@<TRIPOS>MOLECULE
71586999
37 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.9333    -1.6880     0.1518	S	1	noname	0.0227
2	S2     0.1343     1.5926     4.7715	S	1	noname	0.0227
3	S3     1.4015    -0.3697     0.5996	S.3	1	noname	0.0676
4	S4     0.0996     1.1562     2.7483	S.3	1	noname	0.0676
5	O1     4.2427    -0.8697    -0.2279	O.2	1	noname	-0.1813
6	O2     2.5043    -2.6014    -1.0769	O.2	1	noname	-0.1813
7	O3     1.3322     2.5923     5.0776	O.2	1	noname	-0.1813
8	O4     0.3390     0.2508     5.5997	O.2	1	noname	-0.1813
9	C1     3.6333    -4.1370     1.1156	C.3	1	noname	-0.0363
10	C2    -1.5231     2.4084     6.7726	C.3	1	noname	-0.0363
11	C3     3.2688    -2.7265     1.5831	C.3	1	noname	0.0673
12	C4    -1.4234     2.3593     5.2466	C.3	1	noname	0.0673
13	C5     3.9185    -5.0198     2.3323	C.3	1	noname	-0.0549
14	C6    -2.8471     3.0600     7.1765	C.3	1	noname	-0.0549
15	C7     1.4317     0.0098     2.3589	C.3	1	noname	0.0745
16	C8     4.2830    -6.4303     1.8648	C.3	1	noname	-0.0653
17	C9    -2.9468     3.1091     8.7025	C.3	1	noname	-0.0653
18	H1    -1.4800     1.3952     7.1723	H	1	noname	0.0279
19	H2    -0.6939     2.9922     7.1723	H	1	noname	0.0279
20	H3     2.8032    -4.5576     0.5481	H	1	noname	0.0279
21	H4     4.5200    -4.0924     0.4833	H	1	noname	0.0279
22	H5    -2.2525     1.7754     4.8469	H	1	noname	0.0472
23	H6    -1.4665     3.3724     4.8469	H	1	noname	0.0472
24	H7     2.3821    -2.7712     2.2155	H	1	noname	0.0472
25	H8     4.0990    -2.3060     2.1506	H	1	noname	0.0472
26	H9    -3.6763     2.4762     6.7768	H	1	noname	0.0264
27	H10    -2.8902     4.0732     6.7768	H	1	noname	0.0264
28	H11     3.0317    -5.0644     2.9646	H	1	noname	0.0264
29	H12     4.7486    -4.5993     2.8998	H	1	noname	0.0264
30	H13     1.2996    -0.9085     2.9310	H	1	noname	0.0522
31	H14     2.3886     0.4638     2.6163	H	1	noname	0.0522
32	H15     4.4861    -7.0592     2.7315	H	1	noname	0.0230
33	H16     3.4528    -6.8509     1.2973	H	1	noname	0.0230
34	H17     5.1697    -6.3857     1.2324	H	1	noname	0.0230
35	H18    -3.8901     3.5734     8.9902	H	1	noname	0.0230
36	H19    -2.9037     2.0959     9.1021	H	1	noname	0.0230
37	H20    -2.1177     3.6929     9.1021	H	1	noname	0.0230
@<TRIPOS>BOND
1	1	3	1
2	1	5	2
3	1	6	2
4	1	11	1
5	2	4	1
6	2	7	2
7	2	8	2
8	2	12	1
9	3	15	1
10	4	15	1
11	9	11	1
12	9	13	1
13	9	20	1
14	9	21	1
15	10	12	1
16	10	14	1
17	10	18	1
18	10	19	1
19	11	24	1
20	11	25	1
21	12	22	1
22	12	23	1
23	13	16	1
24	13	28	1
25	13	29	1
26	14	17	1
27	14	26	1
28	14	27	1
29	15	30	1
30	15	31	1
31	16	32	1
32	16	33	1
33	16	34	1
34	17	35	1
35	17	36	1
36	17	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1