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hwpanghwpang
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Merge pull request #582 from ReactionMechanismGenerator/diels_alder_rxns
Diels alder rxns
2 parents fcbf792 + 53d0a08 commit 08044f4

5 files changed

Lines changed: 773 additions & 346 deletions

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‎input/kinetics/families/Diels_alder_addition/groups.py‎

Lines changed: 149 additions & 99 deletions
Original file line numberDiff line numberDiff line change
@@ -92,13 +92,13 @@
9292
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R",
9393
group =
9494
"""
95-
1 *4 Cd u0 r0 {2,S} {3,D}
96-
2 *5 Cd u0 {1,S} {4,D}
97-
3 *3 Cd u0 {1,D} {7,[S,D,T,B,Q]}
98-
4 *6 Cd u0 {2,D}
99-
5 *1 Cd u0 {6,[D,T]}
100-
6 *2 Cd u0 {5,[D,T]}
101-
7 C ux {3,[S,D,T,B,Q]}
95+
1 *4 Cd u0 r0 {2,S} {3,D}
96+
2 *5 Cd u0 {1,S} {4,D}
97+
3 *3 Cd u0 {1,D} {7,[S,D,T,B,Q]}
98+
4 *6 Cd u0 {2,D}
99+
5 *1 Cd u0 {6,[D,T]}
100+
6 *2 Cd u0 {5,[D,T]}
101+
7 R!H ux {3,[S,D,T,B,Q]}
102102
""",
103103
kinetics = None,
104104
)
@@ -122,7 +122,7 @@
122122

123123
entry(
124124
index = 6,
125-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
125+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
126126
group =
127127
"""
128128
1 *4 Cd u0 r0 {2,S} {3,D}
@@ -140,7 +140,7 @@
140140

141141
entry(
142142
index = 7,
143-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R",
143+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R",
144144
group =
145145
"""
146146
1 *4 Cd u0 r0 {2,S} {3,D}
@@ -177,7 +177,7 @@
177177

178178
entry(
179179
index = 9,
180-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
180+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
181181
group =
182182
"""
183183
1 *4 Cd u0 r0 {2,S} {3,D}
@@ -194,7 +194,7 @@
194194

195195
entry(
196196
index = 10,
197-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R",
197+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R",
198198
group =
199199
"""
200200
1 *4 Cd u0 r0 {2,S} {3,D}
@@ -212,178 +212,225 @@
212212

213213
entry(
214214
index = 11,
215-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R",
215+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-4Cd-R",
216216
group =
217217
"""
218-
1 *4 Cd u0 r0 {2,S} {3,D}
219-
2 *5 Cd u0 {1,S} {4,D}
220-
3 *3 Cd u0 {1,D}
221-
4 *6 Cd u0 {2,D}
222-
5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B,Q]}
223-
6 *2 Cd u0 {5,[D,T]}
224-
7 C ux {5,[S,D,T,B,Q]}
218+
1 *4 Cd u0 r0 {2,S} {3,D}
219+
2 *5 Cd u0 {1,S} {4,D}
220+
3 *3 Cd u0 {1,D} {7,[S,D,T,B,Q]}
221+
4 *6 Cd u0 {2,D} {8,[S,D,T,B,Q]}
222+
5 *1 Cd u0 {6,[D,T]}
223+
6 *2 Cd u0 {5,[D,T]}
224+
7 R!H ux {3,[S,D,T,B,Q]}
225+
8 R!H ux {4,[S,D,T,B,Q]}
225226
""",
226227
kinetics = None,
227228
)
228229

229230
entry(
230231
index = 12,
231-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
232+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R",
232233
group =
233234
"""
234-
1 *4 Cd u0 r0 {2,S} {3,D}
235+
1 *4 Cd u0 r0 {2,S} {3,D} {7,S}
235236
2 *5 Cd u0 {1,S} {4,D}
236237
3 *3 Cd u0 {1,D}
237238
4 *6 Cd u0 {2,D}
238-
5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B,Q]}
239-
6 *2 Cd u0 {5,[D,T]} {8,S}
240-
7 C ux {5,[S,D,T,B,Q]}
241-
8 C u0 {6,S}
239+
5 *1 Cd u0 {6,D}
240+
6 *2 Cd u0 {5,D}
241+
7 C u0 {1,S}
242242
""",
243243
kinetics = None,
244244
)
245245

246246
entry(
247247
index = 13,
248-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R",
248+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
249249
group =
250250
"""
251-
1 *4 Cd u0 r0 {2,S} {3,D}
252-
2 *5 Cd u0 {1,S} {4,D}
253-
3 *3 Cd u0 {1,D}
254-
4 *6 Cd u0 {2,D}
255-
5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B,Q]}
256-
6 *2 Cd u0 {5,[D,T]} {8,S}
257-
7 C ux {5,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
258-
8 C u0 r0 {6,S}
259-
9 R!H ux {7,[S,D,T,B,Q]}
251+
1 *4 Cd u0 r0 {2,S} {3,D} {7,S}
252+
2 *5 Cd u0 r0 {1,S} {4,D}
253+
3 *3 Cd u0 r0 {1,D}
254+
4 *6 Cd u0 r0 {2,D}
255+
5 *1 Cd u0 r0 {6,D}
256+
6 *2 Cd u0 r0 {5,D} {8,[S,D,T,B,Q]}
257+
7 C u0 r0 {1,S}
258+
8 R!H ux {6,[S,D,T,B,Q]}
260259
""",
261260
kinetics = None,
262261
)
263262

264263
entry(
265264
index = 14,
266-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R",
265+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
267266
group =
268267
"""
269-
1 *4 Cd u0 r0 {2,S} {3,D}
270-
2 *5 Cd u0 {1,S} {4,D} {8,[S,D,T,B,Q]}
271-
3 *3 Cd u0 {1,D}
272-
4 *6 Cd u0 {2,D}
273-
5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B,Q]}
274-
6 *2 Cd u0 {5,[D,T]}
275-
7 C ux {5,[S,D,T,B,Q]}
276-
8 R!H ux {2,[S,D,T,B,Q]}
268+
1 *4 Cd u0 r0 {2,S} {3,D}
269+
2 *5 Cd u0 {1,S} {4,D}
270+
3 *3 Cd u0 {1,D}
271+
4 *6 Cd u0 {2,D}
272+
5 *1 Cd u0 {6,[D,T]}
273+
6 *2 Cd u0 {5,[D,T]} {7,[S,D,T,B,Q]}
274+
7 C ux {6,[S,D,T,B,Q]}
277275
""",
278276
kinetics = None,
279277
)
280278

281279
entry(
282280
index = 15,
283-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R",
281+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-5Cd-R",
282+
group =
283+
"""
284+
1 *4 Cd u0 r0 {2,S} {3,D}
285+
2 *5 Cd u0 {1,S} {4,D}
286+
3 *3 Cd u0 {1,D}
287+
4 *6 Cd u0 {2,D}
288+
5 *1 Cd u0 {6,[D,T]} {8,S}
289+
6 *2 Cd u0 {5,[D,T]} {7,[S,D,T,B,Q]}
290+
7 C ux {6,[S,D,T,B,Q]}
291+
8 C u0 {5,S}
292+
""",
293+
kinetics = None,
294+
)
295+
296+
entry(
297+
index = 16,
298+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-5Cd-R_Ext-7R!H-R",
284299
group =
285300
"""
286301
1 *4 Cd u0 r0 {2,S} {3,D}
287-
2 *5 Cd u0 {1,S} {4,D} {7,[S,D,T,B,Q]}
302+
2 *5 Cd u0 {1,S} {4,D}
288303
3 *3 Cd u0 {1,D}
289304
4 *6 Cd u0 {2,D}
290-
5 *1 Cd u0 {6,[D,T]}
291-
6 *2 Cd u0 {5,[D,T]}
292-
7 R!H ux {2,[S,D,T,B,Q]}
305+
5 *1 Cd u0 {6,[D,T]} {8,S}
306+
6 *2 Cd u0 {5,[D,T]} {7,[S,D,T,B,Q]}
307+
7 C ux {6,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
308+
8 C u0 r0 {5,S}
309+
9 R!H ux {7,[S,D,T,B,Q]}
293310
""",
294311
kinetics = None,
295312
)
296313

297314
entry(
298-
index = 16,
299-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R",
315+
index = 17,
316+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R",
300317
group =
301318
"""
302-
1 *4 Cd u0 r0 {2,S} {3,D} {7,S}
303-
2 *5 Cd u0 {1,S} {4,D}
319+
1 *4 Cd u0 r0 {2,S} {3,D}
320+
2 *5 Cd u0 {1,S} {4,D} {7,S}
304321
3 *3 Cd u0 {1,D}
305322
4 *6 Cd u0 {2,D}
306323
5 *1 Cd u0 {6,D}
307324
6 *2 Cd u0 {5,D}
308-
7 C u0 {1,S}
325+
7 C u0 {2,S}
309326
""",
310327
kinetics = None,
311328
)
312329

313330
entry(
314-
index = 17,
315-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
331+
index = 18,
332+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R_Ext-5Cd-R",
316333
group =
317334
"""
318-
1 *4 Cd u0 r0 {2,S} {3,D} {7,S}
319-
2 *5 Cd u0 r0 {1,S} {4,D}
335+
1 *4 Cd u0 r0 {2,S} {3,D}
336+
2 *5 Cd u0 r0 {1,S} {4,D} {7,S}
320337
3 *3 Cd u0 r0 {1,D}
321338
4 *6 Cd u0 r0 {2,D}
322-
5 *1 Cd u0 r0 {6,D}
323-
6 *2 Cd u0 r0 {5,D} {8,[S,D,T,B,Q]}
324-
7 C u0 r0 {1,S}
325-
8 R!H ux {6,[S,D,T,B,Q]}
339+
5 *1 Cd u0 r0 {6,D} {8,[S,D,T,B,Q]}
340+
6 *2 Cd u0 r0 {5,D}
341+
7 C u0 r0 {2,S}
342+
8 R!H ux {5,[S,D,T,B,Q]}
326343
""",
327344
kinetics = None,
328345
)
329346

330347
entry(
331-
index = 18,
332-
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R",
348+
index = 19,
349+
label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R",
333350
group =
334351
"""
335352
1 *4 Cd u0 r0 {2,S} {3,D}
336353
2 *5 Cd u0 {1,S} {4,D}
337354
3 *3 Cd u0 {1,D}
338355
4 *6 Cd u0 {2,D}
339-
5 *1 Cd u0 {6,[D,T]}
340-
6 *2 Cd u0 {5,[D,T]} {7,[S,D,T,B,Q]}
341-
7 R!H ux {6,[S,D,T,B,Q]}
356+
5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B,Q]}
357+
6 *2 Cd u0 {5,[D,T]}
358+
7 R!H ux {5,[S,D,T,B,Q]}
342359
""",
343360
kinetics = None,
344361
)
345362

346363
entry(
347-
index = 19,
364+
index = 20,
348365
label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd",
349366
group =
350367
"""
351-
1 *4 Cd u0 {2,S} {3,D}
352-
2 *5 Cd u0 {1,S} {4,D}
353-
3 *3 Cd u0 {1,D}
354-
4 *6 Cd u0 {2,D}
355-
5 *1 [N5tc,CO,S6t,N5dc,S6d,S2d,S6td,S4t,N3d,CS,S4d,Cdd,S6tt,N3t,O2d,Ct] u0 {6,[D,T]}
356-
6 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]}
368+
1 *4 Cd u0 {2,S} {3,D}
369+
2 *5 Cd u0 {1,S} {4,D}
370+
3 *3 Cd u0 {1,D}
371+
4 *6 Cd u0 {2,D}
372+
5 *1 [CS,S6t,N5dc,S6d,Cdd,S2d,N3d,S4t,S6td,S4d,N3t,S6tt,Ct,O2d,N5tc,CO] u0 {6,[D,T]}
373+
6 *2 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]}
357374
""",
358375
kinetics = None,
359376
)
360377

361378
entry(
362-
index = 20,
379+
index = 21,
363380
label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct",
364381
group =
365382
"""
366-
1 *4 Cd u0 r0 {2,S} {3,D}
367-
2 *5 Cd u0 r0 {1,S} {4,D}
368-
3 *3 Cd u0 r0 {1,D}
369-
4 *6 Cd u0 r0 {2,D}
370-
5 *1 Ct u0 {6,[D,T]}
371-
6 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]}
383+
1 *4 Cd u0 r0 {2,S} {3,D}
384+
2 *5 Cd u0 r0 {1,S} {4,D}
385+
3 *3 Cd u0 r0 {1,D}
386+
4 *6 Cd u0 r0 {2,D}
387+
5 *1 Ct u0 {6,[D,T]}
388+
6 *2 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]}
372389
""",
373390
kinetics = None,
374391
)
375392

376393
entry(
377-
index = 21,
394+
index = 22,
378395
label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct",
379396
group =
380397
"""
381-
1 *4 Cd u0 r0 {2,S} {3,D}
382-
2 *5 Cd u0 r0 {1,S} {4,D}
383-
3 *3 Cd u0 r0 {1,D}
384-
4 *6 Cd u0 r0 {2,D}
385-
5 *1 Cdd u0 {6,[D,T]}
386-
6 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]}
398+
1 *4 Cd u0 {2,S} {3,D}
399+
2 *5 Cd u0 {1,S} {4,D}
400+
3 *3 Cd u0 {1,D}
401+
4 *6 Cd u0 {2,D}
402+
5 *1 [Cdd,CO] u0 {6,D}
403+
6 *2 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,D}
404+
""",
405+
kinetics = None,
406+
)
407+
408+
entry(
409+
index = 23,
410+
label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct_5COCdd->Cdd",
411+
group =
412+
"""
413+
1 *4 Cd u0 {2,S} {3,D}
414+
2 *5 Cd u0 {1,S} {4,D}
415+
3 *3 Cd u0 {1,D}
416+
4 *6 Cd u0 {2,D}
417+
5 *1 Cdd u0 r0 {6,D}
418+
6 *2 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 r0 {5,D}
419+
""",
420+
kinetics = None,
421+
)
422+
423+
entry(
424+
index = 24,
425+
label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct_N-5COCdd->Cdd",
426+
group =
427+
"""
428+
1 *4 Cd u0 {2,S} {3,D}
429+
2 *5 Cd u0 {1,S} {4,D}
430+
3 *3 Cd u0 {1,D}
431+
4 *6 Cd u0 {2,D}
432+
5 *1 CO u0 r0 {6,D}
433+
6 *2 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 r0 {5,D}
387434
""",
388435
kinetics = None,
389436
)
@@ -396,22 +443,25 @@
396443
L3: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing
397444
L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R
398445
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R
399-
L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
400-
L7: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R
446+
L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
447+
L7: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R
401448
L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-8R!H-R
402-
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
403-
L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R
404-
L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R
405-
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
406-
L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R
407-
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R
408-
L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R
449+
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
450+
L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R
451+
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-4Cd-R
409452
L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R
410-
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
411-
L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
453+
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
454+
L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R
455+
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-5Cd-R
456+
L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-5Cd-R_Ext-7R!H-R
457+
L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R
458+
L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R_Ext-5Cd-R
459+
L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R
412460
L2: Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd
413461
L3: Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct
414462
L3: Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct
463+
L4: Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct_5COCdd->Cdd
464+
L4: Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct_N-5COCdd->Cdd
415465
"""
416466
)
417467

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