@<TRIPOS>MOLECULE
DB03468
26 27 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.4559     2.3070     0.0869	S	1	noname	-0.1234
2	O1     3.4803     2.3204     1.6766	O.2	1	noname	-0.1998
3	O2     4.7297     1.5254    -0.4562	O.2	1	noname	-0.1998
4	N1     3.4817     3.9346    -0.5047	N.3	1	noname	-0.0108
5	C1     2.0177     1.5169    -0.4612	C.2	1	noname	0.0131
6	C2     1.4610     0.4785     0.3337	C.2	1	noname	0.0192
7	C3     1.4337     1.9306    -1.6932	C.2	1	noname	0.0116
8	C4     0.2840    -0.1581    -0.1670	C.2	1	noname	-0.0261
9	C5     0.2658     1.2939    -2.2104	C.2	1	noname	-0.0365
10	C6    -0.2918     0.2348    -1.4364	C.2	1	noname	-0.0174
11	C7    -0.3013    -1.3189     0.5411	C.3	1	noname	0.0209
12	C8    -1.3890    -0.4976    -2.1083	C.3	1	noname	0.0200
13	N2    -0.5863    -2.3622    -0.4867	N.3	1	noname	-0.3123
14	C9    -1.5713    -1.9424    -1.5243	C.3	1	noname	-0.0004
15	H1     4.3638     4.3953    -0.6772	H	1	noname	0.1404
16	H2     2.6147     4.4230    -0.6772	H	1	noname	0.1404
17	H3     1.9144     0.1849     1.2805	H	1	noname	0.0642
18	H4     1.8888     2.7494    -2.2504	H	1	noname	0.0639
19	H5    -0.1808     1.6030    -3.1554	H	1	noname	0.0626
20	H6     0.4699    -1.7144     1.2021	H	1	noname	0.0478
21	H7    -1.2579    -0.9959     0.9518	H	1	noname	0.0478
22	H8    -2.2932     0.0638    -1.8729	H	1	noname	0.0329
23	H9    -1.0683    -0.6047    -3.1445	H	1	noname	0.0329
24	H10    -0.1504    -3.2733    -0.4805	H	1	noname	0.1225
25	H11    -2.5284    -1.9439    -1.0026	H	1	noname	0.0431
26	H12    -1.4005    -2.6314    -2.3515	H	1	noname	0.0431
@<TRIPOS>BOND
1	1	2	2
2	1	3	2
3	1	4	1
4	1	5	1
5	5	6	2
6	5	7	1
7	6	8	1
8	7	9	2
9	8	10	2
10	8	11	1
11	9	10	1
12	10	12	1
13	11	13	1
14	12	14	1
15	13	14	1
16	4	15	1
17	4	16	1
18	6	17	1
19	7	18	1
20	9	19	1
21	11	20	1
22	11	21	1
23	12	22	1
24	12	23	1
25	13	24	1
26	14	25	1
27	14	26	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1