!------------------------------------------------------------------------------- !------------------------------------------------------------------------------- !This file is to show the structures of species used in Sur_v4 mechanism. !Species which included in PRF sub-mechanism are auto-created by KUCRS. !Species including ETBE, EtOH and toluene sub mechanism are added by T. Ogura and Y.Sakai. !------------------------------------------------------------------------------- !------------------------------------------------------------------------------- ----- nC7H16 (C7H16) ----- neqc : 2 C - C - C - C - C - C - C ----- molecByGroup ----- number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 5 nSym nIsom nIntRot : 18 1 6 nC7H16 M C 7 H 16 $ C/C/H3 2 C/C2/H2 5 $ 6 18 code 80000000 ----- iC8H18 (C8H18) ----- neqc : 3 C - C - C - C - C | |_- C |_- C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 nSym nIsom nIntRot : 729 1 7 iC8H18 M C 8 H 18 $ C/C/H3 5 C/C2/H2 1 C/C3/H 1 C/C4 1 $ 7 729 code 80000000 ----- nC7H15a (C7H15) ----- neqc : 1 C.- C - C - C - C - C - C ----- molecByGroup ----- radical group [P] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 5 nSym nIsom nIntRot : 6 1 6 nC7H15a R C 7 H 15 $ C/C/H3 2 C/C2/H2 5 $ P 6 6 code 80000024 ----- nC7H15b (C7H15) ----- neqc : 1 C - C.- C - C - C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 5 nSym nIsom nIntRot : 9 1 6 nC7H15b R C 7 H 15 $ C/C/H3 2 C/C2/H2 5 $ S 6 9 code 80000024 ----- nC7H15c (C7H15) ----- neqc : 1 C - C - C.- C - C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 5 nSym nIsom nIntRot : 9 1 6 nC7H15c R C 7 H 15 $ C/C/H3 2 C/C2/H2 5 $ S 6 9 code 80000024 ----- nC7H15d (C7H15) ----- neqc : 2 C - C - C - C.- C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 5 nSym nIsom nIntRot : 18 1 6 nC7H15d R C 7 H 15 $ C/C/H3 2 C/C2/H2 5 $ S 6 18 code 80000024 ----- C6H13a (C6H13) ----- neqc : 1 C.- C - C - C - C - C ----- molecByGroup ----- radical group [P] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 4 nSym nIsom nIntRot : 6 1 5 C6H13a R C 6 H 13 $ C/C/H3 2 C/C2/H2 4 $ P 5 6 code 80000024 ----- C5H11a (C5H11) ----- neqc : 1 C.- C - C - C - C ----- molecByGroup ----- radical group [P] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 3 nSym nIsom nIntRot : 6 1 4 C5H11a R C 5 H 11 $ C/C/H3 2 C/C2/H2 3 $ P 4 6 code 80000024 ----- nC3H7 (C3H7) ----- neqc : 1 C.- C - C ----- molecByGroup ----- radical group [P] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 1 nSym nIsom nIntRot : 6 1 2 nC3H7 R C 3 H 7 $ C/C/H3 2 C/C2/H2 1 $ P 2 6 code 80000024 ----- nC4H9 (C4H9) ----- neqc : 1 C.- C - C - C ----- molecByGroup ----- radical group [P] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 2 nSym nIsom nIntRot : 6 1 3 nC4H9 R C 4 H 9 $ C/C/H3 2 C/C2/H2 2 $ P 3 6 code 80000024 ----- iC8H17a (C8H17) ----- neqc : 1 C.- C - C - C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 4 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 nSym nIsom nIntRot : 162 1 7 iC8H17a R C 8 H 17 $ C/C/H3 5 C/C2/H2 1 C/C3/H 1 C/C4 1 $ P 7 162 code 80000024 ----- iC8H17b (C8H17) ----- neqc : 3 C - C - C.- C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 4 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 nSym nIsom nIntRot : 729 1 7 iC8H17b R C 8 H 17 $ C/C/H3 5 C/C2/H2 1 C/C3/H 1 C/C4 1 $ S 7 729 code 80000024 ----- iC8H17c (C8H17) ----- neqc : 2 C - C.- C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 4 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 nSym nIsom nIntRot : 1458 1 7 iC8H17c R C 8 H 17 $ C/C/H3 5 C/C2/H2 1 C/C3/H 1 C/C4 1 $ T 7 1458 code 80000024 ----- iC8H17d (C8H17) ----- neqc : 1 C.- C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 4 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 nSym nIsom nIntRot : 486 2 7 iC8H17d R C 8 H 17 $ C/C/H3 5 C/C2/H2 1 C/C3/H 1 C/C4 1 $ P 7 486 code 80000024 ----- C7H15a (C7H15) ----- neqc : 2 C - C.- C - C - C | |_- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 3 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 2 nSym nIsom nIntRot : 162 1 6 C7H15a R C 7 H 15 $ C/C/H3 4 C/C2/H2 1 C/C3/H 2 $ T 6 162 code 80000024 ----- tC4H9 (C4H9) ----- neqc : 3 C - C.- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 2 [C/C/H3] 3 [C/C3/H] 1 nSym nIsom nIntRot : 162 1 3 tC4H9 R C 4 H 9 $ C/C/H3 3 C/C3/H 1 $ T 3 162 code 80000024 ----- iC4H9 (C4H9) ----- neqc : 1 C.- C - C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 2 [C/C/H3] 3 [C/C3/H] 1 nSym nIsom nIntRot : 18 1 3 iC4H9 R C 4 H 9 $ C/C/H3 3 C/C3/H 1 $ P 3 18 code 80000024 ----- C5H11b (C5H11) ----- neqc : 1 C.- C - C |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 2 [C/C/H3] 4 [C/C4] 1 nSym nIsom nIntRot : 162 1 4 C5H11b R C 5 H 11 $ C/C/H3 4 C/C4 1 $ P 4 162 code 80000024 ----- iC3H7 (C3H7) ----- neqc : 2 C - C.- C ----- molecByGroup ----- radical group [S] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 1 nSym nIsom nIntRot : 18 1 2 iC3H7 R C 3 H 7 $ C/C/H3 2 C/C2/H2 1 $ S 2 18 code 80000024 ----- C7H15OOa (C7H15O2) ----- neqc : 1 O.- O - C - C - C - C - C - C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 5 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 7 C7H15OOa R C 7 H 15 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 5 O/C/O 1 O/H/O 1 $ ALPEROX 7 3 code a0008066 ----- C7H15Oa (C7H15O) ----- neqc : 1 O.- C - C - C - C - C - C - C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 5 [O/C/H] 1 nSym nIsom nIntRot : 3 1 6 C7H15Oa R C 7 H 15 O 1 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 5 O/C/H 1 $ ALKOXY 6 3 code a0020064 ----- C3H6 (C3H6) ----- neqc : 1 C = C - C ----- molecByGroup ----- number of atom groups : 3 [C/CD/H3] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 1 C3H6 M C 3 H 6 $ C/CD/H3 1 CD/C/H 1 CD/H2 1 $ 1 3 code 82000000 ----- C7H15OOb (C7H15O2) ----- neqc : 1 O.- O - C - C - C - C - C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C7H15OOb R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ ALPEROX 7 9 code a0008066 ----- C7H15Ob (C7H15O) ----- neqc : 1 O.- C - C - C - C - C - C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/H] 1 nSym nIsom nIntRot : 9 2 6 C7H15Ob R C 7 H 15 O 1 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/H 1 $ ALKOXY 6 9 code a0020064 ----- C6H12a (C6H12) ----- neqc : 1 C = C - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 4 C6H12a M C 6 H 12 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 2 CD/C/H 1 CD/H2 1 $ 4 3 code 82000000 ----- n1C4H8 (C4H8) ----- neqc : 1 C = C - C - C ----- molecByGroup ----- number of atom groups : 4 [C/C/CD/H2] 1 [C/C/H3] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 2 n1C4H8 M C 4 H 8 $ C/C/CD/H2 1 C/C/H3 1 CD/C/H 1 CD/H2 1 $ 2 3 code 82000000 ----- C7H15OOc (C7H15O2) ----- neqc : 1 O.- O - C - C - C - C - C |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C7H15OOc R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ ALPEROX 7 9 code a0008066 ----- C7H15Oc (C7H15O) ----- neqc : 1 C - C - C - C - C - C - C |_- O. ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/H] 1 nSym nIsom nIntRot : 9 2 6 C7H15Oc R C 7 H 15 O 1 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/H 1 $ ALKOXY 6 9 code a0020064 ----- C5H10a (C5H10) ----- neqc : 1 C = C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 3 C5H10a M C 5 H 10 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 1 CD/C/H 1 CD/H2 1 $ 3 3 code 82000000 ----- C7H15OOd (C7H15O2) ----- neqc : 2 C - C - C - C - C - C - C |_- O - O. ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 7 C7H15OOd R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ ALPEROX 7 9 code a0008066 ----- C7H15Od (C7H15O) ----- neqc : 2 C - C - C - C - C - C - C |_- O. ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/H] 1 nSym nIsom nIntRot : 9 1 6 C7H15Od R C 7 H 15 O 1 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/H 1 $ ALKOXY 6 9 code a0020064 ----- C6H13b (C6H13) ----- neqc : 1 C - C - C.- C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 4 nSym nIsom nIntRot : 9 1 5 C6H13b R C 6 H 13 $ C/C/H3 2 C/C2/H2 4 $ S 5 9 code 80000024 ----- C6H13c (C6H13) ----- neqc : 1 C - C.- C - C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 4 nSym nIsom nIntRot : 9 1 5 C6H13c R C 6 H 13 $ C/C/H3 2 C/C2/H2 4 $ S 5 9 code 80000024 ----- C6H13OOa (C6H13O2) ----- neqc : 1 O.- O - C - C - C - C - C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 6 C6H13OOa R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ ALPEROX 6 3 code a0008066 ----- C6H13Oa (C6H13O) ----- neqc : 1 O.- C - C - C - C - C - C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 4 [O/C/H] 1 nSym nIsom nIntRot : 3 1 5 C6H13Oa R C 6 H 13 O 1 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 4 O/C/H 1 $ ALKOXY 5 3 code a0020064 ----- C5H11c (C5H11) ----- neqc : 1 C - C.- C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 3 nSym nIsom nIntRot : 9 1 4 C5H11c R C 5 H 11 $ C/C/H3 2 C/C2/H2 3 $ S 4 9 code 80000024 ----- C5H11OOa (C5H11O2) ----- neqc : 1 O.- O - C - C - C - C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 5 C5H11OOa R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ ALPEROX 5 3 code a0008066 ----- C5H11Oa (C5H11O) ----- neqc : 1 O.- C - C - C - C - C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 3 [O/C/H] 1 nSym nIsom nIntRot : 3 1 4 C5H11Oa R C 5 H 11 O 1 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 3 O/C/H 1 $ ALKOXY 4 3 code a0020064 ----- nC3H7OO (C3H7O2) ----- neqc : 1 O.- O - C - C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 3 nC3H7OO R C 3 H 7 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ ALPEROX 3 3 code a0008066 ----- nC3H7O (C3H7O) ----- neqc : 1 O.- C - C - C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [O/C/H] 1 nSym nIsom nIntRot : 3 1 2 nC3H7O R C 3 H 7 O 1 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 1 O/C/H 1 $ ALKOXY 2 3 code a0020064 ----- nC4H9OO (C4H9O2) ----- neqc : 1 O.- O - C - C - C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 4 nC4H9OO R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ ALPEROX 4 3 code a0008066 ----- nC4H9O (C4H9O) ----- neqc : 1 O.- C - C - C - C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [O/C/H] 1 nSym nIsom nIntRot : 3 1 3 nC4H9O R C 4 H 9 O 1 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 2 O/C/H 1 $ ALKOXY 3 3 code a0020064 ----- C7H14a (C7H14) ----- neqc : 1 C = C - C - C - C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CD/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CD/H3] 1 [CD/C2] 1 [CD/H2] 1 nSym nIsom nIntRot : 27 1 5 C7H14a M C 7 H 14 $ C/C/CD/H2 1 C/C/H3 2 C/C3/H 1 C/CD/H3 1 CD/C2 1 CD/H2 1 $ 5 27 code 82000000 ----- iC4H8 (C4H8) ----- neqc : 1 C = C - C |_- C ----- molecByGroup ----- number of atom groups : 3 [C/CD/H3] 2 [CD/C2] 1 [CD/H2] 1 nSym nIsom nIntRot : 18 1 2 iC4H8 M C 4 H 8 $ C/CD/H3 2 CD/C2 1 CD/H2 1 $ 2 18 code 82000000 ----- C8H17OOa (C8H17O2) ----- neqc : 1 O.- O - C - C - C - C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 8 C8H17OOa R C 8 H 17 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ ALPEROX 8 81 code a0008066 ----- C8H17Oa (C8H17O) ----- neqc : 1 O.- C - C - C - C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/H] 1 nSym nIsom nIntRot : 81 1 7 C8H17Oa R C 8 H 17 O 1 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/H 1 $ ALKOXY 7 81 code a0020064 ----- C7H14b (C7H14) ----- neqc : 3 C - C - C = C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 3 [C/C3/CD] 1 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 243 1 5 C7H14b M C 7 H 14 $ C/C/H3 3 C/C3/CD 1 C/CD/H3 1 CD/C/H 2 $ 5 243 code 82000000 ----- C7H14c (C7H14) ----- neqc : 2 C - C = C - C - C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/CD/H] 1 [C/CD/H3] 2 [CD/C/H] 1 [CD/C2] 1 nSym nIsom nIntRot : 81 1 5 C7H14c M C 7 H 14 $ C/C/H3 2 C/C2/CD/H 1 C/CD/H3 2 CD/C/H 1 CD/C2 1 $ 5 81 code 82000000 ----- C8H17OOb (C8H17O2) ----- neqc : 1 O.- O - C - C - C | |_- C | |_- C |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 729 2 8 C8H17OOb R C 8 H 17 O 2 $ C/C/H3 5 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ ALPEROX 8 729 code a0008066 ----- C8H17Ob (C8H17O) ----- neqc : 3 C - C - C - C - C | | |_- C | |_- O. |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/H] 1 nSym nIsom nIntRot : 729 2 7 C8H17Ob R C 8 H 17 O 1 $ C/C/H3 5 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/H 1 $ ALKOXY 7 729 code a0020064 ----- C8H17OOc (C8H17O2) ----- neqc : 1 O.- O - C - C - C - C | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 729 1 8 C8H17OOc R C 8 H 17 O 2 $ C/C/H3 5 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 1 O/H/O 1 $ ALPEROX 8 729 code a0008066 ----- C8H17Oc (C8H17O) ----- neqc : 1 O.- C - C - C - C | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/H] 1 nSym nIsom nIntRot : 729 1 7 C8H17Oc R C 8 H 17 O 1 $ C/C/H3 5 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/H 1 $ ALKOXY 7 729 code a0020064 ----- C7H14d (C7H14) ----- neqc : 1 C = C - C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 3 [C/C4] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 81 1 5 C7H14d M C 7 H 14 $ C/C/CD/H2 1 C/C/H3 3 C/C4 1 CD/C/H 1 CD/H2 1 $ 5 81 code 82000000 ----- C8H17OOd (C8H17O2) ----- neqc : 1 O.- O - C - C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 8 C8H17OOd R C 8 H 17 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ ALPEROX 8 243 code a0008066 ----- C8H17Od (C8H17O) ----- neqc : 1 O.- C - C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/H] 1 nSym nIsom nIntRot : 243 2 7 C8H17Od R C 8 H 17 O 1 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/H 1 $ ALKOXY 7 243 code a0020064 ----- C7H15OOe (C7H15O2) ----- neqc : 1 O.- O - C - C - C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 7 C7H15OOe R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ ALPEROX 7 81 code a0008066 ----- C7H15Oe (C7H15O) ----- neqc : 1 O.- C - C - C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/H] 1 nSym nIsom nIntRot : 81 1 6 C7H15Oe R C 7 H 15 O 1 $ C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/H 1 $ ALKOXY 6 81 code a0020064 ----- tC4H9OO (C4H9O2) ----- neqc : 1 O.- O - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 4 [C/C/H3] 3 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 4 tC4H9OO R C 4 H 9 O 2 $ C/C/H3 3 C/C3/O 1 O/C/O 1 O/H/O 1 $ ALPEROX 4 81 code a0008066 ----- tC4H9O (C4H9O) ----- neqc : 1 O.- C - C |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 3 [C/C/H3] 3 [C/C3/O] 1 [O/C/H] 1 nSym nIsom nIntRot : 81 1 3 tC4H9O R C 4 H 9 O 1 $ C/C/H3 3 C/C3/O 1 O/C/H 1 $ ALKOXY 3 81 code a0020064 ----- iC4H9OO (C4H9O2) ----- neqc : 1 O.- O - C - C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 4 iC4H9OO R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/O 1 O/H/O 1 $ ALPEROX 4 9 code a0008066 ----- iC4H9O (C4H9O) ----- neqc : 1 O.- C - C - C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/H] 1 [O/C/H] 1 nSym nIsom nIntRot : 9 1 3 iC4H9O R C 4 H 9 O 1 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/H 1 $ ALKOXY 3 9 code a0020064 ----- C5H11OOb (C5H11O2) ----- neqc : 1 O.- O - C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 3 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 5 C5H11OOb R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C4 1 O/C/O 1 O/H/O 1 $ ALPEROX 5 81 code a0008066 ----- C5H11Ob (C5H11O) ----- neqc : 1 O.- C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 3 [C/C4] 1 [O/C/H] 1 nSym nIsom nIntRot : 81 1 4 C5H11Ob R C 5 H 11 O 1 $ C/C/H2/O 1 C/C/H3 3 C/C4 1 O/C/H 1 $ ALKOXY 4 81 code a0020064 ----- iC3H7OO (C3H7O2) ----- neqc : 1 O.- O - C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 3 iC3H7OO R C 3 H 7 O 2 $ C/C/H3 2 C/C2/H/O 1 O/C/O 1 O/H/O 1 $ ALPEROX 3 9 code a0008066 ----- iC3H7O (C3H7O) ----- neqc : 1 O.- C - C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 3 [C/C/H3] 2 [C/C2/H/O] 1 [O/C/H] 1 nSym nIsom nIntRot : 9 1 2 iC3H7O R C 3 H 7 O 1 $ C/C/H3 2 C/C2/H/O 1 O/C/H 1 $ ALKOXY 2 9 code a0020064 ----- C7H14e (C7H14) ----- neqc : 1 C = C - C - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 3 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 5 C7H14e M C 7 H 14 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 3 CD/C/H 1 CD/H2 1 $ 5 3 code 82000000 ----- C7H14OOHa (C7H15O2) ----- neqc : 1 O - O - C - C.- C - C - C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 5 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 8 C7H14OOHa R C 7 H 15 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 5 O/C/O 1 O/H/O 1 $ S 8 3 code a0008024 ----- C7H14OOHb (C7H15O2) ----- neqc : 1 O - O - C - C - C.- C - C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 5 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 8 C7H14OOHb R C 7 H 15 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 5 O/C/O 1 O/H/O 1 $ S 8 3 code a0008024 ----- C7H14OOHc (C7H15O2) ----- neqc : 1 O - O - C - C - C - C.- C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 5 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 8 C7H14OOHc R C 7 H 15 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 5 O/C/O 1 O/H/O 1 $ S 8 3 code a0008024 ----- C7H15OOHa (C7H16O2) ----- neqc : 1 O - O - C - C - C - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 5 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 8 C7H15OOHa M C 7 H 16 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 5 O/C/O 1 O/H/O 1 $ 8 3 code a0008000 ----- aC3H5 (C3H5) ----- neqc : 1 C.- C = C ----- molecByGroup ----- radical group [ALLYLP] number of atom groups : 3 [C/CD/H3] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 2 1 1 aC3H5 R C 3 H 5 $ C/CD/H3 1 CD/C/H 1 CD/H2 1 $ ALLYLP 1 2 code 82000034 ----- C7H14f (C7H14) ----- neqc : 1 C - C = C - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 9 1 5 C7H14f M C 7 H 14 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 2 C/CD/H3 1 CD/C/H 2 $ 5 9 code 82000000 ----- C7H14OOHd (C7H15O2) ----- neqc : 1 O - O - C - C.- C - C - C - C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHd R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H14OOHe (C7H15O2) ----- neqc : 1 O - O - C - C - C.- C - C - C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHe R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H14OOHf (C7H15O2) ----- neqc : 1 O - O - C - C - C - C.- C - C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHf R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H14OOHg (C7H15O2) ----- neqc : 1 O - O - C - C - C - C - C - C |_- C. ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 8 C7H14OOHg R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ P 8 6 code a0008024 ----- C7H15OOHb (C7H16O2) ----- neqc : 1 O - O - C - C - C - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H15OOHb M C 7 H 16 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ 8 9 code a0008000 ----- C5H11CHOa (C6H12O) ----- neqc : 1 O = C - C - C - C - C - C ----- molecByGroup ----- number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 3 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 5 C5H11CHOa M C 6 H 12 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 3 CO/C/H 1 $ 5 3 code a0200000 ----- C6H11a (C6H11) ----- neqc : 1 C = C - C.- C - C - C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 4 C6H11a R C 6 H 11 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 2 CD/C/H 1 CD/H2 1 $ ALLYLS 4 3 code 82000034 ----- nC4H7a (C4H7) ----- neqc : 1 C = C - C.- C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 4 [C/C/CD/H2] 1 [C/C/H3] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 2 nC4H7a R C 4 H 7 $ C/C/CD/H2 1 C/C/H3 1 CD/C/H 1 CD/H2 1 $ ALLYLS 2 3 code 82000034 ----- C7H14g (C7H14) ----- neqc : 1 C - C - C = C - C - C - C ----- molecByGroup ----- number of atom groups : 4 [C/C/CD/H2] 2 [C/C/H3] 2 [C/C2/H2] 1 [CD/C/H] 2 nSym nIsom nIntRot : 9 1 5 C7H14g M C 7 H 14 $ C/C/CD/H2 2 C/C/H3 2 C/C2/H2 1 CD/C/H 2 $ 5 9 code 82000000 ----- C7H14OOHh (C7H15O2) ----- neqc : 1 O - O - C - C.- C - C - C |_- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHh R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H14OOHi (C7H15O2) ----- neqc : 1 O - O - C - C - C.- C - C |_- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHi R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H14OOHj (C7H15O2) ----- neqc : 1 O - O - C - C - C - C.- C |_- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHj R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H14OOHk (C7H15O2) ----- neqc : 1 O - O - C - C - C - C - C |_- C.- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHk R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H14OOHl (C7H15O2) ----- neqc : 1 O - O - C - C - C - C - C |_- C - C. ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 8 C7H14OOHl R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ P 8 6 code a0008024 ----- C7H15OOHc (C7H16O2) ----- neqc : 1 O - O - C - C - C - C - C |_- C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H15OOHc M C 7 H 16 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ 8 9 code a0008000 ----- C4H9CHOa (C5H10O) ----- neqc : 1 O = C - C - C - C - C ----- molecByGroup ----- number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 4 C4H9CHOa M C 5 H 10 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 2 CO/C/H 1 $ 4 3 code a0200000 ----- C2H5CHO (C3H6O) ----- neqc : 1 O = C - C - C ----- molecByGroup ----- number of atom groups : 3 [C/C/CO/H2] 1 [C/C/H3] 1 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 2 C2H5CHO M C 3 H 6 O 1 $ C/C/CO/H2 1 C/C/H3 1 CO/C/H 1 $ 2 3 code a0200000 ----- C5H9a (C5H9) ----- neqc : 1 C = C - C.- C - C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 3 C5H9a R C 5 H 9 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 1 CD/C/H 1 CD/H2 1 $ ALLYLS 3 3 code 82000034 ----- C7H14OOHm (C7H15O2) ----- neqc : 1 C.- C - C - C - C - C - C |_- O - O ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 8 C7H14OOHm R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ P 8 6 code a0008024 ----- C7H14OOHn (C7H15O2) ----- neqc : 1 C - C.- C - C - C - C - C |_- O - O ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHn R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H14OOHo (C7H15O2) ----- neqc : 1 C - C - C.- C - C - C - C |_- O - O ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 C7H14OOHo R C 7 H 15 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 8 9 code a0008024 ----- C7H15OOHd (C7H16O2) ----- neqc : 2 C - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 8 C7H15OOHd M C 7 H 16 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ 8 9 code a0008000 ----- nC3H7CHO (C4H8O) ----- neqc : 1 O = C - C - C - C ----- molecByGroup ----- number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 3 nC3H7CHO M C 4 H 8 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 1 CO/C/H 1 $ 3 3 code a0200000 ----- C6H13OOb (C6H13O2) ----- neqc : 1 O.- O - C - C - C - C |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 C6H13OOb R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ ALPEROX 6 9 code a0008066 ----- C6H13Ob (C6H13O) ----- neqc : 1 C - C - C - C - C - C |_- O. ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/H] 1 nSym nIsom nIntRot : 9 2 5 C6H13Ob R C 6 H 13 O 1 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/H 1 $ ALKOXY 5 9 code a0020064 ----- C6H13OOc (C6H13O2) ----- neqc : 1 O.- O - C - C - C - C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 C6H13OOc R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ ALPEROX 6 9 code a0008066 ----- C6H13Oc (C6H13O) ----- neqc : 1 O.- C - C - C - C - C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/H] 1 nSym nIsom nIntRot : 9 2 5 C6H13Oc R C 6 H 13 O 1 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/H 1 $ ALKOXY 5 9 code a0020064 ----- C6H12OOHa (C6H13O2) ----- neqc : 1 O - O - C - C.- C - C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 7 C6H12OOHa R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 7 3 code a0008024 ----- C6H12OOHb (C6H13O2) ----- neqc : 1 O - O - C - C - C.- C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 7 C6H12OOHb R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 7 3 code a0008024 ----- C6H12OOHc (C6H13O2) ----- neqc : 1 O - O - C - C - C - C.- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 7 C6H12OOHc R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ S 7 3 code a0008024 ----- C6H13OOHa (C6H14O2) ----- neqc : 1 O - O - C - C - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 4 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 7 C6H13OOHa M C 6 H 14 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 4 O/C/O 1 O/H/O 1 $ 7 3 code a0008000 ----- C5H11OOc (C5H11O2) ----- neqc : 1 O.- O - C - C - C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 5 C5H11OOc R C 5 H 11 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ ALPEROX 5 9 code a0008066 ----- C5H11Oc (C5H11O) ----- neqc : 1 O.- C - C - C - C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/H] 1 nSym nIsom nIntRot : 9 2 4 C5H11Oc R C 5 H 11 O 1 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 2 O/C/H 1 $ ALKOXY 4 9 code a0020064 ----- C5H10OOHa (C5H11O2) ----- neqc : 1 O - O - C - C.- C - C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 6 C5H10OOHa R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 6 3 code a0008024 ----- C5H10OOHb (C5H11O2) ----- neqc : 1 O - O - C - C - C.- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 6 C5H10OOHb R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 6 3 code a0008024 ----- C5H10OOHc (C5H11O2) ----- neqc : 1 O - O - C - C - C - C.- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 6 C5H10OOHc R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 6 3 code a0008024 ----- C5H11OOHa (C5H12O2) ----- neqc : 1 O - O - C - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 6 C5H11OOHa M C 5 H 12 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ 6 3 code a0008000 ----- C3H6OOHab (C3H7O2) ----- neqc : 1 O - O - C - C.- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 4 C3H6OOHab R C 3 H 7 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ S 4 3 code a0008024 ----- C3H6OOHac (C3H7O2) ----- neqc : 1 O - O - C - C - C. ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 2 1 4 C3H6OOHac R C 3 H 7 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ P 4 2 code a0008024 ----- nC3H7OOH (C3H8O2) ----- neqc : 1 O - O - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 4 nC3H7OOH M C 3 H 8 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ 4 3 code a0008000 ----- C4H8OOHab (C4H9O2) ----- neqc : 1 O - O - C - C.- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 5 C4H8OOHab R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ S 5 3 code a0008024 ----- C4H8OOHac (C4H9O2) ----- neqc : 1 O - O - C - C - C.- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 5 C4H8OOHac R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ S 5 3 code a0008024 ----- C4H8OOHad (C4H9O2) ----- neqc : 1 O - O - C - C - C - C. ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 2 1 5 C4H8OOHad R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ P 5 2 code a0008024 ----- nC4H9OOH (C4H10O2) ----- neqc : 1 O - O - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 5 nC4H9OOH M C 4 H 10 O 2 $ C/C/H2/O 1 C/C/H3 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ 5 3 code a0008000 ----- C7H13a (C7H13) ----- neqc : 1 C = C - C.- C - C | |_- C |_- C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 6 [C/C/CD/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CD/H3] 1 [CD/C2] 1 [CD/H2] 1 nSym nIsom nIntRot : 27 1 5 C7H13a R C 7 H 13 $ C/C/CD/H2 1 C/C/H3 2 C/C3/H 1 C/CD/H3 1 CD/C2 1 CD/H2 1 $ ALLYLS 5 27 code 82000034 ----- C6H13d (C6H13) ----- neqc : 1 C - C.- C - C - C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 3 [C/C/H3] 3 [C/C2/H2] 2 [C/C3/H] 1 nSym nIsom nIntRot : 27 1 5 C6H13d R C 6 H 13 $ C/C/H3 3 C/C2/H2 2 C/C3/H 1 $ S 5 27 code 80000024 ----- iC4H7a (C4H7) ----- neqc : 1 C.- C = C |_- C ----- molecByGroup ----- radical group [ALLYLP] number of atom groups : 3 [C/CD/H3] 2 [CD/C2] 1 [CD/H2] 1 nSym nIsom nIntRot : 6 1 2 iC4H7a R C 4 H 7 $ C/CD/H3 2 CD/C2 1 CD/H2 1 $ ALLYLP 2 6 code 82000034 ----- C8H16OOHa (C8H17O2) ----- neqc : 1 O - O - C - C - C.- C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 9 C8H16OOHa R C 8 H 17 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ S 9 81 code a0008024 ----- C8H16OOHb (C8H17O2) ----- neqc : 1 O - O - C - C - C - C.- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 162 1 9 C8H16OOHb R C 8 H 17 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ T 9 162 code a0008024 ----- C8H16OOHc (C8H17O2) ----- neqc : 1 O - O - C - C - C - C - C | |_- C |_- C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 54 2 9 C8H16OOHc R C 8 H 17 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 9 54 code a0008024 ----- C8H17OOHa (C8H18O2) ----- neqc : 1 O - O - C - C - C - C - C | |_- C |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 9 C8H17OOHa M C 8 H 18 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ 9 81 code a0008000 ----- C7H13b (C7H13) ----- neqc : 1 C = C - C.- C - C |_- C |_- C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 3 [C/C4] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 81 1 5 C7H13b R C 7 H 13 $ C/C/CD/H2 1 C/C/H3 3 C/C4 1 CD/C/H 1 CD/H2 1 $ ALLYLS 5 81 code 82000034 ----- CH3CHCHO (C3H5O) ----- neqc : 1 O = C - C.- C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 3 [C/C/CO/H2] 1 [C/C/H3] 1 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 2 CH3CHCHO R C 3 H 5 O 1 $ C/C/CO/H2 1 C/C/H3 1 CO/C/H 1 $ CCJCHO 2 3 code a0200034 ----- C7H13c (C7H13) ----- neqc : 2 C - C.- C = C - C | |_- C |_- C ----- molecByGroup ----- radical group [ALLYLT] number of atom groups : 5 [C/C/H3] 2 [C/C2/CD/H] 1 [C/CD/H3] 2 [CD/C/H] 1 [CD/C2] 1 nSym nIsom nIntRot : 162 1 5 C7H13c R C 7 H 13 $ C/C/H3 2 C/C2/CD/H 1 C/CD/H3 2 CD/C/H 1 CD/C2 1 $ ALLYLT 5 162 code 82000034 ----- iC3H6vCHO (C4H7O) ----- neqc : 1 O = C - C.- C |_- C ----- molecByGroup ----- radical group [C2CJCHO] number of atom groups : 3 [C/C/H3] 2 [C/C2/CO/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 18 1 3 iC3H6vCHO R C 4 H 7 O 1 $ C/C/H3 2 C/C2/CO/H 1 CO/C/H 1 $ C2CJCHO 3 18 code a0200034 ----- C8H16a (C8H16) ----- neqc : 3 C - C - C = C - C | |_- C |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 3 [C/C3/CD] 1 [C/CD/H3] 2 [CD/C/H] 1 [CD/C2] 1 nSym nIsom nIntRot : 729 1 6 C8H16a M C 8 H 16 $ C/C/H3 3 C/C3/CD 1 C/CD/H3 2 CD/C/H 1 CD/C2 1 $ 6 729 code 82000000 ----- C8H16OOHd (C8H17O2) ----- neqc : 1 O - O - C - C - C. | |_- C | |_- C |_- C - C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 162 2 9 C8H16OOHd R C 8 H 17 O 2 $ C/C/H3 5 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 9 162 code a0008024 ----- C8H16OOHe (C8H17O2) ----- neqc : 1 O - O - C - C.- C | |_- C |_- C - C |_- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 6 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 1458 2 9 C8H16OOHe R C 8 H 17 O 2 $ C/C/H3 5 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ T 9 1458 code a0008024 ----- C8H16OOHf (C8H17O2) ----- neqc : 1 O - O - C - C - C | |_- C | |_- C |_- C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 486 2 9 C8H16OOHf R C 8 H 17 O 2 $ C/C/H3 5 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 9 486 code a0008024 ----- C8H17OOHb (C8H18O2) ----- neqc : 1 O - O - C - C - C | |_- C | |_- C |_- C - C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 729 2 9 C8H17OOHb M C 8 H 18 O 2 $ C/C/H3 5 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ 9 729 code a0008000 ----- C4H9CHOb (C5H10O) ----- neqc : 1 O = C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 3 [C/C/H3] 3 [C/C3/CO] 1 [CO/C/H] 1 nSym nIsom nIntRot : 81 1 4 C4H9CHOb M C 5 H 10 O 1 $ C/C/H3 3 C/C3/CO 1 CO/C/H 1 $ 4 81 code a0200000 ----- iC3H7CHO (C4H8O) ----- neqc : 1 O = C - C - C |_- C ----- molecByGroup ----- number of atom groups : 3 [C/C/H3] 2 [C/C2/CO/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 9 1 3 iC3H7CHO M C 4 H 8 O 1 $ C/C/H3 2 C/C2/CO/H 1 CO/C/H 1 $ 3 9 code a0200000 ----- C8H16b (C8H16) ----- neqc : 1 C = C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CD/H2] 1 [C/C/H3] 3 [C/C4] 1 [C/CD/H3] 1 [CD/C2] 1 [CD/H2] 1 nSym nIsom nIntRot : 243 1 6 C8H16b M C 8 H 16 $ C/C/CD/H2 1 C/C/H3 3 C/C4 1 C/CD/H3 1 CD/C2 1 CD/H2 1 $ 6 243 code 82000000 ----- C8H16OOHg (C8H17O2) ----- neqc : 1 O - O - C - C.- C - C | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 6 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 729 1 9 C8H16OOHg R C 8 H 17 O 2 $ C/C/H3 5 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 1 O/H/O 1 $ S 9 729 code a0008024 ----- C8H16OOHh (C8H17O2) ----- neqc : 1 O - O - C - C - C - C. | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 162 1 9 C8H16OOHh R C 8 H 17 O 2 $ C/C/H3 5 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 9 162 code a0008024 ----- C8H16OOHi (C8H17O2) ----- neqc : 1 O - O - C - C - C - C | |_- C | |_- C |_- C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 486 2 9 C8H16OOHi R C 8 H 17 O 2 $ C/C/H3 5 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 9 486 code a0008024 ----- C8H17OOHc (C8H18O2) ----- neqc : 1 O - O - C - C - C - C | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 5 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 729 1 9 C8H17OOHc M C 8 H 18 O 2 $ C/C/H3 5 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 1 O/H/O 1 $ 9 729 code a0008000 ----- C6H14COa (C7H14O) ----- neqc : 1 O = C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 3 [C/C4] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 243 1 6 C6H14COa M C 7 H 14 O 1 $ C/C/CO/H2 1 C/C/H3 3 C/C4 1 C/CO/H3 1 CO/C2 1 $ 6 243 code a0100000 ----- CH3COCH3 (C3H6O) ----- neqc : 1 O = C - C |_- C ----- molecByGroup ----- number of atom groups : 2 [C/CO/H3] 2 [CO/C2] 1 nSym nIsom nIntRot : 18 1 2 CH3COCH3 M C 3 H 6 O 1 $ C/CO/H3 2 CO/C2 1 $ 2 18 code a0100000 ----- C6H13e (C6H13) ----- neqc : 1 C.- C - C - C |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 3 [C/C/H3] 4 [C/C2/H2] 1 [C/C4] 1 nSym nIsom nIntRot : 162 1 5 C6H13e R C 6 H 13 $ C/C/H3 4 C/C2/H2 1 C/C4 1 $ P 5 162 code 80000024 ----- C8H16OOHj (C8H17O2) ----- neqc : 1 O - O - C - C.- C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 1 9 C8H16OOHj R C 8 H 17 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ T 9 243 code a0008024 ----- C8H16OOHk (C8H17O2) ----- neqc : 1 O - O - C - C - C.- C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 9 C8H16OOHk R C 8 H 17 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ S 9 243 code a0008024 ----- C8H16OOHl (C8H17O2) ----- neqc : 1 O - O - C - C - C - C - C | |_- C | |_- C |_- C. ----- molecByGroup ----- radical group [P] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 162 2 9 C8H16OOHl R C 8 H 17 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 9 162 code a0008024 ----- C8H17OOHd (C8H18O2) ----- neqc : 1 O - O - C - C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 9 C8H17OOHd M C 8 H 18 O 2 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 1 O/H/O 1 $ 9 243 code a0008000 ----- C7H15b (C7H15) ----- neqc : 1 C - C.- C - C - C |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 3 [C/C/H3] 4 [C/C2/H2] 2 [C/C4] 1 nSym nIsom nIntRot : 243 1 6 C7H15b R C 7 H 15 $ C/C/H3 4 C/C2/H2 2 C/C4 1 $ S 6 243 code 80000024 ----- C7H14OOHp (C7H15O2) ----- neqc : 1 O - O - C - C.- C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 6 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 8 C7H14OOHp R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ S 8 81 code a0008024 ----- C7H14OOHq (C7H15O2) ----- neqc : 1 O - O - C - C - C.- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 6 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 162 1 8 C7H14OOHq R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ T 8 162 code a0008024 ----- C7H14OOHr (C7H15O2) ----- neqc : 1 O - O - C - C - C - C. | |_- C |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 54 2 8 C7H14OOHr R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ P 8 54 code a0008024 ----- C7H14OOHs (C7H15O2) ----- neqc : 1 O - O - C - C - C - C | |_- C |_- C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 54 2 8 C7H14OOHs R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ P 8 54 code a0008024 ----- C7H15OOHe (C7H16O2) ----- neqc : 1 O - O - C - C - C - C | |_- C |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 8 C7H15OOHe M C 7 H 16 O 2 $ C/C/H3 4 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ 8 81 code a0008000 ----- C5H12COa (C6H12O) ----- neqc : 1 O = C - C - C - C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 27 1 5 C5H12COa M C 6 H 12 O 1 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 C/CO/H3 1 CO/C2 1 $ 5 27 code a0100000 ----- C4H8OOHti (C4H9O2) ----- neqc : 1 O - O - C - C. |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 4 [C/C/H3] 3 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 1 5 C4H8OOHti R C 4 H 9 O 2 $ C/C/H3 3 C/C3/O 1 O/C/O 1 O/H/O 1 $ P 5 18 code a0008024 ----- tC4H9OOH (C4H10O2) ----- neqc : 1 O - O - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 3 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 5 tC4H9OOH M C 4 H 10 O 2 $ C/C/H3 3 C/C3/O 1 O/C/O 1 O/H/O 1 $ 5 81 code a0008000 ----- C4H8OOHit (C4H9O2) ----- neqc : 1 O - O - C - C.- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 1 5 C4H8OOHit R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/O 1 O/H/O 1 $ T 5 18 code a0008024 ----- C4H8OOHii (C4H9O2) ----- neqc : 1 O - O - C - C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 5 C4H8OOHii R C 4 H 9 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/O 1 O/H/O 1 $ P 5 6 code a0008024 ----- iC4H9OOH (C4H10O2) ----- neqc : 1 O - O - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 5 iC4H9OOH M C 4 H 10 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C3/H 1 O/C/O 1 O/H/O 1 $ 5 9 code a0008000 ----- C5H10OOHd (C5H11O2) ----- neqc : 1 O - O - C - C - C. |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 3 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 1 6 C5H10OOHd R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C4 1 O/C/O 1 O/H/O 1 $ P 6 18 code a0008024 ----- C5H11OOHb (C5H12O2) ----- neqc : 1 O - O - C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 3 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 6 C5H11OOHb M C 5 H 12 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C4 1 O/C/O 1 O/H/O 1 $ 6 81 code a0008000 ----- C3H6OOHba (C3H7O2) ----- neqc : 1 O - O - C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 4 C3H6OOHba R C 3 H 7 O 2 $ C/C/H3 2 C/C2/H/O 1 O/C/O 1 O/H/O 1 $ P 4 6 code a0008024 ----- iC3H7OOH (C3H8O2) ----- neqc : 1 O - O - C - C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 4 iC3H7OOH M C 3 H 8 O 2 $ C/C/H3 2 C/C2/H/O 1 O/C/O 1 O/H/O 1 $ 4 9 code a0008000 ----- C7H13d (C7H13) ----- neqc : 1 C = C - C.- C - C - C - C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 3 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 3 1 5 C7H13d R C 7 H 13 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 3 CD/C/H 1 CD/H2 1 $ ALLYLS 5 3 code 82000034 ----- C7H14cyOa (C7H14O) ----- neqc : 1 C - O - C - |_- C - C - C - C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C2] 1 nSym nIsom nIntRot : 3 2 5 C7H14cyOa M C 7 H 14 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C2 1 $ 5 3 code a8010000 ----- HOOC7H14OOa (C7H15O4) ----- neqc : 1 O - O - C - C - C - C - C - C - C |_- O - O. ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 9 HOOC7H14OOa R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C/O 2 O/H/O 2 $ ALPEROX 9 3 code a000c066 ----- C7H14cyOb (C7H14O) ----- neqc : 1 C - O - C - C - |_- C - C - C - C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C2] 1 nSym nIsom nIntRot : 3 4 4 C7H14cyOb M C 7 H 14 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C2 1 $ 4 3 code a8010000 ----- HOOC7H14OOb (C7H15O4) ----- neqc : 1 O - O - C - C - C - C - C - C - C |_- O - O. ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 9 HOOC7H14OOb R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C/O 2 O/H/O 2 $ ALPEROX 9 3 code a000c066 ----- C7H14cyOc (C7H14O) ----- neqc : 1 C - O - C - C - C - |_- C - C - C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C2] 1 nSym nIsom nIntRot : 3 20 3 C7H14cyOc M C 7 H 14 O 1 $ CY/C4O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C2 1 $ 3 3 code a8010000 ----- HOOC7H14OOc (C7H15O4) ----- neqc : 1 O - O - C - C - C - C - C - C - C |_- O - O. ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 9 HOOC7H14OOc R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C/O 2 O/H/O 2 $ ALPEROX 9 3 code a000c066 ----- C7H13e (C7H13) ----- neqc : 1 C - C = C - C.- C - C - C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 9 1 5 C7H13e R C 7 H 13 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 2 C/CD/H3 1 CD/C/H 2 $ ALLYLS 5 9 code 82000034 ----- C5H10vCHOa (C6H11O) ----- neqc : 1 O = C - C.- C - C - C - C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 3 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 5 C5H10vCHOa R C 6 H 11 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 3 CO/C/H 1 $ CCJCHO 5 3 code a0200034 ----- C7H14cyOd (C7H14O) ----- neqc : 1 C - O - C - | |_- C |_- C - C - C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C2] 1 nSym nIsom nIntRot : 9 4 5 C7H14cyOd M C 7 H 14 O 1 $ CY/C2O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C2 1 $ 5 9 code a8010000 ----- HOOC7H14OOd (C7H15O4) ----- neqc : 1 O - O - C - C - C - C - C - C | |_- O - O. |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOd R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- C7H14cyOe (C7H14O) ----- neqc : 1 C - O - C - C - | |_- C |_- C - C - C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C2] 1 nSym nIsom nIntRot : 9 8 4 C7H14cyOe M C 7 H 14 O 1 $ CY/C3O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C2 1 $ 4 9 code a8010000 ----- HOOC7H14OOe (C7H15O4) ----- neqc : 1 O - O - C - C - C - C - C - C | |_- O - O. |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOe R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- C7H14cyOf (C7H14O) ----- neqc : 1 C - O - C - C - C - | |_- C |_- C - C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C2] 1 nSym nIsom nIntRot : 9 40 3 C7H14cyOf M C 7 H 14 O 1 $ CY/C4O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C2 1 $ 3 9 code a8010000 ----- HOOC7H14OOf (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - O - O | |_- C |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOf R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- HOOC7H14OOg (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 9 HOOC7H14OOg R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C/O 2 O/H/O 2 $ ALPEROX 9 3 code a000c066 ----- C5H11COa (C6H11O) ----- neqc : 1 O = C.- C - C - C - C - C ----- molecByGroup ----- radical group [CCJ*O] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 3 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 5 C5H11COa R C 6 H 11 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 3 CO/C/H 1 $ CCJ*O 5 3 code a020002a ----- C4H8vCHOa (C5H9O) ----- neqc : 1 O = C - C.- C - C - C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 4 C4H8vCHOa R C 5 H 9 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 2 CO/C/H 1 $ CCJCHO 4 3 code a0200034 ----- C7H14cyOg (C7H14O) ----- neqc : 1 C - O - C - | |_- C - C |_- C - C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C2] 1 nSym nIsom nIntRot : 9 4 5 C7H14cyOg M C 7 H 14 O 1 $ CY/C2O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C2 1 $ 5 9 code a8010000 ----- HOOC7H14OOh (C7H15O4) ----- neqc : 1 O - O - C - C - C - C - C | |_- O - O. |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOh R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- C7H14cyOh (C7H14O) ----- neqc : 2 C - O - C - C - | |_- C - C |_- C - C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C2] 1 nSym nIsom nIntRot : 9 4 4 C7H14cyOh M C 7 H 14 O 1 $ CY/C3O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C2 1 $ 4 9 code a8010000 ----- HOOC7H14OOi (C7H15O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C - C |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOi R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- HOOC7H14OOj (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - O - O | |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOj R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- HOOC7H14OOk (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - C - C | |_- O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOk R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- HOOC7H14OOl (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 9 HOOC7H14OOl R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C/O 2 O/H/O 2 $ ALPEROX 9 3 code a000c066 ----- C4H9COa (C5H9O) ----- neqc : 1 O = C.- C - C - C - C ----- molecByGroup ----- radical group [CCJ*O] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 4 C4H9COa R C 5 H 9 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 2 CO/C/H 1 $ CCJ*O 4 3 code a020002a ----- C2H5CO (C3H5O) ----- neqc : 1 O = C.- C - C ----- molecByGroup ----- radical group [CCJ*O] number of atom groups : 3 [C/C/CO/H2] 1 [C/C/H3] 1 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 2 C2H5CO R C 3 H 5 O 1 $ C/C/CO/H2 1 C/C/H3 1 CO/C/H 1 $ CCJ*O 2 3 code a020002a ----- HOOC7H14OOm (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 4 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 9 HOOC7H14OOm R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 4 O/C/O 2 O/H/O 2 $ ALPEROX 9 3 code a000c066 ----- HOOC7H14OOn (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - C - C | |_- O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOn R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- HOOC7H14OOo (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - C | |_- O - O |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 9 HOOC7H14OOo R C 7 H 15 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 9 9 code a000c066 ----- nC3H7CO (C4H7O) ----- neqc : 1 O = C.- C - C - C ----- molecByGroup ----- radical group [CCJ*O] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 3 nC3H7CO R C 4 H 7 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 1 CO/C/H 1 $ CCJ*O 3 3 code a020002a ----- C3H6vCHO (C4H7O) ----- neqc : 1 O = C - C.- C - C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 3 C3H6vCHO R C 4 H 7 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 1 CO/C/H 1 $ CCJCHO 3 3 code a0200034 ----- C6H12b (C6H12) ----- neqc : 2 C - C - C = C - C - C ----- molecByGroup ----- number of atom groups : 3 [C/C/CD/H2] 2 [C/C/H3] 2 [CD/C/H] 2 nSym nIsom nIntRot : 18 1 4 C6H12b M C 6 H 12 $ C/C/CD/H2 2 C/C/H3 2 CD/C/H 2 $ 4 18 code 82000000 ----- C6H12c (C6H12) ----- neqc : 1 C - C = C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 9 1 4 C6H12c M C 6 H 12 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 1 C/CD/H3 1 CD/C/H 2 $ 4 9 code 82000000 ----- C6H12OOHd (C6H13O2) ----- neqc : 1 O - O - C - C.- C - C |_- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C6H12OOHd R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 7 9 code a0008024 ----- C6H12OOHe (C6H13O2) ----- neqc : 1 O - O - C - C - C.- C |_- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C6H12OOHe R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 7 9 code a0008024 ----- C6H12OOHf (C6H13O2) ----- neqc : 1 O - O - C - C - C - C. |_- C - C ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 7 C6H12OOHf R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ P 7 6 code a0008024 ----- C6H12OOHg (C6H13O2) ----- neqc : 1 O - O - C - C - C - C |_- C.- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C6H12OOHg R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 7 9 code a0008024 ----- C6H12OOHh (C6H13O2) ----- neqc : 1 O - O - C - C - C - C |_- C - C. ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 7 C6H12OOHh R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ P 7 6 code a0008024 ----- C6H13OOHb (C6H14O2) ----- neqc : 1 O - O - C - C - C - C |_- C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C6H13OOHb M C 6 H 14 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ 7 9 code a0008000 ----- C6H12OOHi (C6H13O2) ----- neqc : 1 O - O - C - C.- C - C - C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C6H12OOHi R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 7 9 code a0008024 ----- C6H12OOHj (C6H13O2) ----- neqc : 1 O - O - C - C - C.- C - C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C6H12OOHj R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 7 9 code a0008024 ----- C6H12OOHk (C6H13O2) ----- neqc : 1 O - O - C - C - C - C.- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C6H12OOHk R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ S 7 9 code a0008024 ----- C6H12OOHl (C6H13O2) ----- neqc : 1 O - O - C - C - C - C - C |_- C. ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 7 C6H12OOHl R C 6 H 13 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ P 7 6 code a0008024 ----- C6H13OOHc (C6H14O2) ----- neqc : 1 O - O - C - C - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 C6H13OOHc M C 6 H 14 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 3 O/C/O 1 O/H/O 1 $ 7 9 code a0008000 ----- C6H12cyOa (C6H12O) ----- neqc : 1 C - O - C - |_- C - C - C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C2] 1 nSym nIsom nIntRot : 3 2 4 C6H12cyOa M C 6 H 12 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C2 1 $ 4 3 code a8010000 ----- HOOC6H12OOa (C6H13O4) ----- neqc : 1 O - O - C - C - C - C - C - C |_- O - O. ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 8 HOOC6H12OOa R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 8 3 code a000c066 ----- C6H12cyOb (C6H12O) ----- neqc : 1 C - O - C - C - |_- C - C - C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C2] 1 nSym nIsom nIntRot : 3 4 3 C6H12cyOb M C 6 H 12 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C2 1 $ 3 3 code a8010000 ----- HOOC6H12OOb (C6H13O4) ----- neqc : 1 O - O - C - C - C - C - C - C |_- O - O. ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 8 HOOC6H12OOb R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 8 3 code a000c066 ----- C6H12cyOc (C6H12O) ----- neqc : 1 C - O - C - C - C - |_- C - C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C2] 1 nSym nIsom nIntRot : 3 20 2 C6H12cyOc M C 6 H 12 O 1 $ CY/C4O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C2 1 $ 2 3 code a8010000 ----- HOOC6H12OOc (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - O - O |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 8 HOOC6H12OOc R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 8 3 code a000c066 ----- C5H10b (C5H10) ----- neqc : 1 C - C = C - C - C ----- molecByGroup ----- number of atom groups : 4 [C/C/CD/H2] 1 [C/C/H3] 1 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 9 1 3 C5H10b M C 5 H 10 $ C/C/CD/H2 1 C/C/H3 1 C/CD/H3 1 CD/C/H 2 $ 3 9 code 82000000 ----- C5H10OOHe (C5H11O2) ----- neqc : 1 O - O - C - C.- C - C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 C5H10OOHe R C 5 H 11 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ S 6 9 code a0008024 ----- C5H10OOHf (C5H11O2) ----- neqc : 1 O - O - C - C - C.- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 C5H10OOHf R C 5 H 11 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ S 6 9 code a0008024 ----- C5H10OOHg (C5H11O2) ----- neqc : 1 O - O - C - C - C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 6 C5H10OOHg R C 5 H 11 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ P 6 6 code a0008024 ----- C5H10OOHh (C5H11O2) ----- neqc : 1 O - O - C - C - C - C |_- C. ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 6 C5H10OOHh R C 5 H 11 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ P 6 6 code a0008024 ----- C5H11OOHc (C5H12O2) ----- neqc : 1 O - O - C - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 C5H11OOHc M C 5 H 12 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 2 O/C/O 1 O/H/O 1 $ 6 9 code a0008000 ----- C5H10cyOa (C5H10O) ----- neqc : 1 C - O - C - |_- C - C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C2] 1 nSym nIsom nIntRot : 3 2 3 C5H10cyOa M C 5 H 10 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 O/C2 1 $ 3 3 code a8010000 ----- HOOC5H10OOa (C5H11O4) ----- neqc : 1 O - O - C - C - C - C - C |_- O - O. ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 7 HOOC5H10OOa R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 7 3 code a000c066 ----- C5H10cyOb (C5H10O) ----- neqc : 1 C - O - C - C - |_- C - C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C2] 1 nSym nIsom nIntRot : 3 4 2 C5H10cyOb M C 5 H 10 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 O/C2 1 $ 2 3 code a8010000 ----- HOOC5H10OOb (C5H11O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 7 HOOC5H10OOb R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 7 3 code a000c066 ----- C5H10cyOc (C5H10O) ----- neqc : 1 C - O - C - C - C - |_- C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C2] 1 nSym nIsom nIntRot : 3 20 1 C5H10cyOc M C 5 H 10 O 1 $ CY/C4O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 O/C2 1 $ 1 3 code a8010000 ----- HOOC5H10OOc (C5H11O4) ----- neqc : 1 O.- O - C - C - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 7 HOOC5H10OOc R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 7 3 code a000c066 ----- C3H6cyOab (C3H6O) ----- neqc : 1 C - O - C - |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [O/C2] 1 nSym nIsom nIntRot : 3 2 1 C3H6cyOab M C 3 H 6 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 O/C2 1 $ 1 3 code a8010000 ----- HOOC3H6OOHab (C3H7O4) ----- neqc : 1 O.- O - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 5 HOOC3H6OOHab R C 3 H 7 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 5 3 code a000c066 ----- C3H6cyOac (C3H6O) ----- neqc : 2 O - C - C - C - ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 3 [C/C/H2/O] 2 [C/C2/H2] 1 [O/C2] 1 nSym nIsom nIntRot : 1 2 0 C3H6cyOac M C 3 H 6 O 1 $ CY/C3O 1 C/C/H2/O 2 C/C2/H2 1 O/C2 1 $ 0 1 code a8010000 ----- HOOC3H6OOHac (C3H7O4) ----- neqc : 1 O.- O - C - C - C - O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 4 [C/C/H2/O] 2 [C/C2/H2] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 1 1 5 HOOC3H6OOHac R C 3 H 7 O 4 $ C/C/H2/O 2 C/C2/H2 1 O/C/O 2 O/H/O 2 $ ALPEROX 5 1 code a000c066 ----- C4H8cyOab (C4H8O) ----- neqc : 1 C - O - C - |_- C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C2] 1 nSym nIsom nIntRot : 3 2 2 C4H8cyOab M C 4 H 8 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 O/C2 1 $ 2 3 code a8010000 ----- HOOC4H8OOab (C4H9O4) ----- neqc : 1 O.- O - C - C - O - O |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 6 HOOC4H8OOab R C 4 H 9 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 O/C/O 2 O/H/O 2 $ ALPEROX 6 3 code a000c066 ----- C4H8cyOac (C4H8O) ----- neqc : 1 C - O - C - C - |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C2] 1 nSym nIsom nIntRot : 3 4 1 C4H8cyOac M C 4 H 8 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 O/C2 1 $ 1 3 code a8010000 ----- HOOC4H8OOac (C4H9O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 6 HOOC4H8OOac R C 4 H 9 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 O/C/O 2 O/H/O 2 $ ALPEROX 6 3 code a000c066 ----- C4H8cyOad (C4H8O) ----- neqc : 2 O - C - C - C - C - ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 3 [C/C/H2/O] 2 [C/C2/H2] 2 [O/C2] 1 nSym nIsom nIntRot : 1 10 0 C4H8cyOad M C 4 H 8 O 1 $ CY/C4O 1 C/C/H2/O 2 C/C2/H2 2 O/C2 1 $ 0 1 code a8010000 ----- HOOC4H8OOad (C4H9O4) ----- neqc : 1 O.- O - C - C - C - C - O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 4 [C/C/H2/O] 2 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 1 1 6 HOOC4H8OOad R C 4 H 9 O 4 $ C/C/H2/O 2 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 6 1 code a000c066 ----- CH3COCH2 (C3H5O) ----- neqc : 1 O = C - C. |_- C ----- molecByGroup ----- radical group [CJCHO] number of atom groups : 2 [C/CO/H3] 2 [CO/C2] 1 nSym nIsom nIntRot : 6 1 2 CH3COCH2 R C 3 H 5 O 1 $ C/CO/H3 2 CO/C2 1 $ CJCHO 2 6 code a0100034 ----- C6H13OOd (C6H13O2) ----- neqc : 1 O.- O - C - C - C - C | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 2 6 C6H13OOd R C 6 H 13 O 2 $ C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ ALPEROX 6 27 code a0008066 ----- C6H13Od (C6H13O) ----- neqc : 1 O.- C - C - C - C | |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/H] 1 nSym nIsom nIntRot : 27 2 5 C6H13Od R C 6 H 13 O 1 $ C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/H 1 $ ALKOXY 5 27 code a0020064 ----- C8H16cyOa (C8H16O) ----- neqc : 1 C - C - O - C - | |_- C - C | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 81 4 5 C8H16cyOa M C 8 H 16 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 4 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C2 1 $ 5 81 code a8010000 ----- HOOC8H16OOa (C8H17O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C | |_- C |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 2 10 HOOC8H16OOa R C 8 H 17 O 4 $ C/C/H2/O 1 C/C/H3 4 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 81 code a000c066 ----- C8H16cyOb (C8H16O) ----- neqc : 1 C - O - C - C - C - | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 81 10 4 C8H16cyOb M C 8 H 16 O 1 $ CY/C4O 1 C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C2 1 $ 4 81 code a8010000 ----- HOOC8H16OOb (C8H17O4) ----- neqc : 1 O.- O - C - C - C - C - O - O | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 1 10 HOOC8H16OOb R C 8 H 17 O 4 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 81 code a000c066 ----- C8H16cyOc (C8H16O) ----- neqc : 2 C - C - O - C - |_- C - C - C | |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 6 [C/C/H2/O] 2 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 27 2 5 C8H16cyOc M C 8 H 16 O 1 $ CY/C3O 1 C/C/H2/O 2 C/C/H3 3 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C2 1 $ 5 27 code a8010000 ----- HOOC8H16OOc (C8H17O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C - C - C | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 2 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 27 2 10 HOOC8H16OOc R C 8 H 17 O 4 $ C/C/H2/O 2 C/C/H3 3 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 27 code a000c066 ----- CH3CHCO (C3H4O) ----- neqc : 1 O = C = C - C ----- molecByGroup ----- number of atom groups : 3 [C/CD/H3] 1 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 3 1 1 CH3CHCO M C 3 H 4 O 1 $ C/CD/H3 1 CD/C/H 1 KETENE 1 $ 1 3 code a2400000 ----- iC2H6CCO (C4H6O) ----- neqc : 1 O = C = C - C |_- C ----- molecByGroup ----- number of atom groups : 3 [C/CD/H3] 2 [CD/C2] 1 [KETENE] 1 nSym nIsom nIntRot : 18 1 2 iC2H6CCO M C 4 H 6 O 1 $ C/CD/H3 2 CD/C2 1 KETENE 1 $ 2 18 code a2400000 ----- C8H15a (C8H15) ----- neqc : 1 C = C - C.- C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 6 [C/C/CD/H2] 1 [C/C/H3] 3 [C/C4] 1 [C/CD/H3] 1 [CD/C2] 1 [CD/H2] 1 nSym nIsom nIntRot : 243 1 6 C8H15a R C 8 H 15 $ C/C/CD/H2 1 C/C/H3 3 C/C4 1 C/CD/H3 1 CD/C2 1 CD/H2 1 $ ALLYLS 6 243 code 82000034 ----- HOOC8H16OOd (C8H17O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C - C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 2 10 HOOC8H16OOd R C 8 H 17 O 4 $ C/C/H2/O 1 C/C/H3 4 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 81 code a000c066 ----- C8H16cyOd (C8H16O) ----- neqc : 1 C - O - C - | |_- C - C | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/O] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 729 2 6 C8H16cyOd M C 8 H 16 O 1 $ CY/C2O 1 C/C/H3 5 C/C2/H/O 1 C/C3/O 1 C/C4 1 O/C2 1 $ 6 729 code a8010000 ----- HOOC8H16OOe (C8H17O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C - C | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 729 2 10 HOOC8H16OOe R C 8 H 17 O 4 $ C/C/H3 5 C/C2/H/O 1 C/C3/O 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 729 code a000c066 ----- C8H16cyOe (C8H16O) ----- neqc : 1 C - O - C - C - | |_- C |_- C - C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 243 8 5 C8H16cyOe M C 8 H 16 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 4 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C2 1 $ 5 243 code a8010000 ----- HOOC8H16OOf (C8H17O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 243 2 10 HOOC8H16OOf R C 8 H 17 O 4 $ C/C/H2/O 1 C/C/H3 4 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 243 code a000c066 ----- C4H9COb (C5H9O) ----- neqc : 1 O = C.- C - C |_- C |_- C ----- molecByGroup ----- radical group [CCJ*O] number of atom groups : 3 [C/C/H3] 3 [C/C3/CO] 1 [CO/C/H] 1 nSym nIsom nIntRot : 81 1 4 C4H9COb R C 5 H 9 O 1 $ C/C/H3 3 C/C3/CO 1 CO/C/H 1 $ CCJ*O 4 81 code a020002a ----- iC3H7CO (C4H7O) ----- neqc : 1 O = C.- C - C |_- C ----- molecByGroup ----- radical group [CCJ*O] number of atom groups : 3 [C/C/H3] 2 [C/C2/CO/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 9 1 3 iC3H7CO R C 4 H 7 O 1 $ C/C/H3 2 C/C2/CO/H 1 CO/C/H 1 $ CCJ*O 3 9 code a020002a ----- HOOC8H16OOg (C8H17O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C | |_- C |_- C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 5 [C/C2/H/O] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 729 2 10 HOOC8H16OOg R C 8 H 17 O 4 $ C/C/H3 5 C/C2/H/O 1 C/C3/O 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 729 code a000c066 ----- HOOC8H16OOh (C8H17O4) ----- neqc : 1 O.- O - C - C - C - C - O - O | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 1 10 HOOC8H16OOh R C 8 H 17 O 4 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 81 code a000c066 ----- C8H16cyOf (C8H16O) ----- neqc : 1 C - O - C - |_- C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 243 2 6 C8H16cyOf M C 8 H 16 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C2 1 $ 6 243 code a8010000 ----- HOOC8H16OOi (C8H17O4) ----- neqc : 1 O.- O - C - C - C - C - C | |_- C | |_- C |_- O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 243 2 10 HOOC8H16OOi R C 8 H 17 O 4 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 243 code a000c066 ----- C6H13vCOa (C7H13O) ----- neqc : 1 O = C - C - C - C | |_- C | |_- C |_- C. ----- molecByGroup ----- radical group [CJCHO] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 3 [C/C4] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 162 1 6 C6H13vCOa R C 7 H 13 O 1 $ C/C/CO/H2 1 C/C/H3 3 C/C4 1 C/CO/H3 1 CO/C2 1 $ CJCHO 6 162 code a0100034 ----- C6H13vCOb (C7H13O) ----- neqc : 1 O = C - C.- C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 3 [C/C4] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 243 1 6 C6H13vCOb R C 7 H 13 O 1 $ C/C/CO/H2 1 C/C/H3 3 C/C4 1 C/CO/H3 1 CO/C2 1 $ CCJCHO 6 243 code a0100034 ----- C5H11COb (C6H11O) ----- neqc : 1 O = C.- C - C - C |_- C |_- C ----- molecByGroup ----- radical group [CCJ*O] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 3 [C/C4] 1 [CO/C/H] 1 nSym nIsom nIntRot : 81 1 5 C5H11COb R C 6 H 11 O 1 $ C/C/CO/H2 1 C/C/H3 3 C/C4 1 CO/C/H 1 $ CCJ*O 5 81 code a020002a ----- C6H13f (C6H13) ----- neqc : 1 C.- C - C - C |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 3 [C/C/H3] 4 [C/C2/H2] 1 [C/C4] 1 nSym nIsom nIntRot : 54 1 5 C6H13f R C 6 H 13 $ C/C/H3 4 C/C2/H2 1 C/C4 1 $ P 5 54 code 80000024 ----- C6H13OOe (C6H13O2) ----- neqc : 1 O.- O - C - C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 6 C6H13OOe R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ ALPEROX 6 81 code a0008066 ----- C6H13Oe (C6H13O) ----- neqc : 1 O.- C - C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/H] 1 nSym nIsom nIntRot : 81 1 5 C6H13Oe R C 6 H 13 O 1 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/H 1 $ ALKOXY 5 81 code a0020064 ----- HOOC8H16OOj (C8H17O4) ----- neqc : 1 O - O - C - C - C - C - C | |_- C | |_- C |_- O - O. |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/O] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 243 2 10 HOOC8H16OOj R C 8 H 17 O 4 $ C/C/H2/O 1 C/C/H3 4 C/C2/H2 1 C/C3/O 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 243 code a000c066 ----- HOOC8H16OOk (C8H17O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C |_- C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 243 2 10 HOOC8H16OOk R C 8 H 17 O 4 $ C/C/H2/O 1 C/C/H3 4 C/C2/H/O 1 C/C3/H 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 243 code a000c066 ----- C8H16cyOg (C8H16O) ----- neqc : 2 C - C - O - C - |_- C - C - C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 6 [C/C/H2/O] 2 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 81 2 5 C8H16cyOg M C 8 H 16 O 1 $ CY/C3O 1 C/C/H2/O 2 C/C/H3 3 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C2 1 $ 5 81 code a8010000 ----- HOOC8H16OOl (C8H17O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 2 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 2 10 HOOC8H16OOl R C 8 H 17 O 4 $ C/C/H2/O 2 C/C/H3 3 C/C2/H2 1 C/C3/H 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 10 81 code a000c066 ----- C7H15OOf (C7H15O2) ----- neqc : 1 O.- O - C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 4 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 7 C7H15OOf R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ ALPEROX 7 243 code a0008066 ----- C7H15Of (C7H15O) ----- neqc : 1 O.- C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H3] 4 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C/H] 1 nSym nIsom nIntRot : 243 2 6 C7H15Of R C 7 H 15 O 1 $ C/C/H3 4 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C/H 1 $ ALKOXY 6 243 code a0020064 ----- C7H14cyOi (C7H14O) ----- neqc : 1 C - O - C - | |_- C - C | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C2] 1 nSym nIsom nIntRot : 81 2 5 C7H14cyOi M C 7 H 14 O 1 $ CY/C2O 1 C/C/H3 4 C/C2/H/O 1 C/C3/H 1 C/C3/O 1 O/C2 1 $ 5 81 code a8010000 ----- HOOC7H14OOp (C7H15O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C | |_- C |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 2 9 HOOC7H14OOp R C 7 H 15 O 4 $ C/C/H3 4 C/C2/H/O 1 C/C3/H 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 9 81 code a000c066 ----- C7H14cyOj (C7H14O) ----- neqc : 2 C - O - C - C - | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 4 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/O] 2 [O/C2] 1 nSym nIsom nIntRot : 81 2 4 C7H14cyOj M C 7 H 14 O 1 $ CY/C3O 1 C/C/H3 4 C/C2/H2 1 C/C3/O 2 O/C2 1 $ 4 81 code a8010000 ----- HOOC7H14OOq (C7H15O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/O] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 1 9 HOOC7H14OOq R C 7 H 15 O 4 $ C/C/H3 4 C/C2/H2 1 C/C3/O 2 O/C/O 2 O/H/O 2 $ ALPEROX 9 81 code a000c066 ----- C7H14cyOk (C7H14O) ----- neqc : 1 C - O - C - C - C - | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C2] 1 nSym nIsom nIntRot : 27 20 3 C7H14cyOk M C 7 H 14 O 1 $ CY/C4O 1 C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C2 1 $ 3 27 code a8010000 ----- HOOC7H14OOr (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - O - O | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 27 2 9 HOOC7H14OOr R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 9 27 code a000c066 ----- C7H14cyOl (C7H14O) ----- neqc : 1 C - O - C - |_- C - C - C | |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C2] 1 nSym nIsom nIntRot : 27 2 5 C7H14cyOl M C 7 H 14 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C2 1 $ 5 27 code a8010000 ----- HOOC7H14OOs (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - C | |_- C |_- O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 27 2 9 HOOC7H14OOs R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C3/H 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 9 27 code a000c066 ----- C5H11vCOa (C6H11O) ----- neqc : 1 O = C - C - C - C | |_- C |_- C. ----- molecByGroup ----- radical group [CJCHO] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 18 1 5 C5H11vCOa R C 6 H 11 O 1 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 C/CO/H3 1 CO/C2 1 $ CJCHO 5 18 code a0100034 ----- C5H11vCOb (C6H11O) ----- neqc : 1 O = C - C.- C - C | |_- C |_- C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 27 1 5 C5H11vCOb R C 6 H 11 O 1 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 C/CO/H3 1 CO/C2 1 $ CCJCHO 5 27 code a0100034 ----- C4H9COc (C5H9O) ----- neqc : 1 O = C.- C - C - C |_- C ----- molecByGroup ----- radical group [CCJ*O] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 9 1 4 C4H9COc R C 5 H 9 O 1 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 CO/C/H 1 $ CCJ*O 4 9 code a020002a ----- C4H8cyOit (C4H8O) ----- neqc : 1 C - O - C - |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/O] 1 [O/C2] 1 nSym nIsom nIntRot : 9 1 2 C4H8cyOit M C 4 H 8 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 2 C/C3/O 1 O/C2 1 $ 2 9 code a8010000 ----- HOOC4H8OOti (C4H9O4) ----- neqc : 1 O.- O - C - C - O - O |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 1 6 HOOC4H8OOti R C 4 H 9 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 6 9 code a000c066 ----- HOOC4H8OOit (C4H9O4) ----- neqc : 1 O.- O - C - C - O - O |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 1 6 HOOC4H8OOit R C 4 H 9 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 6 9 code a000c066 ----- C4H8cyOii (C4H8O) ----- neqc : 2 C - C - O - C - |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 4 [C/C/H2/O] 2 [C/C/H3] 1 [C/C3/H] 1 [O/C2] 1 nSym nIsom nIntRot : 3 2 1 C4H8cyOii M C 4 H 8 O 1 $ CY/C3O 1 C/C/H2/O 2 C/C/H3 1 C/C3/H 1 O/C2 1 $ 1 3 code a8010000 ----- HOOC4H8OOii (C4H9O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 2 [C/C/H3] 1 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 6 HOOC4H8OOii R C 4 H 9 O 4 $ C/C/H2/O 2 C/C/H3 1 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 6 3 code a000c066 ----- C5H10cyOd (C5H10O) ----- neqc : 2 C - C - O - C - |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 4 [C/C/H2/O] 2 [C/C/H3] 2 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 9 2 2 C5H10cyOd M C 5 H 10 O 1 $ CY/C3O 1 C/C/H2/O 2 C/C/H3 2 C/C4 1 O/C2 1 $ 2 9 code a8010000 ----- HOOC5H10OOd (C5H11O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 2 [C/C/H3] 2 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 1 7 HOOC5H10OOd R C 5 H 11 O 4 $ C/C/H2/O 2 C/C/H3 2 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- HOOC3H6OOHba (C3H7O4) ----- neqc : 1 O.- O - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 5 HOOC3H6OOHba R C 3 H 7 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 5 3 code a000c066 ----- C5H12CCOa (C7H12O) ----- neqc : 1 O = C = C - C - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 3 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 3 1 5 C5H12CCOa M C 7 H 12 O 1 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 3 CD/C/H 1 KETENE 1 $ 5 3 code a2400000 ----- CHOC6H12OOHa (C7H14O3) ----- neqc : 1 O = C - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H/O] 1 [C/C/H3] 1 [C/C2/H2] 4 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 8 CHOC6H12OOHa M C 7 H 14 O 3 $ C/C/CO/H/O 1 C/C/H3 1 C/C2/H2 4 CO/C/H 1 O/C/O 1 O/H/O 1 $ 8 3 code a0208000 ----- CHOC6H12OOHb (C7H14O3) ----- neqc : 1 O = C - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 8 CHOC6H12OOHb M C 7 H 14 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 CO/C/H 1 O/C/O 1 O/H/O 1 $ 8 3 code a0208000 ----- C4H9vCOa (C5H9O) ----- neqc : 1 O = C - C - C - C |_- C. ----- molecByGroup ----- radical group [CJCHO] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 6 1 4 C4H9vCOa R C 5 H 9 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 1 C/CO/H3 1 CO/C2 1 $ CJCHO 4 6 code a0100034 ----- CHOC6H12OOHc (C7H14O3) ----- neqc : 1 O = C - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 8 CHOC6H12OOHc M C 7 H 14 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 CO/C/H 1 O/C/O 1 O/H/O 1 $ 8 3 code a0208000 ----- C4H10CCOa (C6H10O) ----- neqc : 1 O = C = C - C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 3 1 4 C4H10CCOa M C 6 H 10 O 1 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 2 CD/C/H 1 KETENE 1 $ 4 3 code a2400000 ----- COC6H13OOHa (C7H14O3) ----- neqc : 1 O = C - C - C - C - C - C | |_- O - O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/H3] 1 [C/C2/H2] 3 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHa M C 7 H 14 O 3 $ C/C/CO/H/O 1 C/C/H3 1 C/C2/H2 3 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- COC6H13OOHb (C7H14O3) ----- neqc : 1 O = C - C - C - C - C - C | |_- O - O |_- C ----- molecByGroup ----- number of atom groups : 8 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHb M C 7 H 14 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- C2H5COCH2 (C4H7O) ----- neqc : 1 O = C - C - C |_- C. ----- molecByGroup ----- radical group [CJCHO] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 6 1 3 C2H5COCH2 R C 4 H 7 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/CO/H3 1 CO/C2 1 $ CJCHO 3 6 code a0100034 ----- COC6H13OOHc (C7H14O3) ----- neqc : 1 O = C - C - C - C - O - O | |_- C - C |_- C ----- molecByGroup ----- number of atom groups : 8 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHc M C 7 H 14 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- COC6H13OOHd (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C - C - C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 3 [C/CO/H2/O] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 8 COC6H13OOHd M C 7 H 14 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 3 C/CO/H2/O 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 3 code a0108000 ----- C3H8CCOa (C5H8O) ----- neqc : 1 O = C = C - C - C - C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 3 1 3 C3H8CCOa M C 5 H 8 O 1 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 1 CD/C/H 1 KETENE 1 $ 3 3 code a2400000 ----- C2H5CHCO (C4H6O) ----- neqc : 1 O = C = C - C - C ----- molecByGroup ----- number of atom groups : 4 [C/C/CD/H2] 1 [C/C/H3] 1 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 3 1 2 C2H5CHCO M C 4 H 6 O 1 $ C/C/CD/H2 1 C/C/H3 1 CD/C/H 1 KETENE 1 $ 2 3 code a2400000 ----- COC6H13OOHe (C7H14O3) ----- neqc : 1 C - C - C - C - C - C - C | |_- O - O |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C2/H2] 2 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHe M C 7 H 14 O 3 $ C/C/CO/H/O 1 C/C/CO/H2 1 C/C/H3 2 C/C2/H2 2 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- COC6H13OOHf (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C | |_= O |_- C - C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 2 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHf M C 7 H 14 O 3 $ C/C/CO/H2 2 C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- COC6H13OOHg (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C - C | |_= O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 2 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHg M C 7 H 14 O 3 $ C/C/CO/H2 2 C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- COC6H13OOHh (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C - C | |_= O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C2/H2] 2 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHh M C 7 H 14 O 3 $ C/C/CO/H/O 1 C/C/CO/H2 1 C/C/H3 2 C/C2/H2 2 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- COC6H13OOHi (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C - C - C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 2 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 8 COC6H13OOHi M C 7 H 14 O 3 $ C/C/CO/H2 2 C/C/H2/O 1 C/C/H3 1 C/C2/H2 2 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 3 code a0108000 ----- COC6H13OOHj (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C - C - C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 2 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 8 COC6H13OOHj M C 7 H 14 O 3 $ C/C/CO/H2 2 C/C/H2/O 1 C/C/H3 1 C/C2/H2 2 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 3 code a0108000 ----- COC6H13OOHk (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C - C | |_= O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 2 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHk M C 7 H 14 O 3 $ C/C/CO/H2 2 C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- COC6H13OOHl (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C | |_= O |_- C - C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C2/H2] 2 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 8 COC6H13OOHl M C 7 H 14 O 3 $ C/C/CO/H/O 1 C/C/CO/H2 1 C/C/H3 2 C/C2/H2 2 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 9 code a0108000 ----- C6H11b (C6H11) ----- neqc : 1 C - C = C - C.- C - C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 9 1 4 C6H11b R C 6 H 11 $ C/C/CD/H2 1 C/C/H3 1 C/C2/H2 1 C/CD/H3 1 CD/C/H 2 $ ALLYLS 4 9 code 82000034 ----- C6H12cyOd (C6H12O) ----- neqc : 2 C - O - C - | |_- C - C |_- C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C2] 1 nSym nIsom nIntRot : 9 2 4 C6H12cyOd M C 6 H 12 O 1 $ CY/C2O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C2 1 $ 4 9 code a8010000 ----- HOOC6H12OOd (C6H13O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C - C |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOd R C 6 H 13 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- C6H12cyOe (C6H12O) ----- neqc : 1 C - O - C - C - | |_- C |_- C - C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C2] 1 nSym nIsom nIntRot : 9 8 3 C6H12cyOe M C 6 H 12 O 1 $ CY/C3O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C2 1 $ 3 9 code a8010000 ----- HOOC6H12OOe (C6H13O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOe R C 6 H 13 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- HOOC6H12OOf (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - O - O |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 8 HOOC6H12OOf R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 8 3 code a000c066 ----- C6H12cyOf (C6H12O) ----- neqc : 1 C - O - C - | |_- C |_- C - C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C2] 1 nSym nIsom nIntRot : 9 4 4 C6H12cyOf M C 6 H 12 O 1 $ CY/C2O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C2 1 $ 4 9 code a8010000 ----- HOOC6H12OOg (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - C | |_- O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOg R C 6 H 13 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- HOOC6H12OOh (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 8 HOOC6H12OOh R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 8 3 code a000c066 ----- HOOC6H12OOi (C6H13O4) ----- neqc : 1 O - O - C - C - C - C - C | |_- O - O. |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOi R C 6 H 13 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- HOOC6H12OOj (C6H13O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOj R C 6 H 13 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- C6H12cyOg (C6H12O) ----- neqc : 2 C - O - C - C - C - | |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C2] 1 nSym nIsom nIntRot : 9 20 2 C6H12cyOg M C 6 H 12 O 1 $ CY/C4O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C2 1 $ 2 9 code a8010000 ----- HOOC6H12OOk (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - O - O | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOk R C 6 H 13 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- HOOC6H12OOl (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - C - C |_- O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 3 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 8 HOOC6H12OOl R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 3 O/C/O 2 O/H/O 2 $ ALPEROX 8 3 code a000c066 ----- CHOC5H10OOHa (C6H12O3) ----- neqc : 1 O = C - C - C - C - C - C |_- O - O ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H/O] 1 [C/C/H3] 1 [C/C2/H2] 3 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 7 CHOC5H10OOHa M C 6 H 12 O 3 $ C/C/CO/H/O 1 C/C/H3 1 C/C2/H2 3 CO/C/H 1 O/C/O 1 O/H/O 1 $ 7 3 code a0208000 ----- CHOC5H10OOHb (C6H12O3) ----- neqc : 1 O = C - C - C - C - C - C |_- O - O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 7 CHOC5H10OOHb M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 CO/C/H 1 O/C/O 1 O/H/O 1 $ 7 3 code a0208000 ----- CHOC5H10OOHc (C6H12O3) ----- neqc : 1 O = C - C - C - C - O - O |_- C - C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 7 CHOC5H10OOHc M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 CO/C/H 1 O/C/O 1 O/H/O 1 $ 7 3 code a0208000 ----- C5H9b (C5H9) ----- neqc : 1 C - C.- C = C - C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 4 [C/C/CD/H2] 1 [C/C/H3] 1 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 9 1 3 C5H9b R C 5 H 9 $ C/C/CD/H2 1 C/C/H3 1 C/CD/H3 1 CD/C/H 2 $ ALLYLS 3 9 code 82000034 ----- C5H10cyOe (C5H10O) ----- neqc : 1 C - O - C - | |_- C |_- C - C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 1 [O/C2] 1 nSym nIsom nIntRot : 9 4 3 C5H10cyOe M C 5 H 10 O 1 $ CY/C2O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 1 O/C2 1 $ 3 9 code a8010000 ----- HOOC5H10OOe (C5H11O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 7 HOOC5H10OOe R C 5 H 11 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- C5H10cyOf (C5H10O) ----- neqc : 2 C - O - C - C - | |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 1 [O/C2] 1 nSym nIsom nIntRot : 9 4 2 C5H10cyOf M C 5 H 10 O 1 $ CY/C3O 1 C/C/H3 2 C/C2/H/O 2 C/C2/H2 1 O/C2 1 $ 2 9 code a8010000 ----- HOOC5H10OOf (C5H11O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 2 [C/C2/H2] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 7 HOOC5H10OOf R C 5 H 11 O 4 $ C/C/H3 2 C/C2/H/O 2 C/C2/H2 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- HOOC5H10OOg (C5H11O4) ----- neqc : 1 O.- O - C - C - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 7 HOOC5H10OOg R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 7 3 code a000c066 ----- HOOC5H10OOh (C5H11O4) ----- neqc : 1 O.- O - C - C - C - C - C |_- O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 7 HOOC5H10OOh R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 2 O/C/O 2 O/H/O 2 $ ALPEROX 7 3 code a000c066 ----- CHOC4H8OOHa (C5H10O3) ----- neqc : 1 O = C - C - C - C - C |_- O - O ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 6 CHOC4H8OOHa M C 5 H 10 O 3 $ C/C/CO/H/O 1 C/C/H3 1 C/C2/H2 2 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 3 code a0208000 ----- CHOC4H8OOHb (C5H10O3) ----- neqc : 1 O = C - C - C - O - O |_- C - C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 6 CHOC4H8OOHb M C 5 H 10 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 3 code a0208000 ----- CHOC4H8OOHc (C5H10O3) ----- neqc : 1 O = C - C - C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 6 CHOC4H8OOHc M C 5 H 10 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 3 code a0208000 ----- CHOC2H4OOHb (C3H6O3) ----- neqc : 1 O = C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CO/H/O] 1 [C/C/H3] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 4 CHOC2H4OOHb M C 3 H 6 O 3 $ C/C/CO/H/O 1 C/C/H3 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 4 3 code a0208000 ----- CHOC2H4OOHc (C3H6O3) ----- neqc : 1 O = C - C - C - O - O ----- molecByGroup ----- number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H2/O] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 1 1 4 CHOC2H4OOHc M C 3 H 6 O 3 $ C/C/CO/H2 1 C/C/H2/O 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 4 1 code a0208000 ----- CHOC3H6OOHab (C4H8O3) ----- neqc : 1 O = C - C - O - O |_- C - C ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 5 CHOC3H6OOHab M C 4 H 8 O 3 $ C/C/CO/H/O 1 C/C/H3 1 C/C2/H2 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 5 3 code a0208000 ----- CHOC3H6OOHac (C4H8O3) ----- neqc : 1 O = C - C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 5 CHOC3H6OOHac M C 4 H 8 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 5 3 code a0208000 ----- CHOC3H6OOHad (C4H8O3) ----- neqc : 1 O = C - C - C - C - O - O ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H2] 1 [C/C/H2/O] 1 [C/C2/H2] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 1 1 5 CHOC3H6OOHad M C 4 H 8 O 3 $ C/C/CO/H2 1 C/C/H2/O 1 C/C2/H2 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 5 1 code a0208000 ----- C6H12d (C6H12) ----- neqc : 2 C - C - C = C - C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 2 [C/C2/CD/H] 1 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 27 1 4 C6H12d M C 6 H 12 $ C/C/H3 2 C/C2/CD/H 1 C/CD/H3 1 CD/C/H 2 $ 4 27 code 82000000 ----- C6H12e (C6H12) ----- neqc : 1 C = C - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 9 1 4 C6H12e M C 6 H 12 $ C/C/CD/H2 1 C/C/H3 2 C/C3/H 1 CD/C/H 1 CD/H2 1 $ 4 9 code 82000000 ----- C6H12OOHm (C6H13O2) ----- neqc : 1 O - O - C - C.- C - C | |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 6 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 2 7 C6H12OOHm R C 6 H 13 O 2 $ C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ S 7 27 code a0008024 ----- C6H12OOHn (C6H13O2) ----- neqc : 1 O - O - C - C - C.- C | |_- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 6 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 54 2 7 C6H12OOHn R C 6 H 13 O 2 $ C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ T 7 54 code a0008024 ----- C6H12OOHo (C6H13O2) ----- neqc : 1 O - O - C - C - C - C. | |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 2 7 C6H12OOHo R C 6 H 13 O 2 $ C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ P 7 18 code a0008024 ----- C6H12OOHp (C6H13O2) ----- neqc : 1 O - O - C - C - C - C | |_- C |_- C. ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 2 7 C6H12OOHp R C 6 H 13 O 2 $ C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ P 7 18 code a0008024 ----- C6H13OOHd (C6H14O2) ----- neqc : 1 O - O - C - C - C - C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 2 7 C6H13OOHd M C 6 H 14 O 2 $ C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ 7 27 code a0008000 ----- C4H9CHOc (C5H10O) ----- neqc : 1 O = C - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 9 1 4 C4H9CHOc M C 5 H 10 O 1 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 CO/C/H 1 $ 4 9 code a0200000 ----- CHOC7H14OOHa (C8H16O3) ----- neqc : 1 O = C - C - C - O - O | |_- C - C | |_- C |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H3] 4 [C/C2/H/O] 1 [C/C3/CO] 1 [C/C3/H] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 2 9 CHOC7H14OOHa M C 8 H 16 O 3 $ C/C/H3 4 C/C2/H/O 1 C/C3/CO 1 C/C3/H 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 9 81 code a0208000 ----- CHOC7H14OOHb (C8H16O3) ----- neqc : 1 O = C - C - C - C - O - O | |_- C | |_- C |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H3] 4 [C/C2/H2] 1 [C/C3/CO] 1 [C/C3/O] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 9 CHOC7H14OOHb M C 8 H 16 O 3 $ C/C/H3 4 C/C2/H2 1 C/C3/CO 1 C/C3/O 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 9 81 code a0208000 ----- CHOC7H14OOHc (C8H16O3) ----- neqc : 1 O - O - C - C - C - C - C | |_- C |_- C = O |_- C ----- molecByGroup ----- number of atom groups : 8 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/CO] 1 [C/C3/H] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 2 9 CHOC7H14OOHc M C 8 H 16 O 3 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C3/CO 1 C/C3/H 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 9 27 code a0208000 ----- COC7H15OOHa (C8H16O3) ----- neqc : 1 O - O - C - C - C - C - C | | |_- C | |_= O |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/CO/H] 1 [C/C3/CO] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 9 COC7H15OOHa M C 8 H 16 O 3 $ C/C/H2/O 1 C/C/H3 4 C/C2/CO/H 1 C/C3/CO 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 9 81 code a0108000 ----- COC7H15OOHb (C8H16O3) ----- neqc : 1 O - O - C - C - C - C | | |_- C | | |_- C | |_= O |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 5 [C/C2/CO/O] 1 [C/C3/CO] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 729 1 9 COC7H15OOHb M C 8 H 16 O 3 $ C/C/H3 5 C/C2/CO/O 1 C/C3/CO 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 9 729 code a0108000 ----- COC7H15OOHc (C8H16O3) ----- neqc : 1 O - O - C - C - C - C - C | | |_- C | | |_- C | |_= O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 4 [C/C2/CO/H] 1 [C/C3/CO] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 9 COC7H15OOHc M C 8 H 16 O 3 $ C/C/H2/O 1 C/C/H3 4 C/C2/CO/H 1 C/C3/CO 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 9 243 code a0108000 ----- C6H14CCOa (C8H14O) ----- neqc : 1 O = C = C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CD/H2] 1 [C/C/H3] 3 [C/C4] 1 [C/CD/H3] 1 [CD/C2] 1 [KETENE] 1 nSym nIsom nIntRot : 243 1 6 C6H14CCOa M C 8 H 14 O 1 $ C/C/CD/H2 1 C/C/H3 3 C/C4 1 C/CD/H3 1 CD/C2 1 KETENE 1 $ 6 243 code a2400000 ----- C4H10CCOb (C6H10O) ----- neqc : 1 O = C = C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 3 [C/C3/CD] 1 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 81 1 4 C4H10CCOb M C 6 H 10 O 1 $ C/C/H3 3 C/C3/CD 1 CD/C/H 1 KETENE 1 $ 4 81 code a2400000 ----- C5H10c (C5H10) ----- neqc : 1 C = C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/CD/H3] 1 [CD/C2] 1 [CD/H2] 1 nSym nIsom nIntRot : 9 1 3 C5H10c M C 5 H 10 $ C/C/CD/H2 1 C/C/H3 1 C/CD/H3 1 CD/C2 1 CD/H2 1 $ 3 9 code 82000000 ----- C6H13OOf (C6H13O2) ----- neqc : 1 O.- O - C - C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 1 6 C6H13OOf R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ ALPEROX 6 27 code a0008066 ----- C6H13Of (C6H13O) ----- neqc : 1 O.- C - C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/H] 1 nSym nIsom nIntRot : 27 1 5 C6H13Of R C 6 H 13 O 1 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/H 1 $ ALKOXY 5 27 code a0020064 ----- C6H12f (C6H12) ----- neqc : 1 C = C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 3 [C/C3/CD] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 81 1 4 C6H12f M C 6 H 12 $ C/C/H3 3 C/C3/CD 1 CD/C/H 1 CD/H2 1 $ 4 81 code 82000000 ----- C6H12OOHq (C6H13O2) ----- neqc : 1 O - O - C - C.- C - C |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 7 C6H12OOHq R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ S 7 81 code a0008024 ----- C6H12OOHr (C6H13O2) ----- neqc : 1 O - O - C - C - C - C. |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 1 7 C6H12OOHr R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 7 18 code a0008024 ----- C6H13OOHe (C6H14O2) ----- neqc : 1 O - O - C - C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 7 C6H13OOHe M C 6 H 14 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ 7 81 code a0008000 ----- CHOC7H14OOHd (C8H16O3) ----- neqc : 1 O = C - C - C - C - C | |_- C | |_- C |_- O - O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H3] 4 [C/C2/CO/O] 1 [C/C2/H2] 1 [C/C4] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 9 CHOC7H14OOHd M C 8 H 16 O 3 $ C/C/H3 4 C/C2/CO/O 1 C/C2/H2 1 C/C4 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 9 243 code a0208000 ----- CHOC7H14OOHe (C8H16O3) ----- neqc : 1 O = C - C - C - O - O | |_- C - C | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H3] 4 [C/C2/CO/H] 1 [C/C2/H/O] 1 [C/C4] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 9 CHOC7H14OOHe M C 8 H 16 O 3 $ C/C/H3 4 C/C2/CO/H 1 C/C2/H/O 1 C/C4 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 9 243 code a0208000 ----- CHOC7H14OOHf (C8H16O3) ----- neqc : 1 O - O - C - C - C - C - C | |_- C | |_- C |_- C = O ----- molecByGroup ----- number of atom groups : 8 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/CO/H] 1 [C/C2/H2] 1 [C/C4] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 2 9 CHOC7H14OOHf M C 8 H 16 O 3 $ C/C/H2/O 1 C/C/H3 3 C/C2/CO/H 1 C/C2/H2 1 C/C4 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 9 81 code a0208000 ----- C7H14OOHt (C7H15O2) ----- neqc : 1 O - O - C - C.- C - C | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 6 [C/C/H3] 4 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 8 C7H14OOHt R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ S 8 243 code a0008024 ----- C7H14OOHu (C7H15O2) ----- neqc : 1 O - O - C - C - C - C. | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 4 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 54 2 8 C7H14OOHu R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 8 54 code a0008024 ----- C7H14OOHv (C7H15O2) ----- neqc : 1 O - O - C - C - C - C | |_- C | |_- C |_- C. ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H3] 4 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 162 2 8 C7H14OOHv R C 7 H 15 O 2 $ C/C/H3 4 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 8 162 code a0008024 ----- C7H15OOHf (C7H16O2) ----- neqc : 1 O - O - C - C - C - C | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 4 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 8 C7H15OOHf M C 7 H 16 O 2 $ C/C/H3 4 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ 8 243 code a0008000 ----- C5H11CHOb (C6H12O) ----- neqc : 1 O = C - C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 3 [C/C4] 1 [CO/C/H] 1 nSym nIsom nIntRot : 81 1 5 C5H11CHOb M C 6 H 12 O 1 $ C/C/CO/H2 1 C/C/H3 3 C/C4 1 CO/C/H 1 $ 5 81 code a0200000 ----- C5H12CCOb (C7H12O) ----- neqc : 1 O = C = C - C - C - C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CD/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CD/H3] 1 [CD/C2] 1 [KETENE] 1 nSym nIsom nIntRot : 27 1 5 C5H12CCOb M C 7 H 12 O 1 $ C/C/CD/H2 1 C/C/H3 2 C/C3/H 1 C/CD/H3 1 CD/C2 1 KETENE 1 $ 5 27 code a2400000 ----- C3H8CCOb (C5H8O) ----- neqc : 1 O = C = C - C - C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 2 [C/C2/CD/H] 1 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 9 1 3 C3H8CCOb M C 5 H 8 O 1 $ C/C/H3 2 C/C2/CD/H 1 CD/C/H 1 KETENE 1 $ 3 9 code a2400000 ----- CHOC3H6OOHit (C4H8O3) ----- neqc : 1 O = C - C - O - O |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/CO/O] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 5 CHOC3H6OOHit M C 4 H 8 O 3 $ C/C/H3 2 C/C2/CO/O 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 5 9 code a0208000 ----- CHOC3H6OOHii (C4H8O3) ----- neqc : 1 O = C - C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/CO/H] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 5 CHOC3H6OOHii M C 4 H 8 O 3 $ C/C/H2/O 1 C/C/H3 1 C/C2/CO/H 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 5 3 code a0208000 ----- CHOC4H8OOHd (C5H10O3) ----- neqc : 1 O = C - C - C - O - O |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C3/CO] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 6 CHOC4H8OOHd M C 5 H 10 O 3 $ C/C/H2/O 1 C/C/H3 2 C/C3/CO 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 9 code a0208000 ----- CH3COCH2OOH (C3H6O3) ----- neqc : 1 O = C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 5 [C/CO/H2/O] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 4 CH3COCH2OOH M C 3 H 6 O 3 $ C/CO/H2/O 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 4 3 code a0108000 ----- CH2CH2CHO (C3H5O) ----- neqc : 1 O = C - C - C. ----- molecByGroup ----- radical group [P] number of atom groups : 3 [C/C/CO/H2] 1 [C/C/H3] 1 [CO/C/H] 1 nSym nIsom nIntRot : 2 1 2 CH2CH2CHO R C 3 H 5 O 1 $ C/C/CO/H2 1 C/C/H3 1 CO/C/H 1 $ P 2 2 code a0200024 ----- CH2CH2COCH3 (C4H7O) ----- neqc : 1 O = C - C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 6 1 3 CH2CH2COCH3 R C 4 H 7 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/CO/H3 1 CO/C2 1 $ P 3 6 code a0100024 ----- C4H9qCOa (C5H9O) ----- neqc : 1 C.- C - C - C - C |_= O ----- molecByGroup ----- radical group [P] number of atom groups : 3 [C/C/CO/H2] 2 [C/C/H3] 2 [CO/C2] 1 nSym nIsom nIntRot : 6 1 4 C4H9qCOa R C 5 H 9 O 1 $ C/C/CO/H2 2 C/C/H3 2 CO/C2 1 $ P 4 6 code a0100024 ----- C5H11vCOc (C6H11O) ----- neqc : 1 O = C - C - C - C - C |_- C. ----- molecByGroup ----- radical group [CJCHO] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 6 1 5 C5H11vCOc R C 6 H 11 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 2 C/CO/H3 1 CO/C2 1 $ CJCHO 5 6 code a0100034 ----- C5H11qCOa (C6H11O) ----- neqc : 1 C.- C - C - C - C - C |_= O ----- molecByGroup ----- radical group [P] number of atom groups : 4 [C/C/CO/H2] 2 [C/C/H3] 2 [C/C2/H2] 1 [CO/C2] 1 nSym nIsom nIntRot : 6 1 5 C5H11qCOa R C 6 H 11 O 1 $ C/C/CO/H2 2 C/C/H3 2 C/C2/H2 1 CO/C2 1 $ P 5 6 code a0100024 ----- COC5H11OOHa (C6H12O3) ----- neqc : 1 O - O - C - C - C - C | |_= O |_- C - C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C2/H2] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 COC5H11OOHa M C 6 H 12 O 3 $ C/C/CO/H/O 1 C/C/CO/H2 1 C/C/H3 2 C/C2/H2 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 9 code a0108000 ----- COC5H11OOHb (C6H12O3) ----- neqc : 1 O - O - C - C - C - C - C | |_= O |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H2] 2 [C/C/H3] 2 [C/C2/H/O] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 COC5H11OOHb M C 6 H 12 O 3 $ C/C/CO/H2 2 C/C/H3 2 C/C2/H/O 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 9 code a0108000 ----- COC5H11OOHc (C6H12O3) ----- neqc : 1 O - O - C - C - C - C - C - C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 2 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 7 COC5H11OOHc M C 6 H 12 O 3 $ C/C/CO/H2 2 C/C/H2/O 1 C/C/H3 1 C/C2/H2 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 3 code a0108000 ----- COC5H11OOHd (C6H12O3) ----- neqc : 1 O - O - C - C - C - C - C | |_= O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C2/H2] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 COC5H11OOHd M C 6 H 12 O 3 $ C/C/CO/H/O 1 C/C/CO/H2 1 C/C/H3 2 C/C2/H2 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 9 code a0108000 ----- COC5H11OOHe (C6H12O3) ----- neqc : 1 O - O - C - C - C - C - C - C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 2 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 7 COC5H11OOHe M C 6 H 12 O 3 $ C/C/CO/H2 2 C/C/H2/O 1 C/C/H3 1 C/C2/H2 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 3 code a0108000 ----- COC5H11OOHf (C6H12O3) ----- neqc : 1 O = C - C - C - C - C | |_- O - O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/H3] 1 [C/C2/H2] 2 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 COC5H11OOHf M C 6 H 12 O 3 $ C/C/CO/H/O 1 C/C/H3 1 C/C2/H2 2 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 9 code a0108000 ----- COC5H11OOHg (C6H12O3) ----- neqc : 1 O = C - C - C - O - O | |_- C - C |_- C ----- molecByGroup ----- number of atom groups : 8 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 COC5H11OOHg M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 9 code a0108000 ----- COC5H11OOHh (C6H12O3) ----- neqc : 1 O = C - C - C - C - O - O | |_- C |_- C ----- molecByGroup ----- number of atom groups : 8 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 COC5H11OOHh M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 9 code a0108000 ----- COC5H11OOHi (C6H12O3) ----- neqc : 1 O - O - C - C - C - C - C - C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 2 [C/CO/H2/O] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 7 COC5H11OOHi M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 2 C/CO/H2/O 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 3 code a0108000 ----- COC4H9OOHa (C5H10O3) ----- neqc : 1 O = C - C - O - O | |_- C - C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/H3] 1 [C/C2/H2] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 COC4H9OOHa M C 5 H 10 O 3 $ C/C/CO/H/O 1 C/C/H3 1 C/C2/H2 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 6 9 code a0108000 ----- COC4H9OOHb (C5H10O3) ----- neqc : 1 O = C - C - C - O - O | |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 COC4H9OOHb M C 5 H 10 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H/O 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 6 9 code a0108000 ----- COC4H9OOHc (C5H10O3) ----- neqc : 1 O = C - C - C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H2/O] 1 [C/C2/H2] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 6 COC4H9OOHc M C 5 H 10 O 3 $ C/C/CO/H2 1 C/C/H2/O 1 C/C2/H2 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 6 3 code a0108000 ----- COC4H9OOHd (C5H10O3) ----- neqc : 1 O - O - C - C - C - C - C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [C/CO/H2/O] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 6 COC4H9OOHd M C 5 H 10 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 1 C/CO/H2/O 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 6 3 code a0108000 ----- C6H11c (C6H11) ----- neqc : 2 C - C.- C = C - C |_- C ----- molecByGroup ----- radical group [ALLYLT] number of atom groups : 4 [C/C/H3] 2 [C/C2/CD/H] 1 [C/CD/H3] 1 [CD/C/H] 2 nSym nIsom nIntRot : 54 1 4 C6H11c R C 6 H 11 $ C/C/H3 2 C/C2/CD/H 1 C/CD/H3 1 CD/C/H 2 $ ALLYLT 4 54 code 82000034 ----- C6H11d (C6H11) ----- neqc : 1 C = C - C.- C - C |_- C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 9 1 4 C6H11d R C 6 H 11 $ C/C/CD/H2 1 C/C/H3 2 C/C3/H 1 CD/C/H 1 CD/H2 1 $ ALLYLS 4 9 code 82000034 ----- C5H11d (C5H11) ----- neqc : 1 C.- C - C - C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 3 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 nSym nIsom nIntRot : 18 1 4 C5H11d R C 5 H 11 $ C/C/H3 3 C/C2/H2 1 C/C3/H 1 $ P 4 18 code 80000024 ----- C6H12cyOh (C6H12O) ----- neqc : 1 C - O - C - | |_- C |_- C - C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H3] 3 [C/C2/H/O] 2 [C/C3/H] 1 [O/C2] 1 nSym nIsom nIntRot : 27 4 4 C6H12cyOh M C 6 H 12 O 1 $ CY/C2O 1 C/C/H3 3 C/C2/H/O 2 C/C3/H 1 O/C2 1 $ 4 27 code a8010000 ----- HOOC6H12OOm (C6H13O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 3 [C/C2/H/O] 2 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 27 2 8 HOOC6H12OOm R C 6 H 13 O 4 $ C/C/H3 3 C/C2/H/O 2 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 27 code a000c066 ----- C6H12cyOi (C6H12O) ----- neqc : 1 C - O - C - C - | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/O] 1 [O/C2] 1 nSym nIsom nIntRot : 27 4 3 C6H12cyOi M C 6 H 12 O 1 $ CY/C3O 1 C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/O 1 O/C2 1 $ 3 27 code a8010000 ----- HOOC6H12OOn (C6H13O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 27 2 8 HOOC6H12OOn R C 6 H 13 O 4 $ C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 27 code a000c066 ----- C6H12cyOj (C6H12O) ----- neqc : 1 C - O - C - C - C - | |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C2] 1 nSym nIsom nIntRot : 9 40 2 C6H12cyOj M C 6 H 12 O 1 $ CY/C4O 1 C/C/H2/O 1 C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C2 1 $ 2 9 code a8010000 ----- HOOC6H12OOo (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - O - O | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOo R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- C6H12cyOk (C6H12O) ----- neqc : 1 C - O - C - |_- C - C - C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C2] 1 nSym nIsom nIntRot : 9 2 4 C6H12cyOk M C 6 H 12 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C2 1 $ 4 9 code a8010000 ----- HOOC6H12OOp (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - C | |_- C |_- O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOp R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- C4H8vCHOb (C5H9O) ----- neqc : 1 O = C - C.- C - C |_- C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 9 1 4 C4H8vCHOb R C 5 H 9 O 1 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 CO/C/H 1 $ CCJCHO 4 9 code a0200034 ----- C4H8qCHOa (C5H9O) ----- neqc : 1 O = C - C - C. |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 3 [C/C/H3] 3 [C/C3/CO] 1 [CO/C/H] 1 nSym nIsom nIntRot : 18 1 4 C4H8qCHOa R C 5 H 9 O 1 $ C/C/H3 3 C/C3/CO 1 CO/C/H 1 $ P 4 18 code a0200024 ----- C6H12vCHOa (C7H13O) ----- neqc : 1 O = C - C.- C - C - C | |_- C |_- C ----- molecByGroup ----- radical group [C2CJCHO] number of atom groups : 5 [C/C/H3] 3 [C/C2/CO/H] 1 [C/C2/H2] 1 [C/C3/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 27 1 6 C6H12vCHOa R C 7 H 13 O 1 $ C/C/H3 3 C/C2/CO/H 1 C/C2/H2 1 C/C3/H 1 CO/C/H 1 $ C2CJCHO 6 27 code a0200034 ----- C6H13vCOc (C7H13O) ----- neqc : 2 C - C.- C - C - C | | |_- C | |_= O |_- C ----- molecByGroup ----- radical group [C2CJCHO] number of atom groups : 3 [C/C/H3] 4 [C/C2/CO/H] 2 [CO/C2] 1 nSym nIsom nIntRot : 162 1 6 C6H13vCOc R C 7 H 13 O 1 $ C/C/H3 4 C/C2/CO/H 2 CO/C2 1 $ C2CJCHO 6 162 code a0100034 ----- C6H13vCOd (C7H13O) ----- neqc : 1 C - C.- C - C - C | |_- C | |_- C |_= O ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 4 [C/C3/CO] 1 [CO/C2] 1 nSym nIsom nIntRot : 243 1 6 C6H13vCOd R C 7 H 13 O 1 $ C/C/CO/H2 1 C/C/H3 4 C/C3/CO 1 CO/C2 1 $ CCJCHO 6 243 code a0100034 ----- C5H9c (C5H9) ----- neqc : 1 C = C - C.- C |_- C ----- molecByGroup ----- radical group [ALLYLS] number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/CD/H3] 1 [CD/C2] 1 [CD/H2] 1 nSym nIsom nIntRot : 9 1 3 C5H9c R C 5 H 9 $ C/C/CD/H2 1 C/C/H3 1 C/CD/H3 1 CD/C2 1 CD/H2 1 $ ALLYLS 3 9 code 82000034 ----- sC4H9 (C4H9) ----- neqc : 1 C - C.- C - C ----- molecByGroup ----- radical group [S] number of atom groups : 2 [C/C/H3] 2 [C/C2/H2] 2 nSym nIsom nIntRot : 9 1 3 sC4H9 R C 4 H 9 $ C/C/H3 2 C/C2/H2 2 $ S 3 9 code 80000024 ----- C6H12OOHs (C6H13O2) ----- neqc : 1 O - O - C - C - C.- C |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 1 7 C6H12OOHs R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ S 7 27 code a0008024 ----- C6H12OOHt (C6H13O2) ----- neqc : 1 O - O - C - C - C - C. |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 1 7 C6H12OOHt R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 7 18 code a0008024 ----- C6H12OOHu (C6H13O2) ----- neqc : 1 O - O - C - C - C - C |_- C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 2 7 C6H12OOHu R C 6 H 13 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ P 7 18 code a0008024 ----- C6H13OOHf (C6H14O2) ----- neqc : 1 O - O - C - C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 1 7 C6H13OOHf M C 6 H 14 O 2 $ C/C/H2/O 1 C/C/H3 3 C/C2/H2 1 C/C4 1 O/C/O 1 O/H/O 1 $ 7 27 code a0008000 ----- C5H11e (C5H11) ----- neqc : 2 C - C.- C - C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 3 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 nSym nIsom nIntRot : 54 1 4 C5H11e R C 5 H 11 $ C/C/H3 3 C/C2/H2 1 C/C3/H 1 $ T 4 54 code 80000024 ----- C6H12cyOl (C6H12O) ----- neqc : 1 C - O - C - |_- C - C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H/O] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 81 2 4 C6H12cyOl M C 6 H 12 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 3 C/C2/H/O 1 C/C4 1 O/C2 1 $ 4 81 code a8010000 ----- HOOC6H12OOq (C6H13O4) ----- neqc : 1 O.- O - C - C - O - O |_- C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H/O] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 2 8 HOOC6H12OOq R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 3 C/C2/H/O 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 81 code a000c066 ----- C6H12cyOm (C6H12O) ----- neqc : 1 C - C - O - C - C - |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 5 [C/C/H2/O] 2 [C/C/H3] 2 [C/C2/H2] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 9 10 2 C6H12cyOm M C 6 H 12 O 1 $ CY/C4O 1 C/C/H2/O 2 C/C/H3 2 C/C2/H2 1 C/C4 1 O/C2 1 $ 2 9 code a8010000 ----- HOOC6H12OOr (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - O - O |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 2 [C/C/H3] 2 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 1 8 HOOC6H12OOr R C 6 H 13 O 4 $ C/C/H2/O 2 C/C/H3 2 C/C2/H2 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- C6H12vCHOb (C7H13O) ----- neqc : 1 O = C - C.- C - C - C |_- C |_- C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 3 [C/C2/H2] 1 [C/C4] 1 [CO/C/H] 1 nSym nIsom nIntRot : 81 1 6 C6H12vCHOb R C 7 H 13 O 1 $ C/C/CO/H2 1 C/C/H3 3 C/C2/H2 1 C/C4 1 CO/C/H 1 $ CCJCHO 6 81 code a0200034 ----- C7H14cyOm (C7H14O) ----- neqc : 1 C - O - C - | |_- C |_- C - C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H3] 4 [C/C2/H/O] 2 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 243 4 5 C7H14cyOm M C 7 H 14 O 1 $ CY/C2O 1 C/C/H3 4 C/C2/H/O 2 C/C4 1 O/C2 1 $ 5 243 code a8010000 ----- HOOC7H14OOt (C7H15O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C |_- C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 4 [C/C2/H/O] 2 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 243 2 9 HOOC7H14OOt R C 7 H 15 O 4 $ C/C/H3 4 C/C2/H/O 2 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 9 243 code a000c066 ----- C7H14cyOn (C7H14O) ----- neqc : 1 C - C - O - C - C - | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 27 20 3 C7H14cyOn M C 7 H 14 O 1 $ CY/C4O 1 C/C/H2/O 1 C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C2 1 $ 3 27 code a8010000 ----- HOOC7H14OOu (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - O - O | |_- C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 27 2 9 HOOC7H14OOu R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 9 27 code a000c066 ----- C7H14cyOo (C7H14O) ----- neqc : 1 C - O - C - |_- C - C - C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 81 2 5 C7H14cyOo M C 7 H 14 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C2 1 $ 5 81 code a8010000 ----- HOOC7H14OOv (C7H15O4) ----- neqc : 1 O.- O - C - C - C - C - C | |_- C | |_- C |_- O - O ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H/O] 1 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 81 2 9 HOOC7H14OOv R C 7 H 15 O 4 $ C/C/H2/O 1 C/C/H3 3 C/C2/H/O 1 C/C2/H2 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 9 81 code a000c066 ----- C5H10vCHOb (C6H11O) ----- neqc : 1 O = C - C.- C - C |_- C |_- C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 3 [C/C4] 1 [CO/C/H] 1 nSym nIsom nIntRot : 81 1 5 C5H10vCHOb R C 6 H 11 O 1 $ C/C/CO/H2 1 C/C/H3 3 C/C4 1 CO/C/H 1 $ CCJCHO 5 81 code a0200034 ----- C5H11f (C5H11) ----- neqc : 1 C.- C - C - C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 3 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/H] 1 nSym nIsom nIntRot : 18 2 4 C5H11f R C 5 H 11 $ C/C/H3 3 C/C2/H2 1 C/C3/H 1 $ P 4 18 code 80000024 ----- C5H11OOd (C5H11O2) ----- neqc : 1 O.- O - C - C - C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 5 C5H11OOd R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ ALPEROX 5 9 code a0008066 ----- C5H11Od (C5H11O) ----- neqc : 1 O.- C - C - C - C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/H] 1 nSym nIsom nIntRot : 9 1 4 C5H11Od R C 5 H 11 O 1 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/H 1 $ ALKOXY 4 9 code a0020064 ----- COC5H11OOHj (C6H12O3) ----- neqc : 1 O = C - C - O - O | |_- C - C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 2 7 COC5H11OOHj M C 6 H 12 O 3 $ C/C/CO/H/O 1 C/C/H3 2 C/C3/H 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 27 code a0108000 ----- COC5H11OOHk (C6H12O3) ----- neqc : 1 O = C - C - C - O - O | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/O] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 1 7 COC5H11OOHk M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H3 2 C/C3/O 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 27 code a0108000 ----- COC5H11OOHl (C6H12O3) ----- neqc : 1 O = C - C - C - C - O - O | |_- C |_- C ----- molecByGroup ----- number of atom groups : 8 [C/C/CO/H2] 1 [C/C/H2/O] 1 [C/C/H3] 1 [C/C3/H] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 COC5H11OOHl M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H2/O 1 C/C/H3 1 C/C3/H 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 9 code a0108000 ----- C4H10CCOc (C6H10O) ----- neqc : 1 O = C = C - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 9 1 4 C4H10CCOc M C 6 H 10 O 1 $ C/C/CD/H2 1 C/C/H3 2 C/C3/H 1 CD/C/H 1 KETENE 1 $ 4 9 code a2400000 ----- COC5H11OOHm (C6H12O3) ----- neqc : 1 O - O - C - C - C - C - C | |_- C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CO/H2/O] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 7 COC5H11OOHm M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 C/CO/H2/O 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 7 9 code a0108000 ----- sC4H9OO (C4H9O2) ----- neqc : 1 O.- O - C - C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 4 sC4H9OO R C 4 H 9 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ ALPEROX 4 9 code a0008066 ----- sC4H9O (C4H9O) ----- neqc : 1 O.- C - C - C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/H] 1 nSym nIsom nIntRot : 9 2 3 sC4H9O R C 4 H 9 O 1 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 O/C/H 1 $ ALKOXY 3 9 code a0020064 ----- C5H10d (C5H10) ----- neqc : 2 C - C = C - C |_- C ----- molecByGroup ----- number of atom groups : 3 [C/CD/H3] 3 [CD/C/H] 1 [CD/C2] 1 nSym nIsom nIntRot : 27 1 3 C5H10d M C 5 H 10 $ C/CD/H3 3 CD/C/H 1 CD/C2 1 $ 3 27 code 82000000 ----- C6H12cyOn (C6H12O) ----- neqc : 1 C - C - O - C - | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H/O] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 27 4 3 C6H12cyOn M C 6 H 12 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 3 C/C2/H/O 1 C/C4 1 O/C2 1 $ 3 27 code a8010000 ----- HOOC6H12OOs (C6H13O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 3 [C/C2/H/O] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 27 2 8 HOOC6H12OOs R C 6 H 13 O 4 $ C/C/H2/O 1 C/C/H3 3 C/C2/H/O 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 27 code a000c066 ----- HOOC6H12OOt (C6H13O4) ----- neqc : 1 O.- O - C - C - C - C - O - O |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 2 [C/C/H3] 2 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 1 8 HOOC6H12OOt R C 6 H 13 O 4 $ C/C/H2/O 2 C/C/H3 2 C/C2/H2 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- C6H12cyOo (C6H12O) ----- neqc : 2 C - C - O - C - |_- C - C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 2 [C/C/H3] 2 [C/C2/H2] 1 [C/C4] 1 [O/C2] 1 nSym nIsom nIntRot : 9 2 3 C6H12cyOo M C 6 H 12 O 1 $ CY/C3O 1 C/C/H2/O 2 C/C/H3 2 C/C2/H2 1 C/C4 1 O/C2 1 $ 3 9 code a8010000 ----- HOOC6H12OOu (C6H13O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 2 [C/C/H3] 2 [C/C2/H2] 1 [C/C4] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 8 HOOC6H12OOu R C 6 H 13 O 4 $ C/C/H2/O 2 C/C/H3 2 C/C2/H2 1 C/C4 1 O/C/O 2 O/H/O 2 $ ALPEROX 8 9 code a000c066 ----- C5H11OOe (C5H11O2) ----- neqc : 1 O.- O - C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 1 5 C5H11OOe R C 5 H 11 O 2 $ C/C/H3 3 C/C2/H2 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ ALPEROX 5 27 code a0008066 ----- C5H11Oe (C5H11O) ----- neqc : 1 O.- C - C - C |_- C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 4 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/O] 1 [O/C/H] 1 nSym nIsom nIntRot : 27 1 4 C5H11Oe R C 5 H 11 O 1 $ C/C/H3 3 C/C2/H2 1 C/C3/O 1 O/C/H 1 $ ALKOXY 4 27 code a0020064 ----- CHOC5H10OOHd (C6H12O3) ----- neqc : 1 O = C - C - O - O |_- C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H/O] 1 [C/C/H3] 3 [C/C4] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 2 7 CHOC5H10OOHd M C 6 H 12 O 3 $ C/C/CO/H/O 1 C/C/H3 3 C/C4 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 7 81 code a0208000 ----- CHOC5H10OOHe (C6H12O3) ----- neqc : 1 O = C - C - C - C - O - O |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H2/O] 1 [C/C/H3] 2 [C/C4] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 7 CHOC5H10OOHe M C 6 H 12 O 3 $ C/C/CO/H2 1 C/C/H2/O 1 C/C/H3 2 C/C4 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 7 9 code a0208000 ----- C5H12CCOc (C7H12O) ----- neqc : 1 O = C = C - C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 3 [C/C4] 1 [CD/C/H] 1 [KETENE] 1 nSym nIsom nIntRot : 81 1 5 C5H12CCOc M C 7 H 12 O 1 $ C/C/CD/H2 1 C/C/H3 3 C/C4 1 CD/C/H 1 KETENE 1 $ 5 81 code a2400000 ----- COC6H13OOHm (C7H14O3) ----- neqc : 1 O = C - C - O - O | |_- C - C | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H/O] 1 [C/C/H3] 3 [C/C4] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 243 2 8 COC6H13OOHm M C 7 H 14 O 3 $ C/C/CO/H/O 1 C/C/H3 3 C/C4 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 243 code a0108000 ----- COC6H13OOHn (C7H14O3) ----- neqc : 1 O = C - C - C - C - O - O | |_- C | |_- C |_- C ----- molecByGroup ----- number of atom groups : 8 [C/C/CO/H2] 1 [C/C/H2/O] 1 [C/C/H3] 2 [C/C4] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 1 8 COC6H13OOHn M C 7 H 14 O 3 $ C/C/CO/H2 1 C/C/H2/O 1 C/C/H3 2 C/C4 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 27 code a0108000 ----- COC6H13OOHo (C7H14O3) ----- neqc : 1 O - O - C - C - C - C - C | |_- C | |_- C |_= O ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H3] 3 [C/C4] 1 [C/CO/H2/O] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 81 1 8 COC6H13OOHo M C 7 H 14 O 3 $ C/C/CO/H2 1 C/C/H3 3 C/C4 1 C/CO/H2/O 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 8 81 code a0108000 ----- C5H11OOf (C5H11O2) ----- neqc : 1 O.- O - C - C - C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 5 C5H11OOf R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ ALPEROX 5 9 code a0008066 ----- C5H11Of (C5H11O) ----- neqc : 1 O.- C - C - C - C |_- C ----- molecByGroup ----- radical group [ALKOXY] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/H] 1 nSym nIsom nIntRot : 9 2 4 C5H11Of R C 5 H 11 O 1 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/H 1 $ ALKOXY 4 9 code a0020064 ----- C5H10e (C5H10) ----- neqc : 1 C = C - C - C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/H3] 2 [C/C2/CD/H] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 9 1 3 C5H10e M C 5 H 10 $ C/C/H3 2 C/C2/CD/H 1 CD/C/H 1 CD/H2 1 $ 3 9 code 82000000 ----- C5H10OOHi (C5H11O2) ----- neqc : 1 O - O - C - C.- C - C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 6 C5H10OOHi R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ S 6 9 code a0008024 ----- C5H10OOHj (C5H11O2) ----- neqc : 1 O - O - C - C - C.- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 1 6 C5H10OOHj R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ T 6 18 code a0008024 ----- C5H10OOHk (C5H11O2) ----- neqc : 1 O - O - C - C - C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 6 C5H10OOHk R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ P 6 6 code a0008024 ----- C5H11OOHd (C5H12O2) ----- neqc : 1 O - O - C - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 6 C5H11OOHd M C 5 H 12 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ 6 9 code a0008000 ----- C4H9qCOb (C5H9O) ----- neqc : 1 O = C - C - C.- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 9 1 4 C4H9qCOb R C 5 H 9 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 1 C/CO/H3 1 CO/C2 1 $ S 4 9 code a0100024 ----- n2C4H8 (C4H8) ----- neqc : 2 C - C = C - C ----- molecByGroup ----- number of atom groups : 2 [C/CD/H3] 2 [CD/C/H] 2 nSym nIsom nIntRot : 18 1 2 n2C4H8 M C 4 H 8 $ C/CD/H3 2 CD/C/H 2 $ 2 18 code 82000000 ----- C4H8OOHbc (C4H9O2) ----- neqc : 1 O - O - C - C.- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 5 C4H8OOHbc R C 4 H 9 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ S 5 9 code a0008024 ----- C4H8OOHbd (C4H9O2) ----- neqc : 1 O - O - C - C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 5 C4H8OOHbd R C 4 H 9 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ P 5 6 code a0008024 ----- C4H8OOHba (C4H9O2) ----- neqc : 1 O - O - C - C - C |_- C. ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 5 C4H8OOHba R C 4 H 9 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ P 5 6 code a0008024 ----- sC4H9OOH (C4H10O2) ----- neqc : 1 O - O - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 2 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 5 sC4H9OOH M C 4 H 10 O 2 $ C/C/H3 2 C/C2/H/O 1 C/C2/H2 1 O/C/O 1 O/H/O 1 $ 5 9 code a0008000 ----- CHOC5H10OOHf (C6H12O3) ----- neqc : 1 O = C - C - C - O - O | |_- C |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 3 [C/C2/H/O] 1 [C/C3/CO] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 2 7 CHOC5H10OOHf M C 6 H 12 O 3 $ C/C/H3 3 C/C2/H/O 1 C/C3/CO 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 7 27 code a0208000 ----- CHOC5H10OOHg (C6H12O3) ----- neqc : 1 O = C - C - C - C - O - O |_- C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/CO] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 7 CHOC5H10OOHg M C 6 H 12 O 3 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/CO 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 7 9 code a0208000 ----- CHOC5H10OOHh (C6H12O3) ----- neqc : 1 O = C - C - C - O - O |_- C - C |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/CO] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 7 CHOC5H10OOHh M C 6 H 12 O 3 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/CO 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 7 9 code a0208000 ----- C5H10OOHl (C5H11O2) ----- neqc : 1 O - O - C - C.- C |_- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 5 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 1 6 C5H10OOHl R C 5 H 11 O 2 $ C/C/H3 3 C/C2/H2 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ S 6 27 code a0008024 ----- C5H10OOHm (C5H11O2) ----- neqc : 1 O - O - C - C - C. |_- C |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 1 6 C5H10OOHm R C 5 H 11 O 2 $ C/C/H3 3 C/C2/H2 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ P 6 18 code a0008024 ----- C5H10OOHn (C5H11O2) ----- neqc : 1 O - O - C - C - C |_- C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 5 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 18 2 6 C5H10OOHn R C 5 H 11 O 2 $ C/C/H3 3 C/C2/H2 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ P 6 18 code a0008024 ----- C5H11OOHe (C5H12O2) ----- neqc : 1 O - O - C - C - C |_- C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/H3] 3 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 27 1 6 C5H11OOHe M C 5 H 12 O 2 $ C/C/H3 3 C/C2/H2 1 C/C3/O 1 O/C/O 1 O/H/O 1 $ 6 27 code a0008000 ----- C2H5COCH3 (C4H8O) ----- neqc : 1 O = C - C - C |_- C ----- molecByGroup ----- number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 9 1 3 C2H5COCH3 M C 4 H 8 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/CO/H3 1 CO/C2 1 $ 3 9 code a0100000 ----- C4H8qCHOb (C5H9O) ----- neqc : 1 O = C - C - C.- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 18 1 4 C4H8qCHOb R C 5 H 9 O 1 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 CO/C/H 1 $ T 4 18 code a0200024 ----- C5H11qCOb (C6H11O) ----- neqc : 1 O = C - C - C.- C | |_- C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 5 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/H] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 54 1 5 C5H11qCOb R C 6 H 11 O 1 $ C/C/CO/H2 1 C/C/H3 2 C/C3/H 1 C/CO/H3 1 CO/C2 1 $ T 5 54 code a0100024 ----- C5H10OOHo (C5H11O2) ----- neqc : 1 O - O - C - C.- C - C |_- C ----- molecByGroup ----- radical group [T] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 6 C5H10OOHo R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ T 6 9 code a0008024 ----- C5H10OOHp (C5H11O2) ----- neqc : 1 O - O - C - C - C.- C |_- C ----- molecByGroup ----- radical group [S] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 C5H10OOHp R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ S 6 9 code a0008024 ----- C5H10OOHq (C5H11O2) ----- neqc : 1 O - O - C - C - C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 6 C5H10OOHq R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ P 6 6 code a0008024 ----- C5H10OOHr (C5H11O2) ----- neqc : 1 O - O - C - C - C - C |_- C. ----- molecByGroup ----- radical group [P] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 6 2 6 C5H10OOHr R C 5 H 11 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ P 6 6 code a0008024 ----- C5H11OOHf (C5H12O2) ----- neqc : 1 O - O - C - C - C - C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 C5H11OOHf M C 5 H 12 O 2 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/H 1 O/C/O 1 O/H/O 1 $ 6 9 code a0008000 ----- C5H9d (C5H9) ----- neqc : 1 C = C - C.- C |_- C ----- molecByGroup ----- radical group [ALLYLT] number of atom groups : 4 [C/C/H3] 2 [C/C2/CD/H] 1 [CD/C/H] 1 [CD/H2] 1 nSym nIsom nIntRot : 18 1 3 C5H9d R C 5 H 9 $ C/C/H3 2 C/C2/CD/H 1 CD/C/H 1 CD/H2 1 $ ALLYLT 3 18 code 82000034 ----- C5H10cyOg (C5H10O) ----- neqc : 1 C - O - C - |_- C - C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H/O] 1 [C/C3/H] 1 [O/C2] 1 nSym nIsom nIntRot : 9 2 3 C5H10cyOg M C 5 H 10 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 2 C/C2/H/O 1 C/C3/H 1 O/C2 1 $ 3 9 code a8010000 ----- HOOC5H10OOi (C5H11O4) ----- neqc : 1 O.- O - C - C - O - O |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H/O] 1 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 7 HOOC5H10OOi R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C2/H/O 1 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- C5H10cyOh (C5H10O) ----- neqc : 1 C - O - C - C - |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/O] 1 [O/C2] 1 nSym nIsom nIntRot : 9 2 2 C5H10cyOh M C 5 H 10 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/O 1 O/C2 1 $ 2 9 code a8010000 ----- HOOC5H10OOj (C5H11O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 1 7 HOOC5H10OOj R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- C5H10cyOi (C5H10O) ----- neqc : 1 C - C - O - C - C - |_- C ----- molecByGroup ----- cyclic group [CY/C4O] number of atom groups : 5 [C/C/H2/O] 2 [C/C/H3] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C2] 1 nSym nIsom nIntRot : 3 20 1 C5H10cyOi M C 5 H 10 O 1 $ CY/C4O 1 C/C/H2/O 2 C/C/H3 1 C/C2/H2 1 C/C3/H 1 O/C2 1 $ 1 3 code a8010000 ----- HOOC5H10OOk (C5H11O4) ----- neqc : 1 O.- O - C - C - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 2 [C/C/H3] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 7 HOOC5H10OOk R C 5 H 11 O 4 $ C/C/H2/O 2 C/C/H3 1 C/C2/H2 1 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 3 code a000c066 ----- C4H8cyObc (C4H8O) ----- neqc : 2 C - O - C - | |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 3 [C/C/H3] 2 [C/C2/H/O] 2 [O/C2] 1 nSym nIsom nIntRot : 9 2 2 C4H8cyObc M C 4 H 8 O 1 $ CY/C2O 1 C/C/H3 2 C/C2/H/O 2 O/C2 1 $ 2 9 code a8010000 ----- HOOC4H8OObc (C4H9O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 4 [C/C/H3] 2 [C/C2/H/O] 2 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 6 HOOC4H8OObc R C 4 H 9 O 4 $ C/C/H3 2 C/C2/H/O 2 O/C/O 2 O/H/O 2 $ ALPEROX 6 9 code a000c066 ----- HOOC4H8OObd (C4H9O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 6 HOOC4H8OObd R C 4 H 9 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 O/C/O 2 O/H/O 2 $ ALPEROX 6 3 code a000c066 ----- HOOC4H8OOba (C4H9O4) ----- neqc : 1 O.- O - C - C - O - O |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/H/O] 1 [C/C2/H2] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 6 HOOC4H8OOba R C 4 H 9 O 4 $ C/C/H2/O 1 C/C/H3 1 C/C2/H/O 1 C/C2/H2 1 O/C/O 2 O/H/O 2 $ ALPEROX 6 3 code a000c066 ----- C4H8vCHOc (C5H9O) ----- neqc : 1 O = C - C.- C - C |_- C ----- molecByGroup ----- radical group [C2CJCHO] number of atom groups : 4 [C/C/H3] 2 [C/C2/CO/H] 1 [C/C2/H2] 1 [CO/C/H] 1 nSym nIsom nIntRot : 9 1 4 C4H8vCHOc R C 5 H 9 O 1 $ C/C/H3 2 C/C2/CO/H 1 C/C2/H2 1 CO/C/H 1 $ C2CJCHO 4 9 code a0200034 ----- C5H10cyOj (C5H10O) ----- neqc : 1 C - O - C - | |_- C |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 4 [C/C/H3] 3 [C/C2/H/O] 1 [C/C3/O] 1 [O/C2] 1 nSym nIsom nIntRot : 27 2 3 C5H10cyOj M C 5 H 10 O 1 $ CY/C2O 1 C/C/H3 3 C/C2/H/O 1 C/C3/O 1 O/C2 1 $ 3 27 code a8010000 ----- HOOC5H10OOl (C5H11O4) ----- neqc : 1 O.- O - C - C - O - O | |_- C | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 5 [C/C/H3] 3 [C/C2/H/O] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 27 2 7 HOOC5H10OOl R C 5 H 11 O 4 $ C/C/H3 3 C/C2/H/O 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 27 code a000c066 ----- HOOC5H10OOm (C5H11O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 1 7 HOOC5H10OOm R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- C5H10cyOk (C5H10O) ----- neqc : 1 C - O - C - |_- C - C |_- C ----- molecByGroup ----- cyclic group [CY/C2O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/O] 1 [O/C2] 1 nSym nIsom nIntRot : 9 2 3 C5H10cyOk M C 5 H 10 O 1 $ CY/C2O 1 C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/O 1 O/C2 1 $ 3 9 code a8010000 ----- HOOC5H10OOn (C5H11O4) ----- neqc : 1 O.- O - C - C - O - O |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 7 HOOC5H10OOn R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- CH3CHCOCH3 (C4H7O) ----- neqc : 1 O = C - C.- C |_- C ----- molecByGroup ----- radical group [CCJCHO] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/CO/H3] 1 [CO/C2] 1 nSym nIsom nIntRot : 9 1 3 CH3CHCOCH3 R C 4 H 7 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/CO/H3 1 CO/C2 1 $ CCJCHO 3 9 code a0100034 ----- HOOC5H10OOo (C5H11O4) ----- neqc : 1 O.- O - C - C - O - O |_- C - C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H2] 1 [C/C3/O] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 7 HOOC5H10OOo R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C2/H2 1 C/C3/O 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- C5H10cyOl (C5H10O) ----- neqc : 1 C - O - C - C - | |_- C |_- C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H/O] 1 [C/C3/H] 1 [O/C2] 1 nSym nIsom nIntRot : 9 8 2 C5H10cyOl M C 5 H 10 O 1 $ CY/C3O 1 C/C/H2/O 1 C/C/H3 2 C/C2/H/O 1 C/C3/H 1 O/C2 1 $ 2 9 code a8010000 ----- HOOC5H10OOp (C5H11O4) ----- neqc : 1 O.- O - C - C - C - O - O | |_- C |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 1 [C/C/H3] 2 [C/C2/H/O] 1 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 9 2 7 HOOC5H10OOp R C 5 H 11 O 4 $ C/C/H2/O 1 C/C/H3 2 C/C2/H/O 1 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 9 code a000c066 ----- HOOC5H10OOq (C5H11O4) ----- neqc : 1 O.- O - C - C - C - C - O - O |_- C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 2 [C/C/H3] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 7 HOOC5H10OOq R C 5 H 11 O 4 $ C/C/H2/O 2 C/C/H3 1 C/C2/H2 1 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 3 code a000c066 ----- C5H10cyOm (C5H10O) ----- neqc : 2 C - C - O - C - |_- C - C ----- molecByGroup ----- cyclic group [CY/C3O] number of atom groups : 5 [C/C/H2/O] 2 [C/C/H3] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C2] 1 nSym nIsom nIntRot : 3 2 2 C5H10cyOm M C 5 H 10 O 1 $ CY/C3O 1 C/C/H2/O 2 C/C/H3 1 C/C2/H2 1 C/C3/H 1 O/C2 1 $ 2 3 code a8010000 ----- HOOC5H10OOr (C5H11O4) ----- neqc : 1 O.- O - C - C - C - O - O |_- C - C ----- molecByGroup ----- radical group [ALPEROX] number of atom groups : 6 [C/C/H2/O] 2 [C/C/H3] 1 [C/C2/H2] 1 [C/C3/H] 1 [O/C/O] 2 [O/H/O] 2 nSym nIsom nIntRot : 3 2 7 HOOC5H10OOr R C 5 H 11 O 4 $ C/C/H2/O 2 C/C/H3 1 C/C2/H2 1 C/C3/H 1 O/C/O 2 O/H/O 2 $ ALPEROX 7 3 code a000c066 ----- CHOC4H8OOHe (C5H10O3) ----- neqc : 1 O = C - C - O - O |_- C - C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H/O] 1 [C/C/H3] 2 [C/C3/H] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 CHOC4H8OOHe M C 5 H 10 O 3 $ C/C/CO/H/O 1 C/C/H3 2 C/C3/H 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 9 code a0208000 ----- CHOC4H8OOHf (C5H10O3) ----- neqc : 1 O = C - C - C - O - O |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H2] 1 [C/C/H3] 2 [C/C3/O] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 1 6 CHOC4H8OOHf M C 5 H 10 O 3 $ C/C/CO/H2 1 C/C/H3 2 C/C3/O 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 9 code a0208000 ----- CHOC4H8OOHg (C5H10O3) ----- neqc : 1 O = C - C - C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/CO/H2] 1 [C/C/H2/O] 1 [C/C/H3] 1 [C/C3/H] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 6 CHOC4H8OOHg M C 5 H 10 O 3 $ C/C/CO/H2 1 C/C/H2/O 1 C/C/H3 1 C/C3/H 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 3 code a0208000 ----- COC3H7OOHbc (C4H8O3) ----- neqc : 1 O = C - C - O - O | |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H/O] 1 [C/C/H3] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 5 COC3H7OOHbc M C 4 H 8 O 3 $ C/C/CO/H/O 1 C/C/H3 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 5 9 code a0108000 ----- COC3H7OOHbd (C4H8O3) ----- neqc : 1 O = C - C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H2] 1 [C/C/H2/O] 1 [C/CO/H3] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 5 COC3H7OOHbd M C 4 H 8 O 3 $ C/C/CO/H2 1 C/C/H2/O 1 C/CO/H3 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 5 3 code a0108000 ----- COC3H7OOHba (C4H8O3) ----- neqc : 1 O - O - C - C - C - C |_= O ----- molecByGroup ----- number of atom groups : 6 [C/C/CO/H2] 1 [C/C/H3] 1 [C/CO/H2/O] 1 [CO/C2] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 1 5 COC3H7OOHba M C 4 H 8 O 3 $ C/C/CO/H2 1 C/C/H3 1 C/CO/H2/O 1 CO/C2 1 O/C/O 1 O/H/O 1 $ 5 3 code a0108000 ----- C3H8CCOc (C5H8O) ----- neqc : 1 O = C = C - C - C |_- C ----- molecByGroup ----- number of atom groups : 5 [C/C/CD/H2] 1 [C/C/H3] 1 [C/CD/H3] 1 [CD/C2] 1 [KETENE] 1 nSym nIsom nIntRot : 9 1 3 C3H8CCOc M C 5 H 8 O 1 $ C/C/CD/H2 1 C/C/H3 1 C/CD/H3 1 CD/C2 1 KETENE 1 $ 3 9 code a2400000 ----- CHOC4H8OOHh (C5H10O3) ----- neqc : 1 O = C - C - O - O |_- C - C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 2 [C/C2/CO/O] 1 [C/C2/H2] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 CHOC4H8OOHh M C 5 H 10 O 3 $ C/C/H3 2 C/C2/CO/O 1 C/C2/H2 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 9 code a0208000 ----- CHOC4H8OOHi (C5H10O3) ----- neqc : 1 O = C - C - C - O - O | |_- C |_- C ----- molecByGroup ----- number of atom groups : 6 [C/C/H3] 2 [C/C2/CO/H] 1 [C/C2/H/O] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 9 2 6 CHOC4H8OOHi M C 5 H 10 O 3 $ C/C/H3 2 C/C2/CO/H 1 C/C2/H/O 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 9 code a0208000 ----- CHOC4H8OOHj (C5H10O3) ----- neqc : 1 O = C - C - C - C - O - O |_- C ----- molecByGroup ----- number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/CO/H] 1 [C/C2/H2] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 6 CHOC4H8OOHj M C 5 H 10 O 3 $ C/C/H2/O 1 C/C/H3 1 C/C2/CO/H 1 C/C2/H2 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 3 code a0208000 ----- CHOC4H8OOHk (C5H10O3) ----- neqc : 1 O = C - C - C - O - O |_- C - C ----- molecByGroup ----- number of atom groups : 7 [C/C/H2/O] 1 [C/C/H3] 1 [C/C2/CO/H] 1 [C/C2/H2] 1 [CO/C/H] 1 [O/C/O] 1 [O/H/O] 1 nSym nIsom nIntRot : 3 2 6 CHOC4H8OOHk M C 5 H 10 O 3 $ C/C/H2/O 1 C/C/H3 1 C/C2/CO/H 1 C/C2/H2 1 CO/C/H 1 O/C/O 1 O/H/O 1 $ 6 3 code a0208000 ----- C3H6qCHOb (C4H7O) ----- neqc : 1 O = C - C - C.- C ----- molecByGroup ----- radical group [S] number of atom groups : 4 [C/C/CO/H2] 1 [C/C/H3] 1 [C/C2/H2] 1 [CO/C/H] 1 nSym nIsom nIntRot : 3 1 3 C3H6qCHOb R C 4 H 7 O 1 $ C/C/CO/H2 1 C/C/H3 1 C/C2/H2 1 CO/C/H 1 $ S 3 3 code a0200024 ----- iC3H6qCHO (C4H7O) ----- neqc : 1 O = C - C - C. |_- C ----- molecByGroup ----- radical group [P] number of atom groups : 3 [C/C/H3] 2 [C/C2/CO/H] 1 [CO/C/H] 1 nSym nIsom nIntRot : 6 2 3 iC3H6qCHO R C 4 H 7 O 1 $ C/C/H3 2 C/C2/CO/H 1 CO/C/H 1 $ P 3 6 code a0200024 ! ! ! !The undermentioned part presents stuructures of the species involoving ETBE oxidation mechanism. !"-", ".", and "=" show a bond, radical center, and double bond. !The atom named "(#1)" reappears as "-(1)" to show the structure of cyclic species. ! ! ! (1)ETBE fomula: C6H14O type: molecule structure: CH3-C(-CH3)2-O-CH2-CH3 (2)CM2OC2H5 fomula: C5H11O type: radical structure: C.(-CH3)2-O-CH2-CH3 (3)CM3OCH2 fomula: C5H11O type: radical structure: CH3-C(-CH3)2-O-C.H2 (4)ETBEa fomula: C6H13O type: radical structure: C.H2-C(-CH3)2-O-CH2-CH3 (5)ETBEb fomula: C6H13O type: radical structure: CH3-C(-CH3)2-O-C.H-CH3 (6)ETBEc fomula: C6H13O type: radical structure: CH3-C(-CH3)2-O-CH2-C.H2 (7)ETBEOOa fomula: C6H13O3 type: radical structure: O.-O-CH2-C(-CH3)2-O-CH2-CH3 (8)ETBEOOb fomula: C6H13O3 type: radical structure: CH3-C(-CH3)2-O-CH(-CH3)-O-O. (9)ETBEOOc fomula: C6H13O3 type: radical structure: CH3-C(-CH3)2-O-CH2-CH2-O-O. (10)COOM2OC2H5 fomula: C5H11O3 type: radical structure: O.-O-C(-CH3)2-O-CH2-CH3 (11)CM3OCH2OO fomula: C5H11O3 type: radical structure: CH3-C(-CH3)2-O-CH2-O-O. (12)ETBEOa fomula: C6H13O2 type: radical structure: O.-CH2-C(-CH3)2-O-CH2-CH3 (13)ETBEOb fomula: C6H13O2 type: radical structure: CH3-C(-CH3)2-O-CH(-CH3)-O. (14)ETBEOc fomula: C6H13O2 type: radical structure: CH3-C(-CH3)2-O-CH2-CH2-O. (15)COM2OC2H5 fomula: C5H11O2 type: radical structure: O.-C(-CH3)2-O-CH2-CH3 (16)CM3OCH2O fomula: C5H11O2 type: radical structure: CH3-C(-CH3)2-O-CH2-O. (17)ETBEOOHa fomula: C6H13O3 type: radical structure: HO-O-CH2-C(-CH3)(-C.H2)-O-CH2-CH3 (18)ETBEOOHb fomula: C6H13O3 type: radical structure: HO-O-CH2-C(-CH3)2-O-C.H-CH3 (19)ETBEOOHc fomula: C6H13O3 type: radical structure: C.H2-C(-CH3)2-O-CH(-CH3)-O-OH (20)ETBEOOHd fomula: C6H13O3 type: radical structure: CH3-C(-CH3)2-O-CH(-C.H2)-O-OH (21)ETBEOOHe fomula: C6H13O3 type: radical structure: CH3-C(-CH3)2-O-C.H-CH2-O-OH (22)CH2CMOOHOC2H5 fomula: C5H11O3 type: radical structure: HO-O-C(-CH3)(-C.H2)-O-CH2-CH3 (23)COOHM2OCHCH3 fomula: C5H11O3 type: radical structure: HO-O-CH2-C(-CH3)2-O-C.H-CH3 (24)COOHM2OCH2CH2 fomula: C5H11O3 type: radical structure: HO-O-CH2-C(-CH3)2-O-CH2-C.H2 (25)CH2CM2OCH2OOH fomula: C5H11O3 type: radical structure: C.H2-C(-CH3)2-O-CH2-O-OH (26)CH2CMOC2H5 fomula: C5H10O type: molecule structure: CH2=C(-CH3)-O-CH2-CH3 (27)CM3OC2H3 fomula: C6H12O type: molecule structure: CH3-C(CH3)2-O-CH=CH2 (28)ETBEcyOa fomula: C6H12O2 type: molecule structure: O(#1)-CH2-C(-CH3)-CH(-O-CH2-CH3)-(1) (29)ETBEcyOb fomula: C6H12O2 type: molecule structure: O(#1)-CH2-C(-CH3)2-O-CH(-CH3)-(1) (30)ETBEcyOc fomula: C6H12O2 type: molecule structure: O(#1)-CH(-O-C(-CH3)2-CH3)-CH2-(1) (31)ETBEcyOd fomula: C6H12O2 type: molecule structure: O(#1)-CH2-C(-CH3)(-O-CH2-CH3)-(1) (32)ETBEcyOe fomula: C6H12O2 type: molecule structure: O(#1)-C(-CH3)2-O-CH2-CH2-(1) (33)ETBEcyOf fomula: C5H10O2 type: molecule structure: O(#1)-CH2-C(-CH3)2-O-CH2-(1) (34)HOOETBEOOHa fomula: C6H13O5 type: radical structure: O.-O-CH2-C(-CH3)(-CH2-O-OH)-O-CH2-CH3 (35)HOOETBEOOHb fomula: C6H13O5 type: radical structure: HO-O-CH2-C(-CH3)2-O-CH(-CH3)-O-O. (36)HOOETBEOOHc fomula: C6H13O5 type: radical structure: O.-O-CH2-C(-CH3)2-O-CH(-CH3)-O-OH (37)HOOETBEOOHd fomula: C6H13O5 type: radical structure: CH3-C(-CH3)2-O-CH(-O-OH)-CH2-O-O. (38)HOOETBEOOHe fomula: C6H13O5 type: radical structure: CH3-C(-CH3)2-O-CH(-O-O.)-CH2-O-OH (39)CH2OOCOOHMOC2H5 fomula: C5H11O5 type: radical structure: O.-O-CH2-C(-CH3)(-O-OH)-O-CH2-CH3 (40)COOHM2OCHOOCH3 fomula: C5H11O5 type: radical structure: HO-O-CH2-C(-CH3)2-O-CH(-CH3)-O-O. (41)COOHM2OCH2CH2OO fomula: C5H11O5 type: radical structure: HO-O-CH2-C(-CH3)2-O-CH2-CH2-O-O. (42)CH2OOCM2OCH2OOH fomula: C5H11O5 type: radical structure: O.-O-CH2-C(-CH3)2-O-CH2-O-OH (43)CHOETBEOOHa fomula: C6H12O4 type: molecule structure: HO-O-CH2-C(-CH3)(-CH=O)-O-CH2-CH3 (44)CHOETBEOOHb fomula: C6H12O4 type: molecule structure: O=CH-C(-CH3)2-O-CH(-CH3)-O-OH (45)CHOETBEOOHc fomula: C6H12O4 type: molecule structure: HO-O-CH2-C(-CH3)2-O-C(-CH3)=O (46)CHOETBEOOHd fomula: C6H12O4 type: molecule structure: CH3-C(-CH3)2-O-C(=O)-CH2-O-OH (47)CHOETBEOOHe fomula: C6H12O4 type: molecule structure: CH3-C(-CH3)2-O-CH(-O-OH)-CH=O (48)CH2OOHCM2OCHO fomula: C5H10O4 type: molecule structure: HO-O-CH2-C(-CH3)2-O-CH=O (49)CHOCMOC2H5 fomula: C5H9O2 type: radical structure: O=CH-C.(-CH3)-O-CH2-CH3 (50)COCMOC2H5 fomula: C5H8O2 type: molecule structure: O=C=C(-CH3)-O-CH2-CH3 (51)CH3CHOC2H5 fomula: C4H9O type: radical structure: CH3-C.H-O-CH2-CH3 (52)COCOM2 fomula: C4H7O2 type: radical structure: O=CH-C(-CH3)2-O. (53)CM2OCOCH3 fomula: C5H9O2 type: radical structure: CH3-C.(-CH3)-O-C(-CH3)=O (54)CM3OCO fomula: C5H9O2 type: radical structure: CH3-C(-CH3)2-O-C.=O (55)CM3OCHO fomula: C5H10O2 type: molecule structure: CH3-C(-CH3)2-O-CH=O (56)CM2OCHO fomula: C4H7O2 type: radical structure: CH3-C.(-CH3)-O-CH=O (57)C2H5OH fomula: C2H6O type: molecule structure: CH3-CH2-OH (58)CH2CH2OH fomula: C2H5O type: radical structure: C.H2-CH2-OH (59)CH3CHOH fomula: C2H5O type: radical structure: CH3-C.H-OH (60)CH2OOCH2OH fomula: C2H5O3 type: radical structure: O.-O-CH2-CH2-OH !******************************************************************************* Toluene sub-mechanism The structures are shown using the chemical notation. G.M. Come, C. Muller, P.Y. Cunin, M. Griffiths, A Linear Chemical Notation, Computer & Chemistry vol8 (1984) 233-237. !******************************************************************************* NE formula: NE type: molecule structure: ne HOCHO formula:CH2O2 type: molecule structure:h/o/ch//o C2H3CHO formula:C3H4O type: molecule structure:ch2/ch/ch//o C4H2 formula:C4H2 type: molecule structure:ch///c/c///ch NC4H3 formula:C4H3 type: radical structure:ch///c/ch//c(.)h IC4H3 formula:C4H3 type: radical structure:ch///c/c(.)//ch2 C7H6 formula:C7H6 type: molecule structure:ch///c/ch//ch/ch//c//ch2 C6H5CH3 formula:C7H8 type: molecule structure:c(#1)h&ch&ch&ch&ch&ch&1,1/ch3 C6H5CH2J formula:C7H7 type: radical structure:c(#1)h&ch&ch&ch&ch&ch&1,1/c(.)h2 OC6H4CH3 formula:C7H7O type: radical structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/ch3,2/o(.) HOC6H4CH3 formula:C7H8O type: molecule structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/ch3,2/oh OC6H4O formula:C6H4O2 type: molecule structure:c(#1)/c(#2)/ch//ch/ch//ch/1,1//o,2//o HOC6H4CH2 formula:C7H7O type: radical structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/c(.)h2,2/oh HOC6H4CH2OO formula:C7H7O3 type: radical structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/ch2/o/o(.),2/oh HOC6H4CH2O formula:C7H7O2 type: radical structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/ch2/o(.),2/oh RODC6JDO formula:C6H5O2 type: radical structure:o//ch/ch//ch/ch//ch/c(.)//o O*CC*CCJ*O formula:C4H3O2 type: radical structure:o//ch/ch//ch/c(.)//o BICPD formula:C10H10 type: molecule structure:c(#1)h/ch//ch/ch//ch/1,1/c(#2)h/ch//ch/ch//ch/2 C6JYOO formula:C6H5O2 type: radical structure:c(#1)/ch//ch/c(.)h/ch//ch/1,1/o/o/1 CY13PD formula:C5H6 type: molecule structure:c(#1)h2/ch//ch/ch//ch/1 C6H5OH formula:C6H6O type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/oh STYR formula:C8H8 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch//ch2 DICYPD formula:C10H12 type: molecule structure:c(#1)h/c(#2)h/ch//ch/c(#3)h/c(#4)h/1,1/ch//ch/ch2/4,2/ch2/3 CYC5H4CH3 formula:C6H7 type: radical structure:c(#1)(.)/ch//ch/ch//ch/1,1/ch3 CYC5H9 formula:C5H9 type: radical structure:c(#1)(.)h/ch2/ch2/ch2/ch2/1 BICPDJ formula:C10H9 type: radical structure:c(#1)(.)/ch//ch/ch//ch/1,1/c(#2)h/ch//ch/ch//ch/2 C*CC(C#C)*C formula:C6H6 type: molecule structure:ch2//ch/c(#1)//ch2,1/c///ch CHDJKO formula:C6H5O type: radical structure:c(#1)/c(.)h/ch//ch/ch//ch/1,1//o CYPDONE formula:C5H4O type: molecule structure:c(#1)/ch//ch/ch//ch/1,1//o HCOCJ*O formula:C2HO2 type: radical structure:o//ch/c(.)//o CYC5H5OJ formula:C5H5O type: radical structure:c(#1)h/ch//ch/ch//ch/1,1/o(.) CYC5H5OH formula:C5H6O type: molecule structure:c(#1)h/ch//ch/ch//ch/1,1/oh CYC5H4OH formula:C5H5O type: radical structure:c(#1)(.)/ch//ch/ch//ch/1,1/oh C*OCJOH formula:C2H3O2 type: radical structure:o//ch/c(.)h/oh CPDJONE formula:C5H3O type: radical structure:c(#1)/c(.)//ch/ch//ch/1,1//o C*CC*C*O formula:C4H4O type: molecule structure:ch2//ch/ch//c//o CJ*CC*C*O formula:C4H3O type: radical structure:c(.)h//ch/ch//c//o C*CCJC*O formula:C4H5O type: radical structure:ch2//ch/c(.)h/ch//o C*CCCJ*O formula:C4H5O type: radical structure:ch2//ch/ch2/c(.)//o C*CCCO2J formula:C4H5O2 type: radical structure:ch2//ch/ch2/c(#1)//o,1/o(.) O*CC*CC*O formula:C4H4O2 type: molecule structure:o//ch/ch2//ch/ch//o CYC4H5O21 formula:C4H5O2 type: structure:? O*CC*CCJC*O formula:C5H5O2 type: radical structure:o//ch/ch//ch/c(.)h/ch//o C*OC*CCJ formula:C4H5O type: radical structure:o//ch/ch//ch/c(.)h2 C5H5O1_1 formula:C5H5O type: radical structure:c(#1)/c(.)h/ch//ch/ch2/1,1//o C2H3CO formula:C3H3O type: radical structure:ch2//ch/c(.)//o C4H4 formula:C4H4 type: molecule structure:ch///c/ch//ch2 NC4H5 formula:C4H5 type: radical structure:ch2//ch/ch//c(.)h C6H5CH2OOJ formula:C7H7O2 type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/o/o(.) C6H5CH2OOH formula:C7H8O2 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/o/o/h C6H5CH2OJ formula:C7H7O type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/o(.) C6H5CH2OH formula:C7H8O type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/o/h C6H5CHOH formula:C7H7O type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/c(.)h/o/h C6H5CHO formula:C7H6O type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch//o HOC6H4CH2OOH formula:C7H8O3 type: molecule structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/oh,2/ch2/o/o/h HOC6H4CHO formula:C7H6O2 type: molecule structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/oh,2/ch//o HOC6H4CO formula:C7H5O2 type: radical structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/oh,2/c(.)//o C6H4OH formula:C6H5O type: radical structure:c(#1)&c(.)&ch&ch&ch&ch&1,1/oh C6H5O2 formula:C6H5O2 type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/o/o(.) C6H6 formula:C6H6 type: molecule structure:c(#1)h&ch&ch&ch&ch&ch&1 CY13PD5J formula:C5H5 type: radical structure:c(#1)(.)h/ch//ch/ch//ch/1 C6H5OJ formula:C6H5O type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/o(.) FULVENE formula:C6H6 type: molecule structure:c(#1)/ch//ch/ch//ch/1,1//ch2 CYC5H8 formula:C5H8 type: molecule structure:c(#1)h//ch/ch2/ch2/ch2/1 CH2CY24PD formula:C6H7 type: radical structure:c(#1)h/ch//ch/ch//ch/1,1/c(.)h2 CYC6H7 formula:C6H7 type: radical structure:c(#1)(.)h/ch//ch/ch//ch/ch2/1 C*CC*CCJ formula:C5H7 type: radical structure:ch2//ch/ch//ch/c(.)h LINC6H7 formula:C6H7 type: radical structure:ch2//ch/ch//ch/ch//c(.)h C*CC*CC formula:C5H8 type: molecule structure:ch2//ch/ch//ch/ch3 CH3CY24PD formula:C6H8 type: molecule structure:c(#1)h/ch//ch/ch//ch/1,1/ch3 CYC5H7_1 formula:C5H7 type: radical structure:c(#1)(.)h/ch2/ch2/ch/ch/1 C*CCJC*C formula:C5H7 type: radical structure:ch2//ch/c(.)h/ch//ch2 O*CJC*CC*C formula:C5H5O type: radical structure:o//c(.)/ch2//ch/ch//ch2 CJ*CC*O formula:C3H3O type: radical structure:c(.)h//ch/ch//o O*CHOJ formula:CHO2 type: radical structure:o//ch/o(.) HCOHCO formula:C2H2O2 type: molecule structure:o//ch/ch//o CPDOOH formula:C5H6O2 type: molecule structure:c(#1)h/ch//ch/ch//ch/1,1/o/o/h O*CC*CC*CJ formula:C5H5O type: radical structure:o//ch/ch//ch/ch//c(.)h C*OCCCJC*O formula:C5H7O2 type: radical structure:o//ch/ch2/ch2/c(.)h/ch//o C*OCC*CJ formula:C4H5O type: radical structure:o//ch/ch2/ch//c(.)h O*CJC*CCC*O formula:C5H5O2 type: radical structure:o//c(.)/ch//ch/ch2/ch//o C*OCCCJ*O formula:C4H5O2 type: radical structure:o//ch/ch2/ch2/c(.)//o C*OCCC*O formula:C4H6O2 type: molecule structure:o//ch/ch2/ch2/ch//o C14H14 formula:C14H14 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/ch2/c(#2)&ch&ch&ch&ch&ch&2 C14H13 formula:C14H13 type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/c(.)h/ch2/c(#2)&ch&ch&ch&ch&ch&2 STYLBEN formula:C14H12 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch//ch/c(#2)&ch&ch&ch&ch&ch&2 XYLENE formula:C8H10 type: molecule structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/ch3,2/ch3 IND formula:C9H8 type: molecule structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/ch2/ch//ch/2 NAPH formula:C10H8 type: molecule structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1&ch&ch&ch&ch&2 C*OCCJC*O formula:C4H5O2 type: radical structure:o//ch/ch2/c(.)h/ch//o C*OCC*O formula:C3H4O2 type: molecule structure:o//ch/ch2/ch//o CPDC*C formula:C7H8 type: molecule structure:c(#1)h/ch//ch/ch//ch/1,1/ch//ch2 DHCO2J formula:C2HO4 type: radical structure:c(#1)//ch/o/o(.),1/o/o/1 FULVENYL formula:C6H5 type: radical structure:c(#1)/ch//ch/ch//ch/1,1//c(.)h CHDKO formula:C6H6O type: molecule structure:c(#1)/ch2/ch//ch/ch//ch/1,1//o C6H5 formula:C6H5 type: radical structure:c(#1)(.)&ch&ch&ch&ch&ch&1 CPDJCH3 formula:C6H7 type: radical structure:c(#1)h/c(.)//ch/ch//ch/1,1/ch3 C6H4CH3 formula:C7H7 type: radical structure:c(#1)&c(.)&ch&ch&ch&ch&1,1/ch3 C6H5CJO formula:C7H5O type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/c(.)//o YOC6JDO formula:C6H5O2 type: radical structure:c(#1)/ch//ch/ch//ch/c(.)h/o/1,1//o C*OCJC*O formula:C3H3O2 type: radical structure:o//ch/c(.)h/ch//o CH3OCO formula:C2H3O2 type: radical structure:ch3/o/c(.)//o C6H5C2H5 formula:C8H10 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/ch3 C6H5C2H4 formula:C8H9 type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/c(.)h2 C12H10 formula:C12H10 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/c(#2)&ch&ch&ch&ch&ch&2 PHCCHPH formula:C14H11 type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/c(.)//ch/c(#2)&ch&ch&ch&ch&ch&2 O2C6H4CH3 formula:C7H7O2 type: radical structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1/ch3,2/o/o(.) RODC6J(C)DO formula:C7H7O2 type: radical structure:o//c(.)/c(#1)//ch/ch//ch/ch//o,1/ch3 OCC*CC*CJC formula:C6H7O type: radical structure:o//ch/ch//ch/ch//c(.)/ch3 C5H4 formula:C5H4 type: structure: C5H3 formula:C5H3 type: structure: LC6H5 formula:C6H5 type: molecule structure:ch///c/ch//ch/ch//ch C6H4 formula:C6H4 type: molecule structure:ch///c/ch//ch/c///ch CJC*CC#C formula:C5H5 type: radical structure:c(.)h2/ch//ch/c///ch C*CC*CCOH formula:C5H8O type: molecule structure:ch2//ch/ch//ch/ch2/oh OC6H4CH2 formula:C7H6O type: molecule structure:c(#1)&c(#2)&ch&ch&ch&ch&1,1//ch2,2//o CR1 formula:C11H14 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/ch2/c(#2)//ch2,2/ch3 CR2 formula:C11H13 type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/c(.)h/ch2/c(#2)//ch2,2/ch3 CR3 formula:C9H10 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/c(#2)//ch2,2/ch3 CR4 formula:C9H10 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/ch//ch2 CR5 formula:C10H12 type: molecule structure:c(#1)&ch&ch&ch&ch&ch&1,1/ch2/c(#2)//ch2,2/ch3 C6H5C2H2 formula:C8H7 type: radical structure:c(#1)&ch&ch&ch&ch&ch&1,1/c(.)//ch2 C10H10 formula:C10H10 type: molecule structure:c(#1)/ch2/ch2/ch//ch/c(#2)/1,1/ch//ch/ch//ch/2 C10H9 formula:C10H9 type: radical structure:c(#1)/ch2/c(.)h/ch//ch/c(#2)/1,1/ch//ch/ch//ch/2 END