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