@<TRIPOS>MOLECULE
DB04701
40 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.2454    -1.6607     0.5437	S.3	1	noname	-0.1631
2	C1     1.4974    -1.2860     0.3344	C.3	1	noname	0.0174
3	C2     3.4245    -3.2819     1.3051	C.3	1	noname	-0.0183
4	C3     1.3521     0.0290    -0.2832	C.3	1	noname	0.0967
5	N1    -0.0172     0.3225    -0.4471	N.3	1	noname	-0.0715
6	C4     2.0409     0.0297    -1.6493	C.2	1	noname	0.0492
7	C5    -0.8236     0.3760     0.6218	C.2	1	noname	0.0407
8	O1     2.9785     0.8247    -1.8761	O.2	1	noname	-0.2899
9	N2     1.6392    -0.8219    -2.6027	N.3	1	noname	-0.0674
10	O2    -2.0376     0.6363     0.4765	O.2	1	noname	-0.2961
11	C6    -0.2843     0.1303     1.9561	C.3	1	noname	0.0232
12	C7     2.2740    -0.8212    -3.8617	C.3	1	noname	0.0888
13	C8    -0.5047     1.3662     2.8308	C.3	1	noname	-0.0201
14	C9     1.6587    -1.8315    -4.7175	C.2	1	noname	0.1423
15	C10     0.0604     1.1087     4.2291	C.3	1	noname	0.0917
16	O3     2.0736    -1.9986    -5.8848	O.2	1	noname	-0.2506
17	O4     0.6418    -2.5852    -4.2482	O.3	1	noname	-0.2148
18	N3    -0.1501     2.2896     5.0649	N.3	1	noname	-0.3194
19	C11     1.4902     0.8296     4.1323	C.2	1	noname	0.1437
20	O5     1.9422    -0.2642     4.5346	O.2	1	noname	-0.2496
21	O6     2.3243     1.7529     3.6084	O.3	1	noname	-0.2140
22	H1     1.0549    -1.9550    -0.4036	H	1	noname	0.0401
23	H2     1.0216    -1.1556     1.3064	H	1	noname	0.0401
24	H3     3.4130    -3.1771     2.3900	H	1	noname	0.0343
25	H4     2.6000    -3.9229     0.9932	H	1	noname	0.0343
26	H5     4.3692    -3.7275     0.9932	H	1	noname	0.0343
27	H6     1.7490     0.7858     0.3935	H	1	noname	0.0575
28	H7    -0.4303     0.4987    -1.3517	H	1	noname	0.1318
29	H8     0.8785    -1.4473    -2.3784	H	1	noname	0.1316
30	H9    -0.8801    -0.6803     2.3756	H	1	noname	0.0361
31	H10     0.7908     0.0061     1.8267	H	1	noname	0.0361
32	H11     2.0661     0.1522    -4.3060	H	1	noname	0.0541
33	H12     3.3039    -1.1298    -3.6826	H	1	noname	0.0541
34	H13     0.0884     2.1701     2.3948	H	1	noname	0.0293
35	H14    -1.5824     1.4837     2.9437	H	1	noname	0.0293
36	H15    -0.4195     0.2580     4.7128	H	1	noname	0.0571
37	H16     0.6535    -2.5765    -3.2883	H	1	noname	0.2213
38	H17     0.6383     2.8511     5.3535	H	1	noname	0.1191
39	H18    -1.0839     2.5440     5.3535	H	1	noname	0.1191
40	H19     2.7574     2.2324     4.3184	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	1
4	4	5	1
5	4	6	1
6	5	7	1
7	6	8	2
8	6	9	1
9	7	10	2
10	7	11	1
11	9	12	1
12	11	13	1
13	12	14	1
14	13	15	1
15	14	16	2
16	14	17	1
17	15	18	1
18	15	19	1
19	19	20	2
20	19	21	1
21	2	22	1
22	2	23	1
23	3	24	1
24	3	25	1
25	3	26	1
26	4	27	1
27	5	28	1
28	9	29	1
29	11	30	1
30	11	31	1
31	12	32	1
32	12	33	1
33	13	34	1
34	13	35	1
35	15	36	1
36	17	37	1
37	18	38	1
38	18	39	1
39	21	40	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1