new index	atom name	original index
1	C	13
2	C	1
3	C	2
4	C	6
5	C	4
6	C	9
7	C	11
8	C	3
9	C	5
10	C	7
11	N	8
12	N	12
13	S	10
14	H	22
15	H	23
16	H	21
17	H	14
18	H	15
19	H	17
20	H	16
21	H	20
22	H	18
23	H	19
