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *1 C u1 p0 c0 {3,D} {11,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {2,S} {12,S} {13,S} 5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C4H7-3 +CCCCCCC[CH2]-1 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {6,S} {24,S} {25,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +CCCC[CH]CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *1 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {25,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 *3 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} + +CCCC[CH2]-2 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -CCCCC[CH2]-2 +[CH2]CCCC multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 *2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {4,S} {18,S} {19,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} CCCCC[CH2]-1 multiplicity 2 @@ -5036,2813 +4478,2144 @@ multiplicity 2 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -C7H13-11 +C[CH]CCCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {3,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} - -C4H9O3-3 -multiplicity 2 -1 O u0 p2 c0 {4,S} {16,S} -2 *4 O u0 p2 c0 {3,S} {6,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {1,S} - -C4H9O3-2 -multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {7,S} {15,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {2,S} -16 *3 H u0 p0 c0 {3,S} -C4H9O3-5 +CCCCC[CH2]-2 multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {6,S} {16,S} -3 *1 O u1 p2 c0 {1,S} -4 *6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {2,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} -C7H13-12 +[CH2]CCCCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *1 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} - -C4H9O3-7 -multiplicity 2 -1 O u0 p2 c0 {7,S} {16,S} -2 *4 O u0 p2 c0 {3,S} {6,S} -3 *1 O u1 p2 c0 {2,S} -4 *7 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} -6 *6 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -7 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {1,S} - -C4H9O3-6 -multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {7,S} {15,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} -5 *4 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {2,S} -16 *3 H u0 p0 c0 {3,S} - -C4H9O3-8 -multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {7,S} {15,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} -6 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {2,S} -16 *3 H u0 p0 c0 {3,S} -C6H13O2-2 +CCCCCC[CH2]-1 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {21,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} +8 *3 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 *3 H u0 p0 c0 {2,S} - -C7H13-13 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} -6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} -C6H13-5 +C[CH]CCCCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 *1 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {4,S} {6,S} {22,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} - -CH3S2-2 -multiplicity 2 -1 *4 S u0 p2 c0 {2,S} {3,S} -2 *1 S u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} -C10H9-11 +CCCCCC[CH2]-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,B} {10,S} -2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {8,S} {9,D} {16,S} -8 C u0 p0 c0 {7,S} {10,D} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,S} {8,D} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +1 *8 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 *2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 *3 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} -C10H9-10 +[CH2]CCCCCC multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,B} {7,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {3,B} {10,B} {15,S} -7 C u0 p0 c0 {3,S} {8,D} {19,S} -8 *2 C u0 p0 c0 {4,S} {7,D} {14,S} -9 C u0 p0 c0 {5,B} {10,B} {17,S} -10 C u0 p0 c0 {6,B} {9,B} {18,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *8 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {5,S} {21,S} {22,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 *3 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} -C10H9-13 +CCCCCCC[CH2]-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {10,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *5 C u0 p0 c0 {8,S} {9,D} {16,S} -8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} -9 *2 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,S} {8,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *8 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {6,S} {24,S} {25,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} -C10H9-12 +C[CH]CCCCCC multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} -2 C u0 p0 c0 {1,B} {4,B} {14,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {16,S} -6 C u0 p0 c0 {4,B} {8,B} {12,S} -7 C u0 p0 c0 {5,S} {9,D} {15,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,B} {8,B} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *8 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +6 *1 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {5,S} {7,S} {25,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 *3 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} -C10H9-15 +C3H3O2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *2 C u0 p0 c0 {5,D} {7,S} {8,S} +5 *5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C10H9-14 +C3H3O2-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {17,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *5 C u0 p0 c0 {4,D} {9,S} {16,S} -9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} -17 *3 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {7,S} +3 *6 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *4 C u0 p0 c0 {3,D} {5,D} +5 *1 C u1 p0 c0 {4,D} {8,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} -C10H9-17 +C4H5 multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} -2 C u0 p0 c0 {1,B} {4,B} {13,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {11,S} -7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,B} {8,B} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,D} +4 *1 C u1 p0 c0 {3,D} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C10H9-16 +C4H5-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,D} {10,S} {17,S} -9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +1 *4 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C10H9-19 +C4H5-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,B} {7,B} -4 C u0 p0 c0 {3,B} {6,S} {8,B} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 C u0 p0 c0 {3,B} {9,B} {16,S} -8 C u0 p0 c0 {4,B} {10,B} {19,S} -9 C u0 p0 c0 {7,B} {10,B} {17,S} -10 C u0 p0 c0 {8,B} {9,B} {18,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} -C10H9-18 +C4H5-4 multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {13,S} -3 *2 C u0 p0 c0 {1,B} {7,B} {15,S} -4 *6 C u0 p0 c0 {1,S} {8,D} {14,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {11,S} -7 C u0 p0 c0 {3,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C3H7O3-4 +C4H5-5 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {6,S} {12,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -S1C4 +C4H5-6 multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 O u0 p2 c0 {6,D} -3 *5 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -4 *6 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {2,D} {4,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C3H7O3-6 +C4H5-7 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {6,S} {12,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} -C8H17O-2 +C4H5-8 multiplicity 2 -1 *2 O u0 p2 c0 {6,S} {26,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {9,S} {16,S} {17,S} -6 *5 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} -7 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} -8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} -9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C5H11O-8 +C7H7-11 multiplicity 2 -1 *5 O u0 p2 c0 {4,S} {5,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -4 *7 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C3H7O3-2 +C7H7-12 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {6,S} {12,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {3,D} {6,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C3H7O3-3 +C7H7-13 multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {5,S} {13,S} -3 *1 O u1 p2 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 *1 C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C3H7O4-3 +C7H7-14 multiplicity 2 -1 O u0 p2 c0 {3,S} {6,S} -2 *4 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {1,S} {14,S} -4 *1 O u1 p2 c0 {2,S} -5 *5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -6 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -8 H u0 p0 c0 {5,S} -9 *3 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {11,S} +6 *4 C u0 p0 c0 {5,S} {7,D} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} -C3H7O4-2 +C3H7 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {7,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 O u0 p2 c0 {2,S} {14,S} -5 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -6 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {6,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} -C3H7O4-6 +C3H7-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {7,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 O u0 p2 c0 {2,S} {14,S} -5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} -C3H7O4-5 +C4H9 multiplicity 2 -1 O u0 p2 c0 {3,S} {6,S} -2 *4 O u0 p2 c0 {4,S} {7,S} -3 O u0 p2 c0 {1,S} {14,S} -4 *1 O u1 p2 c0 {2,S} -5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 *3 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C3H7O4-4 +C4H9-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {7,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 O u0 p2 c0 {2,S} {14,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 *3 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C5H11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C4H9O4-6 +C5H11-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {8,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 O u0 p2 c0 {2,S} {17,S} -5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} -8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} -C4H9O4-7 +C6H13 multiplicity 2 -1 O u0 p2 c0 {3,S} {7,S} -2 *4 O u0 p2 c0 {4,S} {8,S} -3 O u0 p2 c0 {1,S} {17,S} -4 *1 O u1 p2 c0 {2,S} -5 *7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *2 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -8 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} -C4H9O4-4 +C6H13-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {8,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 O u0 p2 c0 {2,S} {17,S} -5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} -6 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {11,S} -7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} -C4H9O4-5 +C6H13-3 multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {7,S} -3 O u0 p2 c0 {1,S} {17,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 *6 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} -C4H9O4-2 +C3H7O multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {8,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 O u0 p2 c0 {2,S} {17,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} -8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} +1 *1 O u1 p2 c0 {3,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -C4H9O4-3 +C3H7O-2 multiplicity 2 -1 O u0 p2 c0 {3,S} {7,S} -2 *4 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {1,S} {17,S} -4 *1 O u1 p2 c0 {2,S} -5 *6 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} -C7H13-21 +C4H9O multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {7,S} {18,S} -6 *5 C u0 p0 c0 {2,S} {7,D} {19,S} -7 *4 C u0 p0 c0 {5,S} {6,D} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +1 *1 O u1 p2 c0 {4,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C5H11O-4 +C4H9O-2 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {17,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} +1 *2 O u0 p2 c0 {3,S} {14,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} + +C5H11O +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H11O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {17,S} +2 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 *3 H u0 p0 c0 {1,S} -C4H9O4-8 +C4H9O-3 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {4,S} {8,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 O u0 p2 c0 {2,S} {17,S} -5 *6 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} -6 *4 C u0 p0 c0 {5,S} {8,S} {11,S} {12,S} -7 *7 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} +1 *1 O u1 p2 c0 {4,S} +2 *5 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C7H13-20 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *5 C u0 p0 c0 {2,S} {7,D} {19,S} -6 *1 C u1 p0 c0 {4,S} {7,S} {18,S} -7 *4 C u0 p0 c0 {5,D} {6,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} - -C8H15-3 +C4H9O-4 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} -2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +1 *2 O u0 p2 c0 {4,S} {14,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} -C8H15-2 +C5H11O-3 multiplicity 2 -1 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -9 *3 H u0 p0 c0 {1,S} +1 *1 O u1 p2 c0 {6,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C8H15-5 +C5H11O-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {3,S} {8,S} {19,S} {20,S} -7 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -9 *3 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {4,S} {17,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {1,S} -C8H15-4 +C6H13O multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {5,S} {6,S} {7,S} -9 *3 H u0 p0 c0 {1,S} +1 *1 O u1 p2 c0 {7,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} - -C8H15-7 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *2 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {4,S} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {7,D} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C8H15-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} -7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -8 *1 C u1 p0 c0 {6,S} {7,S} {23,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -C6H13O-7 +C6H13O-2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {7,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} -3 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -6 *2 C u0 p0 c0 {4,S} {13,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +1 *2 O u0 p2 c0 {4,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 *3 H u0 p0 c0 {1,S} -C3H7O-11 +C5H11O-5 multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C6H13O3-2 +C5H11O-6 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {9,S} {21,S} -3 *2 O u0 p2 c0 {1,S} {22,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -5 *7 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {4,S} {9,S} {14,S} {15,S} -7 *8 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -8 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} -9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} -10 H u0 p0 c0 {4,S} +1 *2 O u0 p2 c0 {5,S} {17,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {2,S} -22 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {1,S} -C:C([CH2])C +C6H13O-3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *2 C u1 p0 c0 {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 *1 O u1 p2 c0 {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C3H3O2-2 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {7,S} -3 *6 C u0 p0 c0 {1,S} {4,D} {6,S} -4 *4 C u0 p0 c0 {3,D} {5,D} -5 *1 C u1 p0 c0 {4,D} {8,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {5,S} - -C5H11S-2 +C6H13O-4 multiplicity 2 -1 *4 S u0 p2 c0 {3,S} {6,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {5,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {1,S} -C5H11S-3 +C7H15O multiplicity 2 -1 S u0 p2 c0 {4,S} {17,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {1,S} +1 *1 O u1 p2 c0 {8,S} +2 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} -[CH2]CCC +C7H15O-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *2 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {5,S} {23,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +6 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 *3 H u0 p0 c0 {1,S} -C:C[CH]CCCCC +C6H13O-5 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *1 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} -6 *2 C u1 p0 c0 {4,S} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {7,D} {22,S} {23,S} +1 *1 O u1 p2 c0 {6,S} +2 *8 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C3H7O3-5 -multiplicity 2 -1 O u0 p2 c0 {5,S} {13,S} -2 *4 O u0 p2 c0 {3,S} {6,S} -3 *1 O u1 p2 c0 {2,S} -4 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {1,S} -C:C([CH2])CCC +C6H13O-6 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {6,D} -5 *2 C u1 p0 c0 {4,S} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {6,S} {20,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {5,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {1,S} -C9H17 +C7H15O-3 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {10,S} -2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} -5 C u0 p0 c0 {3,S} {9,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} -9 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -10 *3 H u0 p0 c0 {1,S} +1 *1 O u1 p2 c0 {8,S} +2 *8 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *4 C u0 p0 c0 {1,S} {6,S} {22,S} {23,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C9H11 +C7H15O-4 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {6,S} {23,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {5,S} {7,S} {22,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {1,S} -C6H11-3 +C8H17O multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 *1 O u1 p2 c0 {9,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *6 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +9 *4 C u0 p0 c0 {1,S} {6,S} {25,S} {26,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} -C6H11-2 +C8H17O-2 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {6,S} {26,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {9,S} {16,S} {17,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 *3 H u0 p0 c0 {1,S} -C6H11-7 +C4H9-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} -C6H11-6 +C4H9-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -7 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -C6H11-5 +C5H11-3 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -7 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {16,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C2H3O3-2 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {8,S} -3 O u0 p2 c0 {4,D} -4 *4 C u0 p0 c0 {1,S} {3,D} {5,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 *3 H u0 p0 c0 {2,S} -C6H11-9 +C5H11-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -5 *2 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 *3 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} -C6H11-8 +C3H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {5,S} {6,S} {9,S} {14,S} -5 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C7H9-14 +C3H5-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C5H7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {1,S} {4,D} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -C7H9-15 +C5H7-2 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {14,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {1,S} {6,D} {16,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C6H9-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -C7H9-16 +C6H9-8 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {15,S} -7 C u0 p0 c0 {2,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} -C7H9-17 +C4H7 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {6,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} -7 C u0 p0 c0 {4,S} {5,D} {16,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C7H9-10 +C5H9-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {3,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} -C7H9-11 +C6H11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {2,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H9-12 +C6H11-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H9-13 +C5H9-3 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -C6H11-22 +C5H9-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -C6H11-23 +C6H11-3 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {5,S} 5 C u0 p0 c0 {4,S} {6,D} {15,S} 6 C u0 p0 c0 {5,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C6H11-20 +C6H11-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {4,S} {5,S} {17,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C6H11-21 +C7H13 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C7H9-18 +C7H13-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {4,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C7H9-19 +C3H5-3 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C4H9O-9 +C3H5-4 multiplicity 2 -1 *1 O u1 p2 c0 {5,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *4 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C4H9O-8 +C4H7-2 multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {13,S} -6 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -C4H7O +C4H7-3 multiplicity 2 -1 *1 O u1 p2 c0 {5,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -C4H9O-3 +C5H9-5 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 *5 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -5 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -C4H9O-2 +C5H9-6 multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {14,S} -2 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {13,S} -6 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {14,S} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C4H9O-7 +C6H11-5 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C4H9O-6 -multiplicity 2 -1 O u0 p2 c0 {4,S} {14,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C4H9O-5 +C6H11-6 multiplicity 2 -1 O u0 p2 c0 {5,S} {14,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C4H9O-4 +C5H9-7 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {14,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} -C8H7 +C5H9-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {2,B} {5,B} {9,S} -7 *4 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *1 C u1 p0 c0 {7,D} {15,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {5,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} -C9H9-30 +C6H11-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 *2 C u0 p0 c0 {3,S} {9,D} {18,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {6,D} -10 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C9H9-31 +C6H11-8 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} 3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {3,S} {9,D} {18,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {6,D} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {9,S} {14,S} +5 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C9H9-32 +C7H13-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {8,D} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 *2 C u0 p0 c0 {3,S} {5,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {18,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -CCCC[CH2] +C7H13-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} 8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C3H7O2-9 +C6H11-9 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 H u0 p0 c0 {5,S} -C3H7O2-8 +C6H11-10 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} -5 *1 C u1 p0 c0 {3,S} {4,S} {11,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {2,S} - -C9H9-8 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} -3 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {1,B} {7,B} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} -9 *2 C u0 p0 c0 {2,D} {15,S} {18,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C9H9-9 +C7H13-5 multiplicity 2 -1 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {2,S} {8,D} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} -C9H9-4 +C7H13-6 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 *2 C u0 p0 c0 {4,D} {9,S} {10,S} -9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} -10 *3 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {6,S} {7,S} {12,S} {17,S} +6 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C9H9-5 -multiplicity 2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} -4 *2 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {3,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C9H9-6 +C8H15 multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} -4 C u0 p0 c0 {3,B} {5,B} {14,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {3,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C9H9-7 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {3,D} {18,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C3H7O2-5 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C3H7O2-4 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} -2 *2 O u0 p2 c0 {1,S} {12,S} -3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +9 *3 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 *3 H u0 p0 c0 {2,S} - -C9H9-2 -multiplicity 2 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *2 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {2,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {8,S} - -C9H9-3 -multiplicity 2 -1 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} - -C9H17-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} -4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -6 *4 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} -7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -9 *1 C u1 p0 c0 {6,S} {7,S} {8,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} 21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} - -C2H5O -multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {1,S} -C6H13O +C8H15-2 multiplicity 2 -1 *1 O u1 p2 c0 {7,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} -7 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} -C:C[CH]C +C5H11-5 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C10H9-29 -multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,S} {8,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {19,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {2,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C6H13S +C5H11-6 multiplicity 2 -1 *5 S u0 p2 c0 {3,S} {4,S} -2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {2,S} {6,S} {20,S} -8 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +C6H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {2,S} {5,S} {19,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -C5H11O3-2 +C6H13-5 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {8,S} {18,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} -5 *4 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} -6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} -C5H11O3-3 +C3H5-5 multiplicity 2 -1 O u0 p2 c0 {4,S} {19,S} -2 *4 O u0 p2 c0 {3,S} {7,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 *6 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C5H11O3-6 +C3H5-6 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {8,S} {18,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 *4 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} -7 *8 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -8 *1 C u1 p0 c0 {2,S} {6,S} {17,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H7-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *1 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} -C5H11O3-4 +C4H7-5 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {8,S} {18,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -5 *4 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} -6 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *2 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C5H11O3-5 +C5H9-9 multiplicity 2 -1 O u0 p2 c0 {8,S} {19,S} -2 *4 O u0 p2 c0 {3,S} {7,S} -3 *1 O u1 p2 c0 {2,S} -4 *8 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 *5 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} -7 *6 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -8 *2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *1 C u1 p0 c0 {4,D} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} -C2H5O3 +C5H9-10 multiplicity 2 -1 O u0 p2 c0 {4,S} {10,S} -2 *4 O u0 p2 c0 {3,S} {4,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 *2 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C2H5O2 +C4H7-6 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 *3 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} -C8H17O +C4H7-7 multiplicity 2 -1 *1 O u1 p2 c0 {9,S} -2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *6 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} -7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} -8 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} -9 *4 C u0 p0 c0 {1,S} {6,S} {25,S} {26,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -C2H5O4 -multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {1,S} {11,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -7 H u0 p0 c0 {5,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {3,S} - -C10H9-28 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,B} {6,B} -3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,B} {5,S} {7,B} -5 C u0 p0 c0 {3,D} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {17,S} -8 C u0 p0 c0 {6,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 *1 C u1 p0 c0 {3,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -S2C4b -multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {13,S} -2 O u0 p2 c0 {5,D} -3 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -5 *6 C u0 p0 c0 {2,D} {3,S} {4,S} -6 *1 C u1 p0 c0 {3,S} {11,S} {12,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} -CC[CH]CC +C5H9-11 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 *2 C u1 p0 c0 {1,S} {2,S} {16,S} -6 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -C7H13-18 +C5H9-12 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} -6 C u0 p0 c0 {3,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {12,S} +5 *4 C u0 p0 c0 {3,S} {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} -C7H13-19 +C6H11-11 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *1 C u1 p0 c0 {4,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C:C[CH]C:CC +C6H11-12 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *5 C u0 p0 c0 {2,D} {4,S} {13,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {6,D} {12,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C10H9-20 +C4H7-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {17,S} -8 C u0 p0 c0 {6,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -C10H9-21 +C4H7-9 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 C u0 p0 c0 {1,S} {9,D} {15,S} -8 *2 C u0 p0 c0 {2,S} {10,D} {16,S} -9 C u0 p0 c0 {7,D} {17,S} {18,S} -10 *1 C u1 p0 c0 {8,D} {19,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -C10H9-22 +C5H9-13 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 C u0 p0 c0 {1,S} {8,D} {15,S} -8 C u0 p0 c0 {7,D} {16,S} {17,S} -9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {2,S} {9,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C10H9-23 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,D} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {10,D} -5 C u0 p0 c0 {1,S} {3,D} {15,S} -6 C u0 p0 c0 {3,S} {9,D} {19,S} -7 C u0 p0 c0 {4,S} {8,D} {16,S} -8 C u0 p0 c0 {7,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {18,S} -10 *1 C u1 p0 c0 {2,S} {4,D} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {6,S} - -C10H9-24 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,D} {7,S} -3 C u0 p0 c0 {2,S} {6,D} {8,S} -4 C u0 p0 c0 {1,S} {2,D} {14,S} -5 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -6 *2 C u0 p0 c0 {3,D} {5,S} {15,S} -7 C u0 p0 c0 {2,S} {10,D} {19,S} -8 C u0 p0 c0 {3,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {10,S} {17,S} -10 C u0 p0 c0 {7,D} {9,S} {18,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {7,S} - -C10H9-25 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {6,D} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {7,S} -5 C u0 p0 c0 {2,S} {4,D} {19,S} -6 C u0 p0 c0 {2,S} {3,D} {14,S} -7 C u0 p0 c0 {4,S} {9,D} {15,S} -8 C u0 p0 c0 {3,S} {10,D} {18,S} -9 C u0 p0 c0 {7,D} {10,S} {16,S} -10 C u0 p0 c0 {8,D} {9,S} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} - -C10H9-26 -multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {5,D} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 C u0 p0 c0 {1,S} {3,D} {13,S} -5 C u0 p0 c0 {1,S} {2,D} {12,S} -6 C u0 p0 c0 {3,S} {8,D} {14,S} -7 C u0 p0 c0 {2,S} {9,D} {17,S} -8 C u0 p0 c0 {6,D} {9,S} {15,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C10H9-27 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u0 p0 c0 {4,B} {6,S} {8,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} -6 C u0 p0 c0 {2,D} {3,S} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {15,S} -8 C u0 p0 c0 {3,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} - -C2H3O3 -multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {5,D} -3 *1 O u1 p2 c0 {1,S} -4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 *5 C u0 p0 c0 {1,S} {2,D} {4,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} - -C6H13-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} 3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *1 C u1 p0 c0 {2,S} {5,S} {19,S} +4 C u0 p0 c0 {5,D} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {4,D} +6 H u0 p0 c0 {1,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} @@ -7851,416 +6624,350 @@ multiplicity 2 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -C6H13-3 +C5H9-14 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {19,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-13 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,D} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -C6H13-2 +C6H11-14 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H11O-6 +C5H9-15 multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {17,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 *3 H u0 p0 c0 {1,S} -C5H11O-7 +C5H9-16 multiplicity 2 -1 *4 O u0 p2 c0 {4,S} {6,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 *6 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +1 *2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -[CH2]CCCCC -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 *1 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *2 C u1 p0 c0 {4,S} {18,S} {19,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} - -C5H11O-5 -multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -C5H11O-2 +C6H11-15 multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {17,S} -2 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *1 C u1 p0 c0 {4,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 *3 H u0 p0 c0 {1,S} - -C5H11O-3 -multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C:C(C)CCC[CH]C:C +C6H11-16 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *1 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *4 C u0 p0 c0 {2,S} {4,S} {8,D} -6 *2 C u1 p0 c0 {3,S} {7,S} {19,S} -7 C u0 p0 c0 {6,S} {9,D} {20,S} -8 C u0 p0 c0 {5,D} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {23,S} {24,S} +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 *3 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C3H5-6 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C3H5-4 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C3H5-5 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -C3H5-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C3H5-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C:CCCCCC[CH2] +C7H13-7 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {8,D} {19,S} -7 *1 C u1 p0 c0 {5,S} {20,S} {21,S} -8 C u0 p0 c0 {6,D} {22,S} {23,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {4,S} {5,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -C:CCCC:C[CH2] +C7H13-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {5,D} {13,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *4 C u0 p0 c0 {3,D} {7,S} {14,S} -6 C u0 p0 c0 {4,D} {17,S} {18,S} -7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +1 *2 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {19,S} {20,S} 8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C5H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -C10H7-6 +C6H11-17 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {8,S} -3 *4 C u0 p0 c0 {1,S} {9,D} {10,S} -4 C u0 p0 c0 {1,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 C u0 p0 c0 {2,S} {10,D} {15,S} -9 *2 C u0 p0 c0 {3,D} {16,S} {17,S} -10 *1 C u1 p0 c0 {3,S} {8,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C10H7-5 +C6H11-18 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} -4 C u0 p0 c0 {1,B} {8,B} {11,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {14,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {15,S} -8 C u0 p0 c0 {4,B} {9,B} {12,S} -9 C u0 p0 c0 {5,B} {8,B} {13,S} -10 *1 C u1 p0 c0 {3,D} {17,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {10,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C10H7-4 +C7H13-9 multiplicity 2 -1 C u0 p0 c0 {3,B} {4,B} {5,S} -2 *5 C u0 p0 c0 {3,S} {6,S} {9,D} -3 *4 C u0 p0 c0 {1,B} {2,S} {10,B} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {1,S} {6,D} {12,S} -6 C u0 p0 c0 {2,S} {5,D} {13,S} -7 C u0 p0 c0 {4,B} {8,B} {11,S} -8 C u0 p0 c0 {7,B} {10,B} {15,S} -9 *2 C u0 p0 c0 {2,D} {16,S} {17,S} -10 *1 C u1 p0 c0 {3,B} {8,B} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H7-3 +C7H13-10 multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} -4 *2 C u0 p0 c0 {1,B} {8,B} {11,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {14,S} -7 C u0 p0 c0 {3,S} {6,D} {15,S} -8 C u0 p0 c0 {4,B} {9,B} {12,S} -9 C u0 p0 c0 {5,B} {8,B} {13,S} -10 *1 C u1 p0 c0 {3,D} {17,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {10,S} +1 *4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H7-2 +C5H9-18 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {2,B} {10,B} {17,S} -9 C u0 p0 c0 {5,B} {10,B} {16,S} -10 *1 C u1 p0 c0 {8,B} {9,B} -11 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {9,S} -17 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {4,S} -C6H13O-10 +C5H9-19 multiplicity 2 -1 *5 O u0 p2 c0 {5,S} {6,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 *8 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-19 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6H11-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {4,S} {5,S} {17,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} @@ -8269,1724 +6976,3273 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} + +C7H13-11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C5H11O4-8 +C7H13-12 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {8,S} -2 O u0 p2 c0 {4,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 O u0 p2 c0 {2,S} {20,S} -5 *6 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} -6 *7 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} -7 *4 C u0 p0 c0 {5,S} {9,S} {14,S} {15,S} -8 *8 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C6H11-21 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6H11-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-13 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H13-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {5,S} {6,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C8H15-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8H15-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {5,S} {6,S} {7,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C7H13-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 *3 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H13-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {3,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8H15-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *1 C u1 p0 c0 {6,S} {7,S} {23,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C9H17 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +9 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C9H17-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *1 C u1 p0 c0 {6,S} {7,S} {8,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +CH3O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {2,S} + +C2H5O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {2,S} + +C3H7O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} + +C4H9O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C3H7O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-4 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {2,S} + +C2H5O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {2,S} + +C3H7O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} + +C4H9O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C3H7O2-7 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} + +C4H9O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C4H9O2-7 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {2,S} + +C6H13O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} + +C6H13O2-2 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 *3 H u0 p0 c0 {2,S} + +C3H7O2-9 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-10 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} + +C4H9O2-9 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H9O2-10 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-7 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C4H9O2-11 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-12 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-9 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-10 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C4H9O2-13 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-14 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-11 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-12 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C5H11O2-13 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-14 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {2,S} + +C4H9O2-15 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *7 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {6,S} + +C4H9O2-16 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-15 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-16 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C6H13O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C6H13O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 *3 H u0 p0 c0 {2,S} + +C5H11O2-17 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *8 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-18 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C6H13O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +7 *6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +8 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C6H13O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +8 *1 C u1 p0 c0 {5,S} {7,S} {20,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 *3 H u0 p0 c0 {2,S} + +C7H15O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *6 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +9 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C7H15O2-2 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {24,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 *3 H u0 p0 c0 {2,S} + +CH3O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +CH3O3-2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *2 O u0 p2 c0 {1,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} + +C2H5O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {10,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +C2H5O3-2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} + +C2H5O3-3 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +C2H5O3-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} + +C3H7O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {13,S} +2 *4 O u0 p2 c0 {3,S} {5,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} + +C3H7O3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} + +C3H7O3-3 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {13,S} +3 *1 O u1 p2 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +C3H7O3-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} + +C4H9O3 +multiplicity 2 +1 O u0 p2 c0 {5,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +C4H9O3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C3H7O3-5 +multiplicity 2 +1 O u0 p2 c0 {5,S} {13,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} + +C3H7O3-6 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} + +C4H9O3-3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +C4H9O3-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C4H9O3-5 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 *1 O u1 p2 c0 {1,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +C4H9O3-6 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C5H11O3 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {19,S} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {2,S} + +C5H11O3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} 19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -C:C([CH2])CC:CC +C4H9O3-7 multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {7,D} -4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *5 C u0 p0 c0 {2,S} {4,D} {14,S} -6 *1 C u1 p0 c0 {3,S} {15,S} {16,S} -7 C u0 p0 c0 {3,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {7,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *7 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 *6 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} -C5H11O4-5 +C4H9O3-8 multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 *4 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {1,S} {20,S} -4 *1 O u1 p2 c0 {2,S} -5 *6 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} -8 *2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} -C5H11O4-4 +C5H11O3-3 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 O u0 p2 c0 {2,S} {20,S} -5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} -6 *4 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} -7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -8 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} -10 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {19,S} +2 *4 O u0 p2 c0 {3,S} {7,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {1,S} -C5H11O4-7 +C5H11O3-4 multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 *4 O u0 p2 c0 {4,S} {9,S} -3 O u0 p2 c0 {1,S} {20,S} -4 *1 O u1 p2 c0 {2,S} -5 *8 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} -6 *7 C u0 p0 c0 {5,S} {9,S} {12,S} {13,S} -7 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} -8 *2 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -9 *6 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -10 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} +6 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} +19 *3 H u0 p0 c0 {3,S} -C5H11O4-6 +C5H11O3-5 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 O u0 p2 c0 {2,S} {20,S} -5 *7 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *4 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} -8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +1 O u0 p2 c0 {8,S} {19,S} +2 *4 O u0 p2 c0 {3,S} {7,S} +3 *1 O u1 p2 c0 {2,S} +4 *8 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *5 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +8 *2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {1,S} -CH3O2 +C5H11O3-6 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *3 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +7 *8 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {17,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {2,S} +19 *3 H u0 p0 c0 {3,S} -C5H11O4-3 +C6H13O3 multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {1,S} {20,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} -7 *5 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -8 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -10 *3 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {22,S} +2 *4 O u0 p2 c0 {3,S} {8,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *8 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *6 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +9 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +10 *3 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {1,S} -C5H11O4-2 +C6H13O3-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 O u0 p2 c0 {2,S} {20,S} -5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {5,S} {18,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {9,S} {21,S} +3 *2 O u0 p2 c0 {1,S} {22,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {4,S} {9,S} {14,S} {15,S} +7 *8 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {2,S} +22 *3 H u0 p0 c0 {3,S} -C7H9-21 +C5H7-3 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {8,S} +4 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H7-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H7-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {12,S} +5 *2 C u0 p0 c0 {2,D} {9,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -C:C([CH2])C:CC +C5H7-6 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {4,S} {5,S} {6,D} -3 *5 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *6 C u0 p0 c0 {2,S} {3,D} {11,S} -5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -6 C u0 p0 c0 {2,D} {14,S} {15,S} +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *6 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *1 C u1 p0 c0 {4,D} {12,S} +6 H u0 p0 c0 {1,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C9H11-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {20,S} -9 *1 C u1 p0 c0 {4,B} {8,B} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {8,S} - -C9H11-9 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {20,S} -9 *1 C u1 p0 c0 {4,B} {8,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {8,S} - -C9H11-6 -multiplicity 2 -1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} - -C9H11-7 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 *2 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} -C9H11-4 +C5H7-7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -C9H11-5 +C5H7-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {4,D} {5,S} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,D} {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -C9H11-2 +C4H7O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *1 O u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} -C9H11-3 +C4H7O-2 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +1 *2 O u0 p2 c0 {5,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} -C4H9S-2 +C4H7O-3 multiplicity 2 -1 *1 S u1 p2 c0 {4,S} +1 *1 O u1 p2 c0 {3,S} 2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {4,D} {11,S} {12,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {5,S} - -C5H9-18 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {5,S} -C3H7O-3 +C4H7O-4 multiplicity 2 -1 *2 O u0 p2 c0 {2,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} -5 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {3,S} {11,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 *1 C u1 p0 c0 {4,D} {12,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} -C:C(C)C[CH]C:C +C2H5O4 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} -4 *2 C u1 p0 c0 {1,S} {5,S} {13,S} -5 C u0 p0 c0 {4,S} {7,D} {14,S} -6 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {11,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} -C5H11 +C2H5O4-2 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *1 C u1 p0 c0 {2,S} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C3H7O4 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} + +C3H7O4-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -C4H7O2 +C3H7O4-3 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 O u0 p2 c0 {6,D} -3 *6 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -6 *5 C u0 p0 c0 {2,D} {3,S} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} -CC[CH]C +C3H7O4-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} -C4H9O2-16 +C4H9O4 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {5,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 *7 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C4H9O4-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C3H7O4-5 +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} -C5H11O2-16 +C3H7O4-6 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {5,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} -5 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} -C4H9O2-14 +C4H9O4-3 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {7,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *6 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} -C5H11O2-14 +C4H9O4-4 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *4 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 *3 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} -C4H9O2-12 +C5H11O4 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} -C4H9O2-13 +C5H11O4-2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {5,S} {18,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} -C4H9O2-10 +C4H9O4-5 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 *4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} -C4H9O2-11 +C4H9O4-6 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} -C5H11O2-18 +C5H11O4-3 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {6,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} -6 *8 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -7 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} +7 *5 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} -C6H9 +C5H11O4-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {13,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} -C4H7O2b +C4H9O4-7 multiplicity 2 -1 *1 O u0 p2 c0 {4,S} {13,S} -2 O u0 p2 c0 {5,D} -3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -5 *5 C u0 p0 c0 {2,D} {3,S} {6,S} -6 *2 C u1 p0 c0 {5,S} {11,S} {12,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {3,S} {7,S} +2 *4 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *2 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +8 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} -C:C[CH]CCC:CC +C4H9O4-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {2,S} {6,D} {17,S} -5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {18,S} -7 C u0 p0 c0 {5,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {8,S} {11,S} {12,S} +7 *7 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} -C6H7 +C5H11O4-5 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {5,S} -4 C u0 p0 c0 {1,S} {3,D} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {3,S} {8,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *6 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} -C3H5O2-3 +C5H11O4-6 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {3,S} {5,D} {8,S} -5 C u0 p0 c0 {4,D} {9,S} {10,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *7 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} 10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} -C3H5O2-2 +C5H11O-7 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {10,S} -3 C u0 p0 c0 {4,S} {5,D} {6,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} -5 C u0 p0 c0 {3,D} {8,S} {9,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 *3 H u0 p0 c0 {2,S} +1 *4 O u0 p2 c0 {4,S} {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *6 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C3H5O2-4 +C5H11O-8 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {5,D} {8,S} {9,S} -5 *1 C u1 p0 c0 {3,S} {4,D} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *3 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {4,S} {5,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *7 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H9-2 +C6H13O-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {4,S} {13,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C5H9-15 +C6H13O-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *1 C u1 p0 c0 {3,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C4H9O3 +C5H11O4-7 multiplicity 2 -1 O u0 p2 c0 {5,S} {16,S} -2 *4 O u0 p2 c0 {3,S} {4,S} -3 *1 O u1 p2 c0 {2,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} -5 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} -6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {3,S} {8,S} +2 *4 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *8 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {5,S} {9,S} {12,S} {13,S} +7 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +8 *2 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 *6 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {1,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} -C4H9O2 +C5H11O4-8 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {9,S} {14,S} {15,S} +8 *8 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C7H9-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,D} {11,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} -5 C u0 p0 c0 {1,S} {7,D} {13,S} -6 C u0 p0 c0 {3,D} {4,S} {14,S} -7 C u0 p0 c0 {5,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} -C5H11O2-7 +C6H13O-9 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +1 *4 O u0 p2 c0 {5,S} {7,S} +2 *8 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} -12 *3 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H13O-10 +multiplicity 2 +1 *5 O u0 p2 c0 {5,S} {6,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *8 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +CH3S +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} + +CH3S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} + +C2H5S +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {1,S} + +C2H5S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} + +CH3S2 +multiplicity 2 +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {2,S} + +CH3S2-2 +multiplicity 2 +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} -C5H11O2-6 +C3H7S multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +1 *2 S u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 *3 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {1,S} -C5H11O2-5 +C3H7S-2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -8 *3 H u0 p0 c0 {3,S} +1 *1 S u1 p2 c0 {3,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {4,S} -C5H11O2-4 +C4H9S multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -7 *1 C u1 p0 c0 {3,S} {6,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *2 S u0 p2 c0 {4,S} {14,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} - -C5H11O2-3 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {1,S} -C5H11O2-2 +C4H9S-2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {7,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -7 *1 C u1 p0 c0 {1,S} {3,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *1 S u1 p2 c0 {4,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {5,S} -C5H11O2-9 +C5H11S multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -8 H u0 p0 c0 {4,S} +1 *5 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {17,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 *3 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C5H11O2-8 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 *1 C u1 p0 c0 {4,S} {16,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C3H7-2 +C5H11S-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -4 *3 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *4 S u0 p2 c0 {3,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} +7 *3 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} - -C:C[CH]CC:CC -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} -5 *4 C u0 p0 c0 {2,S} {3,D} {15,S} -6 C u0 p0 c0 {4,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C:CCCCC[CH2] +C6H13S multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {7,D} {16,S} -6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} -7 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} +1 *5 S u0 p2 c0 {3,S} {4,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {2,S} {6,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -C:CCCCC:C[CH2] +C6H13S-2 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *6 C u0 p0 c0 {3,S} {6,D} {16,S} -5 C u0 p0 c0 {2,S} {7,D} {15,S} -6 *4 C u0 p0 c0 {4,D} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {20,S} {21,S} -8 *1 C u1 p0 c0 {6,S} {18,S} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +1 *4 S u0 p2 c0 {4,S} {7,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -CCC[CH2]-2 +C5H11S-3 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 S u0 p2 c0 {4,S} {17,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C5H11S-4 +multiplicity 2 +1 S u0 p2 c0 {6,S} {17,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {16,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 *3 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} -CCC[CH2]-1 +C6H13S-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {5,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {1,S} -C5H11O3 -multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {19,S} -3 *1 O u1 p2 c0 {1,S} -4 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} -5 *6 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} -6 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {2,S} - -C5H11O4 -multiplicity 2 -1 O u0 p2 c0 {3,S} {6,S} -2 *4 O u0 p2 c0 {4,S} {7,S} -3 O u0 p2 c0 {1,S} {20,S} -4 *1 O u1 p2 c0 {2,S} -5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {3,S} - -C7H7-2 +C6H13S-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 C u0 p0 c0 {3,S} {7,D} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 C u0 p0 c0 {5,D} {6,S} {13,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {7,S} {20,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {5,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} - -C:C([CH2])CCCC:C -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {7,D} -5 C u0 p0 c0 {3,S} {8,D} {15,S} -6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} -7 C u0 p0 c0 {4,D} {18,S} {19,S} -8 C u0 p0 c0 {5,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C7H7-3 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {13,S} -7 *1 C u1 p0 c0 {6,D} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} - -CH3S2 -multiplicity 2 -1 *4 S u0 p2 c0 {2,S} {3,S} -2 *2 S u0 p2 c0 {1,S} {6,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {2,S} - -C2H5O2-3 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} - -C5H7-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {5,D} {9,S} -3 C u0 p0 c0 {4,D} {5,S} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *1 C u1 p0 c0 {2,D} {3,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {1,S} -CH3O2-2 +CH3OS multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {6,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +1 *2 S u0 p2 c0 {3,S} {6,S} +2 *1 O u1 p2 c0 {3,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} -S2C4 +C3H7O-3 multiplicity 2 -1 *1 O u1 p2 c0 {5,S} -2 O u0 p2 c0 {6,D} -3 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {2,D} {3,S} {5,S} +1 *2 O u0 p2 c0 {2,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C5H7-2 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {7,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {1,S} -C5H7-3 +C3H7O-4 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {6,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {8,S} -4 *1 C u1 p0 c0 {3,S} {9,S} {10,S} -5 C u0 p0 c0 {2,D} {11,S} {12,S} +1 *1 O u1 p2 c0 {3,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} 6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C5H7-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *6 C u0 p0 c0 {2,D} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} -5 *1 C u1 p0 c0 {4,D} {12,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -C5H7-7 +C4H7S multiplicity 2 -1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} -2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 *3 H u0 p0 c0 {1,S} +1 *2 S u0 p2 c0 {5,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} -C5H7-4 +C4H7S-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} -4 C u0 p0 c0 {5,D} {11,S} {12,S} -5 *1 C u1 p0 c0 {3,S} {4,D} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *1 S u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} -C5H7-5 +C4H9O-5 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {7,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {12,S} -5 *2 C u0 p0 c0 {2,D} {9,S} {11,S} +1 O u0 p2 c0 {5,S} {14,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {13,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} - -C10H9-5 -multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} -8 C u0 p0 c0 {9,D} {10,S} {17,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {7,D} {8,S} -11 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {1,S} -C10H9-4 +C4H9O-6 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {2,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {10,S} +1 O u0 p2 c0 {4,S} {14,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C10H9-7 +C2H5O multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {10,D} {16,S} -8 *2 C u0 p0 c0 {9,D} {10,S} {17,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {7,D} {8,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +1 *2 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {1,S} -C10H9-6 +C2H5O-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} -2 C u0 p0 c0 {1,B} {4,B} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,D} {15,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} -6 C u0 p0 c0 {4,B} {8,B} {12,S} -7 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,B} {8,B} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} -CH3O-2 +C3H7O-5 multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -C10H9-3 +C3H7O-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} +1 *2 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -C10H9-2 +C4H9O-7 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} -4 C u0 p0 c0 {3,B} {5,B} {17,S} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {18,S} -8 *1 C u1 p0 c0 {3,B} {7,B} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {10,S} +1 *1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C3H7O-8 +C4H9O-8 multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} -5 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {13,S} 6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} - -C10H9-9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {9,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 C u0 p0 c0 {4,S} {10,D} {19,S} -10 *1 C u1 p0 c0 {2,S} {9,D} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} -C10H9-8 +C4H9-5 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} -C:CCCC[CH2] +C6H11-23 multiplicity 2 1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {3,S} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {16,S} {17,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C:C([CH2])CCCC +C7H13-17 multiplicity 2 1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *7 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {7,D} -6 *2 C u1 p0 c0 {5,S} {17,S} {18,S} -7 C u0 p0 c0 {5,D} {19,S} {20,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -C5H11S-4 +C7H11 multiplicity 2 -1 S u0 p2 c0 {6,S} {17,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {1,S} {4,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 *5 C u0 p0 c0 {2,S} {3,D} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C7H13-10 +C7H13-18 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 C u0 p0 c0 {2,S} {7,D} {18,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} +6 C u0 p0 c0 {3,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} 7 C u0 p0 c0 {6,D} {19,S} {20,S} 8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {1,S} @@ -9994,397 +10250,318 @@ multiplicity 2 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -C7H15O2-2 +C8H15-7 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {6,S} -2 *2 O u0 p2 c0 {1,S} {24,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} -6 *8 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -7 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} -24 *3 H u0 p0 c0 {2,S} - -C3H7O-9 -multiplicity 2 -1 O u0 p2 c0 {3,S} {11,S} -2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} -C:C[CH]CCC +C7H13-20 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *2 C u1 p0 c0 {2,S} {5,S} {14,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {2,S} {7,D} {19,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {18,S} +7 *4 C u0 p0 c0 {5,D} {6,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -[CH2]C -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C:C([CH2])CCCCC:C -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {8,D} -6 C u0 p0 c0 {4,S} {9,D} {18,S} -7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} -8 C u0 p0 c0 {5,D} {21,S} {22,S} -9 C u0 p0 c0 {6,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 *3 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -C6H13O2-5 +C7H13-21 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {7,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *7 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -7 *6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -8 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -9 H u0 p0 c0 {6,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {18,S} +6 *5 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *4 C u0 p0 c0 {5,S} {6,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C:C[CH]CC -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} -CC:CCC[CH2] +C7H15 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {1,S} {5,D} {15,S} -5 *5 C u0 p0 c0 {3,S} {4,D} {14,S} -6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {22,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C:C(C)CC:C[CH2] -multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} -4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,D} {17,S} {18,S} -7 *2 C u1 p0 c0 {5,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} -C4H7-2 +C3H5O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} -C4H9 +C3H5O2-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {2,S} -C7H9-20 +C3H5O2-3 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {7,D} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} -C7H9-22 +C3H5O2-4 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} -C4H5 +C3H7O-7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *4 C u0 p0 c0 {2,D} {4,D} -4 *1 C u1 p0 c0 {3,D} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {3,S} {11,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C4H7 +C3H7O-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C7H9-6 +C3H7O-9 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C7H9-7 +C3H7O-10 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {4,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C7H9-4 +C3H7O-11 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {2,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C7H9-5 +C3H7O-12 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,S} {11,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C4H9O-9 +multiplicity 2 +1 *1 O u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} -C7H7-8 +C4H9O-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 C u0 p0 c0 {7,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {2,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {1,S} -C7H7-9 +CH3O multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 *1 C u1 p0 c0 {2,B} {6,B} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} + +CH3O-2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} + +C2H5O-3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H5O-4 +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} C7H11-2 multiplicity 2 @@ -10428,183 +10605,6 @@ multiplicity 2 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {7,S} -C7H7-4 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {12,S} -7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C7H7-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {13,S} -7 *1 C u1 p0 c0 {6,D} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} - -C7H7-6 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -C7H7-7 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} -7 C u0 p0 c0 {6,D} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C6H7-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {10,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C7H9-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-9 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {13,S} -6 C u0 p0 c0 {1,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C4H7S-2 -multiplicity 2 -1 *1 S u1 p2 c0 {5,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -C5H11S -multiplicity 2 -1 *5 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {17,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} - -C5H11O -multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - C6H13-6 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} @@ -10933,4 +10933,3 @@ multiplicity 2 10 *3 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} - diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index ff7187bebf..b2bad122e6 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "intra_H_migration/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ @@ -11,12 +11,7 @@ index = 0, label = "C2H3O3 <=> C2H3O3-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.3e+09, 's^-1', '*|/', 2.51189), - n = 0.75, - Ea = (23.2, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.3e+09,'s^-1','*|/',2.51189), n=0.75, Ea=(23.2,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['J. W. Allen', 'C. F. Goldsmith', 'W. H. Green'], title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', @@ -27,9 +22,9 @@ ), referenceType = "theory", rank = 10, - shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", + shortDesc = """CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = -u""" +""" Quantum chemistry calculations at the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level using Gaussian 03 and MOLPRO. High-pressure-limit rate coefficient computed using Variflex. @@ -41,12 +36,7 @@ index = 1, label = "S1C4 <=> S1C4b", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.775e+09, 's^-1', '*|/', 3), - n = 0.686, - Ea = (6.774, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.775e+09,'s^-1','*|/',3), n=0.686, Ea=(6.774,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['E. E. Dames', 'W. H. Green'], title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', @@ -57,9 +47,9 @@ ), referenceType = "theory", rank = 10, - shortDesc = u"""TST calculations at M08SO/MG3S level""", + shortDesc = """TST calculations at M08SO/MG3S level""", longDesc = -u""" +""" Quantum chemistry calculations at the M08SO/MG3S level using Qchem. High-pressure-limit rate coefficient computed using Cantherm with 1D hindered rotor treatment. @@ -71,12 +61,7 @@ index = 2, label = "S2C4 <=> S2C4b", degeneracy = 3.0, - kinetics = Arrhenius( - A = (15400, 's^-1', '*|/', 3), - n = 2.338, - Ea = (7.127, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(15400,'s^-1','*|/',3), n=2.338, Ea=(7.127,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['E. E. Dames', 'W. H. Green'], title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', @@ -87,9 +72,9 @@ ), referenceType = "theory", rank = 10, - shortDesc = u"""TST calculations at M08SO/MG3S level""", + shortDesc = """TST calculations at M08SO/MG3S level""", longDesc = -u""" +""" Quantum chemistry calculations at the M08SO/MG3S level using Qchem. High-pressure-limit rate coefficient computed using Cantherm with 1D hindered rotor treatment. @@ -101,17 +86,12 @@ index = 3, label = "C4H7O2 <=> C4H7O2b", degeneracy = 3.0, - kinetics = Arrhenius( - A = (63.58, 's^-1', '*|/', 3.66), - n = 2.81162, - Ea = (8.231, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(63.58,'s^-1','*|/',3.66), n=2.81162, Ea=(8.231,'kcal/mol','+|-',1), T0=(1,'K')), referenceType = "theory", rank = 10, - shortDesc = u"""TST calculations at M08SO/MG3S level by edames""", + shortDesc = """TST calculations at M08SO/MG3S level by edames""", longDesc = -u""" +""" Quantum chemistry calculations at the M08SO/MG3S* level using Qchem. High-pressure-limit rate coefficient computed using Cantherm with 1D hindered rotor treatment for all relevant rotors. (*A computational grid with 75 radial points and 434 angular points per radial point was used in the calculations for all species) """, ) @@ -120,11 +100,11 @@ index = 4, label = "C7H9 <=> C7H9-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.97e+06, 's^-1'), n=1.8, Ea=(37.9, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.97e+06,'s^-1'), n=1.8, Ea=(37.9,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: addA <=> addB """, ) @@ -133,11 +113,11 @@ index = 5, label = "C7H9-3 <=> C7H9-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.81e+07, 's^-1'), n=1.72, Ea=(44.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.81e+07,'s^-1'), n=1.72, Ea=(44.3,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: addC <=> addD """, ) @@ -146,11 +126,11 @@ index = 6, label = "C7H9-5 <=> C7H9-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.37e+06, 's^-1'), n=1.6, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(9.37e+06,'s^-1'), n=1.6, Ea=(25.1,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: addB <=> product7 """, ) @@ -159,11 +139,11 @@ index = 7, label = "C7H9-7 <=> C7H9-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.88e+09, 's^-1'), n=1, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.88e+09,'s^-1'), n=1, Ea=(21.3,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: addA <=> product7 """, ) @@ -172,11 +152,11 @@ index = 8, label = "C7H9-9 <=> C7H9-10", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+08, 's^-1'), n=1.39, Ea=(24.7, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.36e+08,'s^-1'), n=1.39, Ea=(24.7,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: addD <=> product10 """, ) @@ -185,11 +165,11 @@ index = 9, label = "C7H9-11 <=> C7H9-12", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.11e+09, 's^-1'), n=1.34, Ea=(47.7, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.11e+09,'s^-1'), n=1.34, Ea=(47.7,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product4 <=> product9 """, ) @@ -198,11 +178,11 @@ index = 10, label = "C7H9-13 <=> C7H9-14", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.03e+06, 's^-1'), n=1.96, Ea=(50.8, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.03e+06,'s^-1'), n=1.96, Ea=(50.8,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product2 <=> product5 """, ) @@ -211,11 +191,11 @@ index = 11, label = "C7H9-15 <=> C7H9-16", degeneracy = 1.0, - kinetics = Arrhenius(A=(367000, 's^-1'), n=2.24, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(367000,'s^-1'), n=2.24, Ea=(34.5,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product17 <=> product6 """, ) @@ -224,11 +204,11 @@ index = 12, label = "C7H9-17 <=> C7H9-18", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+10, 's^-1'), n=0.87, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.9e+10,'s^-1'), n=0.87, Ea=(34.5,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product29 <=> product23 """, ) @@ -237,11 +217,11 @@ index = 13, label = "C7H9-19 <=> C7H9-20", degeneracy = 1.0, - kinetics = Arrhenius(A=(285000, 's^-1'), n=2.15, Ea=(43.9, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(285000,'s^-1'), n=2.15, Ea=(43.9,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product31 <=> product35 """, ) @@ -250,11 +230,11 @@ index = 14, label = "C7H9-21 <=> C7H9-22", degeneracy = 1.0, - kinetics = Arrhenius(A=(671000, 's^-1'), n=2.07, Ea=(48.7, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(671000,'s^-1'), n=2.07, Ea=(48.7,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product32 <=> product38 """, ) @@ -263,11 +243,11 @@ index = 15, label = "C7H7 <=> C7H7-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.41e+08, 's^-1'), n=1.52, Ea=(38.6, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.41e+08,'s^-1'), n=1.52, Ea=(38.6,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product34 <=> product46 """, ) @@ -276,11 +256,11 @@ index = 16, label = "C7H7-3 <=> C7H7-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(25.2,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product44 <=> vinylCPDyl """, ) @@ -289,11 +269,11 @@ index = 17, label = "C7H7-5 <=> C7H7-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(25.2,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: product44 <=> product41 """, ) @@ -302,11 +282,11 @@ index = 18, label = "C7H7-7 <=> C7H7-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(25.2,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + shortDesc = """Training reaction from kinetics library: vinylCPD_H""", longDesc = -u""" +""" Taken from entry: vinylCPDyl <=> product41 """, ) @@ -315,11 +295,11 @@ index = 19, label = "C5H5 <=> C5H5-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+10, 's^-1'), n=0.98, Ea=(26.9, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.15e+10,'s^-1'), n=0.98, Ea=(26.9,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C3""", + shortDesc = """Training reaction from kinetics library: C3""", longDesc = -u""" +""" Taken from entry: prod_24 <=> CPDyl """, ) @@ -328,11 +308,11 @@ index = 20, label = "C6H7 <=> C6H7-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.71e+10, 's^-1'), n=1.01, Ea=(27.8, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.71e+10,'s^-1'), n=1.01, Ea=(27.8,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C3""", + shortDesc = """Training reaction from kinetics library: C3""", longDesc = -u""" +""" Taken from entry: prod_26 <=> meCPDyl """, ) @@ -341,11 +321,11 @@ index = 21, label = "C6H7-3 <=> C6H7-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=1.01, Ea=(28.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.8e+10,'s^-1'), n=1.01, Ea=(28.2,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C3""", + shortDesc = """Training reaction from kinetics library: C3""", longDesc = -u""" +""" Taken from entry: prod_28 <=> meCPDyl """, ) @@ -354,11 +334,11 @@ index = 22, label = "C6H7-5 <=> C6H7-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.24e+09, 's^-1'), n=1.12, Ea=(39.4, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.24e+09,'s^-1'), n=1.12, Ea=(39.4,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C3""", + shortDesc = """Training reaction from kinetics library: C3""", longDesc = -u""" +""" Taken from entry: prod_30 <=> prod_33 """, ) @@ -367,11 +347,11 @@ index = 23, label = "C10H11 <=> C10H11-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.107, 's^-1'), n=3.67, Ea=(29.6, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(0.107,'s^-1'), n=3.67, Ea=(29.6,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt14 <=> pdt20 """, ) @@ -380,11 +360,11 @@ index = 24, label = "C10H11-3 <=> C10H11-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(250000, 's^-1'), n=1.95, Ea=(24, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(250000,'s^-1'), n=1.95, Ea=(24,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt18 <=> pdt25 """, ) @@ -393,11 +373,11 @@ index = 25, label = "C10H11-5 <=> C10H11-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.59e+08, 's^-1'), n=1.01, Ea=(26.4, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.59e+08,'s^-1'), n=1.01, Ea=(26.4,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt16 <=> pdt20 """, ) @@ -406,11 +386,11 @@ index = 26, label = "C10H11-7 <=> C10H11-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.67e+09, 's^-1'), n=1.14, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.67e+09,'s^-1'), n=1.14, Ea=(22.4,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt28 <=> pdt29 """, ) @@ -419,11 +399,11 @@ index = 27, label = "C10H11-9 <=> C10H11-10", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+07, 's^-1'), n=1.66, Ea=(31.6, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.46e+07,'s^-1'), n=1.66, Ea=(31.6,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt28 <=> pdt23 """, ) @@ -432,11 +412,11 @@ index = 28, label = "C10H11-11 <=> C10H11-12", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.83e+08, 's^-1'), n=1.45, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.83e+08,'s^-1'), n=1.45, Ea=(31.9,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt10bis <=> pdt37 """, ) @@ -445,11 +425,11 @@ index = 29, label = "C10H11-13 <=> C10H11-14", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.36e+06, 's^-1'), n=1.7, Ea=(31.7, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(6.36e+06,'s^-1'), n=1.7, Ea=(31.7,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: adductd <=> pdt55 """, ) @@ -458,11 +438,11 @@ index = 30, label = "C10H11-15 <=> C10H11-16", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+06, 's^-1'), n=1.75, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.78e+06,'s^-1'), n=1.75, Ea=(25.3,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt15 <=> pdt55 """, ) @@ -471,11 +451,11 @@ index = 31, label = "C10H11-17 <=> C10H11-18", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.04e+07, 's^-1'), n=1.61, Ea=(27.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.04e+07,'s^-1'), n=1.61, Ea=(27.1,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt58 <=> pdt20 """, ) @@ -484,7 +464,7 @@ index = 32, label = "C6H7-8 <=> C6H7-7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.107e+09, 's^-1'), n=0.879, Ea=(22.386, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.107e+09,'s^-1'), n=0.879, Ea=(22.386,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', @@ -496,7 +476,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -505,11 +485,11 @@ index = 33, label = "C9H11 <=> C9H11-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.68e-11,'s^-1'), n=6.833, Ea=(28.023,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = -u""" +""" Taken from entry: i1 <=> i4 """, ) @@ -518,11 +498,11 @@ index = 34, label = "C9H11-3 <=> C9H11-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.842e-10,'s^-1'), n=6.38, Ea=(25.872,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = -u""" +""" Taken from entry: i1 <=> i7 """, ) @@ -531,11 +511,11 @@ index = 35, label = "C9H11-5 <=> C9H11-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(6.414e-06,'s^-1'), n=5.188, Ea=(22.253,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = -u""" +""" Taken from entry: i2 <=> i9 """, ) @@ -544,11 +524,11 @@ index = 36, label = "C9H11-7 <=> C9H11-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.478,'s^-1'), n=3.436, Ea=(23.671,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = -u""" +""" Taken from entry: i1 <=> inew """, ) @@ -557,11 +537,11 @@ index = 37, label = "C9H11-9 <=> C9H11-10", degeneracy = 1.0, - kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(721.5,'s^-1'), n=2.46, Ea=(3.681,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = -u""" +""" Taken from entry: inew <=> i4 """, ) @@ -570,11 +550,11 @@ index = 38, label = "C6H9 <=> C6H9-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.265e-07, 's^-1'), n=5.639, Ea=(24.541, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(24.541,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = -u""" +""" Taken from entry: c5-C6H9 <=> c5-C6H9-3 """, ) @@ -583,11 +563,11 @@ index = 39, label = "C6H9-3 <=> C6H9-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.537e-16, 's^-1'), n=8.138, Ea=(14.583, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.537e-16,'s^-1'), n=8.138, Ea=(14.583,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = -u""" +""" Taken from entry: c5-C6H9 <=> c5-C6H9-2 """, ) @@ -596,11 +576,11 @@ index = 40, label = "C6H9-5 <=> C6H9-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.239e-08, 's^-1'), n=6.224, Ea=(24.481, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.239e-08,'s^-1'), n=6.224, Ea=(24.481,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = -u""" +""" Taken from entry: c5-C6H9-3 <=> c5-C6H9-2 """, ) @@ -609,11 +589,11 @@ index = 41, label = "C10H9 <=> C10H9-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(264300, 's^-1'), n=1.839, Ea=(33.509, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(264300,'s^-1'), n=1.839, Ea=(33.509,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W1 <=> W4 """, ) @@ -622,11 +602,11 @@ index = 42, label = "C10H9-3 <=> C10H9-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(120000, 's^-1'), n=2.099, Ea=(35.296, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(120000,'s^-1'), n=2.099, Ea=(35.296,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W1 <=> W16 """, ) @@ -635,11 +615,11 @@ index = 43, label = "C10H9-5 <=> C10H9-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+09, 's^-1'), n=1.05, Ea=(31.179, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.62e+09,'s^-1'), n=1.05, Ea=(31.179,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W3 <=> W7 """, ) @@ -648,11 +628,11 @@ index = 44, label = "C10H9-7 <=> C10H9-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.806e+09, 's^-1'), n=1.172, Ea=(51.258, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.806e+09,'s^-1'), n=1.172, Ea=(51.258,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W3 <=> W20 """, ) @@ -661,11 +641,11 @@ index = 45, label = "C10H9-9 <=> C10H9-10", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.346e+08, 's^-1'), n=1.296, Ea=(39.967, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(9.346e+08,'s^-1'), n=1.296, Ea=(39.967,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W5 <=> W6 """, ) @@ -674,11 +654,11 @@ index = 46, label = "C10H9-11 <=> C10H9-12", degeneracy = 1.0, - kinetics = Arrhenius(A=(65110, 's^-1'), n=2.209, Ea=(29.053, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(65110,'s^-1'), n=2.209, Ea=(29.053,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W9 <=> W7 """, ) @@ -687,11 +667,11 @@ index = 47, label = "C10H9-13 <=> C10H9-14", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.048e+09, 's^-1'), n=0.924, Ea=(30.972, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.048e+09,'s^-1'), n=0.924, Ea=(30.972,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W9 <=> W10 """, ) @@ -700,11 +680,11 @@ index = 48, label = "C10H9-15 <=> C10H9-16", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.56e+08, 's^-1'), n=1.408, Ea=(41.295, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(7.56e+08,'s^-1'), n=1.408, Ea=(41.295,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W10 <=> W20 """, ) @@ -713,11 +693,11 @@ index = 49, label = "C10H9-17 <=> C10H9-18", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.658e+09, 's^-1'), n=0.699, Ea=(7.063, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.658e+09,'s^-1'), n=0.699, Ea=(7.063,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = -u""" +""" Taken from entry: W7 <=> W20 """, ) @@ -726,7 +706,7 @@ index = 50, label = "C6H7-9 <=> C6H7-10", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.169e+11, 's^-1'), n=0.707, Ea=(27.741, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.169e+11,'s^-1'), n=0.707, Ea=(27.741,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', @@ -738,7 +718,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -747,11 +727,11 @@ index = 51, label = "C10H11-19 <=> C10H11-20", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.07e+06, 's^-1'), n=2, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(6.07e+06,'s^-1'), n=2, Ea=(26.1,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt21 <=> pdt27 """, ) @@ -760,11 +740,11 @@ index = 52, label = "C10H11-21 <=> C10H11-22", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.18e+07, 's^-1'), n=1.8, Ea=(15.8, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.18e+07,'s^-1'), n=1.8, Ea=(15.8,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt16 <=> pdt33 """, ) @@ -773,11 +753,11 @@ index = 53, label = "C10H11-23 <=> C10H11-24", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.27e+06, 's^-1'), n=1.5, Ea=(33.7, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.27e+06,'s^-1'), n=1.5, Ea=(33.7,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: C10H11""", + shortDesc = """Training reaction from kinetics library: C10H11""", longDesc = -u""" +""" Taken from entry: pdt33 <=> pdt20 """, ) @@ -786,11 +766,11 @@ index = 54, label = "C9H9 <=> C9H9-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.75e+11,'s^-1'), n=0.633, Ea=(46.955,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W1_2 <=> W5 """, ) @@ -799,11 +779,11 @@ index = 55, label = "C9H9-3 <=> C9H9-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(401300,'s^-1'), n=2.064, Ea=(37.093,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W1_2 <=> W8_9 """, ) @@ -812,11 +792,11 @@ index = 56, label = "C9H9-5 <=> C9H9-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.915e+06,'s^-1'), n=1.697, Ea=(19.915,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W3_4 <=> W13 """, ) @@ -825,11 +805,11 @@ index = 57, label = "C9H9-7 <=> C9H9-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(240,'s^-1'), n=2.932, Ea=(30.907,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W3_4 <=> W6 """, ) @@ -838,11 +818,11 @@ index = 58, label = "C9H9-9 <=> C9H9-10", degeneracy = 1.0, - kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(53440,'s^-1'), n=2.305, Ea=(38.286,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W5 <=> W8_9 """, ) @@ -851,11 +831,11 @@ index = 59, label = "C9H9-11 <=> C9H9-12", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.166e+07,'s^-1'), n=1.625, Ea=(37.367,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W6 <=> W13 """, ) @@ -864,11 +844,11 @@ index = 60, label = "C9H9-13 <=> C9H9-14", degeneracy = 1.0, - kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(420000,'s^-1'), n=2.094, Ea=(61.014,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W8_9 <=> W20 """, ) @@ -877,11 +857,11 @@ index = 61, label = "C9H9-15 <=> C9H9-16", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(7.5e+08,'s^-1'), n=0.835, Ea=(58.13,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W8_9 <=> W11 """, ) @@ -890,11 +870,11 @@ index = 62, label = "C9H9-17 <=> C9H9-18", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.45e+06,'s^-1'), n=1.572, Ea=(60.563,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W8_9 <=> W21 """, ) @@ -903,11 +883,11 @@ index = 63, label = "C9H9-19 <=> C9H9-20", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(24.182,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W11 <=> W21 """, ) @@ -916,11 +896,11 @@ index = 64, label = "C9H9-21 <=> C9H9-22", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.37e+08,'s^-1'), n=1.713, Ea=(43.474,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W11 <=> W20 """, ) @@ -929,11 +909,11 @@ index = 65, label = "C9H9-23 <=> C9H9-24", degeneracy = 1.0, - kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(59980,'s^-1'), n=1.941, Ea=(8.652,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = -u""" +""" Taken from entry: W21 <=> W20 """, ) @@ -942,11 +922,11 @@ index = 66, label = "C10H9-19 <=> C10H9-20", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.964e+07, 's^-1'), n=1.633, Ea=(47.984, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8.964e+07,'s^-1'), n=1.633, Ea=(47.984,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W101 <=> W8 """, ) @@ -955,11 +935,11 @@ index = 67, label = "C10H9-21 <=> C10H9-22", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.193e+07, 's^-1'), n=1.425, Ea=(7.283, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.193e+07,'s^-1'), n=1.425, Ea=(7.283,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W5 <=> W103 """, ) @@ -968,11 +948,11 @@ index = 68, label = "C10H9-23 <=> C10H9-24", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.09e+11, 's^-1'), n=0.703, Ea=(23.53, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.09e+11,'s^-1'), n=0.703, Ea=(23.53,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W104 <=> W6 """, ) @@ -981,11 +961,11 @@ index = 69, label = "C10H9-25 <=> C10H9-26", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.423e+08, 's^-1'), n=1.522, Ea=(63.602, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(7.423e+08,'s^-1'), n=1.522, Ea=(63.602,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W106 <=> W107 """, ) @@ -994,11 +974,11 @@ index = 70, label = "C10H9-27 <=> C10H9-28", degeneracy = 1.0, - kinetics = Arrhenius(A=(68.8, 's^-1'), n=3.351, Ea=(60.931, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(68.8,'s^-1'), n=3.351, Ea=(60.931,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W106 <=> W108 """, ) @@ -1007,11 +987,11 @@ index = 71, label = "C10H9-9 <=> C10H9-10", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.753e+08, 's^-1'), n=1.291, Ea=(40.177, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(9.753e+08,'s^-1'), n=1.291, Ea=(40.177,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W112 <=> W118 """, ) @@ -1020,11 +1000,11 @@ index = 72, label = "C10H9-29 <=> C10H9-30", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.93e+07, 's^-1'), n=1.684, Ea=(33.806, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.93e+07,'s^-1'), n=1.684, Ea=(33.806,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W6 <=> W118 """, ) @@ -1033,11 +1013,11 @@ index = 73, label = "C10H9-31 <=> C10H9-32", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.401e+08, 's^-1'), n=1.453, Ea=(42.614, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.401e+08,'s^-1'), n=1.453, Ea=(42.614,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W115 <=> W117 """, ) @@ -1046,11 +1026,11 @@ index = 74, label = "C10H9-33 <=> C10H9-34", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.181e+10, 's^-1'), n=0.964, Ea=(32.063, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.181e+10,'s^-1'), n=0.964, Ea=(32.063,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = -u""" +""" Taken from entry: W102 <=> W119 """, ) @@ -1059,11 +1039,11 @@ index = 75, label = "C10H7 <=> C10H7-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.843e+08,'s^-1'), n=1.605, Ea=(56.952,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = -u""" +""" Taken from entry: W2 <=> W4 """, ) @@ -1072,11 +1052,11 @@ index = 76, label = "C10H7-3 <=> C10H7-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(24735,'s^-1'), n=2.344, Ea=(38.798,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = -u""" +""" Taken from entry: W3_6 <=> W5 """, ) @@ -1085,11 +1065,11 @@ index = 77, label = "C10H7-5 <=> C10H7-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(191.5,'s^-1'), n=3.05, Ea=(53.137,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = -u""" +""" Taken from entry: W3_6 <=> W7 """, ) @@ -1098,11 +1078,11 @@ index = 78, label = "C8H7 <=> C8H7-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.445e+06,'s^-1'), n=1.735, Ea=(23.162,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", longDesc = -u""" +""" Taken from entry: W1 <=> W3 """, ) @@ -1111,11 +1091,11 @@ index = 79, label = "C7H7-9 <=> C7H7-10", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.712e+10, 's^-1'), n=0.722, Ea=(41.878, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(4.712e+10,'s^-1'), n=0.722, Ea=(41.878,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + shortDesc = """Training reaction from kinetics library: kislovB""", longDesc = -u""" +""" Taken from entry: C7H7_11 <=> C7H7_10 """, ) @@ -1124,11 +1104,11 @@ index = 80, label = "C9H9-25 <=> C9H9-26", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.527e+10, 's^-1'), n=0.853, Ea=(47.848, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(9.527e+10,'s^-1'), n=0.853, Ea=(47.848,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + shortDesc = """Training reaction from kinetics library: kislovB""", longDesc = -u""" +""" Taken from entry: C9H9_3 <=> C9H9_24 """, ) @@ -1137,11 +1117,11 @@ index = 81, label = "C9H9-27 <=> C9H9-28", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.438e+10, 's^-1'), n=0.625, Ea=(38.324, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(4.438e+10,'s^-1'), n=0.625, Ea=(38.324,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + shortDesc = """Training reaction from kinetics library: kislovB""", longDesc = -u""" +""" Taken from entry: C9H9_24 <=> C9H9_14 """, ) @@ -1150,11 +1130,11 @@ index = 82, label = "C9H9-29 <=> C9H9-30", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.231e+11, 's^-1'), n=0.765, Ea=(55.941, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(55.941,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + shortDesc = """Training reaction from kinetics library: kislovB""", longDesc = -u""" +""" Taken from entry: C9H9_3 <=> C9H9_4 """, ) @@ -1163,11 +1143,11 @@ index = 83, label = "C9H9-31 <=> C9H9-32", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.677e+10, 's^-1'), n=0.839, Ea=(43.638, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.677e+10,'s^-1'), n=0.839, Ea=(43.638,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + shortDesc = """Training reaction from kinetics library: kislovB""", longDesc = -u""" +""" Taken from entry: C9H9_4 <=> C9H9_5 """, ) @@ -1176,7 +1156,7 @@ index = 84, label = "C:CC[CH2] <=> C:C[CH]C", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.72e+06, 's^-1'), n=1.99, Ea=(27.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.99, Ea=(27.2,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1187,9 +1167,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 1.1 - 1,2 H-shift @@ -1201,7 +1181,7 @@ index = 85, label = "C:CCC[CH2] <=> C:C[CH]CC", degeneracy = 2.0, - kinetics = Arrhenius(A=(25000, 's^-1'), n=2.28, Ea=(28.5, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(25000,'s^-1'), n=2.28, Ea=(28.5,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1212,9 +1192,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 1.2 - 1,3 H-shift @@ -1226,7 +1206,7 @@ index = 86, label = "C:CCCC[CH2] <=> C:C[CH]CCC", degeneracy = 2.0, - kinetics = Arrhenius(A=(42200, 's^-1'), n=1.93, Ea=(13.5, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(42200,'s^-1'), n=1.93, Ea=(13.5,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1237,9 +1217,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 1.3 - 1,4 H-shift @@ -1251,7 +1231,7 @@ index = 87, label = "C:CCCCC[CH2] <=> C:C[CH]CCCC", degeneracy = 2.0, - kinetics = Arrhenius(A=(15400, 's^-1'), n=1.87, Ea=(7.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(15400,'s^-1'), n=1.87, Ea=(7.3,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1262,9 +1242,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 1.4 - 1,5 H-shift @@ -1276,7 +1256,7 @@ index = 88, label = "C:CCCCCC[CH2] <=> C:C[CH]CCCCC", degeneracy = 2.0, - kinetics = Arrhenius(A=(1160, 's^-1'), n=1.94, Ea=(6.6, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1160,'s^-1'), n=1.94, Ea=(6.6,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1287,9 +1267,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 1.5 - 1,6 H-shift @@ -1301,7 +1281,7 @@ index = 89, label = "C:C(C)C[CH2] <=> C:C([CH2])CC", degeneracy = 3.0, - kinetics = Arrhenius(A=(32400, 's^-1'), n=2.04, Ea=(19.7, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(32400,'s^-1'), n=2.04, Ea=(19.7,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1312,9 +1292,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 2.1 - 1,4 H-shift @@ -1326,7 +1306,7 @@ index = 90, label = "C:C(C)CC[CH2] <=> C:C([CH2])CCC", degeneracy = 3.0, - kinetics = Arrhenius(A=(6900, 's^-1'), n=1.98, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(6900,'s^-1'), n=1.98, Ea=(10.2,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1337,9 +1317,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 2.2 - 1,5 H-shift @@ -1351,7 +1331,7 @@ index = 91, label = "C:C(C)CCC[CH2] <=> C:C([CH2])CCCC", degeneracy = 3.0, - kinetics = Arrhenius(A=(312, 's^-1'), n=2.1, Ea=(10.7, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(312,'s^-1'), n=2.1, Ea=(10.7,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1362,9 +1342,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 2.3 - 1,6 H-shift @@ -1376,7 +1356,7 @@ index = 92, label = "CC:CC[CH2] <=> [CH2]C:CCC", degeneracy = 3.0, - kinetics = Arrhenius(A=(121000, 's^-1'), n=1.9, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(121000,'s^-1'), n=1.9, Ea=(13.3,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1387,9 +1367,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 3.1 - 1,5 H-shift @@ -1402,7 +1382,7 @@ index = 93, label = "CC:CCC[CH2] <=> [CH2]C:CCCC", degeneracy = 3.0, - kinetics = Arrhenius(A=(8010, 's^-1'), n=1.94, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8010,'s^-1'), n=1.94, Ea=(13.3,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1413,9 +1393,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 3.2 - 1,6 H-shift @@ -1428,7 +1408,7 @@ index = 94, label = "C:C([CH2])CC:C <=> C:C(C)[CH]C:C", degeneracy = 4.0, - kinetics = Arrhenius(A=(20800, 's^-1'), n=2.49, Ea=(43.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(20800,'s^-1'), n=2.49, Ea=(43.1,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1439,9 +1419,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 7.1 - 1,3 H-shift @@ -1453,7 +1433,7 @@ index = 95, label = "C:CCC:C[CH2] <=> C:C[CH]C:CC", degeneracy = 2.0, - kinetics = Arrhenius(A=(256000, 's^-1'), n=2, Ea=(28.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(256000,'s^-1'), n=2, Ea=(28.1,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1464,9 +1444,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 8.1 - 1,4 H-shift @@ -1478,7 +1458,7 @@ index = 96, label = "C:C([CH2])C:CC <=> C:C(C)C:C[CH2]", degeneracy = 4.0, - kinetics = Arrhenius(A=(4.44e+06, 's^-1'), n=1.64, Ea=(24, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(4.44e+06,'s^-1'), n=1.64, Ea=(24,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1489,9 +1469,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 9.1 - 1,5 H-shift @@ -1503,7 +1483,7 @@ index = 97, label = "C:C(C)[CH2] <=> C:C([CH2])C", degeneracy = 3.0, - kinetics = Arrhenius(A=(235500, 's^-1'), n=2.44, Ea=(51.6, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(235500,'s^-1'), n=2.44, Ea=(51.6,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1514,9 +1494,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 4.1 - 1,3 H-shift @@ -1528,7 +1508,7 @@ index = 98, label = "C:C([CH2])CCC:C <=> C:C(C)C[CH]C:C", degeneracy = 4.0, - kinetics = Arrhenius(A=(103200, 's^-1'), n=2.04, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(103200,'s^-1'), n=2.04, Ea=(25.3,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1539,9 +1519,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 4.2 - 1,4 H-shift @@ -1553,7 +1533,7 @@ index = 99, label = "C:C([CH2])CCCC:C <=> C:C(C)CC[CH]C:C", degeneracy = 4.0, - kinetics = Arrhenius(A=(18840, 's^-1'), n=1.93, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(18840,'s^-1'), n=1.93, Ea=(16.2,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1564,9 +1544,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 4.3 - 1,5 H-shift @@ -1578,7 +1558,7 @@ index = 100, label = "C:C([CH2])CCCCC:C <=> C:C(C)CCC[CH]C:C", degeneracy = 4.0, - kinetics = Arrhenius(A=(113.6, 's^-1'), n=2.07, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(113.6,'s^-1'), n=2.07, Ea=(15.1,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1589,9 +1569,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 4.4 - 1,6 H-shift @@ -1603,7 +1583,7 @@ index = 101, label = "CC:C[CH2] <=> [CH2]C:CC", degeneracy = 3.0, - kinetics = Arrhenius(A=(800000, 's^-1'), n=1.81, Ea=(35.8, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(800000,'s^-1'), n=1.81, Ea=(35.8,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1614,9 +1594,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 5.1 - 1,4 H-shift @@ -1628,7 +1608,7 @@ index = 102, label = "C:CCCC:C[CH2] <=> C:C[CH]CC:CC", degeneracy = 2.0, - kinetics = Arrhenius(A=(252000, 's^-1'), n=1.85, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(252000,'s^-1'), n=1.85, Ea=(21.1,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1639,9 +1619,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 5.2 - 1,5 H-shift @@ -1653,7 +1633,7 @@ index = 103, label = "C:CCCCC:C[CH2] <=> C:C[CH]CCC:CC", degeneracy = 2.0, - kinetics = Arrhenius(A=(10940, 's^-1'), n=1.94, Ea=(20.9, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(10940,'s^-1'), n=1.94, Ea=(20.9,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1664,9 +1644,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 5.3 - 1,6 H-shift @@ -1678,7 +1658,7 @@ index = 104, label = "C:C([CH2])CC:CC <=> C:C(C)CC:C[CH2]", degeneracy = 3.0, - kinetics = Arrhenius(A=(63300, 's^-1'), n=1.92, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(63300,'s^-1'), n=1.92, Ea=(21.3,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1689,9 +1669,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. Reaction 6.1 - 1,6 H-shift @@ -1703,7 +1683,7 @@ index = 105, label = "C[CH2] <=> [CH2]C", degeneracy = 3.0, - kinetics = Arrhenius(A=(7.05e+06, 's^-1'), n=1.81, Ea=(37.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(7.05e+06,'s^-1'), n=1.81, Ea=(37.1,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1714,9 +1694,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,2 H-Shift Primary-Primary @@ -1728,7 +1708,7 @@ index = 106, label = "CCC[CH2]-1 <=> CC[CH]C", degeneracy = 2.0, - kinetics = Arrhenius(A=(6.48e+07, 's^-1'), n=1.57, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(6.48e+07,'s^-1'), n=1.57, Ea=(35.3,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1739,9 +1719,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,2 H-Shift Primary-Secondary @@ -1753,7 +1733,7 @@ index = 107, label = "CC[CH2] <=> [CH2]CC", degeneracy = 3.0, - kinetics = Arrhenius(A=(88500, 's^-1'), n=2.17, Ea=(35.4, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(88500,'s^-1'), n=2.17, Ea=(35.4,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1764,9 +1744,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,3 H-Shift Primary-Primary @@ -1778,7 +1758,7 @@ index = 108, label = "CCCC[CH2] <=> CC[CH]CC", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.064e+06, 's^-1'), n=1.93, Ea=(33.8, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.064e+06,'s^-1'), n=1.93, Ea=(33.8,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1789,9 +1769,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,3 H-Shift Primary-Secondary @@ -1803,7 +1783,7 @@ index = 109, label = "CCC[CH2]-2 <=> [CH2]CCC", degeneracy = 3.0, - kinetics = Arrhenius(A=(114000, 's^-1'), n=1.74, Ea=(19.8, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(114000,'s^-1'), n=1.74, Ea=(19.8,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1814,9 +1794,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,4 H-Shift Primary-Primary @@ -1828,7 +1808,7 @@ index = 110, label = "CCCCCCC[CH2]-1 <=> CCCC[CH]CCC", degeneracy = 2.0, - kinetics = Arrhenius(A=(754000, 's^-1'), n=1.63, Ea=(17.9, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(754000,'s^-1'), n=1.63, Ea=(17.9,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1839,9 +1819,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,4 H-Shift Primary-Secondary @@ -1853,7 +1833,7 @@ index = 111, label = "CCCC[CH2]-2 <=> [CH2]CCCC", degeneracy = 3.0, - kinetics = Arrhenius(A=(68850, 's^-1'), n=1.68, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(68850,'s^-1'), n=1.68, Ea=(12.6,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1864,9 +1844,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,5 H-Shift Primary-Primary @@ -1878,7 +1858,7 @@ index = 112, label = "CCCCC[CH2]-1 <=> C[CH]CCCC", degeneracy = 2.0, - kinetics = Arrhenius(A=(262000, 's^-1'), n=1.62, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(11.1,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1889,9 +1869,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,5 H-Shift Primary-Secondary @@ -1903,7 +1883,7 @@ index = 113, label = "CCCCC[CH2]-2 <=> [CH2]CCCCC", degeneracy = 3.0, - kinetics = Arrhenius(A=(3690, 's^-1'), n=1.79, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3690,'s^-1'), n=1.79, Ea=(11.9,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1914,9 +1894,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,6 H-Shift Primary-Primary @@ -1928,7 +1908,7 @@ index = 114, label = "CCCCCC[CH2]-1 <=> C[CH]CCCCC", degeneracy = 2.0, - kinetics = Arrhenius(A=(25800, 's^-1'), n=1.67, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(10.2,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1939,9 +1919,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,6 H-Shift Primary-Secondary @@ -1953,7 +1933,7 @@ index = 115, label = "CCCCCC[CH2]-2 <=> [CH2]CCCCCC", degeneracy = 3.0, - kinetics = Arrhenius(A=(64.2, 's^-1'), n=2.1, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(64.2,'s^-1'), n=2.1, Ea=(15.1,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1964,9 +1944,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,7 H-Shift Primary-Primary @@ -1978,7 +1958,7 @@ index = 116, label = "CCCCCCC[CH2]-2 <=> C[CH]CCCCCC", degeneracy = 2.0, - kinetics = Arrhenius(A=(1062, 's^-1'), n=1.81, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1062,'s^-1'), n=1.81, Ea=(13.2,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Kun Wang', 'Stephanie M. Villano', 'Anthony M. Dean'], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', @@ -1989,9 +1969,9 @@ ), referenceType = "theory", rank = 5, - shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + shortDesc = """TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level using Gaussian 03 and Gaussian 09. 1,7 H-Shift Primary-Secondary @@ -2003,10 +1983,10 @@ index = 117, label = "C3H3O2 <=> C3H3O2-2", degeneracy = 2.0, - kinetics = Arrhenius(A=(3.427, 's^-1'), n=3.311, Ea=(30.765, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.427,'s^-1'), n=3.311, Ea=(30.765,'kcal/mol'), T0=(1,'K')), rank = 5, longDesc = -u""" +""" Quantum chemistry calculations at the CBS-QB3 level with 1D rotor consideration Jim Chu's calculation """, @@ -2016,7 +1996,7 @@ index = 118, label = "C4H5 <=> C4H5-2", degeneracy = 3.0, - kinetics = Arrhenius(A=(3.992e-05, 's^-1'), n=4.805, Ea=(56.041, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.992e-05,'s^-1'), n=4.805, Ea=(56.041,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', @@ -2028,7 +2008,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) @@ -2037,7 +2017,7 @@ index = 119, label = "C4H5-3 <=> C4H5-4", degeneracy = 3.0, - kinetics = Arrhenius(A=(606700, 's^-1'), n=2.347, Ea=(51.259, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(606700,'s^-1'), n=2.347, Ea=(51.259,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', @@ -2049,7 +2029,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) @@ -2058,7 +2038,7 @@ index = 120, label = "C4H5-5 <=> C4H5-6", degeneracy = 2.0, - kinetics = Arrhenius(A=(5.471e+06, 's^-1'), n=1.841, Ea=(29.797, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.471e+06,'s^-1'), n=1.841, Ea=(29.797,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', @@ -2070,7 +2050,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) @@ -2079,7 +2059,7 @@ index = 121, label = "C4H5-7 <=> C4H5-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(481900, 's^-1'), n=2.375, Ea=(40.143, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(481900,'s^-1'), n=2.375, Ea=(40.143,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', @@ -2091,7 +2071,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) @@ -2100,7 +2080,7 @@ index = 122, label = "C4H5-2 <=> C4H5", degeneracy = 2.0, - kinetics = Arrhenius(A=(0.005931, 's^-1'), n=4.271, Ea=(56.912, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(0.005931,'s^-1'), n=4.271, Ea=(56.912,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', @@ -2112,7 +2092,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) @@ -2121,7 +2101,7 @@ index = 123, label = "C4H5-4 <=> C4H5-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.63e+08, 's^-1'), n=1.73, Ea=(49.649, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.63e+08,'s^-1'), n=1.73, Ea=(49.649,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', @@ -2133,7 +2113,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) @@ -2142,7 +2122,7 @@ index = 124, label = "C4H5-6 <=> C4H5-5", degeneracy = 3.0, - kinetics = Arrhenius(A=(5.11e+06, 's^-1'), n=1.95, Ea=(42.693, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.11e+06,'s^-1'), n=1.95, Ea=(42.693,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', @@ -2154,7 +2134,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) @@ -2163,7 +2143,7 @@ index = 125, label = "C4H5-8 <=> C4H5-7", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.189e+07, 's^-1'), n=1.951, Ea=(50.732, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.189e+07,'s^-1'), n=1.951, Ea=(50.732,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', @@ -2175,7 +2155,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) @@ -2184,7 +2164,7 @@ index = 126, label = "C7H7-11 <=> C7H7-12", degeneracy = 2.0, - kinetics = Arrhenius(A=(74200, 's^-1'), n=2.23, Ea=(10.59, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(10.59,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', @@ -2196,7 +2176,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" G3SX//B3LYP/6-31G(2df,p) """, ) @@ -2205,7 +2185,7 @@ index = 127, label = "C7H7-7 <=> C7H7-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(11700, 's^-1'), n=2.78, Ea=(62.71, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(11700,'s^-1'), n=2.78, Ea=(62.71,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', @@ -2217,7 +2197,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" G3SX//B3LYP/6-31G(2df,p) """, ) @@ -2226,7 +2206,7 @@ index = 128, label = "C7H7-13 <=> C7H7-14", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+06, 's^-1'), n=1.85, Ea=(26.83, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.48e+06,'s^-1'), n=1.85, Ea=(26.83,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', @@ -2238,7 +2218,7 @@ referenceType = "theory", rank = 4, longDesc = -u""" +""" G3SX//B3LYP/6-31G(2df,p) """, ) @@ -2247,18 +2227,11 @@ index = 129, label = "C3H7 <=> C3H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.918e+09, 's^-1'), - n = 1.39, - Ea = (166.105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.918e+09,'s^-1'), n=1.39, Ea=(166.105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 @@ -2272,18 +2245,11 @@ index = 130, label = "C4H9 <=> C4H9-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.76e+09, 's^-1'), - n = 0.76, - Ea = (145.185, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.76e+09,'s^-1'), n=0.76, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 @@ -2299,18 +2265,11 @@ index = 131, label = "C5H11 <=> C5H11-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.22e+09, 's^-1'), - n = 0.13, - Ea = (86.6088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.22e+09,'s^-1'), n=0.13, Ea=(86.6088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 @@ -2326,18 +2285,11 @@ index = 132, label = "C6H13 <=> C6H13-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.86e+10, 's^-1'), - n = 0.58, - Ea = (109.579, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.86e+10,'s^-1'), n=0.58, Ea=(109.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. @@ -2351,18 +2303,11 @@ index = 133, label = "CCCCC[CH2]-1 <=> C6H13-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.36e+10, 's^-1'), - n = -0.66, - Ea = (59.7475, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.36e+10,'s^-1'), n=-0.66, Ea=(59.7475,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 @@ -2378,18 +2323,11 @@ index = 134, label = "C3H7O <=> C3H7O-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3e+11, 's^-1'), - n = 0, - Ea = (123.01, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3e+11,'s^-1'), n=0, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2401,18 +2339,11 @@ index = 135, label = "C4H9O <=> C4H9O-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2e+11, 's^-1'), - n = 0, - Ea = (112.34, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2e+11,'s^-1'), n=0, Ea=(112.34,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2424,18 +2355,11 @@ index = 136, label = "C5H11O <=> C5H11O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 's^-1'), - n = 0, - Ea = (100.834, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2447,18 +2371,11 @@ index = 137, label = "C4H9O-3 <=> C4H9O-4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.75e+10, 's^-1'), - n = 0, - Ea = (102.09, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.75e+10,'s^-1'), n=0, Ea=(102.09,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2470,18 +2387,11 @@ index = 138, label = "C5H11O-3 <=> C5H11O-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.5e+10, 's^-1'), - n = 0, - Ea = (87.2364, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.5e+10,'s^-1'), n=0, Ea=(87.2364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2493,18 +2403,11 @@ index = 139, label = "C6H13O <=> C6H13O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.25e+10, 's^-1'), - n = 0, - Ea = (79.9144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.25e+10,'s^-1'), n=0, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2516,18 +2419,11 @@ index = 140, label = "C5H11O-5 <=> C5H11O-6", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.68e+09, 's^-1'), - n = 0, - Ea = (93.5124, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.68e+09,'s^-1'), n=0, Ea=(93.5124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2539,18 +2435,11 @@ index = 141, label = "C6H13O-3 <=> C6H13O-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.12e+09, 's^-1'), - n = 0, - Ea = (79.7052, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.12e+09,'s^-1'), n=0, Ea=(79.7052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2562,18 +2451,11 @@ index = 142, label = "C7H15O <=> C7H15O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.56e+09, 's^-1'), - n = 0, - Ea = (71.3372, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.56e+09,'s^-1'), n=0, Ea=(71.3372,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2585,18 +2467,11 @@ index = 143, label = "C6H13O-5 <=> C6H13O-6", degeneracy = 3.0, - kinetics = Arrhenius( - A = (5.85e+08, 's^-1'), - n = 0, - Ea = (106.901, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.85e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2608,18 +2483,11 @@ index = 144, label = "C7H15O-3 <=> C7H15O-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.9e+08, 's^-1'), - n = 0, - Ea = (106.901, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.9e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2631,18 +2499,11 @@ index = 145, label = "C8H17O <=> C8H17O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.95e+08, 's^-1'), - n = 0, - Ea = (106.901, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.95e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + shortDesc = """Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. @@ -2654,18 +2515,11 @@ index = 146, label = "C3H7-2 <=> C3H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.86e+09, 's^-1'), - n = 1.32, - Ea = (168.615, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.86e+09,'s^-1'), n=1.32, Ea=(168.615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H @@ -2676,18 +2530,11 @@ index = 147, label = "C3H7 <=> C3H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (718000, 's^-1'), - n = 2.05, - Ea = (151.879, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""JWA CCSD(T)-F12/cc-pVTZ-F12 with 1d-HR""", + shortDesc = """JWA CCSD(T)-F12/cc-pVTZ-F12 with 1d-HR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC """, ) @@ -2696,18 +2543,11 @@ index = 148, label = "C4H9-3 <=> C4H9-4", degeneracy = 9.0, - kinetics = Arrhenius( - A = (7.308e+08, 's^-1'), - n = 1.66, - Ea = (169.87, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.308e+08,'s^-1'), n=1.66, Ea=(169.87,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_2H @@ -2718,18 +2558,11 @@ index = 149, label = "C4H9-4 <=> C4H9-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.04e+10, 's^-1'), - n = 0.64, - Ea = (141.838, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.04e+10,'s^-1'), n=0.64, Ea=(141.838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_Cs2 @@ -2740,18 +2573,11 @@ index = 150, label = "C5H11-3 <=> C5H11-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.25e+10, 's^-1'), - n = 0.6, - Ea = (154.39, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.25e+10,'s^-1'), n=0.6, Ea=(154.39,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2 @@ -2762,18 +2588,11 @@ index = 151, label = "C5H11-4 <=> C5H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.24e+09, 's^-1'), - n = 1.19, - Ea = (163.176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.24e+09,'s^-1'), n=1.19, Ea=(163.176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_H/NonDeC @@ -2784,18 +2603,11 @@ index = 152, label = "C3H5 <=> C3H5-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (7.32e+09, 's^-1'), - n = 1.12, - Ea = (172.799, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.32e+09,'s^-1'), n=1.12, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;Cd_rad_out;Cs_H_out_2H @@ -2806,18 +2618,11 @@ index = 153, label = "C3H5-2 <=> C3H5", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.36e+11, 's^-1'), - n = 0.63, - Ea = (260.245, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.36e+11,'s^-1'), n=0.63, Ea=(260.245,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cd_H_out_doubleC @@ -2828,18 +2633,11 @@ index = 154, label = "C5H7 <=> C5H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.448e+10, 's^-1'), - n = 0.82, - Ea = (156.9, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;Cd_rad_out;Cs_H_out_H/OneDe @@ -2850,18 +2648,11 @@ index = 155, label = "C5H7-2 <=> C5H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.876e+11, 's^-1'), - n = 0.71, - Ea = (262.755, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.876e+11,'s^-1'), n=0.71, Ea=(262.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC @@ -2872,18 +2663,11 @@ index = 156, label = "C6H9-7 <=> C6H9-8", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.06e+09, 's^-1'), - n = 1.31, - Ea = (263.174, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.06e+09,'s^-1'), n=1.31, Ea=(263.174,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC @@ -2894,18 +2678,11 @@ index = 157, label = "C4H7 <=> C:CC[CH2]", degeneracy = 3.0, - kinetics = Arrhenius( - A = (6.18e+09, 's^-1'), - n = 1.22, - Ea = (199.995, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.18e+09,'s^-1'), n=1.22, Ea=(199.995,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H @@ -2916,18 +2693,11 @@ index = 158, label = "C:CC[CH2] <=> C4H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.82e+08, 's^-1'), - n = 1.28, - Ea = (116.734, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.82e+08,'s^-1'), n=1.28, Ea=(116.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe @@ -2938,18 +2708,11 @@ index = 159, label = "C5H9 <=> C5H9-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.9e+10, 's^-1'), - n = 0.75, - Ea = (190.79, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.9e+10,'s^-1'), n=0.75, Ea=(190.79,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC @@ -2960,18 +2723,11 @@ index = 160, label = "C5H9-2 <=> C5H9", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.682e+10, 's^-1'), - n = 0.35, - Ea = (125.102, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe @@ -2982,18 +2738,11 @@ index = 161, label = "C6H11 <=> C6H11-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.01e+12, 's^-1'), - n = 0.33, - Ea = (176.983, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.01e+12,'s^-1'), n=0.33, Ea=(176.983,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/OneDe;Cs_H_out_Cs2 @@ -3004,18 +2753,11 @@ index = 162, label = "C6H11-2 <=> C6H11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.94e+08, 's^-1'), - n = 1.27, - Ea = (125.938, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.94e+08,'s^-1'), n=1.27, Ea=(125.938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_H/OneDe @@ -3026,18 +2768,11 @@ index = 163, label = "C5H9-3 <=> C5H9-4", degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.614e+09, 's^-1'), - n = 1.31, - Ea = (203.342, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.614e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H @@ -3048,18 +2783,11 @@ index = 164, label = "C6H11-3 <=> C6H11-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.26e+10, 's^-1'), - n = 0.77, - Ea = (192.464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.26e+10,'s^-1'), n=0.77, Ea=(192.464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_H/NonDeC @@ -3070,18 +2798,11 @@ index = 165, label = "C7H13 <=> C7H13-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.62e+13, 's^-1'), - n = -0.14, - Ea = (184.096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.62e+13,'s^-1'), n=-0.14, Ea=(184.096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_Cs2 @@ -3092,18 +2813,11 @@ index = 166, label = "C3H5-3 <=> C3H5-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.24e+11, 's^-1'), - n = 0.73, - Ea = (177.402, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.24e+11,'s^-1'), n=0.73, Ea=(177.402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd @@ -3114,18 +2828,11 @@ index = 167, label = "C3H5-4 <=> C3H5-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.24e+11, 's^-1'), - n = 0.8, - Ea = (198.74, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.24e+11,'s^-1'), n=0.8, Ea=(198.74,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH @@ -3136,18 +2843,11 @@ index = 168, label = "C4H7-2 <=> C4H7-3", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.374e+10, 's^-1'), - n = 1.08, - Ea = (169.034, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.374e+10,'s^-1'), n=1.08, Ea=(169.034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H @@ -3158,18 +2858,11 @@ index = 169, label = "C4H7-3 <=> C4H7-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.14e+10, 's^-1'), - n = 0.81, - Ea = (192.882, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.14e+10,'s^-1'), n=0.81, Ea=(192.882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 @@ -3180,18 +2873,11 @@ index = 170, label = "C5H9-5 <=> C5H9-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.266e+11, 's^-1'), - n = 0.65, - Ea = (161.921, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.266e+11,'s^-1'), n=0.65, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC @@ -3202,18 +2888,11 @@ index = 171, label = "C5H9-6 <=> C5H9-5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.74e+09, 's^-1'), - n = 0.98, - Ea = (194.974, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.74e+09,'s^-1'), n=0.98, Ea=(194.974,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 @@ -3224,18 +2903,11 @@ index = 172, label = "C6H11-5 <=> C6H11-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.9e+11, 's^-1'), - n = 0.36, - Ea = (149.787, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.9e+11,'s^-1'), n=0.36, Ea=(149.787,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_Cs2 @@ -3246,18 +2918,11 @@ index = 173, label = "C6H11-6 <=> C6H11-5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.44e+08, 's^-1'), - n = 1.39, - Ea = (197.485, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.44e+08,'s^-1'), n=1.39, Ea=(197.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy3 @@ -3268,18 +2933,11 @@ index = 174, label = "C5H9-7 <=> C5H9-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.75e+09, 's^-1'), - n = 0.98, - Ea = (153.134, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.75e+09,'s^-1'), n=0.98, Ea=(153.134,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 @@ -3290,18 +2948,11 @@ index = 175, label = "C5H9-8 <=> C5H9-7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.232e+09, 's^-1'), - n = 1.2, - Ea = (174.473, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.232e+09,'s^-1'), n=1.2, Ea=(174.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H @@ -3312,18 +2963,11 @@ index = 176, label = "C6H11-7 <=> C6H11-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.64e+09, 's^-1'), - n = 1, - Ea = (162.339, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.64e+09,'s^-1'), n=1, Ea=(162.339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 @@ -3334,18 +2978,11 @@ index = 177, label = "C6H11-8 <=> C6H11-7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.312e+10, 's^-1'), - n = 0.81, - Ea = (166.105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.312e+10,'s^-1'), n=0.81, Ea=(166.105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC @@ -3356,18 +2993,11 @@ index = 178, label = "C7H13-3 <=> C7H13-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.31e+08, 's^-1'), - n = 1.21, - Ea = (162.758, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.31e+08,'s^-1'), n=1.21, Ea=(162.758,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy4 @@ -3378,18 +3008,11 @@ index = 179, label = "C7H13-4 <=> C7H13-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.86e+10, 's^-1'), - n = 0.58, - Ea = (159.829, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.86e+10,'s^-1'), n=0.58, Ea=(159.829,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_Cs2 @@ -3400,18 +3023,11 @@ index = 180, label = "C6H11-9 <=> C6H11-10", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.21e+09, 's^-1'), - n = 1.19, - Ea = (179.075, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=1.19, Ea=(179.075,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H @@ -3422,18 +3038,11 @@ index = 181, label = "C6H11-10 <=> C6H11-9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.35e+09, 's^-1'), - n = 0.99, - Ea = (141.001, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.35e+09,'s^-1'), n=0.99, Ea=(141.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 @@ -3444,18 +3053,11 @@ index = 182, label = "C7H13-5 <=> C7H13-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.29e+09, 's^-1'), - n = 0.89, - Ea = (152.298, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.29e+09,'s^-1'), n=0.89, Ea=(152.298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 @@ -3466,18 +3068,11 @@ index = 183, label = "C7H13-6 <=> C7H13-5", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.16e+10, 's^-1'), - n = 0.81, - Ea = (172.381, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.16e+10,'s^-1'), n=0.81, Ea=(172.381,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC @@ -3488,18 +3083,11 @@ index = 184, label = "C8H15 <=> C8H15-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.48e+07, 's^-1'), - n = 1.45, - Ea = (156.482, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.48e+07,'s^-1'), n=1.45, Ea=(156.482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy5 @@ -3510,18 +3098,11 @@ index = 185, label = "C8H15-2 <=> C8H15", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.24e+11, 's^-1'), - n = 1.47, - Ea = (166.523, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.24e+11,'s^-1'), n=1.47, Ea=(166.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_Cs2 @@ -3532,18 +3113,11 @@ index = 186, label = "C4H9 <=> C4H9-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.9e+09, 's^-1'), - n = 0.82, - Ea = (146.858, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.9e+09,'s^-1'), n=0.82, Ea=(146.858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -3556,18 +3130,11 @@ index = 187, label = "C4H9-2 <=> C4H9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.19e+08, 's^-1'), - n = 1.32, - Ea = (161.502, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.19e+08,'s^-1'), n=1.32, Ea=(161.502,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -3580,18 +3147,11 @@ index = 188, label = "C5H11-5 <=> C5H11-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.25e+10, 's^-1'), - n = 0.66, - Ea = (137.654, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.25e+10,'s^-1'), n=0.66, Ea=(137.654,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_Cs2 @@ -3602,18 +3162,11 @@ index = 189, label = "C5H11-6 <=> C5H11-5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.167e+07, 's^-1'), - n = 1.77, - Ea = (158.574, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.167e+07,'s^-1'), n=1.77, Ea=(158.574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_2H @@ -3624,18 +3177,11 @@ index = 190, label = "C6H13-4 <=> C6H13-5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.27e+09, 's^-1'), - n = 0.66, - Ea = (144.766, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.27e+09,'s^-1'), n=0.66, Ea=(144.766,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2 @@ -3646,18 +3192,11 @@ index = 191, label = "C6H13-5 <=> C6H13-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.42e+07, 's^-1'), - n = 1.41, - Ea = (151.042, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.42e+07,'s^-1'), n=1.41, Ea=(151.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_H/NonDeC @@ -3668,18 +3207,11 @@ index = 192, label = "C3H5-5 <=> C3H5-6", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.53e+10, 's^-1'), - n = 0.97, - Ea = (157.737, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.53e+10,'s^-1'), n=0.97, Ea=(157.737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H @@ -3690,18 +3222,11 @@ index = 193, label = "C3H5-6 <=> C3H5-5", degeneracy = 4.0, - kinetics = Arrhenius( - A = (19040, 's^-1'), - n = 2.82, - Ea = (238.906, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(19040,'s^-1'), n=2.82, Ea=(238.906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""calculated BMK/cbsb7 Aaron Vandeputte""", + shortDesc = """calculated BMK/cbsb7 Aaron Vandeputte""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SD;C_rad_out_2H;Cd_H_out_singleH @@ -3712,18 +3237,11 @@ index = 194, label = "C4H7-4 <=> C4H7-5", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.846e+10, 's^-1'), - n = 0.74, - Ea = (145.185, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC @@ -3734,18 +3252,11 @@ index = 195, label = "C4H7-5 <=> C4H7-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.32e+10, 's^-1'), - n = 0.77, - Ea = (268.194, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.32e+10,'s^-1'), n=0.77, Ea=(268.194,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH @@ -3756,18 +3267,11 @@ index = 196, label = "C5H9-9 <=> C5H9-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.04e+10, 's^-1'), - n = 0.59, - Ea = (135.98, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.04e+10,'s^-1'), n=0.59, Ea=(135.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleH;Cs_H_out_Cs2 @@ -3778,18 +3282,11 @@ index = 197, label = "C5H9-10 <=> C5H9-9", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.706e+09, 's^-1'), - n = 1.27, - Ea = (267.358, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.706e+09,'s^-1'), n=1.27, Ea=(267.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SD;C_rad_out_Cs2;Cd_H_out_singleH @@ -3800,18 +3297,11 @@ index = 198, label = "C4H7-6 <=> C4H7-7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.58e+09, 's^-1'), - n = 1.08, - Ea = (161.921, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.58e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -3824,18 +3314,11 @@ index = 199, label = "C4H7-7 <=> C4H7-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.91e+11, 's^-1'), - n = 0.63, - Ea = (255.224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.91e+11,'s^-1'), n=0.63, Ea=(255.224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -3848,18 +3331,11 @@ index = 200, label = "C5H9-11 <=> C5H9-12", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.182e+10, 's^-1'), - n = 0.86, - Ea = (149.369, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC @@ -3870,18 +3346,11 @@ index = 201, label = "C5H9-12 <=> C5H9-11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (7.92e+10, 's^-1'), - n = 0.83, - Ea = (257.734, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.92e+10,'s^-1'), n=0.83, Ea=(257.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd @@ -3892,18 +3361,11 @@ index = 202, label = "C6H11-11 <=> C6H11-12", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.05e+09, 's^-1'), - n = 0.86, - Ea = (139.746, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.05e+09,'s^-1'), n=0.86, Ea=(139.746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleNd;Cs_H_out_Cs2 @@ -3914,18 +3376,11 @@ index = 203, label = "C6H11-12 <=> C6H11-11", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.05e+10, 's^-1'), - n = 0.79, - Ea = (255.224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.05e+10,'s^-1'), n=0.79, Ea=(255.224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SD;C_rad_out_Cs2;Cd_H_out_singleNd @@ -3936,18 +3391,11 @@ index = 204, label = "C4H7-8 <=> C4H7-9", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.304e+09, 's^-1'), - n = 1.24, - Ea = (151.879, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;Cd_rad_out;Cs_H_out_2H @@ -3958,18 +3406,11 @@ index = 205, label = "C4H7-9 <=> C4H7-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.24e+08, 's^-1'), - n = 1.14, - Ea = (172.799, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.24e+08,'s^-1'), n=1.14, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cd_H_out_doubleC @@ -3980,18 +3421,11 @@ index = 206, label = "C5H9-13 <=> C5H9-14", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.32e+09, 's^-1'), - n = 0.99, - Ea = (141.419, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.32e+09,'s^-1'), n=0.99, Ea=(141.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;Cd_rad_out;Cs_H_out_H/NonDeC @@ -4002,18 +3436,11 @@ index = 207, label = "C5H9-14 <=> C5H9-13", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.37e+07, 's^-1'), - n = 1.41, - Ea = (177.82, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.37e+07,'s^-1'), n=1.41, Ea=(177.82,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC @@ -4024,18 +3451,11 @@ index = 208, label = "C6H11-13 <=> C6H11-14", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.1e+10, 's^-1'), - n = 0.78, - Ea = (132.633, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.1e+10,'s^-1'), n=0.78, Ea=(132.633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;Cd_rad_out;Cs_H_out_Cs2 @@ -4046,18 +3466,11 @@ index = 209, label = "C6H11-14 <=> C6H11-13", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.5e+06, 's^-1'), - n = 1.68, - Ea = (176.983, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.5e+06,'s^-1'), n=1.68, Ea=(176.983,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cd_H_out_doubleC @@ -4068,18 +3481,11 @@ index = 210, label = "C5H9-15 <=> C5H9-16", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.68e+11, 's^-1'), - n = 0.82, - Ea = (205.853, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.68e+11,'s^-1'), n=0.82, Ea=(205.853,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_H/NonDeC @@ -4090,18 +3496,11 @@ index = 211, label = "C5H9-16 <=> C5H9-15", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.692e+09, 's^-1'), - n = 1.47, - Ea = (223.007, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.692e+09,'s^-1'), n=1.47, Ea=(223.007,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H @@ -4112,18 +3511,11 @@ index = 212, label = "C6H11-15 <=> C6H11-16", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.86e+11, 's^-1'), - n = 0.65, - Ea = (198.74, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.86e+11,'s^-1'), n=0.65, Ea=(198.74,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_Cs2 @@ -4134,18 +3526,11 @@ index = 213, label = "C6H11-16 <=> C6H11-15", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.136e+08, 's^-1'), - n = 1.72, - Ea = (216.731, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.136e+08,'s^-1'), n=1.72, Ea=(216.731,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_2H @@ -4156,18 +3541,11 @@ index = 214, label = "C7H13-7 <=> C7H13-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.46e+10, 's^-1'), - n = 0.76, - Ea = (199.577, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.46e+10,'s^-1'), n=0.76, Ea=(199.577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_Cs2 @@ -4178,18 +3556,11 @@ index = 215, label = "C7H13-8 <=> C7H13-7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.228e+11, 's^-1'), - n = 0.8, - Ea = (201.25, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.228e+11,'s^-1'), n=0.8, Ea=(201.25,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_H/NonDeC @@ -4200,18 +3571,11 @@ index = 216, label = "C5H9-17 <=> C:CCC[CH2]", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.14e+10, 's^-1'), - n = 0.99, - Ea = (203.761, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.14e+10,'s^-1'), n=0.99, Ea=(203.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H @@ -4222,18 +3586,11 @@ index = 217, label = "C:CCC[CH2] <=> C5H9-17", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.32e+08, 's^-1'), - n = 1.1, - Ea = (123.01, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.32e+08,'s^-1'), n=1.1, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe @@ -4244,18 +3601,11 @@ index = 218, label = "C6H11-17 <=> C6H11-18", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.354e+10, 's^-1'), - n = 0.74, - Ea = (192.882, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.354e+10,'s^-1'), n=0.74, Ea=(192.882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC @@ -4266,18 +3616,11 @@ index = 219, label = "C6H11-18 <=> C6H11-17", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.82e+09, 's^-1'), - n = 0.73, - Ea = (127.612, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe @@ -4288,18 +3631,11 @@ index = 220, label = "C7H13-9 <=> C7H13-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.06e+10, 's^-1'), - n = 0.44, - Ea = (182.422, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.06e+10,'s^-1'), n=0.44, Ea=(182.422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/OneDe;Cs_H_out_Cs2 @@ -4310,18 +3646,11 @@ index = 221, label = "C7H13-10 <=> C7H13-9", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.28e+07, 's^-1'), - n = 1.56, - Ea = (126.775, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.28e+07,'s^-1'), n=1.56, Ea=(126.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_H/OneDe @@ -4332,18 +3661,11 @@ index = 222, label = "C5H9-18 <=> C5H9-19", degeneracy = 3.0, - kinetics = Arrhenius( - A = (5.34e+09, 's^-1'), - n = 1.04, - Ea = (151.879, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.34e+09,'s^-1'), n=1.04, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H @@ -4354,18 +3676,11 @@ index = 223, label = "C5H9-19 <=> C5H9-18", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.72e+09, 's^-1'), - n = 0.78, - Ea = (164.431, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.72e+09,'s^-1'), n=0.78, Ea=(164.431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 @@ -4376,18 +3691,11 @@ index = 224, label = "C6H11-19 <=> C6H11-20", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.78e+09, 's^-1'), - n = 0.77, - Ea = (141.419, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.78e+09,'s^-1'), n=0.77, Ea=(141.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC @@ -4398,18 +3706,11 @@ index = 225, label = "C6H11-20 <=> C6H11-19", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.73e+08, 's^-1'), - n = 1.14, - Ea = (169.034, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.73e+08,'s^-1'), n=1.14, Ea=(169.034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 @@ -4420,18 +3721,11 @@ index = 226, label = "C7H13-11 <=> C7H13-12", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.08e+10, 's^-1'), - n = 0.36, - Ea = (133.051, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.08e+10,'s^-1'), n=0.36, Ea=(133.051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_Cs2 @@ -4442,18 +3736,11 @@ index = 227, label = "C7H13-12 <=> C7H13-11", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.86e+06, 's^-1'), - n = 1.65, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.86e+06,'s^-1'), n=1.65, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy3 @@ -4464,18 +3751,11 @@ index = 228, label = "C6H11-21 <=> C6H11-22", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.24e+08, 's^-1'), - n = 1.25, - Ea = (165.686, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.24e+08,'s^-1'), n=1.25, Ea=(165.686,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H @@ -4486,18 +3766,11 @@ index = 229, label = "C6H11-22 <=> C6H11-21", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.09e+09, 's^-1'), - n = 0.84, - Ea = (144.348, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.09e+09,'s^-1'), n=0.84, Ea=(144.348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 @@ -4508,18 +3781,11 @@ index = 230, label = "C7H13-13 <=> C7H13-14", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.1e+08, 's^-1'), - n = 0.99, - Ea = (156.9, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.1e+08,'s^-1'), n=0.99, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC @@ -4530,18 +3796,11 @@ index = 231, label = "C7H13-14 <=> C7H13-13", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.69e+08, 's^-1'), - n = 0.97, - Ea = (150.206, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.69e+08,'s^-1'), n=0.97, Ea=(150.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 @@ -4552,18 +3811,11 @@ index = 232, label = "C8H15-3 <=> C8H15-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.2e+09, 's^-1'), - n = 0.54, - Ea = (148.532, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.2e+09,'s^-1'), n=0.54, Ea=(148.532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_Cs2 @@ -4574,18 +3826,11 @@ index = 233, label = "C8H15-4 <=> C8H15-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.49e+07, 's^-1'), - n = 1.38, - Ea = (148.114, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.49e+07,'s^-1'), n=1.38, Ea=(148.114,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy4 @@ -4596,18 +3841,11 @@ index = 234, label = "C7H13-15 <=> C7H13-16", degeneracy = 3.0, - kinetics = Arrhenius( - A = (9.42e+08, 's^-1'), - n = 1.26, - Ea = (171.962, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.42e+08,'s^-1'), n=1.26, Ea=(171.962,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H @@ -4618,18 +3856,11 @@ index = 235, label = "C7H13-16 <=> C7H13-15", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.9e+09, 's^-1'), - n = 0.82, - Ea = (137.654, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.9e+09,'s^-1'), n=0.82, Ea=(137.654,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 @@ -4640,18 +3871,11 @@ index = 236, label = "C8H15-5 <=> C8H15-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.5e+08, 's^-1'), - n = 1.01, - Ea = (163.594, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.5e+08,'s^-1'), n=1.01, Ea=(163.594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC @@ -4662,18 +3886,11 @@ index = 237, label = "C8H15-6 <=> C8H15-5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.5e+08, 's^-1'), - n = 0.9, - Ea = (143.093, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.5e+08,'s^-1'), n=0.9, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 @@ -4684,18 +3901,11 @@ index = 238, label = "C9H17 <=> C9H17-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.97e+10, 's^-1'), - n = 0.46, - Ea = (156.063, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.97e+10,'s^-1'), n=0.46, Ea=(156.063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_Cs2 @@ -4706,18 +3916,11 @@ index = 239, label = "C9H17-2 <=> C9H17", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.21e+08, 's^-1'), - n = 1.04, - Ea = (143.093, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.21e+08,'s^-1'), n=1.04, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy5 @@ -4728,18 +3931,11 @@ index = 240, label = "CH3O2 <=> CH3O2-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.71e+08, 's^-1'), - n = 1.45, - Ea = (176.858, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.71e+08,'s^-1'), n=1.45, Ea=(176.858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" CH3OO to CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_2H @@ -4750,18 +3946,11 @@ index = 241, label = "C2H5O2 <=> C2H5O2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.66e+08, 's^-1'), - n = 1.28, - Ea = (166.272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.66e+08,'s^-1'), n=1.28, Ea=(166.272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" CH3CH2OO to CH3CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeC @@ -4772,18 +3961,11 @@ index = 242, label = "C3H7O2 <=> C3H7O2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.44e+09, 's^-1'), - n = 1.17, - Ea = (165.937, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.44e+09,'s^-1'), n=1.17, Ea=(165.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" CH3CH2CH2OO to CH3CH2CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs) @@ -4794,18 +3976,11 @@ index = 243, label = "C4H9O2 <=> C4H9O2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.07e+10, 's^-1'), - n = 0.98, - Ea = (165.603, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.07e+10,'s^-1'), n=0.98, Ea=(165.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" (CH3)2CHCH2OO to (CH3)2CHCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs) @@ -4816,18 +3991,11 @@ index = 244, label = "C5H11O2 <=> C5H11O2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.62e+09, 's^-1'), - n = 1.04, - Ea = (164.599, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.62e+09,'s^-1'), n=1.04, Ea=(164.599,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" (CH3)3CCH2OO to (CH3)3CCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs) @@ -4838,18 +4006,11 @@ index = 245, label = "C3H7O2-3 <=> C3H7O2-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.97e+09, 's^-1'), - n = 1.01, - Ea = (160.958, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.97e+09,'s^-1'), n=1.01, Ea=(160.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" (CH3)2CHOO to (CH3)2COOH, degeneracy=1, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_Cs2 @@ -4860,18 +4021,11 @@ index = 246, label = "C2H5O2-3 <=> C2H5O2-4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.989e+11, 's^-1'), - n = 0.15, - Ea = (143.135, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.989e+11,'s^-1'), n=0.15, Ea=(143.135,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" CH3CH2OO to CH2CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_2H @@ -4882,18 +4036,11 @@ index = 247, label = "C3H7O2-5 <=> C3H7O2-6", degeneracy = 6.0, - kinetics = Arrhenius( - A = (6.36e+08, 's^-1'), - n = 1.06, - Ea = (140.206, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.36e+08,'s^-1'), n=1.06, Ea=(140.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" (CH3)2CHOO to CH3(CH2)CHOOH, degeneracy=6, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H @@ -4904,18 +4051,11 @@ index = 248, label = "C4H9O2-3 <=> C4H9O2-4", degeneracy = 9.0, - kinetics = Arrhenius( - A = (5.058e+08, 's^-1'), - n = 1.2, - Ea = (140.29, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.058e+08,'s^-1'), n=1.2, Ea=(140.29,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy CBS-Q calculations""", + shortDesc = """Sumathy CBS-Q calculations""", longDesc = -u""" +""" (CH3)3COO to (CH3)2(CH2)COOH, degeneracy=9, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 Converted to training reaction from rate rule: R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_2H @@ -4926,17 +4066,10 @@ index = 249, label = "C3H7O2-7 <=> C3H7O2-8", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4e+08, 's^-1'), - n = 1.1, - Ea = (125.897, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4e+08,'s^-1'), n=1.1, Ea=(125.897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeC """, ) @@ -4945,17 +4078,10 @@ index = 250, label = "C4H9O2-5 <=> C4H9O2-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.962e+09, 's^-1'), - n = 0.88, - Ea = (123.344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.962e+09,'s^-1'), n=0.88, Ea=(123.344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC """, ) @@ -4964,17 +4090,10 @@ index = 251, label = "C5H11O2-3 <=> C5H11O2-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (7.06e+09, 's^-1'), - n = 0.69, - Ea = (125.98, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.06e+09,'s^-1'), n=0.69, Ea=(125.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_H/NonDeC """, ) @@ -4983,17 +4102,10 @@ index = 252, label = "C4H9O2-7 <=> C4H9O2-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.64e+09, 's^-1'), - n = 0.78, - Ea = (113.428, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.64e+09,'s^-1'), n=0.78, Ea=(113.428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_Cs2 """, ) @@ -5002,17 +4114,10 @@ index = 253, label = "C5H11O2-5 <=> C5H11O2-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.25e+09, 's^-1'), - n = 0.57, - Ea = (114.265, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.25e+09,'s^-1'), n=0.57, Ea=(114.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_Cs2 """, ) @@ -5021,17 +4126,10 @@ index = 254, label = "C6H13O2 <=> C6H13O2-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.87e+10, 's^-1'), - n = 0.35, - Ea = (110.416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.87e+10,'s^-1'), n=0.35, Ea=(110.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_Cs2 """, ) @@ -5040,18 +4138,11 @@ index = 255, label = "C3H7O2-9 <=> C3H7O2-10", degeneracy = 3.0, - kinetics = Arrhenius( - A = (5.07e+06, 's^-1'), - n = 1.55, - Ea = (87.9477, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.07e+06,'s^-1'), n=1.55, Ea=(87.9477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_2H @@ -5062,18 +4153,11 @@ index = 256, label = "C4H9O2-9 <=> C4H9O2-10", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.034e+07, 's^-1'), - n = 1.35, - Ea = (87.1946, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.034e+07,'s^-1'), n=1.35, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_2H @@ -5084,18 +4168,11 @@ index = 257, label = "C5H11O2-7 <=> C5H11O2-8", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.305e+08, 's^-1'), - n = 1.12, - Ea = (91.5459, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.305e+08,'s^-1'), n=1.12, Ea=(91.5459,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R5H_SSSS_OCC_CC;O_rad_out;Cs_H_out_2H @@ -5106,18 +4183,11 @@ index = 258, label = "C4H9O2-11 <=> C4H9O2-12", degeneracy = 6.0, - kinetics = Arrhenius( - A = (8.46e+07, 's^-1'), - n = 1.32, - Ea = (89.956, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.46e+07,'s^-1'), n=1.32, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R5H_SSSS_OCs(Cs/Cs);O_rad_out;Cs_H_out_2H @@ -5128,18 +4198,11 @@ index = 259, label = "C5H11O2-9 <=> C5H11O2-10", degeneracy = 9.0, - kinetics = Arrhenius( - A = (9.81e+08, 's^-1'), - n = 1.23, - Ea = (90.4581, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.81e+08,'s^-1'), n=1.23, Ea=(90.4581,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R5H_SSSS_OCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_2H @@ -5150,18 +4213,11 @@ index = 260, label = "C4H9O2-13 <=> C4H9O2-14", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.788e+07, 's^-1'), - n = 1.26, - Ea = (76.0233, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.788e+07,'s^-1'), n=1.26, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeC @@ -5172,18 +4228,11 @@ index = 261, label = "C5H11O2-11 <=> C5H11O2-12", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.76e+10, 's^-1'), - n = 0.21, - Ea = (77.404, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.76e+10,'s^-1'), n=0.21, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC @@ -5194,18 +4243,11 @@ index = 262, label = "C5H11O2-13 <=> C5H11O2-14", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.174e+08, 's^-1'), - n = 1.15, - Ea = (64.3081, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.174e+08,'s^-1'), n=1.15, Ea=(64.3081,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_Cs2 @@ -5216,18 +4258,11 @@ index = 263, label = "C4H9O2-15 <=> C4H9O2-16", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.107e+06, 's^-1'), - n = 1.52, - Ea = (83.8892, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.107e+06,'s^-1'), n=1.52, Ea=(83.8892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + shortDesc = """CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = -u""" +""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_2H @@ -5238,18 +4273,11 @@ index = 264, label = "C5H11O2-15 <=> C5H11O2-16", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.24e+06, 's^-1'), - n = 1.22, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.24e+06,'s^-1'), n=1.22, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + shortDesc = """Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation in reaction type 19, QOOH = cyclic ether + OH @@ -5261,18 +4289,11 @@ index = 265, label = "C6H13O2-3 <=> C6H13O2-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.48e+06, 's^-1'), - n = 1.22, - Ea = (57.9066, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.48e+06,'s^-1'), n=1.22, Ea=(57.9066,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + shortDesc = """Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation in reaction type 19, QOOH = cyclic ether + OH @@ -5284,18 +4305,11 @@ index = 266, label = "C5H11O2-17 <=> C5H11O2-18", degeneracy = 3.0, - kinetics = Arrhenius( - A = (271800, 's^-1'), - n = 1.51, - Ea = (83.4708, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(271800,'s^-1'), n=1.51, Ea=(83.4708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + shortDesc = """Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation in reaction type 19, QOOH = cyclic ether + OH @@ -5307,18 +4321,11 @@ index = 267, label = "C6H13O2-5 <=> C6H13O2-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.74e+06, 's^-1'), - n = 0.99, - Ea = (76.0233, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.74e+06,'s^-1'), n=0.99, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + shortDesc = """Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = -u""" +""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation in reaction type 19, QOOH = cyclic ether + OH @@ -5330,17 +4337,10 @@ index = 268, label = "C7H15O2 <=> C7H15O2-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (562000, 's^-1'), - n = 1.09, - Ea = (59.7475, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(562000,'s^-1'), n=1.09, Ea=(59.7475,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, longDesc = -u""" +""" Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_Cs2 """, ) @@ -5349,18 +4349,11 @@ index = 269, label = "CH3O3 <=> CH3O3-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6e+08, 's^-1'), - n = 1.23, - Ea = (154.18, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6e+08,'s^-1'), n=1.23, Ea=(154.18,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeO @@ -5371,18 +4364,11 @@ index = 270, label = "C2H5O3 <=> C2H5O3-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3e+08, 's^-1'), - n = 1.23, - Ea = (154.18, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3e+08,'s^-1'), n=1.23, Ea=(154.18,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_NDMustO @@ -5393,18 +4379,11 @@ index = 271, label = "C2H5O3-3 <=> C2H5O3-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.22e+08, 's^-1'), - n = 1.09, - Ea = (109.37, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.22e+08,'s^-1'), n=1.09, Ea=(109.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeO @@ -5415,18 +4394,11 @@ index = 272, label = "C3H7O3 <=> C3H7O3-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.29e+09, 's^-1'), - n = 0.75, - Ea = (103.847, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.29e+09,'s^-1'), n=0.75, Ea=(103.847,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_NDMustO @@ -5437,18 +4409,11 @@ index = 273, label = "C3H7O3-3 <=> C3H7O3-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.84e+09, 's^-1'), - n = 0.82, - Ea = (109.956, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.84e+09,'s^-1'), n=0.82, Ea=(109.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_H/NonDeO """, ) @@ -5457,18 +4422,11 @@ index = 274, label = "C4H9O3 <=> C4H9O3-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.18e+11, 's^-1'), - n = 0.51, - Ea = (109.621, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.18e+11,'s^-1'), n=0.51, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_NDMustO @@ -5479,18 +4437,11 @@ index = 275, label = "C3H7O3-5 <=> C3H7O3-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (23000, 's^-1'), - n = 2.11, - Ea = (64.7265, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(23000,'s^-1'), n=2.11, Ea=(64.7265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeO @@ -5501,18 +4452,11 @@ index = 276, label = "C4H9O3-3 <=> C4H9O3-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.9e+07, 's^-1'), - n = 1.1, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.9e+07,'s^-1'), n=1.1, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_NDMustO @@ -5523,18 +4467,11 @@ index = 277, label = "C4H9O3-5 <=> C4H9O3-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.58e+08, 's^-1'), - n = 1.12, - Ea = (64.3499, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.58e+08,'s^-1'), n=1.12, Ea=(64.3499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeO @@ -5545,18 +4482,11 @@ index = 278, label = "C5H11O3 <=> C5H11O3-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.17e+11, 's^-1'), - n = 0.43, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.17e+11,'s^-1'), n=0.43, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_NDMustO @@ -5567,18 +4497,11 @@ index = 279, label = "C4H9O3-7 <=> C4H9O3-8", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1098, 's^-1'), - n = 2.21, - Ea = (60.1659, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1098,'s^-1'), n=2.21, Ea=(60.1659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeO @@ -5589,18 +4512,11 @@ index = 280, label = "C5H11O3-3 <=> C5H11O3-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (72300, 's^-1'), - n = 1.65, - Ea = (50.2917, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(72300,'s^-1'), n=1.65, Ea=(50.2917,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO @@ -5611,18 +4527,11 @@ index = 281, label = "C5H11O3-5 <=> C5H11O3-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.866e+06, 's^-1'), - n = 0.75, - Ea = (53.6389, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.866e+06,'s^-1'), n=0.75, Ea=(53.6389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_H/NonDeO @@ -5633,18 +4542,11 @@ index = 282, label = "C6H13O3 <=> C6H13O3-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.41e+06, 's^-1'), - n = 1.09, - Ea = (52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.41e+06,'s^-1'), n=1.09, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_NDMustO @@ -5655,18 +4557,11 @@ index = 283, label = "C5H7-3 <=> C5H7-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.32e+06, 's^-1'), - n = 1.6229, - Ea = (184.393, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), + kinetics = Arrhenius(A=(1.32e+06,'s^-1'), n=1.6229, Ea=(184.393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K')), rank = 6, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + shortDesc = """Sandeep's CBS-QB3 calculations.""", longDesc = -u""" +""" Sandeep's CBS-QB3 calculations. Converted to training reaction from rate rule: R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC @@ -5677,18 +4572,11 @@ index = 284, label = "C5H7-4 <=> C5H7-3", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.33e+08, 's^-1'), - n = 1.1915, - Ea = (103.605, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), + kinetics = Arrhenius(A=(3.33e+08,'s^-1'), n=1.1915, Ea=(103.605,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K')), rank = 6, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + shortDesc = """Sandeep's CBS-QB3 calculations.""", longDesc = -u""" +""" Sandeep's CBS-QB3 calculations. Converted to training reaction from rate rule: R4H_SDS;Cd_rad_out;Cs_H_out_2H @@ -5699,18 +4587,11 @@ index = 285, label = "C5H7-5 <=> C5H7-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (438000, 's^-1'), - n = 1.7613, - Ea = (160.143, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), + kinetics = Arrhenius(A=(438000,'s^-1'), n=1.7613, Ea=(160.143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K')), rank = 6, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + shortDesc = """Sandeep's CBS-QB3 calculations.""", longDesc = -u""" +""" Sandeep's CBS-QB3 calculations. Converted to training reaction from rate rule: R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH @@ -5721,18 +4602,11 @@ index = 286, label = "C5H7-6 <=> C5H7-5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (408000, 's^-1'), - n = 1.9199, - Ea = (33.0402, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), + kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K')), rank = 6, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + shortDesc = """Sandeep's CBS-QB3 calculations.""", longDesc = -u""" +""" Sandeep's CBS-QB3 calculations. Converted to training reaction from rate rule: R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H @@ -5743,18 +4617,11 @@ index = 287, label = "C5H7-7 <=> C5H7-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.59e+07, 's^-1'), - n = 1.4638, - Ea = (277.467, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), + kinetics = Arrhenius(A=(1.59e+07,'s^-1'), n=1.4638, Ea=(277.467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K')), rank = 6, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + shortDesc = """Sandeep's CBS-QB3 calculations.""", longDesc = -u""" +""" Sandeep's CBS-QB3 calculations. Converted to training reaction from rate rule: R3H_SD;C_rad_out_2H;Cd_H_out_singleDe @@ -5765,18 +4632,11 @@ index = 288, label = "C5H7-8 <=> C5H7-7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.85113e+09, 's^-1'), - n = 1.0541, - Ea = (193.078, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), + kinetics = Arrhenius(A=(3.85113e+09,'s^-1'), n=1.0541, Ea=(193.078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K')), rank = 6, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + shortDesc = """Sandeep's CBS-QB3 calculations.""", longDesc = -u""" +""" Sandeep's CBS-QB3 calculations. Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H @@ -5787,18 +4647,11 @@ index = 289, label = "C4H7O <=> C4H7O-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.22e+06, 's^-1', '*|/', 3), - n = 1.78, - Ea = (113.721, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.22e+06,'s^-1','*|/',3), n=1.78, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MHS CBS-QB3 calculations.""", + shortDesc = """MHS CBS-QB3 calculations.""", longDesc = -u""" +""" MHS CBS-QB3 calculations for CH3-CH2-CH=CH-O* == CH3-C*H-CH=CH-OH. Product is the cis configuration because TS is also cis. Note--this only affects the tunneling correction (b/c in products). @@ -5812,18 +4665,11 @@ index = 290, label = "C4H7O-3 <=> C4H7O-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.468e+06, 's^-1', '*|/', 3), - n = 1.554, - Ea = (111.445, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.468e+06,'s^-1','*|/',3), n=1.554, Ea=(111.445,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/1d h.r. corrections""", + shortDesc = """MRH CBS-QB3 calculations w/1d h.r. corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations with 1-d hindered rotor corrections for CH2=CH-CH2-OO => CH=CH-CH2-OOH Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of @@ -5848,18 +4694,11 @@ index = 291, label = "C2H5O4 <=> C2H5O4-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.47e+12, 's^-1'), - n = -0.24, - Ea = (117.152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.47e+12,'s^-1'), n=-0.24, Ea=(117.152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_OOH/H @@ -5870,18 +4709,11 @@ index = 292, label = "C3H7O4 <=> C3H7O4-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.76e+08, 's^-1'), - n = 1.2, - Ea = (107.529, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.76e+08,'s^-1'), n=1.2, Ea=(107.529,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_OOH/Cs """, ) @@ -5890,18 +4722,11 @@ index = 293, label = "C3H7O4-3 <=> C3H7O4-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.44e+07, 's^-1'), - n = 1.6, - Ea = (116.734, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.44e+07,'s^-1'), n=1.6, Ea=(116.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/H """, ) @@ -5910,18 +4735,11 @@ index = 294, label = "C4H9O4 <=> C4H9O4-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.75e+08, 's^-1'), - n = 1.7, - Ea = (108.784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.75e+08,'s^-1'), n=1.7, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/Cs @@ -5932,18 +4750,11 @@ index = 295, label = "C3H7O4-5 <=> C3H7O4-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (25900, 's^-1'), - n = 1.9, - Ea = (78.6592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(25900,'s^-1'), n=1.9, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/H @@ -5954,18 +4765,11 @@ index = 296, label = "C4H9O4-3 <=> C4H9O4-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (10980, 's^-1'), - n = 2.4, - Ea = (83.2616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(10980,'s^-1'), n=2.4, Ea=(83.2616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/H """, ) @@ -5974,18 +4778,11 @@ index = 297, label = "C5H11O4 <=> C5H11O4-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.5, 's^-1'), - n = 3.6, - Ea = (74.0568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.5,'s^-1'), n=3.6, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R5H_SSSS_OCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_OOH/H @@ -5996,18 +4793,11 @@ index = 298, label = "C4H9O4-5 <=> C4H9O4-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (57.9, 's^-1'), - n = 2.9, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(57.9,'s^-1'), n=2.9, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/Cs """, ) @@ -6016,18 +4806,11 @@ index = 299, label = "C5H11O4-3 <=> C5H11O4-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (175, 's^-1'), - n = 3.1, - Ea = (73.22, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(175,'s^-1'), n=3.1, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/Cs @@ -6038,18 +4821,11 @@ index = 300, label = "C4H9O4-7 <=> C4H9O4-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2380, 's^-1'), - n = 1.7, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2380,'s^-1'), n=1.7, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H @@ -6060,18 +4836,11 @@ index = 301, label = "C5H11O4-5 <=> C5H11O4-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1256, 's^-1'), - n = 2.2, - Ea = (72.8016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1256,'s^-1'), n=2.2, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R6H_SSSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_OOH/H """, ) @@ -6080,18 +4849,11 @@ index = 302, label = "C5H11O-7 <=> C5H11O-8", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1131, 's^-1'), - n = 2.2, - Ea = (64.0152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1131,'s^-1'), n=2.2, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs """, ) @@ -6100,18 +4862,11 @@ index = 303, label = "C6H13O-7 <=> C6H13O-8", degeneracy = 3.0, - kinetics = Arrhenius( - A = (762, 's^-1'), - n = 2.6, - Ea = (67.7808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(762,'s^-1'), n=2.6, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs """, ) @@ -6120,18 +4875,11 @@ index = 304, label = "C5H11O4-7 <=> C5H11O4-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (557, 's^-1'), - n = 1.8, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(557,'s^-1'), n=1.8, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_OOH/H @@ -6142,18 +4890,11 @@ index = 305, label = "C6H13O-9 <=> C6H13O-10", degeneracy = 3.0, - kinetics = Arrhenius( - A = (6000, 's^-1'), - n = 1.9, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6000,'s^-1'), n=1.9, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + shortDesc = """[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs """, ) @@ -6162,18 +4903,11 @@ index = 306, label = "C4H9O-3 <=> C4H9O-4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.2e+11, 's^-1'), - n = 0, - Ea = (31.8402, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+11,'s^-1'), n=0, Ea=(31.8402,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of primary H (per H atom)""", + shortDesc = """[AJ]Atkinson recommendation for 1,5 shifts of primary H (per H atom)""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_CCC;O_rad_out;Cs_H_out_2H """, ) @@ -6182,18 +4916,11 @@ index = 307, label = "C5H11O-3 <=> C5H11O-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8e+10, 's^-1'), - n = 0, - Ea = (25.7316, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(8e+10,'s^-1'), n=0, Ea=(25.7316,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of secondary H (per H atom)""", + shortDesc = """[AJ]Atkinson recommendation for 1,5 shifts of secondary H (per H atom)""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC """, ) @@ -6202,18 +4929,11 @@ index = 308, label = "C4H9O-3 <=> C4H9O-4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.2e+11, 's^-1'), - n = 0, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+11,'s^-1'), n=0, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of tertiary H""", + shortDesc = """[AJ]Atkinson recommendation for 1,5 shifts of tertiary H""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_CCC;O_rad_out;Cs_H_out """, ) @@ -6222,18 +4942,11 @@ index = 309, label = "CH3S <=> CH3S-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0722, 's^-1'), - n = 4.07, - Ea = (87.4456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0722,'s^-1'), n=4.07, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 2, - shortDesc = u"""A. G. Vandeputte""", + shortDesc = """A. G. Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;S_H_out """, ) @@ -6242,18 +4955,11 @@ index = 310, label = "C2H5S <=> C2H5S-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (85.5, 's^-1'), - n = 3.04, - Ea = (48.6181, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(85.5,'s^-1'), n=3.04, Ea=(48.6181,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 2, - shortDesc = u"""A. G. Vandeputte""", + shortDesc = """A. G. Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS_Cs;C_rad_out_2H;S_H_out """, ) @@ -6262,18 +4968,11 @@ index = 311, label = "CH3S2 <=> CH3S2-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000821, 's^-1'), - n = 4.56, - Ea = (67.1532, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000821,'s^-1'), n=4.56, Ea=(67.1532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 2, - shortDesc = u"""A. G. Vandeputte""", + shortDesc = """A. G. Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS_S;C_rad_out_2H;S_H_out """, ) @@ -6282,18 +4981,11 @@ index = 312, label = "C3H7S <=> C3H7S-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.73e+08, 's^-1'), - n = 0.882, - Ea = (22.3844, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.73e+08,'s^-1'), n=0.882, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 2, - shortDesc = u"""A. G. Vandeputte""", + shortDesc = """A. G. Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;C_rad_out_2H;S_H_out """, ) @@ -6302,18 +4994,11 @@ index = 313, label = "C4H9S <=> C4H9S-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.21e+10, 's^-1'), - n = 0.214, - Ea = (8.53536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.21e+10,'s^-1'), n=0.214, Ea=(8.53536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 2, - shortDesc = u"""A. G. Vandeputte""", + shortDesc = """A. G. Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_SSSS;C_rad_out_2H;S_H_out """, ) @@ -6322,18 +5007,11 @@ index = 314, label = "C5H11S <=> C5H11S-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00228, 's^-1'), - n = 3.95, - Ea = (46.7353, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00228,'s^-1'), n=3.95, Ea=(46.7353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + shortDesc = """CAC CBS-QB3 calc 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_CsS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC """, ) @@ -6342,18 +5020,11 @@ index = 315, label = "C6H13S <=> C6H13S-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0564, 's^-1'), - n = 3.28, - Ea = (24.7274, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0564,'s^-1'), n=3.28, Ea=(24.7274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + shortDesc = """CAC CBS-QB3 calc 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_SSSS_CsCsS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC """, ) @@ -6362,18 +5033,11 @@ index = 316, label = "C5H11S-3 <=> C5H11S-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.58e-05, 's^-1'), - n = 4.5, - Ea = (49.9151, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.58e-05,'s^-1'), n=4.5, Ea=(49.9151,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + shortDesc = """CAC CBS-QB3 calc 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeS """, ) @@ -6382,18 +5046,11 @@ index = 317, label = "C6H13S-3 <=> C6H13S-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1016, 's^-1'), - n = 3.24, - Ea = (29.037, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.1016,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + shortDesc = """CAC CBS-QB3 calc 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeS """, ) @@ -6402,18 +5059,11 @@ index = 318, label = "CH3OS <=> CH3OS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.99e+11, 's^-1'), - n = 0.26, - Ea = (66.9022, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.99e+11,'s^-1'), n=0.26, Ea=(66.9022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + shortDesc = """CAC CBS-QB3 calc 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS;O_rad_out;S_H_out """, ) @@ -6422,18 +5072,11 @@ index = 319, label = "C3H7O-3 <=> C3H7O-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.71, 's^-1'), - n = 3.021, - Ea = (105.562, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 5, - shortDesc = u"""RQCISD(T)/CBS""", + shortDesc = """RQCISD(T)/CBS""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;O_H_out """, ) @@ -6442,18 +5085,11 @@ index = 320, label = "C4H7S <=> C4H7S-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.61e+11, 's^-1'), - n = 0.22, - Ea = (88.2824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1550, 'K'), - ), + kinetics = Arrhenius(A=(7.61e+11,'s^-1'), n=0.22, Ea=(88.2824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1550,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 calc, HO approx""", + shortDesc = """CAC CBS-QB3 calc, HO approx""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SDS;C_rad_out_H/NonDeC;S_H_out """, ) @@ -6462,18 +5098,11 @@ index = 321, label = "C4H9O-5 <=> C4H9O-6", degeneracy = 3.0, - kinetics = Arrhenius( - A = (83700, 's^-1'), - n = 1.97, - Ea = (96.6504, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(83700,'s^-1'), n=1.97, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 5, - shortDesc = u"""RQCISD(T)/CBS""", + shortDesc = """RQCISD(T)/CBS""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out_2H """, ) @@ -6482,18 +5111,11 @@ index = 322, label = "C2H5O <=> C2H5O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4500, 's^-1'), - n = 2.62, - Ea = (129.286, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4500,'s^-1'), n=2.62, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 5, - shortDesc = u"""RQCISD(T)/CBS""", + shortDesc = """RQCISD(T)/CBS""", longDesc = -u""" +""" Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;O_H_out """, ) @@ -6502,18 +5124,11 @@ index = 323, label = "C4H9O-2 <=> C4H9O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2960, 's^-1'), - n = 2.11, - Ea = (84.0984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2960,'s^-1'), n=2.11, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 5, - shortDesc = u"""RQCISD(T)/CBS""", + shortDesc = """RQCISD(T)/CBS""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;C_rad_out_H/NonDeC;O_H_out """, ) @@ -6522,18 +5137,11 @@ index = 324, label = "C4H9O-6 <=> C4H9O-5", degeneracy = 2.0, - kinetics = Arrhenius( - A = (304, 's^-1'), - n = 2.77, - Ea = (62.3834, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(304,'s^-1'), n=2.77, Ea=(62.3834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 5, - shortDesc = u"""RQCISD(T)/CBS""", + shortDesc = """RQCISD(T)/CBS""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeO """, ) @@ -6542,18 +5150,11 @@ index = 325, label = "C3H7O-5 <=> C3H7O-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (153000, 's^-1'), - n = 2.26, - Ea = (88.9937, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(153000,'s^-1'), n=2.26, Ea=(88.9937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 5, - shortDesc = u"""RQCISD(T)/CBS""", + shortDesc = """RQCISD(T)/CBS""", longDesc = -u""" +""" Converted to training reaction from rate rule: R2H_S;O_rad_out;Cs_H_out_H/(NonDeC/Cs) """, ) @@ -6562,18 +5163,11 @@ index = 326, label = "C4H9O <=> C4H9O-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (210000, 's^-1'), - n = 1.76, - Ea = (53.8899, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(210000,'s^-1'), n=1.76, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 5, - shortDesc = u"""RQCISD(T)/CBS""", + shortDesc = """RQCISD(T)/CBS""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC """, ) @@ -6582,18 +5176,11 @@ index = 327, label = "C4H9O-7 <=> C4H9O-8", degeneracy = 2.0, - kinetics = Arrhenius( - A = (18000, 's^-1'), - n = 2.287, - Ea = (84.6842, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(18000,'s^-1'), n=2.287, Ea=(84.6842,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""Obtained by reversing rate rule 1006""", + shortDesc = """Obtained by reversing rate rule 1006""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS;O_rad_out;Cs_H_out_H/(NonDeC/Cs) """, ) @@ -6602,18 +5189,11 @@ index = 328, label = "CCC[CH2]-1 <=> C4H9-5", degeneracy = 1.0, - kinetics = Arrhenius( - A = (150000, 's^-1'), - n = 2.15, - Ea = (135.478, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(150000,'s^-1'), n=2.15, Ea=(135.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""Obtained by reversing rate rule 1010""", + shortDesc = """Obtained by reversing rate rule 1010""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) @@ -6624,18 +5204,11 @@ index = 329, label = "C:CCCC[CH2] <=> C6H11-23", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000226, 's^-1'), - n = 4.37, - Ea = (33.723, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(0.000226,'s^-1'), n=4.37, Ea=(33.723,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + shortDesc = """A. G. Vandeputte BMK/cbsb7 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;C_rad_out_2H;Cs_H_out_H/OneDe """, ) @@ -6644,18 +5217,11 @@ index = 330, label = "C:CCCCC[CH2] <=> C7H13-17", degeneracy = 2.0, - kinetics = Arrhenius( - A = (92.2, 's^-1'), - n = 3.21, - Ea = (27.3215, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(92.2,'s^-1'), n=3.21, Ea=(27.3215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + shortDesc = """A. G. Vandeputte BMK/cbsb7 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_SSSS;C_rad_out_2H;Cs_H_out_H/OneDe """, ) @@ -6664,18 +5230,11 @@ index = 331, label = "C:CCCC:C[CH2] <=> C7H11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4800, 's^-1'), - n = 2.15, - Ea = (92.4664, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(4800,'s^-1'), n=2.15, Ea=(92.4664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 1D-HR""", + shortDesc = """A. G. Vandeputte BMK/cbsb7 1D-HR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R5H_SMSS;C_rad_out_2H;Cs_H_out_H/Cd """, ) @@ -6684,18 +5243,11 @@ index = 332, label = "C7H13-18 <=> C7H13-19", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.502, 's^-1'), - n = 3.86, - Ea = (41.6308, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(0.502,'s^-1'), n=3.86, Ea=(41.6308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + shortDesc = """A. G. Vandeputte BMK/cbsb7 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe """, ) @@ -6704,18 +5256,11 @@ index = 333, label = "C:CCCCCC[CH2] <=> C8H15-7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (92.2, 's^-1'), - n = 3.21, - Ea = (27.3215, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(92.2,'s^-1'), n=3.21, Ea=(27.3215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + shortDesc = """A. G. Vandeputte BMK/cbsb7 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/OneDe """, ) @@ -6724,18 +5269,11 @@ index = 334, label = "C7H13-20 <=> C7H13-21", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2e+10, 's^-1'), - n = 0, - Ea = (418.4, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""estimate""", + shortDesc = """estimate""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs) """, ) @@ -6744,18 +5282,11 @@ index = 335, label = "CCCCCC[CH2]-1 <=> C7H15", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.36e+10, 's^-1'), - n = -0.66, - Ea = (59.7475, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.36e+10,'s^-1'), n=-0.66, Ea=(59.7475,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R6H_SSSSS;C_rad_out_single;Cs_H_out_1H @@ -6766,18 +5297,11 @@ index = 336, label = "C3H5O2 <=> C3H5O2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.32e+07, 's^-1'), - n = 1.69, - Ea = (159.41, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.32e+07,'s^-1'), n=1.69, Ea=(159.41,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + shortDesc = """A. G. Vandeputte BMK/cbsb7 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/Cd """, ) @@ -6786,18 +5310,11 @@ index = 337, label = "C3H5O2-3 <=> C3H5O2-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (274, 's^-1'), - n = 3.09, - Ea = (145.603, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(274,'s^-1'), n=3.09, Ea=(145.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + shortDesc = """A. G. Vandeputte BMK/cbsb7 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC """, ) @@ -6806,18 +5323,11 @@ index = 338, label = "C3H7O-7 <=> C3H7O-8", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.4e-16, 's^-1'), - n = 7.98, - Ea = (104.6, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.4e-16,'s^-1'), n=7.98, Ea=(104.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + shortDesc = """SSM CBS-QB3 with 1-dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/O) """, ) @@ -6826,18 +5336,11 @@ index = 339, label = "C3H7O-9 <=> C3H7O-10", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.3e-15, 's^-1'), - n = 8.11, - Ea = (117.152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(8.3e-15,'s^-1'), n=8.11, Ea=(117.152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + shortDesc = """SSM CBS-QB3 with 1-dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeO """, ) @@ -6846,18 +5349,11 @@ index = 340, label = "C3H7O-2 <=> C3H7O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.6e-09, 's^-1'), - n = 5.55, - Ea = (83.68, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + shortDesc = """SSM CBS-QB3 with 1-dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R4H_SSS;C_rad_out_2H;O_H_out """, ) @@ -6866,18 +5362,11 @@ index = 341, label = "C3H7O-11 <=> C3H7O-12", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.4e-20, 's^-1'), - n = 9.13, - Ea = (108.784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + shortDesc = """SSM CBS-QB3 with 1-dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO """, ) @@ -6886,18 +5375,11 @@ index = 342, label = "C3H7O-12 <=> C3H7O-11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.4e-19, 's^-1'), - n = 8.84, - Ea = (125.52, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(9.4e-19,'s^-1'), n=8.84, Ea=(125.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + shortDesc = """SSM CBS-QB3 with 1-dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/NonDeC """, ) @@ -6906,18 +5388,11 @@ index = 343, label = "C3H7O-10 <=> C3H7O-9", degeneracy = 3.0, - kinetics = Arrhenius( - A = (6e-15, 's^-1'), - n = 8.23, - Ea = (142.674, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6e-15,'s^-1'), n=8.23, Ea=(142.674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + shortDesc = """SSM CBS-QB3 with 1-dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeO;Cs_H_out_2H """, ) @@ -6926,18 +5401,11 @@ index = 344, label = "C4H9O-9 <=> C4H9O-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7e-08, 's^-1'), - n = 6.3, - Ea = (82.634, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(7e-08,'s^-1'), n=6.3, Ea=(82.634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + shortDesc = """SSM CBS-QB3 with 1-dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R3H_SS;O_rad_out;Cs_H_out_Cs2 """, ) @@ -6946,18 +5414,11 @@ index = 345, label = "CH3O <=> CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (25600, 's^-1'), - n = 2.36, - Ea = (138.49, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(25600,'s^-1'), n=2.36, Ea=(138.49,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", + shortDesc = """Aaron BMK/cbsb7 with 1-dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;O_H_out """, ) @@ -6966,18 +5427,11 @@ index = 346, label = "C2H5O-3 <=> C2H5O-4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.41e+13, 's^-1', '+|-', 2), - n = 0, - Ea = (188.28, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.41e+13,'s^-1','+|-',2), n=0, Ea=(188.28,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + shortDesc = """ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", longDesc = -u""" +""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 @@ -6989,18 +5443,11 @@ index = 347, label = "C2H5O-4 <=> C2H5O-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.7e+13, 's^-1', '+|-', 2), - n = -0.1, - Ea = (158.364, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (1800, 'K'), - ), + kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K')), rank = 6, - shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + shortDesc = """ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", longDesc = -u""" +""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 @@ -7012,18 +5459,11 @@ index = 348, label = "C2H5O-2 <=> C2H5O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.3e+14, 's^-1', '+|-', 2), - n = -0.27, - Ea = (113.972, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (1800, 'K'), - ), + kinetics = Arrhenius(A=(4.3e+14,'s^-1','+|-',2), n=-0.27, Ea=(113.972,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K')), rank = 6, - shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + shortDesc = """ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", longDesc = -u""" +""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 @@ -7035,18 +5475,11 @@ index = 349, label = "C7H11-2 <=> C7H11-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.52e+08, 's^-1'), - n = 1.11, - Ea = (87.4456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.52e+08,'s^-1'), n=1.11, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2d,d,p)""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2d,d,p)""", longDesc = -u""" +""" BMK/6-311G(2d,d,p) TST Eckart, no HR. calculated for cycC5H5-CH2 -> cycC5H4-CH3 Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_CdCd @@ -7054,21 +5487,14 @@ ) entry( - index = 351, + index = 350, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.48e+08, 's^-1'), - n = 1.62, - Ea = (162.172, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.48e+08,'s^-1'), n=1.62, Ea=(162.172,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 @@ -7081,21 +5507,14 @@ ) entry( - index = 352, + index = 351, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.39e+09, 's^-1'), - n = 0.98, - Ea = (141.252, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.39e+09,'s^-1'), n=0.98, Ea=(141.252,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 @@ -7108,21 +5527,14 @@ ) entry( - index = 353, + index = 352, label = "CCC[CH2]-2 <=> CCC[CH2]-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.54e+09, 's^-1'), - n = 0.35, - Ea = (82.6758, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.54e+09,'s^-1'), n=0.35, Ea=(82.6758,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 @@ -7135,21 +5547,14 @@ ) entry( - index = 354, + index = 353, label = "CCCC[CH2]-2 <=> CCCC[CH2]-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.28e+11, 's^-1'), - n = -1.05, - Ea = (49.2038, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.28e+11,'s^-1'), n=-1.05, Ea=(49.2038,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 @@ -7162,21 +5567,14 @@ ) entry( - index = 355, + index = 354, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.45e+09, 's^-1'), - n = 1.12, - Ea = (161.921, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.45e+09,'s^-1'), n=1.12, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7186,21 +5584,14 @@ ) entry( - index = 356, + index = 355, label = "C6H13-6 <=> C6H13-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.28e+10, 's^-1'), - n = 0.97, - Ea = (161.084, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.28e+10,'s^-1'), n=0.97, Ea=(161.084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7210,21 +5601,14 @@ ) entry( - index = 357, + index = 356, label = "C4H9-6 <=> C4H9-6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.38e+09, 's^-1'), - n = 0.88, - Ea = (158.992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.38e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7234,21 +5618,14 @@ ) entry( - index = 358, + index = 357, label = "C2H3 <=> C2H3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.28e+10, 's^-1'), - n = 0.86, - Ea = (191.209, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7.28e+10,'s^-1'), n=0.86, Ea=(191.209,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7258,21 +5635,14 @@ ) entry( - index = 359, + index = 358, label = "C4H7-10 <=> C4H7-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.94e+11, 's^-1'), - n = 0.69, - Ea = (186.606, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.94e+11,'s^-1'), n=0.69, Ea=(186.606,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7282,21 +5652,14 @@ ) entry( - index = 360, + index = 359, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.25e+11, 's^-1'), - n = 0.6, - Ea = (184.096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.25e+11,'s^-1'), n=0.6, Ea=(184.096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7306,21 +5669,14 @@ ) entry( - index = 361, + index = 360, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.72e+12, 's^-1'), - n = 0.37, - Ea = (174.054, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.72e+12,'s^-1'), n=0.37, Ea=(174.054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7330,21 +5686,14 @@ ) entry( - index = 362, + index = 361, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.69e+11, 's^-1'), - n = 0.51, - Ea = (181.167, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.69e+11,'s^-1'), n=0.51, Ea=(181.167,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7354,21 +5703,14 @@ ) entry( - index = 363, + index = 362, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.56e+12, 's^-1'), - n = 0.24, - Ea = (163.176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.56e+12,'s^-1'), n=0.24, Ea=(163.176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7378,21 +5720,14 @@ ) entry( - index = 364, + index = 363, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.49e+10, 's^-1'), - n = 0.79, - Ea = (178.238, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.49e+10,'s^-1'), n=0.79, Ea=(178.238,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7402,21 +5737,14 @@ ) entry( - index = 365, + index = 364, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.71e+11, 's^-1'), - n = 0.61, - Ea = (175.31, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.71e+11,'s^-1'), n=0.61, Ea=(175.31,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7426,21 +5754,14 @@ ) entry( - index = 366, + index = 365, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.72e+12, 's^-1'), - n = 0.26, - Ea = (164.013, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.72e+12,'s^-1'), n=0.26, Ea=(164.013,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7450,21 +5771,14 @@ ) entry( - index = 367, + index = 366, label = "C[CH2] <=> C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.88e+11, 's^-1'), - n = 0.51, - Ea = (174.473, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.88e+11,'s^-1'), n=0.51, Ea=(174.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7474,21 +5788,14 @@ ) entry( - index = 368, + index = 367, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.76e+08, 's^-1'), - n = 1.17, - Ea = (153.553, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.76e+08,'s^-1'), n=1.17, Ea=(153.553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7498,21 +5805,14 @@ ) entry( - index = 369, + index = 368, label = "C5H11-7 <=> C5H11-7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.5e+08, 's^-1'), - n = 1.01, - Ea = (152.298, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.5e+08,'s^-1'), n=1.01, Ea=(152.298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7522,21 +5822,14 @@ ) entry( - index = 370, + index = 369, label = "C7H15-2 <=> C7H15-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.78e+08, 's^-1'), - n = 1, - Ea = (147.695, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.78e+08,'s^-1'), n=1, Ea=(147.695,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7546,21 +5839,14 @@ ) entry( - index = 371, + index = 370, label = "C:C(C)[CH2] <=> C:C(C)[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.93e+09, 's^-1'), - n = 1.26, - Ea = (221.334, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.93e+09,'s^-1'), n=1.26, Ea=(221.334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7570,21 +5856,14 @@ ) entry( - index = 372, + index = 371, label = "C6H11-24 <=> C6H11-24", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.21e+10, 's^-1'), - n = 0.91, - Ea = (205.016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.21e+10,'s^-1'), n=0.91, Ea=(205.016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7594,21 +5873,14 @@ ) entry( - index = 373, + index = 372, label = "C8H15-8 <=> C8H15-8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.76e+09, 's^-1'), - n = 1.18, - Ea = (183.259, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.76e+09,'s^-1'), n=1.18, Ea=(183.259,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7618,21 +5890,14 @@ ) entry( - index = 374, + index = 373, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.62e+10, 's^-1'), - n = 0.69, - Ea = (146.858, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.62e+10,'s^-1'), n=0.69, Ea=(146.858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7642,21 +5907,14 @@ ) entry( - index = 375, + index = 374, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.04e+10, 's^-1'), - n = 0.71, - Ea = (146.022, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.04e+10,'s^-1'), n=0.71, Ea=(146.022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7666,21 +5924,14 @@ ) entry( - index = 376, + index = 375, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.16e+11, 's^-1'), - n = 0.26, - Ea = (140.164, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.16e+11,'s^-1'), n=0.26, Ea=(140.164,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7690,21 +5941,14 @@ ) entry( - index = 377, + index = 376, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.63e+08, 's^-1'), - n = 1.01, - Ea = (189.954, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.63e+08,'s^-1'), n=1.01, Ea=(189.954,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7714,21 +5958,14 @@ ) entry( - index = 378, + index = 377, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.26e+13, 's^-1'), - n = 0.26, - Ea = (134.306, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.26e+13,'s^-1'), n=0.26, Ea=(134.306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7738,21 +5975,14 @@ ) entry( - index = 379, + index = 378, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.68e+07, 's^-1'), - n = 1.42, - Ea = (193.719, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.68e+07,'s^-1'), n=1.42, Ea=(193.719,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7762,21 +5992,14 @@ ) entry( - index = 380, + index = 379, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.9e+10, 's^-1'), - n = 0.57, - Ea = (166.523, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.9e+10,'s^-1'), n=0.57, Ea=(166.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7786,21 +6009,14 @@ ) entry( - index = 381, + index = 380, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.43e+09, 's^-1'), - n = 0.93, - Ea = (160.247, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.43e+09,'s^-1'), n=0.93, Ea=(160.247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7810,21 +6026,14 @@ ) entry( - index = 382, + index = 381, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.9e+11, 's^-1'), - n = 0.27, - Ea = (158.574, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.9e+11,'s^-1'), n=0.27, Ea=(158.574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7834,21 +6043,14 @@ ) entry( - index = 383, + index = 382, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.59e+08, 's^-1'), - n = 1.2, - Ea = (166.105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.59e+08,'s^-1'), n=1.2, Ea=(166.105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7858,21 +6060,14 @@ ) entry( - index = 384, + index = 383, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.63e+12, 's^-1'), - n = -0.04, - Ea = (154.808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.63e+12,'s^-1'), n=-0.04, Ea=(154.808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7882,21 +6077,14 @@ ) entry( - index = 385, + index = 384, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.19e+07, 's^-1'), - n = 1.55, - Ea = (167.778, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.19e+07,'s^-1'), n=1.55, Ea=(167.778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7906,21 +6094,14 @@ ) entry( - index = 386, + index = 385, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.85e+10, 's^-1'), - n = 0.6, - Ea = (170.707, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.85e+10,'s^-1'), n=0.6, Ea=(170.707,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7930,21 +6111,14 @@ ) entry( - index = 387, + index = 386, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.25e+09, 's^-1'), - n = 0.99, - Ea = (145.603, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.25e+09,'s^-1'), n=0.99, Ea=(145.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7954,21 +6128,14 @@ ) entry( - index = 388, + index = 387, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.67e+11, 's^-1'), - n = 0.29, - Ea = (159.829, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.67e+11,'s^-1'), n=0.29, Ea=(159.829,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -7978,21 +6145,14 @@ ) entry( - index = 389, + index = 388, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.42e+08, 's^-1'), - n = 1.14, - Ea = (150.624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.42e+08,'s^-1'), n=1.14, Ea=(150.624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8002,21 +6162,14 @@ ) entry( - index = 390, + index = 389, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.42e+11, 's^-1'), - n = 0.12, - Ea = (156.482, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9.42e+11,'s^-1'), n=0.12, Ea=(156.482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8026,21 +6179,14 @@ ) entry( - index = 391, + index = 390, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.58e+06, 's^-1'), - n = 1.78, - Ea = (166.105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.58e+06,'s^-1'), n=1.78, Ea=(166.105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8050,21 +6196,14 @@ ) entry( - index = 392, + index = 391, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.64e+09, 's^-1'), - n = 0.84, - Ea = (27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.64e+09,'s^-1'), n=0.84, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8074,21 +6213,14 @@ ) entry( - index = 393, + index = 392, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.02e+10, 's^-1'), - n = 0.56, - Ea = (178.657, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.02e+10,'s^-1'), n=0.56, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8098,21 +6230,14 @@ ) entry( - index = 394, + index = 393, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.22e+11, 's^-1'), - n = 0.4, - Ea = (145.603, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.22e+11,'s^-1'), n=0.4, Ea=(145.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8122,21 +6247,14 @@ ) entry( - index = 395, + index = 394, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.34e+09, 's^-1'), - n = 0.81, - Ea = (182.422, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.34e+09,'s^-1'), n=0.81, Ea=(182.422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8146,21 +6264,14 @@ ) entry( - index = 396, + index = 395, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.72e+12, 's^-1'), - n = -0.04, - Ea = (139.746, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.72e+12,'s^-1'), n=-0.04, Ea=(139.746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8170,21 +6281,14 @@ ) entry( - index = 397, + index = 396, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.61e+08, 's^-1'), - n = 1.26, - Ea = (175.728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.61e+08,'s^-1'), n=1.26, Ea=(175.728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8194,21 +6298,14 @@ ) entry( - index = 398, + index = 397, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.78e+11, 's^-1'), - n = 0.29, - Ea = (227.191, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.78e+11,'s^-1'), n=0.29, Ea=(227.191,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8218,21 +6315,14 @@ ) entry( - index = 399, + index = 398, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.48e+10, 's^-1'), - n = 0.6, - Ea = (228.446, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.48e+10,'s^-1'), n=0.6, Ea=(228.446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8242,21 +6332,14 @@ ) entry( - index = 400, + index = 399, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.66e+12, 's^-1'), - n = 0, - Ea = (215.058, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.66e+12,'s^-1'), n=0, Ea=(215.058,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8266,21 +6349,14 @@ ) entry( - index = 401, + index = 400, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.55e+11, 's^-1'), - n = 0.37, - Ea = (216.313, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.55e+11,'s^-1'), n=0.37, Ea=(216.313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8290,21 +6366,14 @@ ) entry( - index = 402, + index = 401, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.36e+11, 's^-1'), - n = 0.46, - Ea = (197.485, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.36e+11,'s^-1'), n=0.46, Ea=(197.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8314,21 +6383,14 @@ ) entry( - index = 403, + index = 402, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.72e+09, 's^-1'), - n = 0.86, - Ea = (197.485, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.72e+09,'s^-1'), n=0.86, Ea=(197.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8338,21 +6400,14 @@ ) entry( - index = 404, + index = 403, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.1e+12, 's^-1'), - n = 0.23, - Ea = (185.77, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.1e+12,'s^-1'), n=0.23, Ea=(185.77,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8362,21 +6417,14 @@ ) entry( - index = 405, + index = 404, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.07e+10, 's^-1'), - n = 0.62, - Ea = (181.586, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.07e+10,'s^-1'), n=0.62, Ea=(181.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8386,21 +6434,14 @@ ) entry( - index = 406, + index = 405, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.84e+09, 's^-1'), - n = 1.05, - Ea = (171.962, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.84e+09,'s^-1'), n=1.05, Ea=(171.962,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8410,21 +6451,14 @@ ) entry( - index = 407, + index = 406, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.51e+09, 's^-1'), - n = 0.86, - Ea = (140.164, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.51e+09,'s^-1'), n=0.86, Ea=(140.164,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8434,21 +6468,14 @@ ) entry( - index = 408, + index = 407, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.04e+09, 's^-1'), - n = 0.74, - Ea = (162.339, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.04e+09,'s^-1'), n=0.74, Ea=(162.339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8458,21 +6485,14 @@ ) entry( - index = 409, + index = 408, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.95e+09, 's^-1'), - n = 0.88, - Ea = (146.858, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.95e+09,'s^-1'), n=0.88, Ea=(146.858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8482,21 +6502,14 @@ ) entry( - index = 410, + index = 409, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.44e+10, 's^-1'), - n = 0.74, - Ea = (156.9, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.44e+10,'s^-1'), n=0.74, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8506,21 +6519,14 @@ ) entry( - index = 411, + index = 410, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.85e+07, 's^-1'), - n = 1.46, - Ea = (152.298, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.85e+07,'s^-1'), n=1.46, Ea=(152.298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8530,21 +6536,14 @@ ) entry( - index = 412, + index = 411, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.28e+08, 's^-1'), - n = 1.07, - Ea = (170.289, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.28e+08,'s^-1'), n=1.07, Ea=(170.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8554,21 +6553,14 @@ ) entry( - index = 413, + index = 412, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.93e+10, 's^-1'), - n = 0.75, - Ea = (152.716, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.93e+10,'s^-1'), n=0.75, Ea=(152.716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8578,21 +6570,14 @@ ) entry( - index = 414, + index = 413, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.41e+09, 's^-1'), - n = 0.77, - Ea = (162.339, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.41e+09,'s^-1'), n=0.77, Ea=(162.339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8602,21 +6587,14 @@ ) entry( - index = 415, + index = 414, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.96e+09, 's^-1'), - n = 0.96, - Ea = (160.666, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.96e+09,'s^-1'), n=0.96, Ea=(160.666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8626,21 +6604,14 @@ ) entry( - index = 416, + index = 415, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.37e+10, 's^-1'), - n = 0.62, - Ea = (157.318, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.37e+10,'s^-1'), n=0.62, Ea=(157.318,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8650,21 +6621,14 @@ ) entry( - index = 417, + index = 416, label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.96e+07, 's^-1'), - n = 1.46, - Ea = (164.85, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.96e+07,'s^-1'), n=1.46, Ea=(164.85,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = """Sumathy B3LYP/CCPVDZ calculations""", longDesc = -u""" +""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) Degeneracy not recalculated @@ -8674,21 +6638,14 @@ ) entry( - index = 418, + index = 417, label = "CCCCC[CH2]-2 <=> CCCCC[CH2]-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (10500, 's^-1'), - n = 2.14, - Ea = (66.8185, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(10500,'s^-1'), n=2.14, Ea=(66.8185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + shortDesc = """A. G. Vandeputte BMK/cbsb7 HO""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe @@ -8696,21 +6653,14 @@ ) entry( - index = 419, + index = 418, label = "CC:C[CH2] <=> CC:C[CH2]", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+10, 's^-1'), - n = 0, - Ea = (418.4, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 11, - shortDesc = u"""estimate""", + shortDesc = """estimate""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R4H_SMS;Y_rad_out;XH_out @@ -8718,21 +6668,14 @@ ) entry( - index = 420, + index = 419, label = "CCCCC[CH2]-2 <=> CCCCC[CH2]-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.28e+11, 's^-1'), - n = -1.05, - Ea = (49.2038, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.28e+11,'s^-1'), n=-1.05, Ea=(49.2038,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: R6H_SSSSS;C_rad_out_single;Cs_H_out_2H @@ -8740,10 +6683,10 @@ ) entry( - index = 421, + index = 420, label = "C7H5 <=> C7H5-2", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.48e+12, 's^-1'), n=0.539, Ea=(83.31, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.48e+12,'s^-1'), n=0.539, Ea=(83.31,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8752,10 +6695,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8763,10 +6706,10 @@ ) entry( - index = 422, + index = 421, label = "C7H5-3 <=> C7H5-4", degeneracy = 2.0, - kinetics = Arrhenius(A=(5.87e+12, 's^-1'), n=0.286, Ea=(65.14, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.87e+12,'s^-1'), n=0.286, Ea=(65.14,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8775,10 +6718,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8786,10 +6729,10 @@ ) entry( - index = 423, + index = 422, label = "C7H5-5 <=> C7H5-6", degeneracy = 2.0, - kinetics = Arrhenius(A=(3.67e+12, 's^-1'), n=0.258, Ea=(64.77, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.67e+12,'s^-1'), n=0.258, Ea=(64.77,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8798,10 +6741,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8809,10 +6752,10 @@ ) entry( - index = 424, + index = 423, label = "C7H5-7 <=> C7H5-8", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.04e+11, 's^-1'), n=0.627, Ea=(58.66, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.04e+11,'s^-1'), n=0.627, Ea=(58.66,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8821,10 +6764,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8832,10 +6775,10 @@ ) entry( - index = 425, + index = 424, label = "C7H5-9 <=> C7H5-10", degeneracy = 2.0, - kinetics = Arrhenius(A=(9.66e+11, 's^-1'), n=0.441, Ea=(25.56, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(9.66e+11,'s^-1'), n=0.441, Ea=(25.56,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8844,10 +6787,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8855,10 +6798,10 @@ ) entry( - index = 426, + index = 425, label = "C7H5-2 <=> C7H5", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.11e+11, 's^-1'), n=0.576, Ea=(40.62, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.11e+11,'s^-1'), n=0.576, Ea=(40.62,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8867,10 +6810,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8878,10 +6821,10 @@ ) entry( - index = 427, + index = 426, label = "C7H5-4 <=> C7H5-3", degeneracy = 2.0, - kinetics = Arrhenius(A=(8.39e+11, 's^-1'), n=0.459, Ea=(26.24, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8.39e+11,'s^-1'), n=0.459, Ea=(26.24,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8890,10 +6833,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8901,10 +6844,10 @@ ) entry( - index = 428, + index = 427, label = "C7H5-6 <=> C7H5-5", degeneracy = 2.0, - kinetics = Arrhenius(A=(4.11e+11, 's^-1'), n=0.472, Ea=(25.95, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(4.11e+11,'s^-1'), n=0.472, Ea=(25.95,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8913,20 +6856,21 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. """, ) + entry( - index = 429, + index = 428, label = "C7H5-8 <=> C7H5-7", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.63e+12, 's^-1'), n=0.388, Ea=(94.61, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.63e+12,'s^-1'), n=0.388, Ea=(94.61,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8935,10 +6879,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8946,10 +6890,10 @@ ) entry( - index = 430, + index = 429, label = "C7H5-10 <=> C7H5-9", degeneracy = 2.0, - kinetics = Arrhenius(A=(8.48e+12, 's^-1'), n=0.239, Ea=(65.78, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8.48e+12,'s^-1'), n=0.239, Ea=(65.78,'kcal/mol'), T0=(1,'K')), reference = Article( authors = ['Gabriel da Silva', 'Adam J. Trevittb'], title = 'Chemically activated reactions on the C7H5 energy surface: propargyl+diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene', @@ -8958,10 +6902,10 @@ pages = '8940-8952', year = '2011', ), - referenceType = "theory", + referenceType = "theory", rank = 5, longDesc = -u""" +""" All species reported here are studied using the G3SX composite theoretical methodology. This method uses B3LYP/6-31G(2df,p) optimized geometries, vibrational frequencies and scaled zero point energies, with higher-level wavefunction theory calculations for accurate energies (along with empirical scaling corrections). 1D-Hinder rotor is considered. @@ -8969,13 +6913,13 @@ ) entry( - index = 431, + index = 430, label = "C6H5 <=> C6H5-2", degeneracy = 2.0, - kinetics = Arrhenius(A=(9.208e+12, 's^-1'), n=1.135, Ea=(109.513, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(9.208e+12,'s^-1'), n=1.135, Ea=(109.513,'kcal/mol'), T0=(1,'K')), rank = 5, longDesc = -u""" +""" Calculated by Jim at the CBS-QB3 level """, )