@<TRIPOS>MOLECULE
71587434
26 27 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.8347    -1.2909     0.2531	S.3	1	noname	-0.1286
2	S2     2.0320     0.4426     2.6315	S.3	1	noname	-0.1289
3	N1     0.7874     0.4728     0.1503	N.3	1	noname	-0.2796
4	C1     1.0414    -0.9816     0.1369	C.3	1	noname	0.0579
5	C2     0.5222    -1.4143    -1.2307	C.3	1	noname	-0.0268
6	C3    -0.4842     0.6922    -0.5550	C.3	1	noname	0.0004
7	C4    -0.6848    -0.5078    -1.4850	C.3	1	noname	-0.0380
8	C5     0.8047     1.1668     1.4622	C.3	1	noname	0.0551
9	C6     3.4177    -0.2897     1.6683	C.3	1	noname	0.0506
10	C7     1.1154     2.6499     1.2506	C.3	1	noname	-0.0400
11	C8     4.3321     0.8270     1.1606	C.3	1	noname	-0.0439
12	H1     0.5192    -1.5366     0.9296	H	1	noname	0.0585
13	H2     0.1932    -2.4524    -1.1825	H	1	noname	0.0292
14	H3     1.2850    -1.2186    -1.9842	H	1	noname	0.0292
15	H4    -1.2987     0.7315     0.1683	H	1	noname	0.0431
16	H5    -0.5140     1.6560    -1.0633	H	1	noname	0.0431
17	H6    -1.5987    -1.0333    -1.2080	H	1	noname	0.0280
18	H7    -0.6998    -0.2271    -2.5381	H	1	noname	0.0280
19	H8    -0.1817     1.1180     1.9236	H	1	noname	0.0582
20	H9     4.0513    -0.8920     2.3194	H	1	noname	0.0530
21	H10     0.3896     3.0781     0.5593	H	1	noname	0.0255
22	H11     1.0598     3.1725     2.2055	H	1	noname	0.0255
23	H12     2.1180     2.7555     0.8364	H	1	noname	0.0255
24	H13     4.6795     1.4237     2.0040	H	1	noname	0.0250
25	H14     3.7794     1.4629     0.4689	H	1	noname	0.0250
26	H15     5.1886     0.3902     0.6473	H	1	noname	0.0250
@<TRIPOS>BOND
1	1	4	1
2	1	9	1
3	2	8	1
4	2	9	1
5	3	4	1
6	3	6	1
7	3	8	1
8	4	5	1
9	4	12	1
10	5	7	1
11	5	13	1
12	5	14	1
13	6	7	1
14	6	15	1
15	6	16	1
16	7	17	1
17	7	18	1
18	8	10	1
19	8	19	1
20	9	11	1
21	9	20	1
22	10	21	1
23	10	22	1
24	10	23	1
25	11	24	1
26	11	25	1
27	11	26	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1