@<TRIPOS>MOLECULE
91810535
39 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -4.5696     7.6002     1.1549	S	1	noname	0.0316
2	O1    -2.5456     2.5695     0.5754	O.3	1	noname	-0.3870
3	O2    -3.9594     7.3973    -0.4080	O.3	1	noname	-0.0839
4	O3     0.7656     7.1860    -0.0171	O.3	1	noname	-0.2836
5	O4    -5.8688     6.5461     1.3937	O.3	1	noname	-0.1147
6	O5    -5.0632     9.1002     1.3405	O.2	1	noname	-0.1259
7	O6    -3.4279     7.2829     2.2150	O.2	1	noname	-0.1259
8	N1    -2.4509     1.2281    -1.9230	N.3	1	noname	-0.3091
9	C1    -3.0546     0.8475    -3.1990	C.3	1	noname	0.0099
10	C2    -2.3938     2.6858    -1.8265	C.3	1	noname	0.0260
11	C3    -1.7620     3.0841    -0.4912	C.3	1	noname	0.0917
12	C4    -3.1145    -0.6780    -3.3000	C.3	1	noname	-0.0474
13	C5    -4.4708     1.4202    -3.2842	C.3	1	noname	-0.0474
14	C6    -2.2104     1.4020    -4.3482	C.3	1	noname	-0.0474
15	C7    -1.7049     4.5398    -0.3948	C.2	1	noname	-0.0160
16	C8    -2.8762     5.2863    -0.4480	C.2	1	noname	-0.0034
17	C9    -0.4792     5.1792    -0.2498	C.2	1	noname	-0.0114
18	C10    -2.8218     6.6722    -0.3563	C.2	1	noname	0.0283
19	C11    -0.4248     6.5651    -0.1580	C.2	1	noname	0.0181
20	C12    -1.5961     7.3116    -0.2112	C.2	1	noname	0.0242
21	H1    -1.5049     0.8456    -1.8662	H	1	noname	0.1228
22	H2    -3.4027     3.0938    -1.8872	H	1	noname	0.0458
23	H3    -1.7923     3.0808    -2.6452	H	1	noname	0.0458
24	H4    -0.7530     2.6761    -0.4305	H	1	noname	0.0665
25	H5    -2.6604     1.1182    -5.2995	H	1	noname	0.0249
26	H6    -3.5646    -0.9617    -4.2514	H	1	noname	0.0249
27	H7    -3.7160    -1.0730    -2.4813	H	1	noname	0.0249
28	H8    -2.1055    -1.0860    -3.2394	H	1	noname	0.0249
29	H9    -4.9209     1.1365    -4.2355	H	1	noname	0.0249
30	H10    -5.0723     1.0252    -2.4655	H	1	noname	0.0249
31	H11    -4.4282     2.5070    -3.2122	H	1	noname	0.0249
32	H12    -2.1677     2.4888    -4.2762	H	1	noname	0.0249
33	H13    -1.2014     0.9940    -4.2876	H	1	noname	0.0249
34	H14    -3.7756     4.8171    -0.5545	H	1	noname	0.0654
35	H15     0.3803     4.6313    -0.2107	H	1	noname	0.0653
36	H16    -2.1409     2.8246     1.4307	H	1	noname	0.2109
37	H17    -1.5562     8.3286    -0.1439	H	1	noname	0.0678
38	H18     0.6250     8.1546     0.0317	H	1	noname	0.2181
39	H19    -5.5531     5.6201     1.3356	H	1	noname	0.2408
@<TRIPOS>BOND
1	1	3	1
2	1	5	1
3	1	6	2
4	1	7	2
5	2	11	1
6	2	36	1
7	3	18	1
8	4	19	1
9	4	38	1
10	5	39	1
11	8	9	1
12	8	10	1
13	8	21	1
14	9	12	1
15	9	13	1
16	9	14	1
17	10	11	1
18	10	22	1
19	10	23	1
20	11	15	1
21	11	24	1
22	12	26	1
23	12	27	1
24	12	28	1
25	13	29	1
26	13	30	1
27	13	31	1
28	14	25	1
29	14	32	1
30	14	33	1
31	15	16	1
32	15	17	2
33	16	18	2
34	16	34	1
35	17	19	1
36	17	35	1
37	18	20	1
38	19	20	2
39	20	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1