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