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