new index	atom name	original index
1	C	11
2	C	3
3	C	2
4	C	1
5	C	5
6	C	4
7	N	9
8	O	6
9	S	10
10	S	7
11	S	8
12	H	18
13	H	19
14	H	20
15	H	14
16	H	16
17	H	15
18	H	12
19	H	13
20	H	17
