@<TRIPOS>MOLECULE
76961374
28 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     1.8496    -0.0211     1.6639	O.3	1	noname	-0.2423
2	N1     0.8633     3.0859     2.8128	N.3	1	noname	-0.2798
3	N2     0.4539    -0.1190    -0.2570	N.2	1	noname	-0.2356
4	N3     3.8492     4.4807     2.9637	N.1	1	noname	-0.1885
5	C1     1.5571     3.9026     3.8074	C.3	1	noname	0.1111
6	C2     0.5037     4.5017     2.8734	C.3	1	noname	0.0290
7	C3     1.7456     2.8557     1.6700	C.3	1	noname	0.0290
8	C4     1.0528     2.0402     0.6768	C.2	1	noname	0.0026
9	C5     2.8009     4.2163     3.3496	C.1	1	noname	0.0749
10	C6     1.1306     0.6071     0.7095	C.2	1	noname	0.0629
11	C7     0.2740     2.6430    -0.3610	C.2	1	noname	-0.0274
12	C8    -0.4151     1.8683    -1.3469	C.2	1	noname	-0.0467
13	C9    -0.3065     0.4389    -1.2719	C.2	1	noname	0.0054
14	C10    -0.9844    -0.4109    -2.2465	C.3	1	noname	0.0329
15	C11     3.1833    -0.2006     1.2106	C.3	1	noname	0.0440
16	H1     1.2233     3.9452     4.8442	H	1	noname	0.0643
17	H2    -0.4372     4.6149     3.4119	H	1	noname	0.0458
18	H3     0.5860     4.7712     1.8205	H	1	noname	0.0458
19	H4     2.0221     3.8120     1.2260	H	1	noname	0.0483
20	H5     2.6442     2.3366     2.0036	H	1	noname	0.0483
21	H6     0.2078     3.6601    -0.3993	H	1	noname	0.0628
22	H7    -0.9654     2.3170    -2.0792	H	1	noname	0.0641
23	H8    -1.6857    -1.0670    -1.7309	H	1	noname	0.0295
24	H9    -1.5261     0.2127    -2.9577	H	1	noname	0.0295
25	H10    -0.2477    -1.0128    -2.7785	H	1	noname	0.0295
26	H11     3.7638    -0.7078     1.9813	H	1	noname	0.0535
27	H12     3.1803    -0.8032     0.3023	H	1	noname	0.0535
28	H13     3.6295     0.7714     1.0004	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	10	1
2	1	15	1
3	2	5	1
4	2	6	1
5	2	7	1
6	3	10	1
7	3	13	2
8	4	9	3
9	5	6	1
10	5	9	1
11	5	16	1
12	6	17	1
13	6	18	1
14	7	8	1
15	7	19	1
16	7	20	1
17	8	10	2
18	8	11	1
19	11	12	2
20	11	21	1
21	12	13	1
22	12	22	1
23	13	14	1
24	14	23	1
25	14	24	1
26	14	25	1
27	15	26	1
28	15	27	1
29	15	28	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1