@<TRIPOS>MOLECULE
DB02740
28 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     5.5729    -3.7442     1.7785	O.2	1	noname	-0.2559
2	C1     4.7241    -2.8269     1.7566	C.2	1	noname	0.1348
3	O2     4.3924    -2.1868     2.8980	O.3	1	noname	-0.2189
4	C2     4.0914    -2.4477     0.4967	C.3	1	noname	0.0338
5	C3     3.1003    -1.3091     0.7461	C.3	1	noname	-0.0398
6	C4     2.4372    -0.9118    -0.5743	C.3	1	noname	-0.0255
7	C5     1.4914     0.1747    -0.3363	C.2	1	noname	-0.0323
8	C6     0.1397     0.0622    -0.0174	C.2	1	noname	-0.0327
9	C7     1.7506     1.5484    -0.3802	C.2	1	noname	-0.1063
10	C8    -0.3673     1.3612     0.1509	C.2	1	noname	-0.0887
11	C9    -0.6994    -1.0947     0.0204	C.2	1	noname	-0.0401
12	N1     0.6289     2.2372    -0.0723	N.3	1	noname	-0.0760
13	C10    -1.7577     1.6075     0.3945	C.2	1	noname	-0.0441
14	C11    -2.0945    -0.8596     0.2110	C.2	1	noname	-0.0541
15	C12    -2.6116     0.4641     0.4005	C.2	1	noname	-0.0512
16	H1     4.1940    -2.8320     3.5807	H	1	noname	0.2213
17	H2     4.8899    -2.0568    -0.1340	H	1	noname	0.0372
18	H3     3.5192    -3.3178     0.1748	H	1	noname	0.0372
19	H4     2.3137    -1.7110     1.3847	H	1	noname	0.0275
20	H5     3.6844    -0.4500     1.0760	H	1	noname	0.0275
21	H6     3.2118    -0.4987    -1.2204	H	1	noname	0.0316
22	H7     1.8411    -1.7597    -0.9116	H	1	noname	0.0316
23	H8     2.7026     2.0205    -0.6228	H	1	noname	0.0792
24	H9    -0.2972    -2.1017    -0.0903	H	1	noname	0.0629
25	H10     0.5483     3.2425    -0.0178	H	1	noname	0.1522
26	H11    -2.1454     2.6116     0.5663	H	1	noname	0.0642
27	H12    -2.7788    -1.7080     0.2119	H	1	noname	0.0622
28	H13    -3.6817     0.6048     0.5531	H	1	noname	0.0623
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	4	5	1
5	5	6	1
6	6	7	1
7	7	8	1
8	7	9	2
9	8	10	2
10	8	11	1
11	9	12	1
12	10	13	1
13	10	12	1
14	11	14	2
15	13	15	2
16	14	15	1
17	3	16	1
18	4	17	1
19	4	18	1
20	5	19	1
21	5	20	1
22	6	21	1
23	6	22	1
24	9	23	1
25	11	24	1
26	12	25	1
27	13	26	1
28	14	27	1
29	15	28	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1