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