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