@<TRIPOS>MOLECULE
91800236
35 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.0776     2.2208     2.1061	S	1	noname	0.0332
2	O1     3.5894     0.9990     1.0568	O.3	1	noname	-0.0755
3	O2     3.8007     2.3043    -1.3919	O.3	1	noname	-0.2688
4	O3    -1.3258    -1.3818    -1.1230	O.2	1	noname	-0.2975
5	O4     2.4326     1.5276     3.5060	O.3	1	noname	-0.1146
6	O5     4.3156     3.1408     2.4923	O.2	1	noname	-0.1257
7	O6     1.9649     3.1026     1.3902	O.2	1	noname	-0.1257
8	N1     1.7402     1.9932    -3.2944	N.3	1	noname	-0.1404
9	C1     0.4833    -0.1356    -0.5616	C.2	1	noname	-0.0180
10	C2    -1.2429    -0.8820     1.1487	C.2	1	noname	-0.0265
11	C3    -0.7053    -0.8213    -0.1868	C.2	1	noname	0.0583
12	C4     1.6247    -0.1012     0.2858	C.2	1	noname	0.0115
13	C5     0.5436     0.5901    -1.7840	C.2	1	noname	-0.0123
14	C6     2.6605     0.8234     0.0774	C.2	1	noname	0.0469
15	C7     1.6638     1.4033    -2.0777	C.2	1	noname	0.0181
16	C8     2.7130     1.5369    -1.1345	C.2	1	noname	0.0507
17	C9    -2.3675    -1.7200     1.4261	C.2	1	noname	-0.0208
18	C10    -0.6959    -0.1077     2.2396	C.2	1	noname	-0.0208
19	C11    -2.1735    -1.2209     3.8102	C.2	1	noname	-0.0396
20	C12    -2.8275    -1.9043     2.7562	C.2	1	noname	-0.0532
21	C13    -1.1089    -0.3372     3.5722	C.2	1	noname	-0.0532
22	C14    -2.6058    -1.3251     5.1962	C.3	1	noname	0.0005
23	H1     1.6895    -0.7133     1.1013	H	1	noname	0.0659
24	H2    -0.2386     0.5443    -2.4585	H	1	noname	0.0647
25	H3    -2.8561    -2.2288     0.6816	H	1	noname	0.0630
26	H4    -0.0012     0.6535     2.1298	H	1	noname	0.0630
27	H5    -3.6175    -2.5198     2.9500	H	1	noname	0.0625
28	H6    -0.6410     0.1316     4.3479	H	1	noname	0.0625
29	H7    -3.6331    -0.9713     5.2840	H	1	noname	0.0279
30	H8    -2.5512    -2.3655     5.5166	H	1	noname	0.0279
31	H9    -1.9569    -0.7165     5.8259	H	1	noname	0.0279
32	H10     2.5561     2.5148    -3.3501	H	1	noname	0.1243
33	H11     0.9748     2.5757    -3.4199	H	1	noname	0.1243
34	H12     4.4295     2.2414    -0.6428	H	1	noname	0.2183
35	H13     2.1631     2.2362     4.1270	H	1	noname	0.2408
@<TRIPOS>BOND
1	1	2	1
2	1	5	1
3	1	6	2
4	1	7	2
5	2	14	1
6	3	16	1
7	3	34	1
8	4	11	2
9	5	35	1
10	8	15	1
11	8	32	1
12	8	33	1
13	9	11	1
14	9	12	1
15	9	13	2
16	10	11	1
17	10	17	2
18	10	18	1
19	12	14	2
20	12	23	1
21	13	15	1
22	13	24	1
23	14	16	1
24	15	16	2
25	17	20	1
26	17	25	1
27	18	21	2
28	18	26	1
29	19	20	2
30	19	21	1
31	19	22	1
32	20	27	1
33	21	28	1
34	22	29	1
35	22	30	1
36	22	31	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1