new index atom name original index 1 C 10 2 C 11 3 C 8 4 C 9 5 C 13 6 C 6 7 C 14 8 C 2 9 N 12 10 N 7 11 O 15 12 O 3 13 O 4 14 O 5 15 S 1 16 H 24 17 H 25 18 H 26 19 H 27 20 H 20 21 H 21 22 H 22 23 H 23 24 H 29 25 H 30 26 H 18 27 H 19 28 H 31 29 H 32 30 H 16 31 H 17 32 H 28 33 H 33