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