fails = 
[
     # ['CCCCC[CH],CCCCCC', 'C'],
     # ['CCCCCCCCCCCC', '[CH3],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.CH4/AAPQRXZQGWEZRG/0_0/2_1/UHFFFAOYSA-N/C12H26.CH3/MCJAOFSAPTXBFZ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cEEpVdsSGxhhs/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', 'C'],
     # ['CCCCCCCCCCCC', '[CH3],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.CH4/ASBPETKXDGXHAS/0_0/2_1/UHFFFAOYSA-N/C12H26.CH3/MCJAOFSAPTXBFZ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cv1-61MHEMSfZ/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'C'],
     # ['CCCCCCCCCCCC', '[CH3],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.CH4/KSCULZODTJBOEZ/0_0/2_1/UHFFFAOYSA-N/C12H26.CH3/MCJAOFSAPTXBFZ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cbT4DlftL-FC9/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/DFAXIAFEKRBNIW/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cbhxR_Bp4YbEY/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/DFAXIAFEKRBNIW/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cbhxR_Bp4YbEY/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/FWGAWEOTTFYPIM/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c7owVu4hCz_Ep/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/FWGAWEOTTFYPIM/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c7owVu4hCz_Ep/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/JKOFUMWGLWUETI/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c4W1Li4w-J_Vx/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/NEZIQCLFGSOSAH/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cJBgSyjmU-40a/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/NEZIQCLFGSOSAH/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cJBgSyjmU-40a/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/NSAMIFBPMFLPEM/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cnQ2HALtswwC3/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/NSAMIFBPMFLPEM/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cnQ2HALtswwC3/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/TYZYUZRJZLYPEP/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/ccON58LktrVnR/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/TYZYUZRJZLYPEP/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/ccON58LktrVnR/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/JZABJFVQNVCYCP/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cpsJxRvcMYbWx/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/JZABJFVQNVCYCP/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cpsJxRvcMYbWx/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/KBMXFRTXJGGTRG/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cyGqMyUukXJ6l/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/KBMXFRTXJGGTRG/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cyGqMyUukXJ6l/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/NDSPOJVKMHAPTB/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c8zSWDOCl0hm_/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/NDSPOJVKMHAPTB/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c8zSWDOCl0hm_/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/SFTZGZQDEREJJO/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c9FBlL6kkqK3V/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/SFTZGZQDEREJJO/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c9FBlL6kkqK3V/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/UORSQPCPDMZTCN/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cGEXoZq29H0gB/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/UORSQPCPDMZTCN/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cGEXoZq29H0gB/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/VDSUOIBCWUGMNU/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cy6vEe74Z9CBy/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/VDSUOIBCWUGMNU/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cy6vEe74Z9CBy/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/GWVXNSKTIQAPQO/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cneJ2NQ-cTnuE/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/GWVXNSKTIQAPQO/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cneJ2NQ-cTnuE/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/JZBIBIGCWXLSQH/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cwb20yYV-Pp8-/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/JZBIBIGCWXLSQH/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cwb20yYV-Pp8-/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/NQXKNKRBJSJHEQ/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c2RCxthTKKduT/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/ZHXAUVOLZVRYDK/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cykSF6U6KlJN-/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/ZHXAUVOLZVRYDK/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cykSF6U6KlJN-/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/ZSAYJKOKCBDTMP/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cU6KVGTehW7vm/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/HULDITQIPBSMHF/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cWm9G87C98gsN/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/HULDITQIPBSMHF/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cWm9G87C98gsN/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/JTYKGCDIQGRUCU/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/c6lE4lmT4oVvd/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/JTYKGCDIQGRUCU/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/c6lE4lmT4oVvd/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/LFDWMPGZVNMVJB/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/crPweX1kRPPpF/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/LFDWMPGZVNMVJB/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/crPweX1kRPPpF/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/UXURQUKKAAERTP/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cIXM5TpS_aua9/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/UXURQUKKAAERTP/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cIXM5TpS_aua9/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[O],O'],
     # ['CCCCCCCCCCCC', 'O=O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O2/c1-2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO2/ONAHQIBCNINUCJ/0_0/2_2/UHFFFAOYSA-N/C12H26.O2/YYRKFHIZGCUMLY/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cu86RDSKcTTMn/Z/00',
],
[
     # ['C[C],=O', 'C'],
     # ['CC=O', '[CH3],'], 
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.CH4/OPSRBPPRJMVANT/0_0/2_1/UHFFFAOYSA-N/C2H4O.CH3/CGDXIEZXDKGIOA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cxJpVk2BWMTC8/Z/00',
],
[
     # ['C=C[O],', 'C'],
     # ['CC=O', '[CH3],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.CH4/WIRHZVHWLINXAP/0_0/2_1/UHFFFAOYSA-N/C2H4O.CH3/CGDXIEZXDKGIOA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMDqxOn6syV0b/Z/00',
],
[
     # ['C=C[O],', '[HH],'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2/MLPIYCPSYCMVKD/0_0/2_1/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cxHLyzGtjKe7N/Z/00',
],
[
     # ['C[C],=O', '[HH],'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2/OAUXQTHVBDKAQI/0_0/2_1/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cmloZpqMh-CAh/Z/00',
],
[
     # ['C[C],=O', '[HH],'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2/OAUXQTHVBDKAQI/0_0/2_1/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cmloZpqMh-CAh/Z/00',
],
[
     # ['C[C],=O', 'O'],
     # ['CC=O', '[OH],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2O/WVZIMQZWEVDUHA/0_0/2_1/UHFFFAOYSA-N/C2H4O.HO/DQIRUQPUUCQTAO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cts7hnn_qfrrx/Z/00',
],
[
     # ['C[C],=O', 'O'],
     # ['CC=O', '[OH],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2O/WVZIMQZWEVDUHA/0_0/2_1/UHFFFAOYSA-N/C2H4O.HO/DQIRUQPUUCQTAO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cts7hnn_qfrrx/Z/00',
],
[
     # ['C=C[O],', 'O'],
     # ['CC=O', '[OH],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2O/WWJJSEUJGNKRTQ/0_0/2_1/UHFFFAOYSA-N/C2H4O.HO/DQIRUQPUUCQTAO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cCISnE0hdmcb-/Z/00',
],
[
     # ['C=C[O],'],
     # ['C=C=O', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/FATAVLOOLIRUNA/0/2/UHFFFAOYSA-N/C2H2O.H/ZMWKDCGINXNQGE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIj7dFqPpkvz9/Z/00',
],
[
     # ['C=C[O],'],
     # ['C=[C],O'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/FATAVLOOLIRUNA/0/2/UHFFFAOYSA-N/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cmAp8Ql4-coZv/Z/00',
],
[
     # ['C=[C],O'],
     # ['C#CO', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1,3H', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/C2H2O.H/SJRVJVQDTRWPBE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cebLWUhljc9f3/Z/00',
],
[
     # ['C=[C],O'],
     # ['C=C=O', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/C2H2O.H/ZMWKDCGINXNQGE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cGNyuS-ch9R0X/Z/00',
],
[
     # ['C[C],=O'],
     # ['C=C=O', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/TUCNEACPLKLKNU/0/2/UHFFFAOYSA-N/C2H2O.H/ZMWKDCGINXNQGE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cJPDE44sVHtyR/Z/00',
],
[
     # ['C[C],=O'],
     # ['C=C[O],'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/TUCNEACPLKLKNU/0/2/UHFFFAOYSA-N/C2H3O/FATAVLOOLIRUNA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c6QC3LkQrttk7/Z/00',
],
[
     # ['C[C],=O'],
     # ['C=[C],O'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/TUCNEACPLKLKNU/0/2/UHFFFAOYSA-N/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cz7egysv5Ea2g/Z/00',
],
[
     # ['C[C],=O'],
     # ['[C-],#[O+],', '[CH3],'],
     ['InChI=1S/CO/c1-2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/TUCNEACPLKLKNU/0/2/UHFFFAOYSA-N/CO.CH3/ADIKVFIUMJUFDS/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOgCIg0uUvuqm/Z/00',
],
[
     # ['[CH],=CO'],
     # ['C#CO', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1,3H', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h1-3H'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/UHAMPRMMGCNGCH/0/2/UHFFFAOYSA-N/C2H2O.H/SJRVJVQDTRWPBE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cerMwtg2hkgx4/Z/00',
],
[
     # ['[CH],=CO'],
     # ['C=[C],O'],
     ['InChI=1S/C2H3O/c1-2-3/h1-3H'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/UHAMPRMMGCNGCH/0/2/UHFFFAOYSA-N/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/chEeYr8yL1Lz1/Z/00',
],
[
     # ['[CH2],C', 'C'],
     # ['CC', '[CH3],'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.CH4/RUEWELRENJENNZ/0_0/2_1/UHFFFAOYSA-N/C2H6.CH3/JMUVFCWRYPDCKL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cCcB9xIAtvmW2/Z/00',
],
[
     # ['[CH2],C', 'Cl'],
     # ['CC', '[Cl],'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.ClH/MUUQIYINKLETSH/0_0/2_1/UHFFFAOYSA-N/C2H6.Cl/OPDVEGSRFDDNFJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/ciIFJQ4NlVOth/Z/00',
],
[
     # ['[CH2],C', '[HH],'],
     # ['CC', '[H],'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.H2/AZYGZKNHAUXYNZ/0_0/2_1/UHFFFAOYSA-N/C2H6.H/LTIIYKNOQWYAPP/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cxb3qn_HbKrg7/Z/00',
],
[
     # ['[CH2],C', '[HH],'],
     # ['CC', '[H],'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.H2/AZYGZKNHAUXYNZ/0_0/2_1/UHFFFAOYSA-N/C2H6.H/LTIIYKNOQWYAPP/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cxb3qn_HbKrg7/Z/00',
],
[
     # ['[CH2],C', 'O'],
     # ['CC', '[OH],'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.H2O/KVAJJDGMKKGZOJ/0_0/2_1/UHFFFAOYSA-N/C2H6.HO/WSNWQMSECHDLSY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/czPhPUGF1MAsA/Z/00',
],
[
     # ['[CH2],C', 'O'],
     # ['CC', '[OH],'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.H2O/KVAJJDGMKKGZOJ/0_0/2_1/UHFFFAOYSA-N/C2H6.HO/WSNWQMSECHDLSY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/czPhPUGF1MAsA/Z/00',
],
[
     # ['[CH2],C'],
     # ['C=C', '[H],'],
     ['InChI=1S/C2H4/c1-2/h1-2H2', 'InChI=1S/H'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5/QUPDWYMUPZLYJZ/0/2/UHFFFAOYSA-N/C2H4.H/WKQPFNWEHKWXHY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c85cNMdYL1sWQ/Z/00',
],
[
     # ['C[CH],O', 'C'],
     # ['CCO', '[CH3],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.CH4/DFIFMXKOMWJMTI/0_0/2_1/UHFFFAOYSA-N/C2H6O.CH3/GJNGZCTXZDYVIR/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/coq5ew3_MWQQX/Z/00',
],
[
     # ['[CH2],CO', 'C'],
     # ['CCO', '[CH3],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.CH4/JDZZHTRWXLCFQX/0_0/2_1/UHFFFAOYSA-N/C2H6O.CH3/GJNGZCTXZDYVIR/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c252Lra9kagv7/Z/00',
],
[
     # ['CC[O],', 'C'],
     # ['CCO', '[CH3],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.CH4/ZHWZVQKUASXLCA/0_0/2_1/UHFFFAOYSA-N/C2H6O.CH3/GJNGZCTXZDYVIR/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/csfsMfoBSe079/Z/00',
],
[
     # ['CC[O],', 'C'],
     # ['CCO', '[CH3],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.CH4/ZHWZVQKUASXLCA/0_0/2_1/UHFFFAOYSA-N/C2H6O.CH3/GJNGZCTXZDYVIR/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/csfsMfoBSe079/Z/00',
],
[
     # ['C[CH],O', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/ClH/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/GKIQHUSCZUKWGC/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cPGaDEERlSywG/Z/00',
],
[
     # ['C[CH],O', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/ClH/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/GKIQHUSCZUKWGC/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cPGaDEERlSywG/Z/00',
],
[
     # ['CC[O],', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/LPSMGZAWXHCPPZ/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1hzpvitTHlZv/Z/00',
],
[
     # ['CC[O],', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/LPSMGZAWXHCPPZ/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1hzpvitTHlZv/Z/00',
],
[
     # ['[CH2],CO', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/QDGISQRWGSGSPW/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c6ffobFZ5y5JS/Z/00',
],
[
     # ['[CH2],OC', 'Cl'],
     # ['COC', '[Cl],'],
     ['InChI=1S/C2H5O/c1-3-2/h1H2,2H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6O/c1-3-2/h1-2H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/WWCSVBATJMBJPB/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/TXNXJGONABHXKA/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cIekED3DMwiyE/Z/00',
],
[
     # ['[CH2],CO', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/FZABSOLOMDOAEL/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cJbo3HEQTSLik/Z/00',
],
[
     # ['C[CH],O', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/JPJMOSAZPDYUIC/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cqEVQ1nDznuqy/Z/00',
],
[
     # ['C[CH],O', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/JPJMOSAZPDYUIC/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cqEVQ1nDznuqy/Z/00',
],
[
     # ['CC[O],', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/QWKTYMGWPVTQHK/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cva1KU2rfRb3s/Z/00',
],
[
     # ['CC[O],', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/QWKTYMGWPVTQHK/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cva1KU2rfRb3s/Z/00',
],
[
     # ['C[CH],O', 'O'],
     # ['CCO', '[OH],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2O/DTLRCKDVJFYVHS/0_0/2_1/UHFFFAOYSA-N/C2H6O.HO/DCQKEGNKQRYGIY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cKkZEbrDndLgP/Z/00',
],
[
     # ['[CH2],CO', 'O'],
     # ['CCO', '[OH],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2O/GTNWPNQTNAVBFW/0_0/2_1/UHFFFAOYSA-N/C2H6O.HO/DCQKEGNKQRYGIY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cZIfLI1Zukr84/Z/00',
],
[
     # ['CC[O],', 'O'],
     # ['CCO', '[OH],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2O/RYLQAYRNAFTTDU/0_0/2_1/UHFFFAOYSA-N/C2H6O.HO/DCQKEGNKQRYGIY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c1-foDDVZUJfY/Z/00',
],
[
     # ['C[CH],O'],
     # ['C=CO', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/GAWIXWVDTYZWAW/0/2/UHFFFAOYSA-N/C2H4O.H/ZACOFZXWXHUXGS/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cyC9zOcR91iiQ/Z/00',
],
[
     # ['C[CH],O'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/GAWIXWVDTYZWAW/0/2/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/co1XuSfIgwD5T/Z/00',
],
[
     # ['C[CH],O'],
     # ['[CH2],CO'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/GAWIXWVDTYZWAW/0/2/UHFFFAOYSA-N/C2H5O/HVFGPIFTSJJAKK/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c8LukhA7fD5UX/Z/00',
],
[
     # ['C[CH],O'],
     # ['CC[O],'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/GAWIXWVDTYZWAW/0/2/UHFFFAOYSA-N/C2H5O/VOLGAXAGEUPBDM/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ck-MfFJGsUlYr/Z/00',
],
[
     # ['[CH2],CO'],
     # ['C=C', '[OH],'],
     ['InChI=1S/C2H4/c1-2/h1-2H2', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/HVFGPIFTSJJAKK/0/2/UHFFFAOYSA-N/C2H4.HO/LSRPWCQIPXXDLE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIOGPM_PWrL0_/Z/00',
],
[
     # ['[CH2],CO'],
     # ['C=CO', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/HVFGPIFTSJJAKK/0/2/UHFFFAOYSA-N/C2H4O.H/ZACOFZXWXHUXGS/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cGnlqm522h4SW/Z/00',
],
[
     # ['CC[O],'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/VOLGAXAGEUPBDM/0/2/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cZ_bXXChLjvz2/Z/00',
],
[
     # ['CC[O],'],
     # ['[CH2],CO'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/VOLGAXAGEUPBDM/0/2/UHFFFAOYSA-N/C2H5O/HVFGPIFTSJJAKK/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIa9EBHO_GcaZ/Z/00',
],
[
     # ['CC[O],'],
     # ['C=O', '[CH3],'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/VOLGAXAGEUPBDM/0/2/UHFFFAOYSA-N/CH2O.CH3/GTJKXABGVKLTLW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cwiPNZ3Pw8cM7/Z/00',
],
[
     # ['[CH],=C(C)O', 'C'],
     # ['C=C(C)O', '[CH3],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/FAAUXMITXSNAMK/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/FXCFHNXVLLFOLK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c21vGmDZZ0prt/Z/00',
],
[
     # ['[CH2],C(=C)O', 'C'],
     # ['C=C(C)O', '[CH3],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/WQYDVPVTAFJPCQ/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/FXCFHNXVLLFOLK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgXKR4i9HaLJJ/Z/00',
],
[
     # ['C=C(C)[O],', 'C'],
     # ['CC(C)=O', '[CH3],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/CH3/h1H3'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/YHOMETWLUQHRHZ/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/DQZMNPLZKAOISA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cRXd-MuyuYWGz/Z/00',
],
[
     # ['C=C(C)[O],', 'C'],
     # ['C=C(C)O', '[CH3],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/YHOMETWLUQHRHZ/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/FXCFHNXVLLFOLK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c2Z2z2hSKf8ci/Z/00',
],
[
     # ['C=C(C)[O],', 'C'],
     # ['C=C(C)O', '[CH3],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/YHOMETWLUQHRHZ/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/FXCFHNXVLLFOLK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c2Z2z2hSKf8ci/Z/00',
],
[
     # ['[CH],=C(C)O', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/DFDZVEGSUZCRMK/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c_v3H2Z7M1HwU/Z/00',
],
[
     # ['C=C(C)[O],', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/DWUGGFDVIAJDAM/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c-w1Ep8SRIR3M/Z/00',
],
[
     # ['C=C(C)[O],', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/DWUGGFDVIAJDAM/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c-w1Ep8SRIR3M/Z/00',
],
[
     # ['C=C(C)[O],', '[HH],'],
     # ['CC(C)=O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/DWUGGFDVIAJDAM/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/PUNIHSFZSDXTSH/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOa78EGR0wRcF/Z/00',
],
[
     # ['[CH2],C(=C)O', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/MEWJMIMRRWYBPT/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cKNDlgEvd5TXK/Z/00',
],
[
     # ['[CH2],C(=C)O', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/MEWJMIMRRWYBPT/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cKNDlgEvd5TXK/Z/00',
],
[
     # ['[CH],=C(C)O', 'O'],
     # ['C=C(C)O', '[OH],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/NLJSTXRGTXQOFL/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/FMKOEFMNSGAVLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cV4QQZ8S9w_as/Z/00',
],
[
     # ['[CH],=C(C)O', 'O'],
     # ['C=C(C)O', '[OH],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/NLJSTXRGTXQOFL/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/FMKOEFMNSGAVLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cV4QQZ8S9w_as/Z/00',
],
[
     # ['C=C(C)[O],', 'O'],
     # ['CC(C)=O', '[OH],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/SCJFJTBRRDSGSD/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/CYCZRCUQQXFNCW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ckM8l8ImmREev/Z/00',
],
[
     # ['C=C(C)[O],', 'O'],
     # ['C=C(C)O', '[OH],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/SCJFJTBRRDSGSD/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/FMKOEFMNSGAVLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgrhkewSk6UKW/Z/00',
],
[
     # ['[CH2],C(=C)O', 'O'],
     # ['C=C(C)O', '[OH],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/ZUGHQNAKQLTJFN/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/FMKOEFMNSGAVLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7vEwyi7gjnpc/Z/00',
],
[
     # ['C=C(C)[O],'],
     # ['C=C=O', '[CH3],'],
     ['InChI=1S/C2H2O/c1-2-3/h1H2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O/HNUKTDKISXPDPA/0/2/UHFFFAOYSA-N/C2H2O.CH3/ROUMELZHQOVFJC/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cPI5UX8J__MBE/Z/00',
],
[
     # ['C=C(C)[O],'],
     # ['[CH2],C(=C)O'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O/HNUKTDKISXPDPA/0/2/UHFFFAOYSA-N/C3H5O/WTBVKCHODKEFOM/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cdTRmBfKN5nrd/Z/00',
],
[
     # ['[CH2],C(=C)O'],
     # ['C=C=C', '[OH],'],
     ['InChI=1S/C3H4/c1-3-2/h1-2H2', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O/WTBVKCHODKEFOM/0/2/UHFFFAOYSA-N/C3H4.HO/UEVIJEOYOCWDCA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMPjUPSHHO2BG/Z/00',
],
[
     # ['[CH2],CC', 'C'],
     # ['CCC', '[CH3],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.CH4/GRQBSOCOJMIGCG/0_0/2_1/UHFFFAOYSA-N/C3H8.CH3/BNDRIAPNDKXZCB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cXq9fz7vYddS6/Z/00',
],
[
     # ['C[CH],C', 'C'],
     # ['CCC', '[CH3],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.CH4/NGUMPJZKVAYGSW/0_0/2_1/UHFFFAOYSA-N/C3H8.CH3/BNDRIAPNDKXZCB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c1FPw18Sbpg67/Z/00',
],
[
     # ['C[CH],C', 'Cl'],
     # ['CCC', '[Cl],'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.ClH/MNMBNTUXXKCINY/0_0/2_1/UHFFFAOYSA-N/C3H8.Cl/UPBLAVFWWWKVAJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0YMCpyNSMiNt/Z/00',
],
[
     # ['[CH2],CC', 'Cl'],
     # ['CCC', '[Cl],'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.ClH/XZCAWFMZHKEJCD/0_0/2_1/UHFFFAOYSA-N/C3H8.Cl/UPBLAVFWWWKVAJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cL36qY1yxKqMJ/Z/00',
],
[
     # ['[CH2],CC', '[HH],'],
     # ['CCC', '[H],'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2/OOFHSPZRBDWYTD/0_0/2_1/UHFFFAOYSA-N/C3H8.H/HUJGSBJJMJGGRX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cSwlD_PjykSdc/Z/00',
],
[
     # ['[CH2],CC', '[HH],'],
     # ['CCC', '[H],'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2/OOFHSPZRBDWYTD/0_0/2_1/UHFFFAOYSA-N/C3H8.H/HUJGSBJJMJGGRX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cSwlD_PjykSdc/Z/00',
],
[
     # ['C[CH],C', '[HH],'],
     # ['CCC', '[H],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2/XIAUYTNEJOZPQS/0_0/2_1/UHFFFAOYSA-N/C3H8.H/HUJGSBJJMJGGRX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/coC9G8PlRxW6J/Z/00',
],
[
     # ['C[CH],C', '[HH],'],
     # ['CCC', '[H],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2/XIAUYTNEJOZPQS/0_0/2_1/UHFFFAOYSA-N/C3H8.H/HUJGSBJJMJGGRX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/coC9G8PlRxW6J/Z/00',
],
[
     # ['[CH2],CC', 'O'],
     # ['CCC', '[OH],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2O/AUZBWHOFGLJBPE/0_0/2_1/UHFFFAOYSA-N/C3H8.HO/NZBFINHRVZBCME/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpCnNQ1qASRsO/Z/00',
],
[
     # ['[CH2],CC', 'O'],
     # ['CCC', '[OH],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2O/AUZBWHOFGLJBPE/0_0/2_1/UHFFFAOYSA-N/C3H8.HO/NZBFINHRVZBCME/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpCnNQ1qASRsO/Z/00',
],
[
     # ['C[CH],C', 'O'],
     # ['CCC', '[OH],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2O/WKDCVMIBWBWKPP/0_0/2_1/UHFFFAOYSA-N/C3H8.HO/NZBFINHRVZBCME/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cYbttyXAnIOjA/Z/00',
],
[
     # ['C[CH],C', 'O'],
     # ['CCC', '[OH],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2O/WKDCVMIBWBWKPP/0_0/2_1/UHFFFAOYSA-N/C3H8.HO/NZBFINHRVZBCME/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cYbttyXAnIOjA/Z/00',
],
[
     # ['C[CH],C'],
     # ['C=CC', '[H],'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7/HNUALPPJLMYHDK/0/2/UHFFFAOYSA-N/C3H6.H/MULOCOKNWSNATD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgTz2J1vQ6Ki6/Z/00',
],
[
     # ['[CH2],CC'],
     # ['C=C', '[CH3],'],
     ['InChI=1S/C2H4/c1-2/h1-2H2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7/OCBFFGCSTGGPSQ/0/2/UHFFFAOYSA-N/C2H4.CH3/UDSGDVFEQYPMNF/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cGEx2pxOOIq7r/Z/00',
],
[
     # ['[CH2],CC'],
     # ['C=CC', '[H],'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/H'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7/OCBFFGCSTGGPSQ/0/2/UHFFFAOYSA-N/C3H6.H/MULOCOKNWSNATD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cQNW6YVhUqZc_/Z/00',
],
[
     # ['[CH2],CC'],
     # ['C[CH],C'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7/OCBFFGCSTGGPSQ/0/2/UHFFFAOYSA-N/C3H7/HNUALPPJLMYHDK/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgd0k6Y8kQk3J/Z/00',
],
[
     # ['[CH2],[C@H],(C)O', 'C'],
     # ['CC(C)O', '[CH3],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m1/s1', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/ATKPJHCITAURQU/0_0/2_1/AENDTGMFSA-N/C3H8O.CH3/RDNIFOJLXJXHEW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cQxCKiMdtuouW/Z/00',
],
[
     # ['CC(C)[O],', 'C'],
     # ['CC(C)O', '[CH3],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/MPBIXXTXMHXQEI/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/RDNIFOJLXJXHEW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cygmO_u4k15px/Z/00',
],
[
     # ['CC(C)[O],', 'C'],
     # ['CC(C)O', '[CH3],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/MPBIXXTXMHXQEI/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/RDNIFOJLXJXHEW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cygmO_u4k15px/Z/00',
],
[
     # ['[CH2],CCO', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/NKLBACIUFZRREP/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7Gcn2szA6IYj/Z/00',
],
[
     # ['C[C],(C)O', 'C'],
     # ['CC(C)O', '[CH3],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/NQWVVTZKLGGGPK/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/RDNIFOJLXJXHEW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIaCNw3cHrbek/Z/00',
],
[
     # ['CC[CH],O', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/OAHFXDUHDMVUFD/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cM4SjndfLWV9P/Z/00',
],
[
     # ['C[CH],CO', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/RRYOJYURKGTNOE/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cNORSdQo6mF4O/Z/00',
],
[
     # ['CCC[O],', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/XDRNMKKTXXIKEZ/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cfwFwF0nFD8bk/Z/00',
],
[
     # ['CCC[O],', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/XDRNMKKTXXIKEZ/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cfwFwF0nFD8bk/Z/00',
],
[
     # ['[CH2],CCO', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/AOTCHQGQEPLISY/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/clQxaM3GCE0qV/Z/00',
],
[
     # ['[CH2],CCO', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/AOTCHQGQEPLISY/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/clQxaM3GCE0qV/Z/00',
],
[
     # ['CCC[O],', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/FTZHMWWNVCKRSY/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cm4GpfSKXIwt4/Z/00',
],
[
     # ['CCC[O],', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/FTZHMWWNVCKRSY/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cm4GpfSKXIwt4/Z/00',
],
[
     # ['C[CH],CO', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/ISSYEHFTGXCFCE/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/clXiGUr9YubXt/Z/00',
],
[
     # ['C[CH],CO', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/ISSYEHFTGXCFCE/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/clXiGUr9YubXt/Z/00',
],
[
     # ['[CH2],[C@H],(C)O', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m1/s1', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/OCOTXOHICAOJJH/0_0/2_1/AENDTGMFSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cB4dUJ5DDKHau/Z/00',
],
[
     # ['CC(C)[O],', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/PDURACYGGQILOP/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/czILzjQm6BVKr/Z/00',
],
[
     # ['CC(C)[O],', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/PDURACYGGQILOP/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/czILzjQm6BVKr/Z/00',
],
[
     # ['C[C],(C)O', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/QHPGDJDPGJJFLD/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cFEe52msKhYRV/Z/00',
],
[
     # ['C[C],(C)O', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/QHPGDJDPGJJFLD/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cFEe52msKhYRV/Z/00',
],
[
     # ['CC[CH],O', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/VIGZAZGHTSFBDO/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7oK0-8BFps9o/Z/00',
],
[
     # ['CC[CH],O', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/VIGZAZGHTSFBDO/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7oK0-8BFps9o/Z/00',
],
[
     # ['[CH2],CCO', 'O'],
     # ['CCCO', '[OH],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/IVMFKWVNHGUEFI/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/VVMCQJNADXMDGU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c_2RR6mtovsjV/Z/00',
],
[
     # ['CCC[O],', 'O'],
     # ['CCCO', '[OH],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/LXNXXKAODHFYPK/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/VVMCQJNADXMDGU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c5HJd5jFaa-5v/Z/00',
],
[
     # ['C[C],(C)O', 'O'],
     # ['CC(C)O', '[OH],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/NYIAMMFZHSDLGK/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/MRSNNAPJSXBFHQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ccj4RVI55c4a5/Z/00',
],
[
     # ['CC[CH],O', 'O'],
     # ['CCCO', '[OH],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/OWUCBHWNINGEFJ/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/VVMCQJNADXMDGU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cq8ER7M3fEhEi/Z/00',
],
[
     # ['[CH2],[C@H],(C)O', 'O'],
     # ['CC(C)O', '[OH],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m1/s1', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/ULDIABNOAUBTEE/0_0/2_1/AENDTGMFSA-N/C3H8O.HO/MRSNNAPJSXBFHQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpGsK5PxugIUV/Z/00',
],
[
     # ['C[CH],CO', 'O'],
     # ['CCCO', '[OH],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/YPOFRBFPKPEPER/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/VVMCQJNADXMDGU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnrh6BnnkfqlV/Z/00',
],
[
     # ['CC(C)[O],', 'O'],
     # ['CC(C)O', '[OH],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/YPPLFIIPTPXVRI/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/MRSNNAPJSXBFHQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cQ7T4MY8GEgwC/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['C=CO', '[CH3],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/CH3/h1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C2H4O.CH3/ANNQLQJXULYWLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cJ3BWfhDQuzWE/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['C=CC', '[OH],'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C3H6.HO/DLRZIMWIPGTZES/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/couwdas7pkLf6/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cuYBM1iVxqiXi/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['C[C],(C)O'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C3H7O/YNWTXMOZDGPBDJ/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cZ7jGcGYM09mh/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['CC(C)[O],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C3H7O/ZOAMZFNAPHWBEN/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c32bw3mWQn34R/Z/00',
],
[
     # ['CCC[O],'],
     # ['[CH2],C', 'C=O'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/CH2O/c1-2/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/C2H5.CH2O/ODNIEGMFPMRVMD/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ciS8C-gEn9fol/Z/00',
],
[
     # ['CCC[O],'],
     # ['CCC=O', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/C3H6O.H/GEQQRYHUGLNQHT/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIO3kVaap89rD/Z/00',
],
[
     # ['CCC[O],'],
     # ['[CH2],CCO'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/coi7geAnlskqR/Z/00',
],
[
     # ['CCC[O],'],
     # ['CC[CH],O'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOezSS86fouc-/Z/00',
],
[
     # ['[CH2],CCO'],
     # ['C=C', '[CH2],O'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     ['InChI=1S/C2H4/c1-2/h1-2H2', 'InChI=1S/CH3O/c1-2/h2H,1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/C2H4.CH3O/HNDZDOFXHUZOOD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cLm9m5Rk171Wq/Z/00',
],
[
     # ['[CH2],CCO'],
     # ['C=CCO', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/C3H6O.H/MGGKRNGBYULEQQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cC7IuM-QrRgFg/Z/00',
],
[
     # ['C[CH],CO'],
     # ['C=CC', '[OH],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H6.HO/DLRZIMWIPGTZES/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cbJHSWa9covdT/Z/00',
],
[
     # ['C[CH],CO'],
     # ['C/C=C\\O', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2-4H,1H3/b3-2-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H6O.H/CLGDFNKNDOACAO/0_0/1_2/OLGQORCHSA-N/2/hJUn9NU/TS/CONFS/c_ov8gM2zexmK/Z/00',
],
[
     # ['C[CH],CO'],
     # ['C=CCO', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H6O.H/MGGKRNGBYULEQQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cCXqIdHcHG8wP/Z/00',
],
[
     # ['C[CH],CO'],
     # ['CCC[O],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ce1L88pq8rxGs/Z/00',
],
[
     # ['C[CH],CO'],
     # ['[CH2],CCO'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cC5Wc97v7iSiJ/Z/00',
],
[
     # ['C[CH],CO'],
     # ['CC[CH],O'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cv1uk-OcTDn0q/Z/00',
],
[
     # ['CC[CH],O'],
     # ['C=CO', '[CH3],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/C2H4O.CH3/ANNQLQJXULYWLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cg1CHWLgnjQPY/Z/00',
],
[
     # ['CC[CH],O'],
     # ['C/C=C\\O', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2-4H,1H3/b3-2-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/C3H6O.H/CLGDFNKNDOACAO/0_0/1_2/OLGQORCHSA-N/2/hJUn9NU/TS/CONFS/cU-AnWau9wxhD/Z/00',
],
[
     # ['CC[CH],O'],
     # ['CCC=O', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/C3H6O.H/GEQQRYHUGLNQHT/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cfa11MWKYN5I-/Z/00',
],
[
     # ['CC[CH],O'],
     # ['[CH2],CCO'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cn6AbVT2V4ETh/Z/00',
],
[
     # ['C[C],(C)O'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YNWTXMOZDGPBDJ/0/2/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c2QtmkOJ54vMY/Z/00',
],
[
     # ['C[C],(C)O'],
     # ['CC(C)=O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YNWTXMOZDGPBDJ/0/2/UHFFFAOYSA-N/C3H6O.H/PUNIHSFZSDXTSH/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMC_OjfIL9R7P/Z/00',
],
[
     # ['CC(C)[O],'],
     # ['CC=O', '[CH3],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/ZOAMZFNAPHWBEN/0/2/UHFFFAOYSA-N/C2H4O.CH3/CGDXIEZXDKGIOA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cf4Ymvn5OCao7/Z/00',
],
[
     # ['CC(C)[O],'],
     # ['CC(C)=O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/ZOAMZFNAPHWBEN/0/2/UHFFFAOYSA-N/C3H6O.H/PUNIHSFZSDXTSH/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cjhBTiTLwthzR/Z/00',
],
[
     # ['CC(C)[O],'],
     # ['C[C],(C)O'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/ZOAMZFNAPHWBEN/0/2/UHFFFAOYSA-N/C3H7O/YNWTXMOZDGPBDJ/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7syV9M-Yj7Os/Z/00',
],
[
     # ['CCCC', '[CH3],'],
     # ['[CH2],CCC', 'C'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.CH3/GVCZCLSACFIOAB/0_0/1_2/UHFFFAOYSA-N/C4H9.CH4/AWHSEHNHEORLAE/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ctoWJrt8ftypq/Z/00',
],
[
     # ['CCCC', '[CH3],'],
     # ['C[CH],CC', 'C'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.CH3/GVCZCLSACFIOAB/0_0/1_2/UHFFFAOYSA-N/C4H9.CH4/DAORJNGROFROMY/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ca30UY1XhxaOm/Z/00',
],
[
     # ['CCCC', '[H],'],
     # ['C[CH],CC', '[HH],'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.H/GPBIFMRNVFKQEQ/0_0/1_2/UHFFFAOYSA-N/C4H9.H2/BTUUFTYPQGONPB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cL-eaL3PRA8nY/Z/00',
],
[
     # ['CCCC', '[H],'],
     # ['C[CH],CC', '[HH],'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.H/GPBIFMRNVFKQEQ/0_0/1_2/UHFFFAOYSA-N/C4H9.H2/BTUUFTYPQGONPB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cL-eaL3PRA8nY/Z/00',
],
[
     # ['CCCC', '[H],'],
     # ['[CH2],CCC', '[HH],'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.H/GPBIFMRNVFKQEQ/0_0/1_2/UHFFFAOYSA-N/C4H9.H2/MHWVAZWXCGSNKB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c1vLVNB8KJxvV/Z/00',
],
[
     # ['CCCC', '[H],'],
     # ['[CH2],CCC', '[HH],'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.H/GPBIFMRNVFKQEQ/0_0/1_2/UHFFFAOYSA-N/C4H9.H2/MHWVAZWXCGSNKB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c1vLVNB8KJxvV/Z/00',
],
[
     # ['CCCC', '[OH],'],
     # ['[CH2],CCC', 'O'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.HO/JVTQLSMLVOIGCX/0_0/1_2/UHFFFAOYSA-N/C4H9.H2O/CGNQFKWPCPYLTK/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnQX-9THIaKfo/Z/00',
],
[
     # ['CCCC', '[OH],'],
     # ['[CH2],CCC', 'O'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.HO/JVTQLSMLVOIGCX/0_0/1_2/UHFFFAOYSA-N/C4H9.H2O/CGNQFKWPCPYLTK/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnQX-9THIaKfo/Z/00',
],
[
     # ['CCCC', '[OH],'],
     # ['C[CH],CC', 'O'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.HO/JVTQLSMLVOIGCX/0_0/1_2/UHFFFAOYSA-N/C4H9.H2O/JIGBWOWHVUCPHB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cVd0-JnBxip22/Z/00',
],
[
     # ['CCCC', '[OH],'],
     # ['C[CH],CC', 'O'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.HO/JVTQLSMLVOIGCX/0_0/1_2/UHFFFAOYSA-N/C4H9.H2O/JIGBWOWHVUCPHB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cVd0-JnBxip22/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['CCC[CH],O', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/LDEJFXQRXOHWOT/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cI1SivaQNSa9k/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['CCCC[O],', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/LZIYBMKHHCBNPK/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cd--n3mbure_o/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['CCCC[O],', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/LZIYBMKHHCBNPK/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cd--n3mbure_o/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['C[CH],CCO', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/ODEZJPRRXQMXCD/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0C4SgHQV5gqo/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['[CH2],CCCO', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/RANQNFOJNRUYJT/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/caOMOib8-wTI8/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['CC[CH],CO', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/RLTDJPYIIKHVGT/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-S6AeUkJS6kj/Z/00',
],
[
     # ['CCOCC', '[Cl],'],
     # ['[CH2],COCC', 'Cl'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/Cl'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h1,3-4H2,2H3', 'InChI=1S/ClH/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.Cl/HHYRASQKFQLAFK/0_0/1_2/UHFFFAOYSA-N/C4H9O.ClH/PSOIYQVSTXPDQX/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c04PL2dN5uhFk/Z/00',
],
[
     # ['CCOCC', '[Cl],'],
     # ['C[CH],OCC', 'Cl'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/Cl'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h3H,4H2,1-2H3', 'InChI=1S/ClH/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.Cl/HHYRASQKFQLAFK/0_0/1_2/UHFFFAOYSA-N/C4H9O.ClH/RNNAZBXPFTVDIS/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/csZAGeKhwf8ex/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CC[CH],CO', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/GQUXBLTUZYTZNL/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cHd6ESv5hmL5V/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CC[CH],CO', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/GQUXBLTUZYTZNL/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cHd6ESv5hmL5V/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['C[CH],CCO', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/IJQRKXOLRRVINO/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cXYySyl4TAjgy/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['C[CH],CCO', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/IJQRKXOLRRVINO/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cXYySyl4TAjgy/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CCC[CH],O', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/JJZPYWOVKBCCAL/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnOhJeVNipp4e/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CCC[CH],O', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/JJZPYWOVKBCCAL/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnOhJeVNipp4e/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CCCC[O],', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/TWXROUUJEKHJKJ/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c6pVw2tpjsLtx/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CCCC[O],', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/TWXROUUJEKHJKJ/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c6pVw2tpjsLtx/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['CCC[CH],O', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/BCYLIGNQEJZWSA/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ccclcVpHEmgoD/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['C[CH],CCO', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/BZKSMROOAFLAJJ/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-IN6_LS-V_-1/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['[CH2],CCCO', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/GEWAVQMUSMDXPG/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0-UmwSuOug-c/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['CC[CH],CO', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/HWDFWPYJHVYHDO/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cEPWaN_vdLjcb/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['CCCC[O],', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/KQNNIVZNVVIWAJ/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c099PIXrweIpt/Z/00',
],
[
     # ['CCOCC', '[OH],'],
     # ['C[CH],OCC', 'O'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/YOJMYECXEAPARS/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/FSPXZUPNMRUSEL/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0OG2JIZJNA2n/Z/00',
],
[
     # ['CCOCC', '[OH],'],
     # ['C[CH],OCC', 'O'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/YOJMYECXEAPARS/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/FSPXZUPNMRUSEL/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0OG2JIZJNA2n/Z/00',
],
[
     # ['CCOCC', '[OH],'],
     # ['[CH2],COCC', 'O'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h1,3-4H2,2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/YOJMYECXEAPARS/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/QTHDRTZAVIRLPH/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-oPjitYWQBuk/Z/00',
],
[
     # ['CCOCC', '[O],O'],
     # ['C[CH],OCC', 'OO'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO2/PVAYTURGABDCTG/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O2/BZTLDMHLSLJHOH/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-uUAIFN8UASk/Z/00',
],
[
     # ['CCOCC', '[O],O'],
     # ['[CH2],COCC', 'OO'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h1,3-4H2,2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO2/PVAYTURGABDCTG/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O2/RBIRGNQULNYJKM/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c04tsP1ng-n07/Z/00',
],
[
     # ['C[CH],CC'],
     # ['C=CC', '[CH3],'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/ULOIAOPTGWSNHU/0/2/UHFFFAOYSA-N/C3H6.CH3/MVTSHSRNJHYIOL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cw2sfC5T_IpVy/Z/00',
],
[
     # ['C[CH],CC'],
     # ['C=CCC', '[H],'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3'],
     ['InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/ULOIAOPTGWSNHU/0/2/UHFFFAOYSA-N/C4H8.H/DRKVSJLYUMWFOU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ckMnvGdZbmdy6/Z/00',
],
[
     # ['C[CH],CC'],
     # ['C/C=C\\C', '[H],'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3'],
     ['InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/ULOIAOPTGWSNHU/0/2/UHFFFAOYSA-N/C4H8.H/GKJPXHXONDKVGB/0_0/1_2/LNKPDPKZSA-N/2/hJUn9NU/TS/CONFS/cLN8jRoQaiN5s/Z/00',
],
[
     # ['[CH2],CCC'],
     # ['[CH2],C', 'C=C'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/C2H4/c1-2/h1-2H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/WPWHSFAFEBZWBB/0/2/UHFFFAOYSA-N/C2H5.C2H4/QZALWZYDKRGUIG/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cRSK2axxxnCU5/Z/00',
],
[
     # ['[CH2],CCC'],
     # ['C=CCC', '[H],'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3'],
     ['InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/WPWHSFAFEBZWBB/0/2/UHFFFAOYSA-N/C4H8.H/DRKVSJLYUMWFOU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cER4mTNF0_ebt/Z/00',
],
[
     # ['[CH2],CCC'],
     # ['C[CH],CC'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/WPWHSFAFEBZWBB/0/2/UHFFFAOYSA-N/C4H9/ULOIAOPTGWSNHU/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMsep9ksljOd9/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['C=CC', '[CH2],O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/CH3O/c1-2/h2H,1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C3H6.CH3O/IQMCGJXQXPZOEB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cjl5t0eD1fDNB/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['C/C=C\\CO', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H8O.H/WHVOSTRSDCLVIT/0_0/1_2/OLGQORCHSA-N/2/hJUn9NU/TS/CONFS/cJqIIehAeeY0L/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['C=CCCO', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H8O.H/YUHDOWAEQDSDOC/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMkx9chemQL-P/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['CCC[CH],O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cWa5z4qGd6qRc/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['CC[CH],CO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c52b1Me_AsYxZ/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['CCCC[O],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOuh19QS6UVPg/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['[CH2],CCCO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cP04-WofiBT6S/Z/00',
],
[
     # ['CCC[CH],O'],
     # ['C=CO', '[CH2],C'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/C2H5/c1-2/h1H2,2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/C2H4O.C2H5/UXHHHCWDVKQMLC/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cuNMoq-gLgGrL/Z/00',
],
[
     # ['CCC[CH],O'],
     # ['CCCC=O', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/C4H8O.H/NAKOYKSVNOJZHU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cBG6LZNXWuTK7/Z/00',
],
[
     # ['CCC[CH],O'],
     # ['CC/C=C\\O', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h3-5H,2H2,1H3/b4-3-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/C4H8O.H/PWLRACOARIIGKY/0_0/1_2/LNKPDPKZSA-N/2/hJUn9NU/TS/CONFS/cc__6T4xLELnO/Z/00',
],
[
     # ['CCC[CH],O'],
     # ['[CH2],CCCO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cbot9PYsyxbPY/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['C=CCO', '[CH3],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C3H6O.CH3/FYUODHWIEZXGNE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c8_sem0xMtKc-/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['C=CCC', '[OH],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H8.HO/SLKYVVJZWOQQPX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cWB0DpwojbMB9/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['CC/C=C\\O', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h3-5H,2H2,1H3/b4-3-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H8O.H/PWLRACOARIIGKY/0_0/1_2/LNKPDPKZSA-N/2/hJUn9NU/TS/CONFS/cG3jskJtTevzO/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['C/C=C\\CO', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H8O.H/WHVOSTRSDCLVIT/0_0/1_2/OLGQORCHSA-N/2/hJUn9NU/TS/CONFS/c-fgDosx74pgF/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['CCC[CH],O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/caRlJWH2Vv2VD/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['[CH2],CCCO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c3YZKtlutmAvr/Z/00',
],
[
     # ['CCCC[O],'],
     # ['[CH2],CC', 'C=O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/CH2O/c1-2/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C3H7.CH2O/OZGIUTBEWGZMEV/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cKrEplYeDMuVE/Z/00',
],
[
     # ['CCCC[O],'],
     # ['CCCC=O', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C4H8O.H/NAKOYKSVNOJZHU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpIeKFtfN1tse/Z/00',
],
[
     # ['CCCC[O],'],
     # ['CCC[CH],O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMp2pVoqG3TNL/Z/00',
],
[
     # ['CCCC[O],'],
     # ['CC[CH],CO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cdujXmD6mhlnq/Z/00',
],
[
     # ['CCCC[O],'],
     # ['[CH2],CCCO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cRWWqVfSOCO9g/Z/00',
],
[
     # ['[CH2],CCCO'],
     # ['[CH2],CO', 'C=C'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/C2H4/c1-2/h1-2H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/C2H5O.C2H4/CPTGUNBZUNLUKX/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cwP81tGKO3lEN/Z/00',
],
[
     # ['[CH2],CCCO'],
     # ['C=CCCO', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/C4H8O.H/YUHDOWAEQDSDOC/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c6wjrHvF7Mq2s/Z/00',
],
[
     # ['C[CH],CCCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h3H,4-7H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/HIAVESNTBNVRCC/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-3Rx6aX87hDu/Z/00',
],
[
     # ['C[CH],CCCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h3H,4-7H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/HIAVESNTBNVRCC/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-3Rx6aX87hDu/Z/00',
],
[
     # ['[CH2],CCCCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h1,3-7H2,2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/JQUOPRYSDBKOOQ/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-KY1lVpp14Oi/Z/00',
],
[
     # ['[CH2],CCCCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h1,3-7H2,2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/JQUOPRYSDBKOOQ/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-KY1lVpp14Oi/Z/00',
],
[
     # ['CC[CH],CCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h5H,3-4,6-7H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/OZUKSPKIIIQOGM/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-UOlodHfXv_Z/Z/00',
],
[
     # ['CC[CH],CCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h5H,3-4,6-7H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/OZUKSPKIIIQOGM/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-UOlodHfXv_Z/Z/00',
],
[
     # ['CCC[CH],CCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/UNJHACNIEKUYAH/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-6gxJUpwMqUh/Z/00',
],
[
     # ['CCC[CH],CCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/UNJHACNIEKUYAH/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-6gxJUpwMqUh/Z/00',
],
[
     # ['[CH2],CCCCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h1,3-7H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/HUUPVIHMSOXBMA/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c3wb0P7zv2VXG/Z/00',
],
[
     # ['CCC[CH],CCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/LPMBZDXHEUCLRL/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-wNkEeAn-6zn/Z/00',
],
[
     # ['CCC[CH],CCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/LPMBZDXHEUCLRL/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-wNkEeAn-6zn/Z/00',
],
[
     # ['C[CH],CCCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h3H,4-7H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/UHHWOZZUBZWGJL/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1o90Gxvk-YCc/Z/00',
],
[
     # ['C[CH],CCCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h3H,4-7H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/UHHWOZZUBZWGJL/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1o90Gxvk-YCc/Z/00',
],
[
     # ['CC[CH],CCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h5H,3-4,6-7H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/XOJKZJHASNBVHY/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1iKly_t6kZtD/Z/00',
],
[
     # ['CC[CH],CCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h5H,3-4,6-7H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/XOJKZJHASNBVHY/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1iKly_t6kZtD/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/QZNQQBUNQORGJN/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c29G4dnyVT9wL/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/QZNQQBUNQORGJN/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c29G4dnyVT9wL/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/SIFZOXQDAUPVHG/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1JWr_mEzEFs_/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/SIFZOXQDAUPVHG/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1JWr_mEzEFs_/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/WNNYRAVZHXWDSS/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c6HuWmaHoMGu4/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/WNNYRAVZHXWDSS/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c6HuWmaHoMGu4/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/YAAYQXRHULWITN/0_0/2_1/OGFXRTJISA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c4d9gE_xNpeGN/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/YAAYQXRHULWITN/0_0/2_1/OGFXRTJISA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c4d9gE_xNpeGN/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/OMEXJWYBPCMNBQ/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cpWgecBPv7CGN/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/OMEXJWYBPCMNBQ/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cpWgecBPv7CGN/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/PHNIFEFKGAYXQK/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cjZNIX4YJxSby/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/PHNIFEFKGAYXQK/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cjZNIX4YJxSby/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/PQWGCCHNRRIMGB/0_0/2_1/OGFXRTJISA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cvBru8PE5giH0/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/WIONASNPDYTHBI/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1KXGv1gwy6fJ/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/WIONASNPDYTHBI/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1KXGv1gwy6fJ/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/DBLQMHSWRTXWKA/0_0/2_1/OGFXRTJISA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-kHjz4uCPmlu/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/DXIGUQDJRVJCKE/0_0/2_1/UHFFFAOYSA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0QWqh7cX9zWE/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/DXIGUQDJRVJCKE/0_0/2_1/UHFFFAOYSA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0QWqh7cX9zWE/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/UDSHSJBPBBROIP/0_0/2_1/UHFFFAOYSA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0DZLlZwn5Ast/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/ZTRXHIUDFPHAEM/0_0/2_1/UHFFFAOYSA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-GceYHbyLGKk/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/DEUZVPBZNCKUIR/0_0/2_1/OGFXRTJISA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/ceICOYcR8GIe4/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/KGXKACQVPLZYQZ/0_0/2_1/UHFFFAOYSA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cfg0JNsd5KFIu/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/KGXKACQVPLZYQZ/0_0/2_1/UHFFFAOYSA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cfg0JNsd5KFIu/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/NFQQSBWQBCZRPG/0_0/2_1/UHFFFAOYSA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cGuUaXnCDnl6j/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/WULIMBVVBUKGCT/0_0/2_1/UHFFFAOYSA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c_O6Qpj6nWUgq/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C'],
     # ['C[C],(C)C', 'C=C(C)C'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3'],
     ['InChI=1S/C4H9/c1-4(2)3/h1-3H3', 'InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17/GMQHNWRJENVPJA/0/2/UHFFFAOYSA-N/C4H9.C4H8/ALWIDTKAYSYKRV/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cKf5cfzwuod5f/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C'],
     # ['C=C(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3'],
     ['InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17/GMQHNWRJENVPJA/0/2/UHFFFAOYSA-N/C8H16.H/DBYWISBJPQLPTR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/coZUA7pzYp8Vg/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C'],
     # ['CC(C)=CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3'],
     ['InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17/GMQHNWRJENVPJA/0/2/UHFFFAOYSA-N/C8H16.H/FNZSEYSVXSLMEY/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/crXBQOdL2Gy4R/Z/00',
],
[
     # ['C=O', '[CH3],'],
     # ['[CH],=O', 'C'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/CHO/c1-2/h1H', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH2O.CH3/GTJKXABGVKLTLW/0_0/1_2/UHFFFAOYSA-N/CHO.CH4/FRFZFLRJLKOQBJ/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cXdmjbQKfETUX/Z/00',
],
[
     # ['C=O', '[H],'],
     # ['[CH],=O', '[HH],'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/H'],
     ['InChI=1S/CHO/c1-2/h1H', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH2O.H/KXHBQQZVFZEZFF/0_0/1_2/UHFFFAOYSA-N/CHO.H2/LNJYZYRLCOOVAC/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cquzlzc6ftjYH/Z/00',
],
[
     # ['C=O', '[H],'],
     # ['[CH],=O', '[HH],'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/H'],
     ['InChI=1S/CHO/c1-2/h1H', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH2O.H/KXHBQQZVFZEZFF/0_0/1_2/UHFFFAOYSA-N/CHO.H2/LNJYZYRLCOOVAC/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cquzlzc6ftjYH/Z/00',
],
[
     # ['C=O', '[OH],'],
     # ['[CH],=O', 'O'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/HO/h1H'],
     ['InChI=1S/CHO/c1-2/h1H', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH2O.HO/FBPRVAOOYXYBAP/0_0/1_2/UHFFFAOYSA-N/CHO.H2O/RVPPNFYJAKBKDG/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c--nvU8VrtuAX/Z/00',
],
[
     # ['[CH3],', 'Cl'],
     # ['C', '[Cl],'],
     ['InChI=1S/CH3/h1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/Cl'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3.ClH/AMTFGNRBZPPRES/0_0/2_1/UHFFFAOYSA-N/CH4.Cl/MCZQGJXPPZHLTG/0_0/1_2/UHFFFAOYSA-N/2/ezvlpJU/TS/CONFS/cjaxPoERKUQcK/Z/00',
],
[
     # ['[CH3],', '[HH],'],
     # ['C', '[H],'],
     ['InChI=1S/CH3/h1H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3.H2/MDUSDFXREFXETQ/0_0/2_1/UHFFFAOYSA-N/CH4.H/HXBDELFRWIQQII/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cDTzqa9SCmXvZ/Z/00',
],
[
     # ['[CH3],', 'O'],
     # ['C', '[OH],'],
     ['InChI=1S/CH3/h1H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3.H2O/SMHISIZROZUMKF/0_0/2_1/UHFFFAOYSA-N/CH4.HO/OQSRSJPKJOLRBX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c-k2ttmgJao_K/Z/00',
],
[
     # ['C[O],', 'C'],
     # ['CO', '[CH3],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.CH4/AGXRHOCDCQWMFD/0_0/2_1/UHFFFAOYSA-N/CH4O.CH3/ZCLSVULFHKBZIQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ckTygaI-yXF0P/Z/00',
],
[
     # ['C[O],', 'C'],
     # ['CO', '[CH3],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.CH4/AGXRHOCDCQWMFD/0_0/2_1/UHFFFAOYSA-N/CH4O.CH3/ZCLSVULFHKBZIQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ckTygaI-yXF0P/Z/00',
],
[
     # ['[CH2],O', 'C'],
     # ['CO', '[CH3],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.CH4/YZZBBEYQYLYTEQ/0_0/2_1/UHFFFAOYSA-N/CH4O.CH3/ZCLSVULFHKBZIQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cItXZAve8sxEE/Z/00',
],
[
     # ['[CH2],O', 'Cl'],
     # ['CO', '[Cl],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/Cl'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.ClH/AUPNOHLUZUSJBL/0_0/2_1/UHFFFAOYSA-N/CH4O.Cl/GBZGZYCOLUISIG/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cSO1vsapsIta7/Z/00',
],
[
     # ['C[O],', 'Cl'],
     # ['CO', '[Cl],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/Cl'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.ClH/NJRMHSANCWDHIH/0_0/2_1/UHFFFAOYSA-N/CH4O.Cl/GBZGZYCOLUISIG/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cCYJpq9v4DTIb/Z/00',
],
[
     # ['C[O],', 'Cl'],
     # ['CO', '[Cl],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/Cl'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.ClH/NJRMHSANCWDHIH/0_0/2_1/UHFFFAOYSA-N/CH4O.Cl/GBZGZYCOLUISIG/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cCYJpq9v4DTIb/Z/00',
],
[
     # ['C[O],', '[HH],'],
     # ['CO', '[H],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2/CLBSTEJXMSLHPG/0_0/2_1/UHFFFAOYSA-N/CH4O.H/OIDGHIWDBOZRPL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cTg_L1WJRotmk/Z/00',
],
[
     # ['C[O],', '[HH],'],
     # ['CO', '[H],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2/CLBSTEJXMSLHPG/0_0/2_1/UHFFFAOYSA-N/CH4O.H/OIDGHIWDBOZRPL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cTg_L1WJRotmk/Z/00',
],
[
     # ['[CH2],O', '[HH],'],
     # ['CO', '[H],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2/LYMPBMURRRVRFL/0_0/2_1/UHFFFAOYSA-N/CH4O.H/OIDGHIWDBOZRPL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cX4pwpm7QK09e/Z/00',
],
[
     # ['[CH2],O', '[HH],'],
     # ['CO', '[H],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2/LYMPBMURRRVRFL/0_0/2_1/UHFFFAOYSA-N/CH4O.H/OIDGHIWDBOZRPL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cX4pwpm7QK09e/Z/00',
],
[
     # ['C[O],', 'O'],
     # ['CO', '[OH],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2O/TYTXIEUWLZUDPD/0_0/2_1/UHFFFAOYSA-N/CH4O.HO/ZLSJGHIMHWDPNA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgY1ta0KjERjy/Z/00',
],
[
     # ['[CH2],O', 'O'],
     # ['CO', '[OH],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2O/WYLNZMAZETZTPE/0_0/2_1/UHFFFAOYSA-N/CH4O.HO/ZLSJGHIMHWDPNA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgF9JmBJHyH_S/Z/00',
],
[
     # ['[CH2],O'],
     # ['C=O', '[H],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O/CBOIHMRHGLHBPB/0/2/UHFFFAOYSA-N/CH2O.H/KXHBQQZVFZEZFF/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ca_gizQ-Z4vAF/Z/00',
],
[
     # ['C[O],'],
     # ['C=O', '[H],'],
     ['InChI=1S/CH3O/c1-2/h1H3'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O/GRVDJDISBSALJP/0/2/UHFFFAOYSA-N/CH2O.H/KXHBQQZVFZEZFF/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c8Kkzd-g5nDya/Z/00',
],
[
     # ['C[O],'],
     # ['[CH2],O'],
     ['InChI=1S/CH3O/c1-2/h1H3'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O/GRVDJDISBSALJP/0/2/UHFFFAOYSA-N/CH3O/CBOIHMRHGLHBPB/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpknadaarS-_9/Z/00',
],
[
     # ['C', '[CH3],'],
     # ['C', '[CH3],'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH4.CH3/MPTFDWPVYTULLF/0_0/1_2/UHFFFAOYSA-N/CH4.CH3/MPTFDWPVYTULLF/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c2541Zx7y79Ta/Z/00',
],
[
     # ['[CH],=O'],
     # ['[C-],#[O+],', '[H],'],
     ['InChI=1S/CHO/c1-2/h1H'],
     ['InChI=1S/CO/c1-2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CHO/CFHIDWOYWUOIHU/0/2/UHFFFAOYSA-N/CO.H/VOKSOUSYRMTVCE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOi5ParvKFKTQ/Z/00',
],
[
     # ['[CH],=O'],
     # ['[C-],#[O+],', '[H],'],
     ['InChI=1S/CHO/c1-2/h1H'],
     ['InChI=1S/CO/c1-2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CHO/CFHIDWOYWUOIHU/0/2/UHFFFAOYSA-N/CO.H/VOKSOUSYRMTVCE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOi5ParvKFKTQ/Z/00',
],
[
     # ['CCOCC', '[Cl],'],
     # ['[CH2],COCC', 'Cl'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/Cl'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h1,3-4H2,2H3', 'InChI=1S/ClH/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.Cl/HHYRASQKFQLAFK/0_0/1_2/UHFFFAOYSA-N/C4H9O.ClH/PSOIYQVSTXPDQX/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c04PL2dN5uhFk/Z/00',
]
]

fails = 
[
     # ['CCCCC[CH],CCCCCC', 'C'],
     # ['CCCCCCCCCCCC', '[CH3],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.CH4/AAPQRXZQGWEZRG/0_0/2_1/UHFFFAOYSA-N/C12H26.CH3/MCJAOFSAPTXBFZ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cEEpVdsSGxhhs/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', 'C'],
     # ['CCCCCCCCCCCC', '[CH3],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.CH4/ASBPETKXDGXHAS/0_0/2_1/UHFFFAOYSA-N/C12H26.CH3/MCJAOFSAPTXBFZ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cv1-61MHEMSfZ/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'C'],
     # ['CCCCCCCCCCCC', '[CH3],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.CH4/KSCULZODTJBOEZ/0_0/2_1/UHFFFAOYSA-N/C12H26.CH3/MCJAOFSAPTXBFZ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cbT4DlftL-FC9/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/DFAXIAFEKRBNIW/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cbhxR_Bp4YbEY/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/DFAXIAFEKRBNIW/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cbhxR_Bp4YbEY/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/FWGAWEOTTFYPIM/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c7owVu4hCz_Ep/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/FWGAWEOTTFYPIM/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c7owVu4hCz_Ep/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/JKOFUMWGLWUETI/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c4W1Li4w-J_Vx/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/NEZIQCLFGSOSAH/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cJBgSyjmU-40a/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/NEZIQCLFGSOSAH/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cJBgSyjmU-40a/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/NSAMIFBPMFLPEM/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cnQ2HALtswwC3/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/NSAMIFBPMFLPEM/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cnQ2HALtswwC3/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/TYZYUZRJZLYPEP/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/ccON58LktrVnR/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', '[HH],'],
     # ['CCCCCCCCCCCC', '[H],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2/TYZYUZRJZLYPEP/0_0/2_1/UHFFFAOYSA-N/C12H26.H/ZGAMHLWDMNACOE/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/ccON58LktrVnR/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/JZABJFVQNVCYCP/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cpsJxRvcMYbWx/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/JZABJFVQNVCYCP/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cpsJxRvcMYbWx/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/KBMXFRTXJGGTRG/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cyGqMyUukXJ6l/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/KBMXFRTXJGGTRG/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cyGqMyUukXJ6l/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/NDSPOJVKMHAPTB/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c8zSWDOCl0hm_/Z/00',
],
[
     # ['[CH2],CCCCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/NDSPOJVKMHAPTB/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c8zSWDOCl0hm_/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/SFTZGZQDEREJJO/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c9FBlL6kkqK3V/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/SFTZGZQDEREJJO/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c9FBlL6kkqK3V/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/UORSQPCPDMZTCN/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cGEXoZq29H0gB/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/UORSQPCPDMZTCN/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cGEXoZq29H0gB/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/VDSUOIBCWUGMNU/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cy6vEe74Z9CBy/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', 'O'],
     # ['CCCCCCCCCCCC', '[OH],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O/VDSUOIBCWUGMNU/0_0/2_1/UHFFFAOYSA-N/C12H26.HO/APYCEKLDDDRQRK/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cy6vEe74Z9CBy/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/GWVXNSKTIQAPQO/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cneJ2NQ-cTnuE/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/GWVXNSKTIQAPQO/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cneJ2NQ-cTnuE/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/JZBIBIGCWXLSQH/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cwb20yYV-Pp8-/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/JZBIBIGCWXLSQH/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cwb20yYV-Pp8-/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/NQXKNKRBJSJHEQ/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c2RCxthTKKduT/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/ZHXAUVOLZVRYDK/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cykSF6U6KlJN-/Z/00',
],
[
     # ['CCCC[CH],CCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h9H,3-8,10-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/ZHXAUVOLZVRYDK/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cykSF6U6KlJN-/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', 'OO'],
     # ['CCCCCCCCCCCC', '[O],O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.H2O2/ZSAYJKOKCBDTMP/0_0/2_1/UHFFFAOYSA-N/C12H26.HO2/QDJWAPYTOVEPPJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cU6KVGTehW7vm/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/HULDITQIPBSMHF/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cWm9G87C98gsN/Z/00',
],
[
     # ['C[CH],CCCCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,4-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/HULDITQIPBSMHF/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cWm9G87C98gsN/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/JTYKGCDIQGRUCU/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/c6lE4lmT4oVvd/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/JTYKGCDIQGRUCU/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/c6lE4lmT4oVvd/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/LFDWMPGZVNMVJB/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/crPweX1kRPPpF/Z/00',
],
[
     # ['CCC[CH],CCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h7H,3-6,8-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/LFDWMPGZVNMVJB/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/crPweX1kRPPpF/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/UXURQUKKAAERTP/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cIXM5TpS_aua9/Z/00',
],
[
     # ['CC[CH],CCCCCCCCC', '[OH],'],
     # ['CCCCCCCCCCCC', '[O],'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h5H,3-4,6-12H2,1-2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO/UXURQUKKAAERTP/0_0/2_2/UHFFFAOYSA-N/C12H26.O/CVYNBVMJLPTTFD/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cIXM5TpS_aua9/Z/00',
],
[
     # ['CCCCC[CH],CCCCCC', '[O],O'],
     # ['CCCCCCCCCCCC', 'O=O'],
     ['InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h11H,3-10,12H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     ['InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3', 'InChI=1S/O2/c1-2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C12H25.HO2/ONAHQIBCNINUCJ/0_0/2_2/UHFFFAOYSA-N/C12H26.O2/YYRKFHIZGCUMLY/0_0/1_3/UHFFFAOYSA-N/3/u-ulpJU/TS/CONFS/cu86RDSKcTTMn/Z/00',
],
[
     # ['C[C],=O', 'C'],
     # ['CC=O', '[CH3],'], 
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.CH4/OPSRBPPRJMVANT/0_0/2_1/UHFFFAOYSA-N/C2H4O.CH3/CGDXIEZXDKGIOA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cxJpVk2BWMTC8/Z/00',
],
[
     # ['C=C[O],', 'C'],
     # ['CC=O', '[CH3],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.CH4/WIRHZVHWLINXAP/0_0/2_1/UHFFFAOYSA-N/C2H4O.CH3/CGDXIEZXDKGIOA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMDqxOn6syV0b/Z/00',
],
[
     # ['C=C[O],', '[HH],'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2/MLPIYCPSYCMVKD/0_0/2_1/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cxHLyzGtjKe7N/Z/00',
],
[
     # ['C[C],=O', '[HH],'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2/OAUXQTHVBDKAQI/0_0/2_1/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cmloZpqMh-CAh/Z/00',
],
[
     # ['C[C],=O', '[HH],'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2/OAUXQTHVBDKAQI/0_0/2_1/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cmloZpqMh-CAh/Z/00',
],
[
     # ['C[C],=O', 'O'],
     # ['CC=O', '[OH],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2O/WVZIMQZWEVDUHA/0_0/2_1/UHFFFAOYSA-N/C2H4O.HO/DQIRUQPUUCQTAO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cts7hnn_qfrrx/Z/00',
],
[
     # ['C[C],=O', 'O'],
     # ['CC=O', '[OH],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2O/WVZIMQZWEVDUHA/0_0/2_1/UHFFFAOYSA-N/C2H4O.HO/DQIRUQPUUCQTAO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cts7hnn_qfrrx/Z/00',
],
[
     # ['C=C[O],', 'O'],
     # ['CC=O', '[OH],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O.H2O/WWJJSEUJGNKRTQ/0_0/2_1/UHFFFAOYSA-N/C2H4O.HO/DQIRUQPUUCQTAO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cCISnE0hdmcb-/Z/00',
],
[
     # ['C=C[O],'],
     # ['C=C=O', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/FATAVLOOLIRUNA/0/2/UHFFFAOYSA-N/C2H2O.H/ZMWKDCGINXNQGE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIj7dFqPpkvz9/Z/00',
],
[
     # ['C=C[O],'],
     # ['C=[C],O'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/FATAVLOOLIRUNA/0/2/UHFFFAOYSA-N/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cmAp8Ql4-coZv/Z/00',
],
[
     # ['C=[C],O'],
     # ['C#CO', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1,3H', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/C2H2O.H/SJRVJVQDTRWPBE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cebLWUhljc9f3/Z/00',
],
[
     # ['C=[C],O'],
     # ['C=C=O', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/C2H2O.H/ZMWKDCGINXNQGE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cGNyuS-ch9R0X/Z/00',
],
[
     # ['C[C],=O'],
     # ['C=C=O', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/TUCNEACPLKLKNU/0/2/UHFFFAOYSA-N/C2H2O.H/ZMWKDCGINXNQGE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cJPDE44sVHtyR/Z/00',
],
[
     # ['C[C],=O'],
     # ['C=C[O],'],
     ['InChI=1S/C2H3O/c1-2-3/h2H,1H2'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/TUCNEACPLKLKNU/0/2/UHFFFAOYSA-N/C2H3O/FATAVLOOLIRUNA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c6QC3LkQrttk7/Z/00',
],
[
     # ['C[C],=O'],
     # ['C=[C],O'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/TUCNEACPLKLKNU/0/2/UHFFFAOYSA-N/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cz7egysv5Ea2g/Z/00',
],
[
     # ['C[C],=O'],
     # ['[C-],#[O+],', '[CH3],'],
     ['InChI=1S/CO/c1-2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H3O/c1-2-3/h1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/TUCNEACPLKLKNU/0/2/UHFFFAOYSA-N/CO.CH3/ADIKVFIUMJUFDS/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOgCIg0uUvuqm/Z/00',
],
[
     # ['[CH],=CO'],
     # ['C#CO', '[H],'],
     ['InChI=1S/C2H2O/c1-2-3/h1,3H', 'InChI=1S/H'],
     ['InChI=1S/C2H3O/c1-2-3/h1-3H'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/UHAMPRMMGCNGCH/0/2/UHFFFAOYSA-N/C2H2O.H/SJRVJVQDTRWPBE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cerMwtg2hkgx4/Z/00',
],
[
     # ['[CH],=CO'],
     # ['C=[C],O'],
     ['InChI=1S/C2H3O/c1-2-3/h1-3H'],
     ['InChI=1S/C2H3O/c1-2-3/h3H,1H2'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H3O/UHAMPRMMGCNGCH/0/2/UHFFFAOYSA-N/C2H3O/QNCSIOQOWBORKW/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/chEeYr8yL1Lz1/Z/00',
],
[
     # ['[CH2],C', 'C'],
     # ['CC', '[CH3],'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.CH4/RUEWELRENJENNZ/0_0/2_1/UHFFFAOYSA-N/C2H6.CH3/JMUVFCWRYPDCKL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cCcB9xIAtvmW2/Z/00',
],
[
     # ['[CH2],C', 'Cl'],
     # ['CC', '[Cl],'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.ClH/MUUQIYINKLETSH/0_0/2_1/UHFFFAOYSA-N/C2H6.Cl/OPDVEGSRFDDNFJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/ciIFJQ4NlVOth/Z/00',
],
[
     # ['[CH2],C', '[HH],'],
     # ['CC', '[H],'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.H2/AZYGZKNHAUXYNZ/0_0/2_1/UHFFFAOYSA-N/C2H6.H/LTIIYKNOQWYAPP/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cxb3qn_HbKrg7/Z/00',
],
[
     # ['[CH2],C', '[HH],'],
     # ['CC', '[H],'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.H2/AZYGZKNHAUXYNZ/0_0/2_1/UHFFFAOYSA-N/C2H6.H/LTIIYKNOQWYAPP/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cxb3qn_HbKrg7/Z/00',
],
[
     # ['[CH2],C', 'O'],
     # ['CC', '[OH],'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.H2O/KVAJJDGMKKGZOJ/0_0/2_1/UHFFFAOYSA-N/C2H6.HO/WSNWQMSECHDLSY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/czPhPUGF1MAsA/Z/00',
],
[
     # ['[CH2],C', 'O'],
     # ['CC', '[OH],'],
     ['InChI=1S/C2H6/c1-2/h1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5.H2O/KVAJJDGMKKGZOJ/0_0/2_1/UHFFFAOYSA-N/C2H6.HO/WSNWQMSECHDLSY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/czPhPUGF1MAsA/Z/00',
],
[
     # ['[CH2],C'],
     # ['C=C', '[H],'],
     ['InChI=1S/C2H4/c1-2/h1-2H2', 'InChI=1S/H'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5/QUPDWYMUPZLYJZ/0/2/UHFFFAOYSA-N/C2H4.H/WKQPFNWEHKWXHY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c85cNMdYL1sWQ/Z/00',
],
[
     # ['C[CH],O', 'C'],
     # ['CCO', '[CH3],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.CH4/DFIFMXKOMWJMTI/0_0/2_1/UHFFFAOYSA-N/C2H6O.CH3/GJNGZCTXZDYVIR/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/coq5ew3_MWQQX/Z/00',
],
[
     # ['[CH2],CO', 'C'],
     # ['CCO', '[CH3],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.CH4/JDZZHTRWXLCFQX/0_0/2_1/UHFFFAOYSA-N/C2H6O.CH3/GJNGZCTXZDYVIR/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c252Lra9kagv7/Z/00',
],
[
     # ['CC[O],', 'C'],
     # ['CCO', '[CH3],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.CH4/ZHWZVQKUASXLCA/0_0/2_1/UHFFFAOYSA-N/C2H6O.CH3/GJNGZCTXZDYVIR/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/csfsMfoBSe079/Z/00',
],
[
     # ['CC[O],', 'C'],
     # ['CCO', '[CH3],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.CH4/ZHWZVQKUASXLCA/0_0/2_1/UHFFFAOYSA-N/C2H6O.CH3/GJNGZCTXZDYVIR/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/csfsMfoBSe079/Z/00',
],
[
     # ['C[CH],O', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/ClH/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/GKIQHUSCZUKWGC/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cPGaDEERlSywG/Z/00',
],
[
     # ['C[CH],O', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/ClH/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/GKIQHUSCZUKWGC/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cPGaDEERlSywG/Z/00',
],
[
     # ['CC[O],', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/LPSMGZAWXHCPPZ/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1hzpvitTHlZv/Z/00',
],
[
     # ['CC[O],', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/LPSMGZAWXHCPPZ/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1hzpvitTHlZv/Z/00',
],
[
     # ['[CH2],CO', 'Cl'],
     # ['CCO', '[Cl],'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/QDGISQRWGSGSPW/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/LUJULUIUNNBXKV/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c6ffobFZ5y5JS/Z/00',
],
[
     # ['[CH2],OC', 'Cl'],
     # ['COC', '[Cl],'],
     ['InChI=1S/C2H5O/c1-3-2/h1H2,2H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C2H6O/c1-3-2/h1-2H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.ClH/WWCSVBATJMBJPB/0_0/2_1/UHFFFAOYSA-N/C2H6O.Cl/TXNXJGONABHXKA/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cIekED3DMwiyE/Z/00',
],
[
     # ['[CH2],CO', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/FZABSOLOMDOAEL/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cJbo3HEQTSLik/Z/00',
],
[
     # ['C[CH],O', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/JPJMOSAZPDYUIC/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cqEVQ1nDznuqy/Z/00',
],
[
     # ['C[CH],O', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/JPJMOSAZPDYUIC/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cqEVQ1nDznuqy/Z/00',
],
[
     # ['CC[O],', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/QWKTYMGWPVTQHK/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cva1KU2rfRb3s/Z/00',
],
[
     # ['CC[O],', '[HH],'],
     # ['CCO', '[H],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2/QWKTYMGWPVTQHK/0_0/2_1/UHFFFAOYSA-N/C2H6O.H/JNCRXHBFBKUOMK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cva1KU2rfRb3s/Z/00',
],
[
     # ['C[CH],O', 'O'],
     # ['CCO', '[OH],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2O/DTLRCKDVJFYVHS/0_0/2_1/UHFFFAOYSA-N/C2H6O.HO/DCQKEGNKQRYGIY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cKkZEbrDndLgP/Z/00',
],
[
     # ['[CH2],CO', 'O'],
     # ['CCO', '[OH],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2O/GTNWPNQTNAVBFW/0_0/2_1/UHFFFAOYSA-N/C2H6O.HO/DCQKEGNKQRYGIY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cZIfLI1Zukr84/Z/00',
],
[
     # ['CC[O],', 'O'],
     # ['CCO', '[OH],'],
     ['InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O.H2O/RYLQAYRNAFTTDU/0_0/2_1/UHFFFAOYSA-N/C2H6O.HO/DCQKEGNKQRYGIY/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c1-foDDVZUJfY/Z/00',
],
[
     # ['C[CH],O'],
     # ['C=CO', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/GAWIXWVDTYZWAW/0/2/UHFFFAOYSA-N/C2H4O.H/ZACOFZXWXHUXGS/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cyC9zOcR91iiQ/Z/00',
],
[
     # ['C[CH],O'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/GAWIXWVDTYZWAW/0/2/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/co1XuSfIgwD5T/Z/00',
],
[
     # ['C[CH],O'],
     # ['[CH2],CO'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/GAWIXWVDTYZWAW/0/2/UHFFFAOYSA-N/C2H5O/HVFGPIFTSJJAKK/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c8LukhA7fD5UX/Z/00',
],
[
     # ['C[CH],O'],
     # ['CC[O],'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2-3H,1H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/GAWIXWVDTYZWAW/0/2/UHFFFAOYSA-N/C2H5O/VOLGAXAGEUPBDM/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ck-MfFJGsUlYr/Z/00',
],
[
     # ['[CH2],CO'],
     # ['C=C', '[OH],'],
     ['InChI=1S/C2H4/c1-2/h1-2H2', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/HVFGPIFTSJJAKK/0/2/UHFFFAOYSA-N/C2H4.HO/LSRPWCQIPXXDLE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIOGPM_PWrL0_/Z/00',
],
[
     # ['[CH2],CO'],
     # ['C=CO', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/HVFGPIFTSJJAKK/0/2/UHFFFAOYSA-N/C2H4O.H/ZACOFZXWXHUXGS/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cGnlqm522h4SW/Z/00',
],
[
     # ['CC[O],'],
     # ['CC=O', '[H],'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/H'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/VOLGAXAGEUPBDM/0/2/UHFFFAOYSA-N/C2H4O.H/ZYUQWGNPABHJHI/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cZ_bXXChLjvz2/Z/00',
],
[
     # ['CC[O],'],
     # ['[CH2],CO'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/VOLGAXAGEUPBDM/0/2/UHFFFAOYSA-N/C2H5O/HVFGPIFTSJJAKK/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIa9EBHO_GcaZ/Z/00',
],
[
     # ['CC[O],'],
     # ['C=O', '[CH3],'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C2H5O/c1-2-3/h2H2,1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C2H5O/VOLGAXAGEUPBDM/0/2/UHFFFAOYSA-N/CH2O.CH3/GTJKXABGVKLTLW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cwiPNZ3Pw8cM7/Z/00',
],
[
     # ['[CH],=C(C)O', 'C'],
     # ['C=C(C)O', '[CH3],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/FAAUXMITXSNAMK/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/FXCFHNXVLLFOLK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c21vGmDZZ0prt/Z/00',
],
[
     # ['[CH2],C(=C)O', 'C'],
     # ['C=C(C)O', '[CH3],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/WQYDVPVTAFJPCQ/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/FXCFHNXVLLFOLK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgXKR4i9HaLJJ/Z/00',
],
[
     # ['C=C(C)[O],', 'C'],
     # ['CC(C)=O', '[CH3],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/CH3/h1H3'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/YHOMETWLUQHRHZ/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/DQZMNPLZKAOISA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cRXd-MuyuYWGz/Z/00',
],
[
     # ['C=C(C)[O],', 'C'],
     # ['C=C(C)O', '[CH3],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/YHOMETWLUQHRHZ/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/FXCFHNXVLLFOLK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c2Z2z2hSKf8ci/Z/00',
],
[
     # ['C=C(C)[O],', 'C'],
     # ['C=C(C)O', '[CH3],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.CH4/YHOMETWLUQHRHZ/0_0/2_1/UHFFFAOYSA-N/C3H6O.CH3/FXCFHNXVLLFOLK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c2Z2z2hSKf8ci/Z/00',
],
[
     # ['[CH],=C(C)O', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/DFDZVEGSUZCRMK/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c_v3H2Z7M1HwU/Z/00',
],
[
     # ['C=C(C)[O],', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/DWUGGFDVIAJDAM/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c-w1Ep8SRIR3M/Z/00',
],
[
     # ['C=C(C)[O],', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/DWUGGFDVIAJDAM/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c-w1Ep8SRIR3M/Z/00',
],
[
     # ['C=C(C)[O],', '[HH],'],
     # ['CC(C)=O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/DWUGGFDVIAJDAM/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/PUNIHSFZSDXTSH/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOa78EGR0wRcF/Z/00',
],
[
     # ['[CH2],C(=C)O', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/MEWJMIMRRWYBPT/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cKNDlgEvd5TXK/Z/00',
],
[
     # ['[CH2],C(=C)O', '[HH],'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2/MEWJMIMRRWYBPT/0_0/2_1/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cKNDlgEvd5TXK/Z/00',
],
[
     # ['[CH],=C(C)O', 'O'],
     # ['C=C(C)O', '[OH],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/NLJSTXRGTXQOFL/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/FMKOEFMNSGAVLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cV4QQZ8S9w_as/Z/00',
],
[
     # ['[CH],=C(C)O', 'O'],
     # ['C=C(C)O', '[OH],'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1,4H,2H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/HO/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/NLJSTXRGTXQOFL/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/FMKOEFMNSGAVLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cV4QQZ8S9w_as/Z/00',
],
[
     # ['C=C(C)[O],', 'O'],
     # ['CC(C)=O', '[OH],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/SCJFJTBRRDSGSD/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/CYCZRCUQQXFNCW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ckM8l8ImmREev/Z/00',
],
[
     # ['C=C(C)[O],', 'O'],
     # ['C=C(C)O', '[OH],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/SCJFJTBRRDSGSD/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/FMKOEFMNSGAVLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgrhkewSk6UKW/Z/00',
],
[
     # ['[CH2],C(=C)O', 'O'],
     # ['C=C(C)O', '[OH],'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O.H2O/ZUGHQNAKQLTJFN/0_0/2_1/UHFFFAOYSA-N/C3H6O.HO/FMKOEFMNSGAVLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7vEwyi7gjnpc/Z/00',
],
[
     # ['C=C(C)[O],'],
     # ['C=C=O', '[CH3],'],
     ['InChI=1S/C2H2O/c1-2-3/h1H2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O/HNUKTDKISXPDPA/0/2/UHFFFAOYSA-N/C2H2O.CH3/ROUMELZHQOVFJC/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cPI5UX8J__MBE/Z/00',
],
[
     # ['C=C(C)[O],'],
     # ['[CH2],C(=C)O'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2'],
     ['InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O/HNUKTDKISXPDPA/0/2/UHFFFAOYSA-N/C3H5O/WTBVKCHODKEFOM/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cdTRmBfKN5nrd/Z/00',
],
[
     # ['[CH2],C(=C)O'],
     # ['C=C=C', '[OH],'],
     ['InChI=1S/C3H4/c1-3-2/h1-2H2', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H5O/c1-3(2)4/h4H,1-2H2'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H5O/WTBVKCHODKEFOM/0/2/UHFFFAOYSA-N/C3H4.HO/UEVIJEOYOCWDCA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMPjUPSHHO2BG/Z/00',
],
[
     # ['[CH2],CC', 'C'],
     # ['CCC', '[CH3],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.CH4/GRQBSOCOJMIGCG/0_0/2_1/UHFFFAOYSA-N/C3H8.CH3/BNDRIAPNDKXZCB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cXq9fz7vYddS6/Z/00',
],
[
     # ['C[CH],C', 'C'],
     # ['CCC', '[CH3],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.CH4/NGUMPJZKVAYGSW/0_0/2_1/UHFFFAOYSA-N/C3H8.CH3/BNDRIAPNDKXZCB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c1FPw18Sbpg67/Z/00',
],
[
     # ['C[CH],C', 'Cl'],
     # ['CCC', '[Cl],'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.ClH/MNMBNTUXXKCINY/0_0/2_1/UHFFFAOYSA-N/C3H8.Cl/UPBLAVFWWWKVAJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0YMCpyNSMiNt/Z/00',
],
[
     # ['[CH2],CC', 'Cl'],
     # ['CCC', '[Cl],'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/Cl'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.ClH/XZCAWFMZHKEJCD/0_0/2_1/UHFFFAOYSA-N/C3H8.Cl/UPBLAVFWWWKVAJ/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cL36qY1yxKqMJ/Z/00',
],
[
     # ['[CH2],CC', '[HH],'],
     # ['CCC', '[H],'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2/OOFHSPZRBDWYTD/0_0/2_1/UHFFFAOYSA-N/C3H8.H/HUJGSBJJMJGGRX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cSwlD_PjykSdc/Z/00',
],
[
     # ['[CH2],CC', '[HH],'],
     # ['CCC', '[H],'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2/OOFHSPZRBDWYTD/0_0/2_1/UHFFFAOYSA-N/C3H8.H/HUJGSBJJMJGGRX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cSwlD_PjykSdc/Z/00',
],
[
     # ['C[CH],C', '[HH],'],
     # ['CCC', '[H],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2/XIAUYTNEJOZPQS/0_0/2_1/UHFFFAOYSA-N/C3H8.H/HUJGSBJJMJGGRX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/coC9G8PlRxW6J/Z/00',
],
[
     # ['C[CH],C', '[HH],'],
     # ['CCC', '[H],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2/XIAUYTNEJOZPQS/0_0/2_1/UHFFFAOYSA-N/C3H8.H/HUJGSBJJMJGGRX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/coC9G8PlRxW6J/Z/00',
],
[
     # ['[CH2],CC', 'O'],
     # ['CCC', '[OH],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2O/AUZBWHOFGLJBPE/0_0/2_1/UHFFFAOYSA-N/C3H8.HO/NZBFINHRVZBCME/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpCnNQ1qASRsO/Z/00',
],
[
     # ['[CH2],CC', 'O'],
     # ['CCC', '[OH],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2O/AUZBWHOFGLJBPE/0_0/2_1/UHFFFAOYSA-N/C3H8.HO/NZBFINHRVZBCME/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpCnNQ1qASRsO/Z/00',
],
[
     # ['C[CH],C', 'O'],
     # ['CCC', '[OH],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2O/WKDCVMIBWBWKPP/0_0/2_1/UHFFFAOYSA-N/C3H8.HO/NZBFINHRVZBCME/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cYbttyXAnIOjA/Z/00',
],
[
     # ['C[CH],C', 'O'],
     # ['CCC', '[OH],'],
     ['InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7.H2O/WKDCVMIBWBWKPP/0_0/2_1/UHFFFAOYSA-N/C3H8.HO/NZBFINHRVZBCME/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cYbttyXAnIOjA/Z/00',
],
[
     # ['C[CH],C'],
     # ['C=CC', '[H],'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7/HNUALPPJLMYHDK/0/2/UHFFFAOYSA-N/C3H6.H/MULOCOKNWSNATD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgTz2J1vQ6Ki6/Z/00',
],
[
     # ['[CH2],CC'],
     # ['C=C', '[CH3],'],
     ['InChI=1S/C2H4/c1-2/h1-2H2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7/OCBFFGCSTGGPSQ/0/2/UHFFFAOYSA-N/C2H4.CH3/UDSGDVFEQYPMNF/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cGEx2pxOOIq7r/Z/00',
],
[
     # ['[CH2],CC'],
     # ['C=CC', '[H],'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/H'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7/OCBFFGCSTGGPSQ/0/2/UHFFFAOYSA-N/C3H6.H/MULOCOKNWSNATD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cQNW6YVhUqZc_/Z/00',
],
[
     # ['[CH2],CC'],
     # ['C[CH],C'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3'],
     ['InChI=1S/C3H7/c1-3-2/h3H,1-2H3'],
     'mig',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7/OCBFFGCSTGGPSQ/0/2/UHFFFAOYSA-N/C3H7/HNUALPPJLMYHDK/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgd0k6Y8kQk3J/Z/00',
],
[
     # ['[CH2],[C@H],(C)O', 'C'],
     # ['CC(C)O', '[CH3],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m1/s1', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/ATKPJHCITAURQU/0_0/2_1/AENDTGMFSA-N/C3H8O.CH3/RDNIFOJLXJXHEW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cQxCKiMdtuouW/Z/00',
],
[
     # ['CC(C)[O],', 'C'],
     # ['CC(C)O', '[CH3],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/MPBIXXTXMHXQEI/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/RDNIFOJLXJXHEW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cygmO_u4k15px/Z/00',
],
[
     # ['CC(C)[O],', 'C'],
     # ['CC(C)O', '[CH3],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/MPBIXXTXMHXQEI/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/RDNIFOJLXJXHEW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cygmO_u4k15px/Z/00',
],
[
     # ['[CH2],CCO', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/NKLBACIUFZRREP/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7Gcn2szA6IYj/Z/00',
],
[
     # ['C[C],(C)O', 'C'],
     # ['CC(C)O', '[CH3],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/NQWVVTZKLGGGPK/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/RDNIFOJLXJXHEW/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIaCNw3cHrbek/Z/00',
],
[
     # ['CC[CH],O', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/OAHFXDUHDMVUFD/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cM4SjndfLWV9P/Z/00',
],
[
     # ['C[CH],CO', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/RRYOJYURKGTNOE/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cNORSdQo6mF4O/Z/00',
],
[
     # ['CCC[O],', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/XDRNMKKTXXIKEZ/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cfwFwF0nFD8bk/Z/00',
],
[
     # ['CCC[O],', 'C'],
     # ['CCCO', '[CH3],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/CH4/h1H4'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.CH4/XDRNMKKTXXIKEZ/0_0/2_1/UHFFFAOYSA-N/C3H8O.CH3/JIEVOEDQAJUVDK/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cfwFwF0nFD8bk/Z/00',
],
[
     # ['[CH2],CCO', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/AOTCHQGQEPLISY/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/clQxaM3GCE0qV/Z/00',
],
[
     # ['[CH2],CCO', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/AOTCHQGQEPLISY/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/clQxaM3GCE0qV/Z/00',
],
[
     # ['CCC[O],', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/FTZHMWWNVCKRSY/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cm4GpfSKXIwt4/Z/00',
],
[
     # ['CCC[O],', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/FTZHMWWNVCKRSY/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cm4GpfSKXIwt4/Z/00',
],
[
     # ['C[CH],CO', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/ISSYEHFTGXCFCE/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/clXiGUr9YubXt/Z/00',
],
[
     # ['C[CH],CO', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/ISSYEHFTGXCFCE/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/clXiGUr9YubXt/Z/00',
],
[
     # ['[CH2],[C@H],(C)O', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m1/s1', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/OCOTXOHICAOJJH/0_0/2_1/AENDTGMFSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cB4dUJ5DDKHau/Z/00',
],
[
     # ['CC(C)[O],', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/PDURACYGGQILOP/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/czILzjQm6BVKr/Z/00',
],
[
     # ['CC(C)[O],', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/PDURACYGGQILOP/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/czILzjQm6BVKr/Z/00',
],
[
     # ['C[C],(C)O', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/QHPGDJDPGJJFLD/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cFEe52msKhYRV/Z/00',
],
[
     # ['C[C],(C)O', '[HH],'],
     # ['CC(C)O', '[H],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/QHPGDJDPGJJFLD/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/YPBCKSJTCGVTKO/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cFEe52msKhYRV/Z/00',
],
[
     # ['CC[CH],O', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/VIGZAZGHTSFBDO/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7oK0-8BFps9o/Z/00',
],
[
     # ['CC[CH],O', '[HH],'],
     # ['CCCO', '[H],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3', 'InChI=1S/H2/h1H'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2/VIGZAZGHTSFBDO/0_0/2_1/UHFFFAOYSA-N/C3H8O.H/HGCIFESEWSOQSD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7oK0-8BFps9o/Z/00',
],
[
     # ['[CH2],CCO', 'O'],
     # ['CCCO', '[OH],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/IVMFKWVNHGUEFI/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/VVMCQJNADXMDGU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c_2RR6mtovsjV/Z/00',
],
[
     # ['CCC[O],', 'O'],
     # ['CCCO', '[OH],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/LXNXXKAODHFYPK/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/VVMCQJNADXMDGU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c5HJd5jFaa-5v/Z/00',
],
[
     # ['C[C],(C)O', 'O'],
     # ['CC(C)O', '[OH],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/NYIAMMFZHSDLGK/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/MRSNNAPJSXBFHQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ccj4RVI55c4a5/Z/00',
],
[
     # ['CC[CH],O', 'O'],
     # ['CCCO', '[OH],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/OWUCBHWNINGEFJ/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/VVMCQJNADXMDGU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cq8ER7M3fEhEi/Z/00',
],
[
     # ['[CH2],[C@H],(C)O', 'O'],
     # ['CC(C)O', '[OH],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m1/s1', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/ULDIABNOAUBTEE/0_0/2_1/AENDTGMFSA-N/C3H8O.HO/MRSNNAPJSXBFHQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpGsK5PxugIUV/Z/00',
],
[
     # ['C[CH],CO', 'O'],
     # ['CCCO', '[OH],'],
     ['InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/YPOFRBFPKPEPER/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/VVMCQJNADXMDGU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnrh6BnnkfqlV/Z/00',
],
[
     # ['CC(C)[O],', 'O'],
     # ['CC(C)O', '[OH],'],
     ['InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3', 'InChI=1S/H2O/h1H2'],
     'abst',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O.H2O/YPPLFIIPTPXVRI/0_0/2_1/UHFFFAOYSA-N/C3H8O.HO/MRSNNAPJSXBFHQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cQ7T4MY8GEgwC/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['C=CO', '[CH3],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/CH3/h1H3'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C2H4O.CH3/ANNQLQJXULYWLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cJ3BWfhDQuzWE/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['C=CC', '[OH],'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     'add',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C3H6.HO/DLRZIMWIPGTZES/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/couwdas7pkLf6/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cuYBM1iVxqiXi/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['C[C],(C)O'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C3H7O/YNWTXMOZDGPBDJ/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cZ7jGcGYM09mh/Z/00',
],
[
     # ['[CH2],[C@@H],(C)O'],
     # ['CC(C)[O],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3-4H,1H2,2H3/t3-/m0/s1'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/INKFUXNIEHXFJX/0/2/VKHMYHEASA-N/C3H7O/ZOAMZFNAPHWBEN/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c32bw3mWQn34R/Z/00',
],
[
     # ['CCC[O],'],
     # ['[CH2],C', 'C=O'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/CH2O/c1-2/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/C2H5.CH2O/ODNIEGMFPMRVMD/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ciS8C-gEn9fol/Z/00',
],
[
     # ['CCC[O],'],
     # ['CCC=O', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/C3H6O.H/GEQQRYHUGLNQHT/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cIO3kVaap89rD/Z/00',
],
[
     # ['CCC[O],'],
     # ['[CH2],CCO'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/coi7geAnlskqR/Z/00',
],
[
     # ['CCC[O],'],
     # ['CC[CH],O'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOezSS86fouc-/Z/00',
],
[
     # ['[CH2],CCO'],
     # ['C=C', '[CH2],O'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     ['InChI=1S/C2H4/c1-2/h1-2H2', 'InChI=1S/CH3O/c1-2/h2H,1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/C2H4.CH3O/HNDZDOFXHUZOOD/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cLm9m5Rk171Wq/Z/00',
],
[
     # ['[CH2],CCO'],
     # ['C=CCO', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/C3H6O.H/MGGKRNGBYULEQQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cC7IuM-QrRgFg/Z/00',
],
[
     # ['C[CH],CO'],
     # ['C=CC', '[OH],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H6.HO/DLRZIMWIPGTZES/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cbJHSWa9covdT/Z/00',
],
[
     # ['C[CH],CO'],
     # ['C/C=C\\O', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2-4H,1H3/b3-2-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H6O.H/CLGDFNKNDOACAO/0_0/1_2/OLGQORCHSA-N/2/hJUn9NU/TS/CONFS/c_ov8gM2zexmK/Z/00',
],
[
     # ['C[CH],CO'],
     # ['C=CCO', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H6O.H/MGGKRNGBYULEQQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cCXqIdHcHG8wP/Z/00',
],
[
     # ['C[CH],CO'],
     # ['CCC[O],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H7O/JAVBBFXUGDCHLZ/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ce1L88pq8rxGs/Z/00',
],
[
     # ['C[CH],CO'],
     # ['[CH2],CCO'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cC5Wc97v7iSiJ/Z/00',
],
[
     # ['C[CH],CO'],
     # ['CC[CH],O'],
     ['InChI=1S/C3H7O/c1-2-3-4/h2,4H,3H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/WNTIOWHNXOLOTD/0/2/UHFFFAOYSA-N/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cv1uk-OcTDn0q/Z/00',
],
[
     # ['CC[CH],O'],
     # ['C=CO', '[CH3],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/C2H4O.CH3/ANNQLQJXULYWLA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cg1CHWLgnjQPY/Z/00',
],
[
     # ['CC[CH],O'],
     # ['C/C=C\\O', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2-4H,1H3/b3-2-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/C3H6O.H/CLGDFNKNDOACAO/0_0/1_2/OLGQORCHSA-N/2/hJUn9NU/TS/CONFS/cU-AnWau9wxhD/Z/00',
],
[
     # ['CC[CH],O'],
     # ['CCC=O', '[H],'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/C3H6O.H/GEQQRYHUGLNQHT/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cfa11MWKYN5I-/Z/00',
],
[
     # ['CC[CH],O'],
     # ['[CH2],CCO'],
     ['InChI=1S/C3H7O/c1-2-3-4/h3-4H,2H2,1H3'],
     ['InChI=1S/C3H7O/c1-2-3-4/h4H,1-3H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YKQGVEDBSRSFHE/0/2/UHFFFAOYSA-N/C3H7O/QOXOZONBQWIKDA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cn6AbVT2V4ETh/Z/00',
],
[
     # ['C[C],(C)O'],
     # ['C=C(C)O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3'],
     ['InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YNWTXMOZDGPBDJ/0/2/UHFFFAOYSA-N/C3H6O.H/MFXDNUSUBSEYRB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c2QtmkOJ54vMY/Z/00',
],
[
     # ['C[C],(C)O'],
     # ['CC(C)=O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/YNWTXMOZDGPBDJ/0/2/UHFFFAOYSA-N/C3H6O.H/PUNIHSFZSDXTSH/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMC_OjfIL9R7P/Z/00',
],
[
     # ['CC(C)[O],'],
     # ['CC=O', '[CH3],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3'],
     ['InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/ZOAMZFNAPHWBEN/0/2/UHFFFAOYSA-N/C2H4O.CH3/CGDXIEZXDKGIOA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cf4Ymvn5OCao7/Z/00',
],
[
     # ['CC(C)[O],'],
     # ['CC(C)=O', '[H],'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3'],
     ['InChI=1S/C3H6O/c1-3(2)4/h1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/ZOAMZFNAPHWBEN/0/2/UHFFFAOYSA-N/C3H6O.H/PUNIHSFZSDXTSH/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cjhBTiTLwthzR/Z/00',
],
[
     # ['CC(C)[O],'],
     # ['C[C],(C)O'],
     ['InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3'],
     ['InChI=1S/C3H7O/c1-3(2)4/h4H,1-2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C3H7O/ZOAMZFNAPHWBEN/0/2/UHFFFAOYSA-N/C3H7O/YNWTXMOZDGPBDJ/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c7syV9M-Yj7Os/Z/00',
],
[
     # ['CCCC', '[CH3],'],
     # ['[CH2],CCC', 'C'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.CH3/GVCZCLSACFIOAB/0_0/1_2/UHFFFAOYSA-N/C4H9.CH4/AWHSEHNHEORLAE/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ctoWJrt8ftypq/Z/00',
],
[
     # ['CCCC', '[CH3],'],
     # ['C[CH],CC', 'C'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.CH3/GVCZCLSACFIOAB/0_0/1_2/UHFFFAOYSA-N/C4H9.CH4/DAORJNGROFROMY/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ca30UY1XhxaOm/Z/00',
],
[
     # ['CCCC', '[H],'],
     # ['C[CH],CC', '[HH],'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.H/GPBIFMRNVFKQEQ/0_0/1_2/UHFFFAOYSA-N/C4H9.H2/BTUUFTYPQGONPB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cL-eaL3PRA8nY/Z/00',
],
[
     # ['CCCC', '[H],'],
     # ['C[CH],CC', '[HH],'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.H/GPBIFMRNVFKQEQ/0_0/1_2/UHFFFAOYSA-N/C4H9.H2/BTUUFTYPQGONPB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cL-eaL3PRA8nY/Z/00',
],
[
     # ['CCCC', '[H],'],
     # ['[CH2],CCC', '[HH],'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.H/GPBIFMRNVFKQEQ/0_0/1_2/UHFFFAOYSA-N/C4H9.H2/MHWVAZWXCGSNKB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c1vLVNB8KJxvV/Z/00',
],
[
     # ['CCCC', '[H],'],
     # ['[CH2],CCC', '[HH],'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.H/GPBIFMRNVFKQEQ/0_0/1_2/UHFFFAOYSA-N/C4H9.H2/MHWVAZWXCGSNKB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c1vLVNB8KJxvV/Z/00',
],
[
     # ['CCCC', '[OH],'],
     # ['[CH2],CCC', 'O'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.HO/JVTQLSMLVOIGCX/0_0/1_2/UHFFFAOYSA-N/C4H9.H2O/CGNQFKWPCPYLTK/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnQX-9THIaKfo/Z/00',
],
[
     # ['CCCC', '[OH],'],
     # ['[CH2],CCC', 'O'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.HO/JVTQLSMLVOIGCX/0_0/1_2/UHFFFAOYSA-N/C4H9.H2O/CGNQFKWPCPYLTK/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnQX-9THIaKfo/Z/00',
],
[
     # ['CCCC', '[OH],'],
     # ['C[CH],CC', 'O'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.HO/JVTQLSMLVOIGCX/0_0/1_2/UHFFFAOYSA-N/C4H9.H2O/JIGBWOWHVUCPHB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cVd0-JnBxip22/Z/00',
],
[
     # ['CCCC', '[OH],'],
     # ['C[CH],CC', 'O'],
     ['InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10.HO/JVTQLSMLVOIGCX/0_0/1_2/UHFFFAOYSA-N/C4H9.H2O/JIGBWOWHVUCPHB/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cVd0-JnBxip22/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['CCC[CH],O', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/LDEJFXQRXOHWOT/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cI1SivaQNSa9k/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['CCCC[O],', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/LZIYBMKHHCBNPK/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cd--n3mbure_o/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['CCCC[O],', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/LZIYBMKHHCBNPK/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cd--n3mbure_o/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['C[CH],CCO', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/ODEZJPRRXQMXCD/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0C4SgHQV5gqo/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['[CH2],CCCO', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/RANQNFOJNRUYJT/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/caOMOib8-wTI8/Z/00',
],
[
     # ['CCCCO', '[CH3],'],
     # ['CC[CH],CO', 'C'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.CH3/NWAKIYMIQQTZBJ/0_0/1_2/UHFFFAOYSA-N/C4H9O.CH4/RLTDJPYIIKHVGT/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-S6AeUkJS6kj/Z/00',
],
[
     # ['CCOCC', '[Cl],'],
     # ['[CH2],COCC', 'Cl'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/Cl'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h1,3-4H2,2H3', 'InChI=1S/ClH/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.Cl/HHYRASQKFQLAFK/0_0/1_2/UHFFFAOYSA-N/C4H9O.ClH/PSOIYQVSTXPDQX/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c04PL2dN5uhFk/Z/00',
],
[
     # ['CCOCC', '[Cl],'],
     # ['C[CH],OCC', 'Cl'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/Cl'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h3H,4H2,1-2H3', 'InChI=1S/ClH/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.Cl/HHYRASQKFQLAFK/0_0/1_2/UHFFFAOYSA-N/C4H9O.ClH/RNNAZBXPFTVDIS/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/csZAGeKhwf8ex/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CC[CH],CO', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/GQUXBLTUZYTZNL/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cHd6ESv5hmL5V/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CC[CH],CO', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/GQUXBLTUZYTZNL/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cHd6ESv5hmL5V/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['C[CH],CCO', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/IJQRKXOLRRVINO/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cXYySyl4TAjgy/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['C[CH],CCO', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/IJQRKXOLRRVINO/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cXYySyl4TAjgy/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CCC[CH],O', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/JJZPYWOVKBCCAL/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnOhJeVNipp4e/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CCC[CH],O', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/JJZPYWOVKBCCAL/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cnOhJeVNipp4e/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CCCC[O],', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/TWXROUUJEKHJKJ/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c6pVw2tpjsLtx/Z/00',
],
[
     # ['CCCCO', '[H],'],
     # ['CCCC[O],', '[HH],'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.H/YOJUBXONRQCQSO/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2/TWXROUUJEKHJKJ/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c6pVw2tpjsLtx/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['CCC[CH],O', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/BCYLIGNQEJZWSA/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ccclcVpHEmgoD/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['C[CH],CCO', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/BZKSMROOAFLAJJ/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-IN6_LS-V_-1/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['[CH2],CCCO', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/GEWAVQMUSMDXPG/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0-UmwSuOug-c/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['CC[CH],CO', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/HWDFWPYJHVYHDO/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cEPWaN_vdLjcb/Z/00',
],
[
     # ['CCCCO', '[OH],'],
     # ['CCCC[O],', 'O'],
     ['InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/FEVAGZVKEBAKIB/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/KQNNIVZNVVIWAJ/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c099PIXrweIpt/Z/00',
],
[
     # ['CCOCC', '[OH],'],
     # ['C[CH],OCC', 'O'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/YOJMYECXEAPARS/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/FSPXZUPNMRUSEL/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0OG2JIZJNA2n/Z/00',
],
[
     # ['CCOCC', '[OH],'],
     # ['C[CH],OCC', 'O'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/YOJMYECXEAPARS/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/FSPXZUPNMRUSEL/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0OG2JIZJNA2n/Z/00',
],
[
     # ['CCOCC', '[OH],'],
     # ['[CH2],COCC', 'O'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h1,3-4H2,2H3', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO/YOJMYECXEAPARS/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O/QTHDRTZAVIRLPH/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-oPjitYWQBuk/Z/00',
],
[
     # ['CCOCC', '[O],O'],
     # ['C[CH],OCC', 'OO'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h3H,4H2,1-2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO2/PVAYTURGABDCTG/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O2/BZTLDMHLSLJHOH/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-uUAIFN8UASk/Z/00',
],
[
     # ['CCOCC', '[O],O'],
     # ['[CH2],COCC', 'OO'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/HO2/c1-2/h1H'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h1,3-4H2,2H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.HO2/PVAYTURGABDCTG/0_0/1_2/UHFFFAOYSA-N/C4H9O.H2O2/RBIRGNQULNYJKM/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c04tsP1ng-n07/Z/00',
],
[
     # ['C[CH],CC'],
     # ['C=CC', '[CH3],'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/ULOIAOPTGWSNHU/0/2/UHFFFAOYSA-N/C3H6.CH3/MVTSHSRNJHYIOL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cw2sfC5T_IpVy/Z/00',
],
[
     # ['C[CH],CC'],
     # ['C=CCC', '[H],'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3'],
     ['InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/ULOIAOPTGWSNHU/0/2/UHFFFAOYSA-N/C4H8.H/DRKVSJLYUMWFOU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ckMnvGdZbmdy6/Z/00',
],
[
     # ['C[CH],CC'],
     # ['C/C=C\\C', '[H],'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3'],
     ['InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/ULOIAOPTGWSNHU/0/2/UHFFFAOYSA-N/C4H8.H/GKJPXHXONDKVGB/0_0/1_2/LNKPDPKZSA-N/2/hJUn9NU/TS/CONFS/cLN8jRoQaiN5s/Z/00',
],
[
     # ['[CH2],CCC'],
     # ['[CH2],C', 'C=C'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3'],
     ['InChI=1S/C2H5/c1-2/h1H2,2H3', 'InChI=1S/C2H4/c1-2/h1-2H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/WPWHSFAFEBZWBB/0/2/UHFFFAOYSA-N/C2H5.C2H4/QZALWZYDKRGUIG/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cRSK2axxxnCU5/Z/00',
],
[
     # ['[CH2],CCC'],
     # ['C=CCC', '[H],'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3'],
     ['InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/WPWHSFAFEBZWBB/0/2/UHFFFAOYSA-N/C4H8.H/DRKVSJLYUMWFOU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cER4mTNF0_ebt/Z/00',
],
[
     # ['[CH2],CCC'],
     # ['C[CH],CC'],
     ['InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3'],
     ['InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9/WPWHSFAFEBZWBB/0/2/UHFFFAOYSA-N/C4H9/ULOIAOPTGWSNHU/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMsep9ksljOd9/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['C=CC', '[CH2],O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'InChI=1S/CH3O/c1-2/h2H,1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C3H6.CH3O/IQMCGJXQXPZOEB/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cjl5t0eD1fDNB/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['C/C=C\\CO', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H8O.H/WHVOSTRSDCLVIT/0_0/1_2/OLGQORCHSA-N/2/hJUn9NU/TS/CONFS/cJqIIehAeeY0L/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['C=CCCO', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H8O.H/YUHDOWAEQDSDOC/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMkx9chemQL-P/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['CCC[CH],O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cWa5z4qGd6qRc/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['CC[CH],CO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c52b1Me_AsYxZ/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['CCCC[O],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOuh19QS6UVPg/Z/00',
],
[
     # ['C[CH],CCO'],
     # ['[CH2],CCCO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DBQZVPSKYUCKNT/0/2/UHFFFAOYSA-N/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cP04-WofiBT6S/Z/00',
],
[
     # ['CCC[CH],O'],
     # ['C=CO', '[CH2],C'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     ['InChI=1S/C2H4O/c1-2-3/h2-3H,1H2', 'InChI=1S/C2H5/c1-2/h1H2,2H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/C2H4O.C2H5/UXHHHCWDVKQMLC/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cuNMoq-gLgGrL/Z/00',
],
[
     # ['CCC[CH],O'],
     # ['CCCC=O', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/C4H8O.H/NAKOYKSVNOJZHU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cBG6LZNXWuTK7/Z/00',
],
[
     # ['CCC[CH],O'],
     # ['CC/C=C\\O', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h3-5H,2H2,1H3/b4-3-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/C4H8O.H/PWLRACOARIIGKY/0_0/1_2/LNKPDPKZSA-N/2/hJUn9NU/TS/CONFS/cc__6T4xLELnO/Z/00',
],
[
     # ['CCC[CH],O'],
     # ['[CH2],CCCO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cbot9PYsyxbPY/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['C=CCO', '[CH3],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C3H6O.CH3/FYUODHWIEZXGNE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c8_sem0xMtKc-/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['C=CCC', '[OH],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H8.HO/SLKYVVJZWOQQPX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cWB0DpwojbMB9/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['CC/C=C\\O', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h3-5H,2H2,1H3/b4-3-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H8O.H/PWLRACOARIIGKY/0_0/1_2/LNKPDPKZSA-N/2/hJUn9NU/TS/CONFS/cG3jskJtTevzO/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['C/C=C\\CO', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H8O.H/WHVOSTRSDCLVIT/0_0/1_2/OLGQORCHSA-N/2/hJUn9NU/TS/CONFS/c-fgDosx74pgF/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['CCC[CH],O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/caRlJWH2Vv2VD/Z/00',
],
[
     # ['CC[CH],CO'],
     # ['[CH2],CCCO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c3YZKtlutmAvr/Z/00',
],
[
     # ['CCCC[O],'],
     # ['[CH2],CC', 'C=O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C3H7/c1-3-2/h1,3H2,2H3', 'InChI=1S/CH2O/c1-2/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C3H7.CH2O/OZGIUTBEWGZMEV/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cKrEplYeDMuVE/Z/00',
],
[
     # ['CCCC[O],'],
     # ['CCCC=O', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C4H8O.H/NAKOYKSVNOJZHU/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpIeKFtfN1tse/Z/00',
],
[
     # ['CCCC[O],'],
     # ['CCC[CH],O'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C4H9O/DHVSQGCGLGSLDF/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cMp2pVoqG3TNL/Z/00',
],
[
     # ['CCCC[O],'],
     # ['CC[CH],CO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C4H9O/GIXGVIVAHMJKNP/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cdujXmD6mhlnq/Z/00',
],
[
     # ['CCCC[O],'],
     # ['[CH2],CCCO'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/QOOQLKSEGVNYLA/0/2/UHFFFAOYSA-N/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cRWWqVfSOCO9g/Z/00',
],
[
     # ['[CH2],CCCO'],
     # ['[CH2],CO', 'C=C'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     ['InChI=1S/C2H5O/c1-2-3/h3H,1-2H2', 'InChI=1S/C2H4/c1-2/h1-2H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/C2H5O.C2H4/CPTGUNBZUNLUKX/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cwP81tGKO3lEN/Z/00',
],
[
     # ['[CH2],CCCO'],
     # ['C=CCCO', '[H],'],
     ['InChI=1S/C4H9O/c1-2-3-4-5/h5H,1-4H2'],
     ['InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H9O/SXIFAEWFOJETOA/0/2/UHFFFAOYSA-N/C4H8O.H/YUHDOWAEQDSDOC/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c6wjrHvF7Mq2s/Z/00',
],
[
     # ['C[CH],CCCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h3H,4-7H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/HIAVESNTBNVRCC/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-3Rx6aX87hDu/Z/00',
],
[
     # ['C[CH],CCCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h3H,4-7H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/HIAVESNTBNVRCC/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-3Rx6aX87hDu/Z/00',
],
[
     # ['[CH2],CCCCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h1,3-7H2,2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/JQUOPRYSDBKOOQ/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-KY1lVpp14Oi/Z/00',
],
[
     # ['[CH2],CCCCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h1,3-7H2,2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/JQUOPRYSDBKOOQ/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-KY1lVpp14Oi/Z/00',
],
[
     # ['CC[CH],CCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h5H,3-4,6-7H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/OZUKSPKIIIQOGM/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-UOlodHfXv_Z/Z/00',
],
[
     # ['CC[CH],CCCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h5H,3-4,6-7H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/OZUKSPKIIIQOGM/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-UOlodHfXv_Z/Z/00',
],
[
     # ['CCC[CH],CCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/UNJHACNIEKUYAH/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-6gxJUpwMqUh/Z/00',
],
[
     # ['CCC[CH],CCC', 'C'],
     # ['CCCCCCC', '[CH3],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.CH4/UNJHACNIEKUYAH/0_0/2_1/UHFFFAOYSA-N/C7H16.CH3/HKWOHCPNSOEAQR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-6gxJUpwMqUh/Z/00',
],
[
     # ['[CH2],CCCCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h1,3-7H2,2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/HUUPVIHMSOXBMA/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c3wb0P7zv2VXG/Z/00',
],
[
     # ['CCC[CH],CCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/LPMBZDXHEUCLRL/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-wNkEeAn-6zn/Z/00',
],
[
     # ['CCC[CH],CCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/LPMBZDXHEUCLRL/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-wNkEeAn-6zn/Z/00',
],
[
     # ['C[CH],CCCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h3H,4-7H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/UHHWOZZUBZWGJL/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1o90Gxvk-YCc/Z/00',
],
[
     # ['C[CH],CCCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h3H,4-7H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/UHHWOZZUBZWGJL/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1o90Gxvk-YCc/Z/00',
],
[
     # ['CC[CH],CCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h5H,3-4,6-7H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/XOJKZJHASNBVHY/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1iKly_t6kZtD/Z/00',
],
[
     # ['CC[CH],CCCC', '[HH],'],
     # ['CCCCCCC', '[H],'],
     ['InChI=1S/C7H15/c1-3-5-7-6-4-2/h5H,3-4,6-7H2,1-2H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C7H15.H2/XOJKZJHASNBVHY/0_0/2_1/UHFFFAOYSA-N/C7H16.H/HHTKZUGPCYVNGX/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1iKly_t6kZtD/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/QZNQQBUNQORGJN/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c29G4dnyVT9wL/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/QZNQQBUNQORGJN/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c29G4dnyVT9wL/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/SIFZOXQDAUPVHG/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1JWr_mEzEFs_/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/SIFZOXQDAUPVHG/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1JWr_mEzEFs_/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/WNNYRAVZHXWDSS/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c6HuWmaHoMGu4/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/WNNYRAVZHXWDSS/0_0/2_1/UHFFFAOYSA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c6HuWmaHoMGu4/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/YAAYQXRHULWITN/0_0/2_1/OGFXRTJISA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c4d9gE_xNpeGN/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', 'C'],
     # ['CC(C)CC(C)(C)C', '[CH3],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.CH4/YAAYQXRHULWITN/0_0/2_1/OGFXRTJISA-N/C8H18.CH3/TWXYLPVWIPREIC/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c4d9gE_xNpeGN/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/OMEXJWYBPCMNBQ/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cpWgecBPv7CGN/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/OMEXJWYBPCMNBQ/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cpWgecBPv7CGN/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/PHNIFEFKGAYXQK/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cjZNIX4YJxSby/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/PHNIFEFKGAYXQK/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cjZNIX4YJxSby/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/PQWGCCHNRRIMGB/0_0/2_1/OGFXRTJISA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cvBru8PE5giH0/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/WIONASNPDYTHBI/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1KXGv1gwy6fJ/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', '[HH],'],
     # ['CC(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2/WIONASNPDYTHBI/0_0/2_1/UHFFFAOYSA-N/C8H18.H/JYYNQQFSTLPVPP/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c1KXGv1gwy6fJ/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/DBLQMHSWRTXWKA/0_0/2_1/OGFXRTJISA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-kHjz4uCPmlu/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/DXIGUQDJRVJCKE/0_0/2_1/UHFFFAOYSA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0QWqh7cX9zWE/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/DXIGUQDJRVJCKE/0_0/2_1/UHFFFAOYSA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0QWqh7cX9zWE/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/UDSHSJBPBBROIP/0_0/2_1/UHFFFAOYSA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c0DZLlZwn5Ast/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'O'],
     # ['CC(C)CC(C)(C)C', '[OH],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O/ZTRXHIUDFPHAEM/0_0/2_1/UHFFFAOYSA-N/C8H18.HO/QLQMBQYCQFOESO/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c-GceYHbyLGKk/Z/00',
],
[
     # ['[CH2],[C@H],(C)CC(C)(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,1,6H2,2-5H3/t7-/m1/s1', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/DEUZVPBZNCKUIR/0_0/2_1/OGFXRTJISA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/ceICOYcR8GIe4/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/KGXKACQVPLZYQZ/0_0/2_1/UHFFFAOYSA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cfg0JNsd5KFIu/Z/00',
],
[
     # ['CC(C)[CH],C(C)(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6-7H,1-5H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/KGXKACQVPLZYQZ/0_0/2_1/UHFFFAOYSA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cfg0JNsd5KFIu/Z/00',
],
[
     # ['[CH2],C(C)(C)CC(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h7H,3,6H2,1-2,4-5H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/NFQQSBWQBCZRPG/0_0/2_1/UHFFFAOYSA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cGuUaXnCDnl6j/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C', 'OO'],
     # ['CC(C)CC(C)(C)C', '[O],O'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3', 'InChI=1S/H2O2/c1-2/h1-2H'],
     ['InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3', 'InChI=1S/HO2/c1-2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17.H2O2/WULIMBVVBUKGCT/0_0/2_1/UHFFFAOYSA-N/C8H18.HO2/BIMUMYVQDGCPQF/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c_O6Qpj6nWUgq/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C'],
     # ['C[C],(C)C', 'C=C(C)C'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3'],
     ['InChI=1S/C4H9/c1-4(2)3/h1-3H3', 'InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17/GMQHNWRJENVPJA/0/2/UHFFFAOYSA-N/C4H9.C4H8/ALWIDTKAYSYKRV/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cKf5cfzwuod5f/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C'],
     # ['C=C(C)CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3'],
     ['InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17/GMQHNWRJENVPJA/0/2/UHFFFAOYSA-N/C8H16.H/DBYWISBJPQLPTR/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/coZUA7pzYp8Vg/Z/00',
],
[
     # ['C[C],(C)CC(C)(C)C'],
     # ['CC(C)=CC(C)(C)C', '[H],'],
     ['InChI=1S/C8H17/c1-7(2)6-8(3,4)5/h6H2,1-5H3'],
     ['InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C8H17/GMQHNWRJENVPJA/0/2/UHFFFAOYSA-N/C8H16.H/FNZSEYSVXSLMEY/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/crXBQOdL2Gy4R/Z/00',
],
[
     # ['C=O', '[CH3],'],
     # ['[CH],=O', 'C'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/CHO/c1-2/h1H', 'InChI=1S/CH4/h1H4'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH2O.CH3/GTJKXABGVKLTLW/0_0/1_2/UHFFFAOYSA-N/CHO.CH4/FRFZFLRJLKOQBJ/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cXdmjbQKfETUX/Z/00',
],
[
     # ['C=O', '[H],'],
     # ['[CH],=O', '[HH],'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/H'],
     ['InChI=1S/CHO/c1-2/h1H', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH2O.H/KXHBQQZVFZEZFF/0_0/1_2/UHFFFAOYSA-N/CHO.H2/LNJYZYRLCOOVAC/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cquzlzc6ftjYH/Z/00',
],
[
     # ['C=O', '[H],'],
     # ['[CH],=O', '[HH],'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/H'],
     ['InChI=1S/CHO/c1-2/h1H', 'InChI=1S/H2/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH2O.H/KXHBQQZVFZEZFF/0_0/1_2/UHFFFAOYSA-N/CHO.H2/LNJYZYRLCOOVAC/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cquzlzc6ftjYH/Z/00',
],
[
     # ['C=O', '[OH],'],
     # ['[CH],=O', 'O'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/HO/h1H'],
     ['InChI=1S/CHO/c1-2/h1H', 'InChI=1S/H2O/h1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH2O.HO/FBPRVAOOYXYBAP/0_0/1_2/UHFFFAOYSA-N/CHO.H2O/RVPPNFYJAKBKDG/0_0/2_1/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c--nvU8VrtuAX/Z/00',
],
[
     # ['[CH3],', 'Cl'],
     # ['C', '[Cl],'],
     ['InChI=1S/CH3/h1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/Cl'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3.ClH/AMTFGNRBZPPRES/0_0/2_1/UHFFFAOYSA-N/CH4.Cl/MCZQGJXPPZHLTG/0_0/1_2/UHFFFAOYSA-N/2/ezvlpJU/TS/CONFS/cjaxPoERKUQcK/Z/00',
],
[
     # ['[CH3],', '[HH],'],
     # ['C', '[H],'],
     ['InChI=1S/CH3/h1H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3.H2/MDUSDFXREFXETQ/0_0/2_1/UHFFFAOYSA-N/CH4.H/HXBDELFRWIQQII/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cDTzqa9SCmXvZ/Z/00',
],
[
     # ['[CH3],', 'O'],
     # ['C', '[OH],'],
     ['InChI=1S/CH3/h1H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3.H2O/SMHISIZROZUMKF/0_0/2_1/UHFFFAOYSA-N/CH4.HO/OQSRSJPKJOLRBX/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c-k2ttmgJao_K/Z/00',
],
[
     # ['C[O],', 'C'],
     # ['CO', '[CH3],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.CH4/AGXRHOCDCQWMFD/0_0/2_1/UHFFFAOYSA-N/CH4O.CH3/ZCLSVULFHKBZIQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ckTygaI-yXF0P/Z/00',
],
[
     # ['C[O],', 'C'],
     # ['CO', '[CH3],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.CH4/AGXRHOCDCQWMFD/0_0/2_1/UHFFFAOYSA-N/CH4O.CH3/ZCLSVULFHKBZIQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ckTygaI-yXF0P/Z/00',
],
[
     # ['[CH2],O', 'C'],
     # ['CO', '[CH3],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/CH4/h1H4'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.CH4/YZZBBEYQYLYTEQ/0_0/2_1/UHFFFAOYSA-N/CH4O.CH3/ZCLSVULFHKBZIQ/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cItXZAve8sxEE/Z/00',
],
[
     # ['[CH2],O', 'Cl'],
     # ['CO', '[Cl],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/Cl'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.ClH/AUPNOHLUZUSJBL/0_0/2_1/UHFFFAOYSA-N/CH4O.Cl/GBZGZYCOLUISIG/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cSO1vsapsIta7/Z/00',
],
[
     # ['C[O],', 'Cl'],
     # ['CO', '[Cl],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/Cl'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.ClH/NJRMHSANCWDHIH/0_0/2_1/UHFFFAOYSA-N/CH4O.Cl/GBZGZYCOLUISIG/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cCYJpq9v4DTIb/Z/00',
],
[
     # ['C[O],', 'Cl'],
     # ['CO', '[Cl],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/ClH/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/Cl'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.ClH/NJRMHSANCWDHIH/0_0/2_1/UHFFFAOYSA-N/CH4O.Cl/GBZGZYCOLUISIG/0_0/1_2/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/cCYJpq9v4DTIb/Z/00',
],
[
     # ['C[O],', '[HH],'],
     # ['CO', '[H],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2/CLBSTEJXMSLHPG/0_0/2_1/UHFFFAOYSA-N/CH4O.H/OIDGHIWDBOZRPL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cTg_L1WJRotmk/Z/00',
],
[
     # ['C[O],', '[HH],'],
     # ['CO', '[H],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2/CLBSTEJXMSLHPG/0_0/2_1/UHFFFAOYSA-N/CH4O.H/OIDGHIWDBOZRPL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cTg_L1WJRotmk/Z/00',
],
[
     # ['[CH2],O', '[HH],'],
     # ['CO', '[H],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2/LYMPBMURRRVRFL/0_0/2_1/UHFFFAOYSA-N/CH4O.H/OIDGHIWDBOZRPL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cX4pwpm7QK09e/Z/00',
],
[
     # ['[CH2],O', '[HH],'],
     # ['CO', '[H],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/H2/h1H'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2/LYMPBMURRRVRFL/0_0/2_1/UHFFFAOYSA-N/CH4O.H/OIDGHIWDBOZRPL/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cX4pwpm7QK09e/Z/00',
],
[
     # ['C[O],', 'O'],
     # ['CO', '[OH],'],
     ['InChI=1S/CH3O/c1-2/h1H3', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2O/TYTXIEUWLZUDPD/0_0/2_1/UHFFFAOYSA-N/CH4O.HO/ZLSJGHIMHWDPNA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgY1ta0KjERjy/Z/00',
],
[
     # ['[CH2],O', 'O'],
     # ['CO', '[OH],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2', 'InChI=1S/H2O/h1H2'],
     ['InChI=1S/CH4O/c1-2/h2H,1H3', 'InChI=1S/HO/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O.H2O/WYLNZMAZETZTPE/0_0/2_1/UHFFFAOYSA-N/CH4O.HO/ZLSJGHIMHWDPNA/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cgF9JmBJHyH_S/Z/00',
],
[
     # ['[CH2],O'],
     # ['C=O', '[H],'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O/CBOIHMRHGLHBPB/0/2/UHFFFAOYSA-N/CH2O.H/KXHBQQZVFZEZFF/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/ca_gizQ-Z4vAF/Z/00',
],
[
     # ['C[O],'],
     # ['C=O', '[H],'],
     ['InChI=1S/CH3O/c1-2/h1H3'],
     ['InChI=1S/CH2O/c1-2/h1H2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O/GRVDJDISBSALJP/0/2/UHFFFAOYSA-N/CH2O.H/KXHBQQZVFZEZFF/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c8Kkzd-g5nDya/Z/00',
],
[
     # ['C[O],'],
     # ['[CH2],O'],
     ['InChI=1S/CH3O/c1-2/h1H3'],
     ['InChI=1S/CH3O/c1-2/h2H,1H2'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH3O/GRVDJDISBSALJP/0/2/UHFFFAOYSA-N/CH3O/CBOIHMRHGLHBPB/0/2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cpknadaarS-_9/Z/00',
],
[
     # ['C', '[CH3],'],
     # ['C', '[CH3],'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/CH3/h1H3'],
     ['InChI=1S/CH4/h1H4', 'InChI=1S/CH3/h1H3'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CH4.CH3/MPTFDWPVYTULLF/0_0/1_2/UHFFFAOYSA-N/CH4.CH3/MPTFDWPVYTULLF/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/c2541Zx7y79Ta/Z/00',
],
[
     # ['[CH],=O'],
     # ['[C-],#[O+],', '[H],'],
     ['InChI=1S/CHO/c1-2/h1H'],
     ['InChI=1S/CO/c1-2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CHO/CFHIDWOYWUOIHU/0/2/UHFFFAOYSA-N/CO.H/VOKSOUSYRMTVCE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOi5ParvKFKTQ/Z/00',
],
[
     # ['[CH],=O'],
     # ['[C-],#[O+],', '[H],'],
     ['InChI=1S/CHO/c1-2/h1H'],
     ['InChI=1S/CO/c1-2', 'InChI=1S/H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/CHO/CFHIDWOYWUOIHU/0/2/UHFFFAOYSA-N/CO.H/VOKSOUSYRMTVCE/0_0/1_2/UHFFFAOYSA-N/2/hJUn9NU/TS/CONFS/cOi5ParvKFKTQ/Z/00',
],
[
     # ['CCOCC', '[Cl],'],
     # ['[CH2],COCC', 'Cl'],
     ['InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3', 'InChI=1S/Cl'],
     ['InChI=1S/C4H9O/c1-3-5-4-2/h1,3-4H2,2H3', 'InChI=1S/ClH/h1H'],
     'rxn',
     '/lcrc/project/PACC/AutoMech/data/save/RXN/C4H10O.Cl/HHYRASQKFQLAFK/0_0/1_2/UHFFFAOYSA-N/C4H9O.ClH/PSOIYQVSTXPDQX/0_0/2_1/UHFFFAOYSA-N/2/u-ulpJU/TS/CONFS/c04PL2dN5uhFk/Z/00',
]
]

# ['CCCCC[CH],CCCCCC', 'C'], # ['CCCCCCCCCCCC', '[CH3],'], # ['[CH2],CCCCCCCCCCC', 'C'], # ['CCCCCCCCCCCC', '[CH3],'], # ['CCCC[CH],CCCCCCC', 'C'], # ['CCCCCCCCCCCC', '[CH3],'], # ['CCC[CH],CCCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['CCC[CH],CCCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['CCCC[CH],CCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['CCCC[CH],CCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['C[CH],CCCCCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['CCCCC[CH],CCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['CCCCC[CH],CCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['CC[CH],CCCCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['CC[CH],CCCCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['[CH2],CCCCCCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['[CH2],CCCCCCCCCCC', '[HH],'], # ['CCCCCCCCCCCC', '[H],'], # ['CCCC[CH],CCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['CCCC[CH],CCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['C[CH],CCCCCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['C[CH],CCCCCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['[CH2],CCCCCCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['[CH2],CCCCCCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['CCCCC[CH],CCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['CCCCC[CH],CCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['CCC[CH],CCCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['CCC[CH],CCCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['CC[CH],CCCCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['CC[CH],CCCCCCCCC', 'O'], # ['CCCCCCCCCCCC', '[OH],'], # ['CC[CH],CCCCCCCCC', 'OO'], # ['CCCCCCCCCCCC', '[O],O'], # ['CC[CH],CCCCCCCCC', 'OO'], # ['CCCCCCCCCCCC', '[O],O'], # ['CCCCC[CH],CCCCCC', 'OO'], # ['CCCCCCCCCCCC', '[O],O'], # ['CCCCC[CH],CCCCCC', 'OO'], # ['CCCCCCCCCCCC', '[O],O'], # ['C[CH],CCCCCCCCCC', 'OO'], # ['CCCCCCCCCCCC', '[O],O'], # ['CCCC[CH],CCCCCCC', 'OO'], # ['CCCCCCCCCCCC', '[O],O'], # ['CCCC[CH],CCCCCCC', 'OO'], # ['CCCCCCCCCCCC', '[O],O'], # ['CCC[CH],CCCCCCCC', 'OO'], # ['CCCCCCCCCCCC', '[O],O'], # ['C[CH],CCCCCCCCCC', '[OH],'], # ['CCCCCCCCCCCC', '[O],'], # ['C[CH],CCCCCCCCCC', '[OH],'], # ['CCCCCCCCCCCC', '[O],'], # ['CCCCC[CH],CCCCCC', '[OH],'], # ['CCCCCCCCCCCC', '[O],'], # ['CCCCC[CH],CCCCCC', '[OH],'], # ['CCCCCCCCCCCC', '[O],'], # ['CCC[CH],CCCCCCCC', '[OH],'], # ['CCCCCCCCCCCC', '[O],'], # ['CCC[CH],CCCCCCCC', '[OH],'], # ['CCCCCCCCCCCC', '[O],'], # ['CC[CH],CCCCCCCCC', '[OH],'], # ['CCCCCCCCCCCC', '[O],'], # ['CC[CH],CCCCCCCCC', '[OH],'], # ['CCCCCCCCCCCC', '[O],'], # ['CCCCC[CH],CCCCCC', '[O],O'], # ['CCCCCCCCCCCC', 'O=O'], # ['C[C],=O', 'C'], # ['CC=O', '[CH3],'], # ['C=C[O],', 'C'], # ['CC=O', '[CH3],'], # ['C=C[O],', '[HH],'], # ['CC=O', '[H],'], # ['C[C],=O', '[HH],'], # ['CC=O', '[H],'], # ['C[C],=O', '[HH],'], # ['CC=O', '[H],'], # ['C[C],=O', 'O'], # ['CC=O', '[OH],'], # ['C[C],=O', 'O'], # ['CC=O', '[OH],'], # ['C=C[O],', 'O'], # ['CC=O', '[OH],'], # ['C=C[O],'], # ['C=C=O', '[H],'], # ['C=C[O],'], # ['C=[C],O'], # ['C=[C],O'], # ['C#CO', '[H],'], # ['C=[C],O'], # ['C=C=O', '[H],'], # ['C[C],=O'], # ['C=C=O', '[H],'], # ['C[C],=O'], # ['C=C[O],'], # ['C[C],=O'], # ['C=[C],O'], # ['C[C],=O'], # ['[C-],#[O+],', '[CH3],'], # ['[CH],=CO'], # ['C#CO', '[H],'], # ['[CH],=CO'], # ['C=[C],O'], # ['[CH2],C', 'C'], # ['CC', '[CH3],'], # ['[CH2],C', 'Cl'], # ['CC', '[Cl],'], # ['[CH2],C', '[HH],'], # ['CC', '[H],'], # ['[CH2],C', '[HH],'], # ['CC', '[H],'], # ['[CH2],C', 'O'], # ['CC', '[OH],'], # ['[CH2],C', 'O'], # ['CC', '[OH],'], # ['[CH2],C'], # ['C=C', '[H],'], # ['C[CH],O', 'C'], # ['CCO', '[CH3],'], # ['[CH2],CO', 'C'], # ['CCO', '[CH3],'], # ['CC[O],', 'C'], # ['CCO', '[CH3],'], # ['CC[O],', 'C'], # ['CCO', '[CH3],'], # ['C[CH],O', 'Cl'], # ['CCO', '[Cl],'], # ['C[CH],O', 'Cl'], # ['CCO', '[Cl],'], # ['CC[O],', 'Cl'], # ['CCO', '[Cl],'], # ['CC[O],', 'Cl'], # ['CCO', '[Cl],'], # ['[CH2],CO', 'Cl'], # ['CCO', '[Cl],'], # ['[CH2],OC', 'Cl'], # ['COC', '[Cl],'], # ['[CH2],CO', '[HH],'], # ['CCO', '[H],'], # ['C[CH],O', '[HH],'], # ['CCO', '[H],'], # ['C[CH],O', '[HH],'], # ['CCO', '[H],'], # ['CC[O],', '[HH],'], # ['CCO', '[H],'], # ['CC[O],', '[HH],'], # ['CCO', '[H],'], # ['C[CH],O', 'O'], # ['CCO', '[OH],'], # ['[CH2],CO', 'O'], # ['CCO', '[OH],'], # ['CC[O],', 'O'], # ['CCO', '[OH],'], # ['C[CH],O'], # ['C=CO', '[H],'], # ['C[CH],O'], # ['CC=O', '[H],'], # ['C[CH],O'], # ['[CH2],CO'], # ['C[CH],O'], # ['CC[O],'], # ['[CH2],CO'], # ['C=C', '[OH],'], # ['[CH2],CO'], # ['C=CO', '[H],'], # ['CC[O],'], # ['CC=O', '[H],'], # ['CC[O],'], # ['[CH2],CO'], # ['CC[O],'], # ['C=O', '[CH3],'], # ['[CH],=C(C)O', 'C'], # ['C=C(C)O', '[CH3],'], # ['[CH2],C(=C)O', 'C'], # ['C=C(C)O', '[CH3],'], # ['C=C(C)[O],', 'C'], # ['CC(C)=O', '[CH3],'], # ['C=C(C)[O],', 'C'], # ['C=C(C)O', '[CH3],'], # ['C=C(C)[O],', 'C'], # ['C=C(C)O', '[CH3],'], # ['[CH],=C(C)O', '[HH],'], # ['C=C(C)O', '[H],'], # ['C=C(C)[O],', '[HH],'], # ['C=C(C)O', '[H],'], # ['C=C(C)[O],', '[HH],'], # ['C=C(C)O', '[H],'], # ['C=C(C)[O],', '[HH],'], # ['CC(C)=O', '[H],'], # ['[CH2],C(=C)O', '[HH],'], # ['C=C(C)O', '[H],'], # ['[CH2],C(=C)O', '[HH],'], # ['C=C(C)O', '[H],'], # ['[CH],=C(C)O', 'O'], # ['C=C(C)O', '[OH],'], # ['[CH],=C(C)O', 'O'], # ['C=C(C)O', '[OH],'], # ['C=C(C)[O],', 'O'], # ['CC(C)=O', '[OH],'], # ['C=C(C)[O],', 'O'], # ['C=C(C)O', '[OH],'], # ['[CH2],C(=C)O', 'O'], # ['C=C(C)O', '[OH],'], # ['C=C(C)[O],'], # ['C=C=O', '[CH3],'], # ['C=C(C)[O],'], # ['[CH2],C(=C)O'], # ['[CH2],C(=C)O'], # ['C=C=C', '[OH],'], # ['[CH2],CC', 'C'], # ['CCC', '[CH3],'], # ['C[CH],C', 'C'], # ['CCC', '[CH3],'], # ['C[CH],C', 'Cl'], # ['CCC', '[Cl],'], # ['[CH2],CC', 'Cl'], # ['CCC', '[Cl],'], # ['[CH2],CC', '[HH],'], # ['CCC', '[H],'], # ['[CH2],CC', '[HH],'], # ['CCC', '[H],'], # ['C[CH],C', '[HH],'], # ['CCC', '[H],'], # ['C[CH],C', '[HH],'], # ['CCC', '[H],'], # ['[CH2],CC', 'O'], # ['CCC', '[OH],'], # ['[CH2],CC', 'O'], # ['CCC', '[OH],'], # ['C[CH],C', 'O'], # ['CCC', '[OH],'], # ['C[CH],C', 'O'], # ['CCC', '[OH],'], # ['C[CH],C'], # ['C=CC', '[H],'], # ['[CH2],CC'], # ['C=C', '[CH3],'], # ['[CH2],CC'], # ['C=CC', '[H],'], # ['[CH2],CC'], # ['C[CH],C'], # ['[CH2],[C@H],(C)O', 'C'], # ['CC(C)O', '[CH3],'], # ['CC(C)[O],', 'C'], # ['CC(C)O', '[CH3],'], # ['CC(C)[O],', 'C'], # ['CC(C)O', '[CH3],'], # ['[CH2],CCO', 'C'], # ['CCCO', '[CH3],'], # ['C[C],(C)O', 'C'], # ['CC(C)O', '[CH3],'], # ['CC[CH],O', 'C'], # ['CCCO', '[CH3],'], # ['C[CH],CO', 'C'], # ['CCCO', '[CH3],'], # ['CCC[O],', 'C'], # ['CCCO', '[CH3],'], # ['CCC[O],', 'C'], # ['CCCO', '[CH3],'], # ['[CH2],CCO', '[HH],'], # ['CCCO', '[H],'], # ['[CH2],CCO', '[HH],'], # ['CCCO', '[H],'], # ['CCC[O],', '[HH],'], # ['CCCO', '[H],'], # ['CCC[O],', '[HH],'], # ['CCCO', '[H],'], # ['C[CH],CO', '[HH],'], # ['CCCO', '[H],'], # ['C[CH],CO', '[HH],'], # ['CCCO', '[H],'], # ['[CH2],[C@H],(C)O', '[HH],'], # ['CC(C)O', '[H],'], # ['CC(C)[O],', '[HH],'], # ['CC(C)O', '[H],'], # ['CC(C)[O],', '[HH],'], # ['CC(C)O', '[H],'], # ['C[C],(C)O', '[HH],'], # ['CC(C)O', '[H],'], # ['C[C],(C)O', '[HH],'], # ['CC(C)O', '[H],'], # ['CC[CH],O', '[HH],'], # ['CCCO', '[H],'], # ['CC[CH],O', '[HH],'], # ['CCCO', '[H],'], # ['[CH2],CCO', 'O'], # ['CCCO', '[OH],'], # ['CCC[O],', 'O'], # ['CCCO', '[OH],'], # ['C[C],(C)O', 'O'], # ['CC(C)O', '[OH],'], # ['CC[CH],O', 'O'], # ['CCCO', '[OH],'], # ['[CH2],[C@H],(C)O', 'O'], # ['CC(C)O', '[OH],'], # ['C[CH],CO', 'O'], # ['CCCO', '[OH],'], # ['CC(C)[O],', 'O'], # ['CC(C)O', '[OH],'], # ['[CH2],[C@@H],(C)O'], # ['C=CO', '[CH3],'], # ['[CH2],[C@@H],(C)O'], # ['C=CC', '[OH],'], # ['[CH2],[C@@H],(C)O'], # ['C=C(C)O', '[H],'], # ['[CH2],[C@@H],(C)O'], # ['C[C],(C)O'], # ['[CH2],[C@@H],(C)O'], # ['CC(C)[O],'], # ['CCC[O],'], # ['[CH2],C', 'C=O'], # ['CCC[O],'], # ['CCC=O', '[H],'], # ['CCC[O],'], # ['[CH2],CCO'], # ['CCC[O],'], # ['CC[CH],O'], # ['[CH2],CCO'], # ['C=C', '[CH2],O'], # ['[CH2],CCO'], # ['C=CCO', '[H],'], # ['C[CH],CO'], # ['C=CC', '[OH],'], # ['C[CH],CO'], # ['C/C=C\\O', '[H],'], # ['C[CH],CO'], # ['C=CCO', '[H],'], # ['C[CH],CO'], # ['CCC[O],'], # ['C[CH],CO'], # ['[CH2],CCO'], # ['C[CH],CO'], # ['CC[CH],O'], # ['CC[CH],O'], # ['C=CO', '[CH3],'], # ['CC[CH],O'], # ['C/C=C\\O', '[H],'], # ['CC[CH],O'], # ['CCC=O', '[H],'], # ['CC[CH],O'], # ['[CH2],CCO'], # ['C[C],(C)O'], # ['C=C(C)O', '[H],'], # ['C[C],(C)O'], # ['CC(C)=O', '[H],'], # ['CC(C)[O],'], # ['CC=O', '[CH3],'], # ['CC(C)[O],'], # ['CC(C)=O', '[H],'], # ['CC(C)[O],'], # ['C[C],(C)O'], # ['CCCC', '[CH3],'], # ['[CH2],CCC', 'C'], # ['CCCC', '[CH3],'], # ['C[CH],CC', 'C'], # ['CCCC', '[H],'], # ['C[CH],CC', '[HH],'], # ['CCCC', '[H],'], # ['C[CH],CC', '[HH],'], # ['CCCC', '[H],'], # ['[CH2],CCC', '[HH],'], # ['CCCC', '[H],'], # ['[CH2],CCC', '[HH],'], # ['CCCC', '[OH],'], # ['[CH2],CCC', 'O'], # ['CCCC', '[OH],'], # ['[CH2],CCC', 'O'], # ['CCCC', '[OH],'], # ['C[CH],CC', 'O'], # ['CCCC', '[OH],'], # ['C[CH],CC', 'O'], # ['CCCCO', '[CH3],'], # ['CCC[CH],O', 'C'], # ['CCCCO', '[CH3],'], # ['CCCC[O],', 'C'], # ['CCCCO', '[CH3],'], # ['CCCC[O],', 'C'], # ['CCCCO', '[CH3],'], # ['C[CH],CCO', 'C'], # ['CCCCO', '[CH3],'], # ['[CH2],CCCO', 'C'], # ['CCCCO', '[CH3],'], # ['CC[CH],CO', 'C'], # ['CCOCC', '[Cl],'], # ['[CH2],COCC', 'Cl'], # ['CCOCC', '[Cl],'], # ['C[CH],OCC', 'Cl'], # ['CCCCO', '[H],'], # ['CC[CH],CO', '[HH],'], # ['CCCCO', '[H],'], # ['CC[CH],CO', '[HH],'], # ['CCCCO', '[H],'], # ['C[CH],CCO', '[HH],'], # ['CCCCO', '[H],'], # ['C[CH],CCO', '[HH],'], # ['CCCCO', '[H],'], # ['CCC[CH],O', '[HH],'], # ['CCCCO', '[H],'], # ['CCC[CH],O', '[HH],'], # ['CCCCO', '[H],'], # ['CCCC[O],', '[HH],'], # ['CCCCO', '[H],'], # ['CCCC[O],', '[HH],'], # ['CCCCO', '[OH],'], # ['CCC[CH],O', 'O'], # ['CCCCO', '[OH],'], # ['C[CH],CCO', 'O'], # ['CCCCO', '[OH],'], # ['[CH2],CCCO', 'O'], # ['CCCCO', '[OH],'], # ['CC[CH],CO', 'O'], # ['CCCCO', '[OH],'], # ['CCCC[O],', 'O'], # ['CCOCC', '[OH],'], # ['C[CH],OCC', 'O'], # ['CCOCC', '[OH],'], # ['C[CH],OCC', 'O'], # ['CCOCC', '[OH],'], # ['[CH2],COCC', 'O'], # ['CCOCC', '[O],O'], # ['C[CH],OCC', 'OO'], # ['CCOCC', '[O],O'], # ['[CH2],COCC', 'OO'], # ['C[CH],CC'], # ['C=CC', '[CH3],'], # ['C[CH],CC'], # ['C=CCC', '[H],'], # ['C[CH],CC'], # ['C/C=C\\C', '[H],'], # ['[CH2],CCC'], # ['[CH2],C', 'C=C'], # ['[CH2],CCC'], # ['C=CCC', '[H],'], # ['[CH2],CCC'], # ['C[CH],CC'], # ['C[CH],CCO'], # ['C=CC', '[CH2],O'], # ['C[CH],CCO'], # ['C/C=C\\CO', '[H],'], # ['C[CH],CCO'], # ['C=CCCO', '[H],'], # ['C[CH],CCO'], # ['CCC[CH],O'], # ['C[CH],CCO'], # ['CC[CH],CO'], # ['C[CH],CCO'], # ['CCCC[O],'], # ['C[CH],CCO'], # ['[CH2],CCCO'], # ['CCC[CH],O'], # ['C=CO', '[CH2],C'], # ['CCC[CH],O'], # ['CCCC=O', '[H],'], # ['CCC[CH],O'], # ['CC/C=C\\O', '[H],'], # ['CCC[CH],O'], # ['[CH2],CCCO'], # ['CC[CH],CO'], # ['C=CCO', '[CH3],'], # ['CC[CH],CO'], # ['C=CCC', '[OH],'], # ['CC[CH],CO'], # ['CC/C=C\\O', '[H],'], # ['CC[CH],CO'], # ['C/C=C\\CO', '[H],'], # ['CC[CH],CO'], # ['CCC[CH],O'], # ['CC[CH],CO'], # ['[CH2],CCCO'], # ['CCCC[O],'], # ['[CH2],CC', 'C=O'], # ['CCCC[O],'], # ['CCCC=O', '[H],'], # ['CCCC[O],'], # ['CCC[CH],O'], # ['CCCC[O],'], # ['CC[CH],CO'], # ['CCCC[O],'], # ['[CH2],CCCO'], # ['[CH2],CCCO'], # ['[CH2],CO', 'C=C'], # ['[CH2],CCCO'], # ['C=CCCO', '[H],'], # ['C[CH],CCCCC', 'C'], # ['CCCCCCC', '[CH3],'], # ['C[CH],CCCCC', 'C'], # ['CCCCCCC', '[CH3],'], # ['[CH2],CCCCCC', 'C'], # ['CCCCCCC', '[CH3],'], # ['[CH2],CCCCCC', 'C'], # ['CCCCCCC', '[CH3],'], # ['CC[CH],CCCC', 'C'], # ['CCCCCCC', '[CH3],'], # ['CC[CH],CCCC', 'C'], # ['CCCCCCC', '[CH3],'], # ['CCC[CH],CCC', 'C'], # ['CCCCCCC', '[CH3],'], # ['CCC[CH],CCC', 'C'], # ['CCCCCCC', '[CH3],'], # ['[CH2],CCCCCC', '[HH],'], # ['CCCCCCC', '[H],'], # ['CCC[CH],CCC', '[HH],'], # ['CCCCCCC', '[H],'], # ['CCC[CH],CCC', '[HH],'], # ['CCCCCCC', '[H],'], # ['C[CH],CCCCC', '[HH],'], # ['CCCCCCC', '[H],'], # ['C[CH],CCCCC', '[HH],'], # ['CCCCCCC', '[H],'], # ['CC[CH],CCCC', '[HH],'], # ['CCCCCCC', '[H],'], # ['CC[CH],CCCC', '[HH],'], # ['CCCCCCC', '[H],'], # ['[CH2],C(C)(C)CC(C)C', 'C'], # ['CC(C)CC(C)(C)C', '[CH3],'], # ['[CH2],C(C)(C)CC(C)C', 'C'], # ['CC(C)CC(C)(C)C', '[CH3],'], # ['C[C],(C)CC(C)(C)C', 'C'], # ['CC(C)CC(C)(C)C', '[CH3],'], # ['C[C],(C)CC(C)(C)C', 'C'], # ['CC(C)CC(C)(C)C', '[CH3],'], # ['CC(C)[CH],C(C)(C)C', 'C'], # ['CC(C)CC(C)(C)C', '[CH3],'], # ['CC(C)[CH],C(C)(C)C', 'C'], # ['CC(C)CC(C)(C)C', '[CH3],'], # ['[CH2],[C@H],(C)CC(C)(C)C', 'C'], # ['CC(C)CC(C)(C)C', '[CH3],'], # ['[CH2],[C@H],(C)CC(C)(C)C', 'C'], # ['CC(C)CC(C)(C)C', '[CH3],'], # ['[CH2],C(C)(C)CC(C)C', '[HH],'], # ['CC(C)CC(C)(C)C', '[H],'], # ['[CH2],C(C)(C)CC(C)C', '[HH],'], # ['CC(C)CC(C)(C)C', '[H],'], # ['C[C],(C)CC(C)(C)C', '[HH],'], # ['CC(C)CC(C)(C)C', '[H],'], # ['C[C],(C)CC(C)(C)C', '[HH],'], # ['CC(C)CC(C)(C)C', '[H],'], # ['[CH2],[C@H],(C)CC(C)(C)C', '[HH],'], # ['CC(C)CC(C)(C)C', '[H],'], # ['CC(C)[CH],C(C)(C)C', '[HH],'], # ['CC(C)CC(C)(C)C', '[H],'], # ['CC(C)[CH],C(C)(C)C', '[HH],'], # ['CC(C)CC(C)(C)C', '[H],'], # ['[CH2],[C@H],(C)CC(C)(C)C', 'O'], # ['CC(C)CC(C)(C)C', '[OH],'], # ['[CH2],C(C)(C)CC(C)C', 'O'], # ['CC(C)CC(C)(C)C', '[OH],'], # ['[CH2],C(C)(C)CC(C)C', 'O'], # ['CC(C)CC(C)(C)C', '[OH],'], # ['C[C],(C)CC(C)(C)C', 'O'], # ['CC(C)CC(C)(C)C', '[OH],'], # ['CC(C)[CH],C(C)(C)C', 'O'], # ['CC(C)CC(C)(C)C', '[OH],'], # ['[CH2],[C@H],(C)CC(C)(C)C', 'OO'], # ['CC(C)CC(C)(C)C', '[O],O'], # ['CC(C)[CH],C(C)(C)C', 'OO'], # ['CC(C)CC(C)(C)C', '[O],O'], # ['CC(C)[CH],C(C)(C)C', 'OO'], # ['CC(C)CC(C)(C)C', '[O],O'], # ['[CH2],C(C)(C)CC(C)C', 'OO'], # ['CC(C)CC(C)(C)C', '[O],O'], # ['C[C],(C)CC(C)(C)C', 'OO'], # ['CC(C)CC(C)(C)C', '[O],O'], # ['C[C],(C)CC(C)(C)C'], # ['C[C],(C)C', 'C=C(C)C'], # ['C[C],(C)CC(C)(C)C'], # ['C=C(C)CC(C)(C)C', '[H],'], # ['C[C],(C)CC(C)(C)C'], # ['CC(C)=CC(C)(C)C', '[H],'], # ['C=O', '[CH3],'], # ['[CH],=O', 'C'], # ['C=O', '[H],'], # ['[CH],=O', '[HH],'], # ['C=O', '[H],'], # ['[CH],=O', '[HH],'], # ['C=O', '[OH],'], # ['[CH],=O', 'O'], # ['[CH3],', 'Cl'], # ['C', '[Cl],'], # ['[CH3],', '[HH],'], # ['C', '[H],'], # ['[CH3],', 'O'], # ['C', '[OH],'], # ['C[O],', 'C'], # ['CO', '[CH3],'], # ['C[O],', 'C'], # ['CO', '[CH3],'], # ['[CH2],O', 'C'], # ['CO', '[CH3],'], # ['[CH2],O', 'Cl'], # ['CO', '[Cl],'], # ['C[O],', 'Cl'], # ['CO', '[Cl],'], # ['C[O],', 'Cl'], # ['CO', '[Cl],'], # ['C[O],', '[HH],'], # ['CO', '[H],'], # ['C[O],', '[HH],'], # ['CO', '[H],'], # ['[CH2],O', '[HH],'], # ['CO', '[H],'], # ['[CH2],O', '[HH],'], # ['CO', '[H],'], # ['C[O],', 'O'], # ['CO', '[OH],'], # ['[CH2],O', 'O'], # ['CO', '[OH],'], # ['[CH2],O'], # ['C=O', '[H],'], # ['C[O],'], # ['C=O', '[H],'], # ['C[O],'], # ['[CH2],O'], # ['C', '[CH3],'], # ['C', '[CH3],'], # ['[CH],=O'], # ['[C-],#[O+],', '[H],'], # ['[CH],=O'], # ['[C-],#[O+],', '[H],'], # ['CCOCC', '[Cl],'], # ['[CH2],COCC', 'Cl'],