@<TRIPOS>MOLECULE
117587585
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.5583     0.0545     1.0538	S.3	1	noname	-0.1316
2	S2     6.0833     6.0686     1.2903	S.3	1	noname	-0.1470
3	O1    -1.8832     1.2242     0.7157	O.2	1	noname	-0.2864
4	O2    -1.8542    -2.3392     1.3511	O.3	1	noname	-0.2134
5	O3     0.0729    -3.4895     1.5391	O.2	1	noname	-0.2489
6	O4     2.3476     3.3997    -0.7309	O.2	1	noname	-0.2945
7	N1     0.0725    -0.3079     0.2221	N.3	1	noname	-0.0432
8	N2     0.9028     2.6632     0.9948	N.3	1	noname	-0.0691
9	N3     5.9975     4.9682    -0.0085	N.2	1	noname	-0.1760
10	C1     1.2815     0.4446    -0.2154	C.3	1	noname	0.0887
11	C2     1.7837    -1.4631     1.7182	C.3	1	noname	0.0376
12	C3     0.3014    -1.0881     1.4987	C.3	1	noname	0.1181
13	C4     0.4914     1.7630    -0.0955	C.3	1	noname	0.1134
14	C5    -0.7154     0.9494     0.3644	C.2	1	noname	0.0603
15	C6     2.0671    -1.5655     3.2183	C.3	1	noname	-0.0486
16	C7     2.1669    -2.6825     0.8774	C.3	1	noname	-0.0486
17	C8    -0.5097    -2.3862     1.4636	C.2	1	noname	0.1448
18	C9     1.9746     3.4652     0.4604	C.2	1	noname	0.0433
19	C10     2.6118     4.4008     1.4822	C.3	1	noname	0.0488
20	C11     3.9209     4.9788     1.1072	C.2	1	noname	0.0270
21	C12     4.4247     6.0398     1.8590	C.2	1	noname	0.0612
22	C13     4.7454     4.5070     0.0532	C.2	1	noname	0.0405
23	H1     1.5997     0.1719    -1.2337	H	1	noname	0.0611
24	H2     0.0057    -0.5399     2.3990	H	1	noname	0.0595
25	H3     0.2256     2.2290    -1.0609	H	1	noname	0.0592
26	H4     1.6054    -2.4700     3.6143	H	1	noname	0.0245
27	H5     1.6539    -0.6943     3.7265	H	1	noname	0.0245
28	H6     3.1439    -1.6053     3.3827	H	1	noname	0.0245
29	H7     1.6942    -3.5728     1.2921	H	1	noname	0.0245
30	H8     1.8297    -2.5367    -0.1488	H	1	noname	0.0245
31	H9     3.2497    -2.8067     0.8899	H	1	noname	0.0245
32	H10     0.5292     2.7075     1.8888	H	1	noname	0.1319
33	H11    -2.3342    -3.0669     0.9034	H	1	noname	0.2213
34	H12     1.9155     5.2041     1.7230	H	1	noname	0.0412
35	H13     2.6707     3.9194     2.4583	H	1	noname	0.0412
36	H14     3.9593     6.6325     2.5464	H	1	noname	0.0759
37	H15     4.3944     3.8391    -0.6332	H	1	noname	0.0853
@<TRIPOS>BOND
1	1	10	1
2	1	11	1
3	2	9	1
4	2	21	1
5	3	14	2
6	4	17	1
7	4	33	1
8	5	17	2
9	6	18	2
10	7	10	1
11	7	12	1
12	7	14	1
13	13	8	1
14	8	18	1
15	8	32	1
16	9	22	2
17	10	13	1
18	10	23	1
19	11	12	1
20	11	15	1
21	11	16	1
22	12	17	1
23	12	24	1
24	13	14	1
25	13	25	1
26	15	26	1
27	15	27	1
28	15	28	1
29	16	29	1
30	16	30	1
31	16	31	1
32	18	19	1
33	19	20	1
34	19	34	1
35	19	35	1
36	20	21	2
37	20	22	1
38	21	36	1
39	22	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1