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