@<TRIPOS>MOLECULE
DB04601
40 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     1.9288    -2.1513     1.7128	S	1	noname	-0.0561
2	O1     1.0032    -2.7728     2.8464	O.2	1	noname	-0.1606
3	O2     2.5174    -3.3199     0.8093	O.2	1	noname	-0.1606
4	O3     3.1999    -1.2979     2.4284	O.3	1	noname	-0.1047
5	N1     0.9934    -1.0761     0.7286	N.3	1	noname	0.0254
6	C1     3.0907     0.0124     2.1224	C.2	1	noname	0.0157
7	C2     3.7377     0.4932     0.9375	C.2	1	noname	-0.0034
8	C3     2.3344     0.8560     2.9965	C.2	1	noname	-0.0034
9	C4     3.6120     1.8789     0.6103	C.2	1	noname	-0.0362
10	C5     2.2124     2.2346     2.6645	C.2	1	noname	-0.0362
11	C6     2.8434     2.7215     1.4823	C.2	1	noname	-0.0412
12	C7     2.6098     4.1213     1.1718	C.3	1	noname	0.0470
13	N2     3.6349     4.9786     1.7942	N.3	1	noname	-0.0527
14	N3     3.9386     6.1566     1.1666	N.3	1	noname	0.0344
15	C8     3.2980     5.2248     3.0676	C.2	1	noname	-0.0111
16	C9     4.7792     7.0247     1.7495	C.2	1	noname	0.0247
17	C10     3.5709     6.7247    -0.0110	C.2	1	noname	0.0247
18	C11     4.1459     4.8367     4.0984	C.2	1	noname	-0.0414
19	C12     2.1006     5.8684     3.3578	C.2	1	noname	-0.0414
20	N4     4.8916     8.0979     0.9441	N.2	1	noname	-0.1584
21	N5     4.1627     7.9228    -0.1075	N.2	1	noname	-0.1584
22	C13     3.7965     5.0921     5.4192	C.2	1	noname	-0.0156
23	C14     1.7512     6.1238     4.6786	C.2	1	noname	-0.0156
24	C15     2.5991     5.7357     5.7094	C.2	1	noname	-0.0314
25	C16     2.2743     5.9731     6.9371	C.1	1	noname	0.0541
26	N6     1.9857     6.1841     8.0281	N.1	1	noname	-0.1846
27	H1     1.3805    -0.1884     0.4417	H	1	noname	0.1423
28	H2     0.0607    -1.3367     0.4417	H	1	noname	0.1423
29	H3     4.3118    -0.1792     0.3000	H	1	noname	0.0650
30	H4     1.8622     0.4576     3.8945	H	1	noname	0.0650
31	H5     4.0905     2.2829    -0.2818	H	1	noname	0.0626
32	H6     1.6440     2.9078     3.3063	H	1	noname	0.0626
33	H7     2.7332     4.2180     0.0931	H	1	noname	0.0503
34	H8     1.6590     4.3812     1.6371	H	1	noname	0.0503
35	H9     5.2812     6.8833     2.7067	H	1	noname	0.1050
36	H10     2.9076     6.2893    -0.7583	H	1	noname	0.1050
37	H11     5.0849     4.3320     3.8708	H	1	noname	0.0640
38	H12     1.4357     6.1728     2.5495	H	1	noname	0.0640
39	H13     4.4614     4.7878     6.2275	H	1	noname	0.0637
40	H14     0.8122     6.6285     4.9062	H	1	noname	0.0637
@<TRIPOS>BOND
1	1	2	2
2	1	3	2
3	1	4	1
4	1	5	1
5	4	6	1
6	6	7	2
7	6	8	1
8	7	9	1
9	8	10	2
10	9	11	2
11	10	11	1
12	11	12	1
13	12	13	1
14	13	14	1
15	13	15	1
16	14	16	1
17	14	17	1
18	15	18	2
19	15	19	1
20	16	20	2
21	17	21	2
22	18	22	1
23	19	23	2
24	20	21	1
25	22	24	2
26	23	24	1
27	24	25	1
28	25	26	3
29	5	27	1
30	5	28	1
31	7	29	1
32	8	30	1
33	9	31	1
34	10	32	1
35	12	33	1
36	12	34	1
37	16	35	1
38	17	36	1
39	18	37	1
40	19	38	1
41	22	39	1
42	23	40	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1