@<TRIPOS>MOLECULE
109374221
40 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     0.0920    -2.0616    -0.3212	S	1	noname	-0.0931
2	O1    -0.3120    -2.3242     1.2119	O.2	1	noname	-0.1929
3	O2     0.7553    -3.4096    -0.8786	O.2	1	noname	-0.1929
4	N1    -2.0329    -0.7058    -3.1116	N.3	1	noname	-0.1011
5	N2    -1.2301    -1.6072    -1.3176	N.3	1	noname	0.0955
6	N3    -0.2339    -2.1791    -3.2816	N.2	1	noname	-0.2569
7	N4     3.6298     2.6788    -0.9988	N.3	1	noname	-0.1509
8	C1    -2.9397    -0.2953    -2.0890	C.3	1	noname	0.0201
9	C2    -2.4370    -1.0490    -0.8402	C.3	1	noname	0.0375
10	C3    -2.1855    -0.3277    -4.4886	C.3	1	noname	0.0055
11	C4    -1.1271    -1.5286    -2.6153	C.2	1	noname	-0.0676
12	C5    -0.9327     0.2295    -5.2240	C.3	1	noname	-0.0402
13	C6    -0.3972    -0.7569    -6.2978	C.3	1	noname	-0.0549
14	C7     1.2785    -0.7428    -0.4831	C.2	1	noname	-0.0161
15	C8     1.0853    -1.1327    -6.0609	C.3	1	noname	-0.0653
16	C9     2.0928    -0.5927    -1.6359	C.2	1	noname	0.0119
17	C10     1.3222     0.2582     0.5070	C.2	1	noname	0.0119
18	C11     2.8810     0.5642    -1.8189	C.2	1	noname	-0.0444
19	C12     2.1223     1.4036     0.3388	C.2	1	noname	-0.0444
20	C13     2.8916     1.5663    -0.8291	C.2	1	noname	-0.0030
21	H1    -2.8441     0.7786    -1.9283	H	1	noname	0.0449
22	H2    -3.9846    -0.4717    -2.3445	H	1	noname	0.0449
23	H3    -2.2179    -0.3334    -0.0477	H	1	noname	0.0464
24	H4    -3.1198    -1.8431    -0.5383	H	1	noname	0.0464
25	H5    -3.0071     0.3825    -4.5814	H	1	noname	0.0435
26	H6    -2.4612    -1.2482    -5.0031	H	1	noname	0.0435
27	H7    -1.1812     1.1802    -5.6957	H	1	noname	0.0279
28	H8    -0.1483     0.4701    -4.5064	H	1	noname	0.0279
29	H9    -0.5056    -0.3115    -7.2867	H	1	noname	0.0264
30	H10    -1.0185    -1.6525    -6.2873	H	1	noname	0.0264
31	H11    -0.1977    -2.0981    -4.2154	H	1	noname	0.1899
32	H12     1.4134    -1.8240    -6.8372	H	1	noname	0.0230
33	H13     1.6982    -0.2319    -6.0939	H	1	noname	0.0230
34	H14     1.1885    -1.6069    -5.0849	H	1	noname	0.0230
35	H15     2.1020    -1.3040    -2.3702	H	1	noname	0.0639
36	H16     0.7457     0.1711     1.3448	H	1	noname	0.0639
37	H17     3.4330     0.6781    -2.6730	H	1	noname	0.0639
38	H18     2.1246     2.1183     1.0663	H	1	noname	0.0639
39	H19     4.0916     2.6336    -1.8506	H	1	noname	0.1242
40	H20     3.0502     3.4565    -0.9860	H	1	noname	0.1242
@<TRIPOS>BOND
1	1	2	2
2	1	3	2
3	1	5	1
4	1	14	1
5	4	8	1
6	4	10	1
7	4	11	1
8	5	9	1
9	5	11	1
10	6	11	2
11	6	31	1
12	7	20	1
13	7	39	1
14	7	40	1
15	8	9	1
16	8	21	1
17	8	22	1
18	9	23	1
19	9	24	1
20	10	12	1
21	10	25	1
22	10	26	1
23	12	13	1
24	12	27	1
25	12	28	1
26	13	15	1
27	13	29	1
28	13	30	1
29	14	16	2
30	14	17	1
31	15	32	1
32	15	33	1
33	15	34	1
34	16	18	1
35	16	35	1
36	17	19	2
37	17	36	1
38	18	20	2
39	18	37	1
40	19	20	1
41	19	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1