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