@<TRIPOS>MOLECULE
76961781
27 26 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     5.3464    -3.2193    -0.1211	O.3	1	noname	-0.2189
2	O2     3.1936    -3.8802    -0.1518	O.2	1	noname	-0.2559
3	O3    -3.7655     2.6239     0.0947	O.2	1	noname	-0.2980
4	N1    -1.8684     1.4271     0.0506	N.3	1	noname	-0.0815
5	C1     1.5529    -0.0814    -0.0030	C.3	1	noname	-0.0516
6	C2     0.0232    -0.0515    -0.0049	C.3	1	noname	-0.0402
7	C3     2.0347    -1.5324    -0.0601	C.3	1	noname	-0.0439
8	C4    -0.4587     1.3995     0.0523	C.3	1	noname	0.0026
9	C5     3.5644    -1.5623    -0.0583	C.3	1	noname	0.0335
10	C6     4.0242    -2.9469    -0.1128	C.2	1	noname	0.1348
11	C7    -2.5157     2.5995     0.0962	C.2	1	noname	0.0356
12	C8    -1.7612     3.8484     0.1477	C.3	1	noname	0.0095
13	H1     1.9279     0.4605    -0.8712	H	1	noname	0.0267
14	H2     1.9243     0.3893     0.9073	H	1	noname	0.0267
15	H3    -0.3483    -0.5221    -0.9151	H	1	noname	0.0279
16	H4    -0.3519    -0.5933     0.8634	H	1	noname	0.0279
17	H5     1.6632    -2.0030    -0.9704	H	1	noname	0.0272
18	H6     1.6597    -2.0742     0.8081	H	1	noname	0.0272
19	H7    -0.0836     1.9414    -0.8160	H	1	noname	0.0432
20	H8    -0.0872     1.8701     0.9626	H	1	noname	0.0432
21	H9     3.9395    -1.0204    -0.9265	H	1	noname	0.0372
22	H10     3.9359    -1.0916     0.8520	H	1	noname	0.0372
23	H11    -2.3697     0.5973     0.0163	H	1	noname	0.1309
24	H12    -2.0116     4.4601    -0.7190	H	1	noname	0.0324
25	H13    -2.0152     4.3889     1.0596	H	1	noname	0.0324
26	H14    -0.6937     3.6285     0.1411	H	1	noname	0.0324
27	H15     5.6771    -4.0544     0.2709	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	10	1
2	1	27	1
3	2	10	2
4	3	11	2
5	4	8	1
6	4	11	1
7	4	23	1
8	5	6	1
9	5	7	1
10	5	13	1
11	5	14	1
12	6	8	1
13	6	15	1
14	6	16	1
15	7	9	1
16	7	17	1
17	7	18	1
18	8	19	1
19	8	20	1
20	9	10	1
21	9	21	1
22	9	22	1
23	11	12	1
24	12	24	1
25	12	25	1
26	12	26	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1