new index	atom name	original index
1	C	2
2	C	9
3	C	1
4	C	10
5	C	3
6	C	11
7	N	4
8	N	12
9	O	6
10	O	7
11	O	13
12	O	14
13	S	5
14	S	8
15	H	16
16	H	17
17	H	21
18	H	22
19	H	15
20	H	23
21	H	18
22	H	19
23	H	24
24	H	25
25	H	20
26	H	26