new index	atom name	original index
1	C	2
2	C	5
3	C	3
4	C	6
5	C	10
6	C	7
7	C	4
8	C	8
9	C	9
10	N	13
11	N	12
12	O	1
13	S	11
14	H	15
15	H	17
16	H	16
17	H	18
18	H	19
19	H	20
20	H	21
21	H	14
