new index atom name original index 1 C 5 2 C 6 3 C 4 4 C 3 5 N 1 6 N 2 7 H 15 8 H 16 9 H 17 10 H 18 11 H 13 12 H 14 13 H 11 14 H 12 15 H 7 16 H 8 17 H 9 18 H 10