@<TRIPOS>MOLECULE
71313361
39 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.9922    -1.0632     0.8745	S.3	1	noname	-0.1366
2	S2    -1.0051    -9.1263    -2.7925	S.3	1	noname	-0.1833
3	O1     0.0327     1.8188    -1.4309	O.3	1	noname	-0.1978
4	O2    -1.6961     0.3498    -1.0436	O.2	1	noname	-0.2518
5	O3     1.4981    -5.9925    -0.5516	O.2	1	noname	-0.2794
6	O4    -1.5560    -5.2061     1.8131	O.3	1	noname	-0.2033
7	N1     0.3411    -1.2145     0.2082	N.3	1	noname	-0.1135
8	N2     0.4305    -4.1536     0.1833	N.3	1	noname	-0.0622
9	N3    -1.5818    -6.0515     0.8466	N.2	1	noname	-0.1676
10	N4    -2.2121    -7.9833    -0.9380	N.2	1	noname	-0.2161
11	N5    -3.5710    -9.6755    -1.9829	N.3	1	noname	-0.0904
12	C1     1.6821     0.3882    -0.9414	C.2	1	noname	0.0187
13	C2     1.4544     1.7049    -1.4975	C.3	1	noname	0.0887
14	C3     1.3968    -1.9593     0.8363	C.3	1	noname	0.0709
15	C4     0.5194    -0.1392    -0.5574	C.2	1	noname	-0.0008
16	C5     2.9839    -0.2308    -0.7443	C.3	1	noname	0.0206
17	C6     1.6047    -3.3414     0.1981	C.3	1	noname	0.0282
18	C7    -0.4864     0.6566    -0.9970	C.2	1	noname	0.1011
19	C8     1.8538     1.9157    -2.9674	C.3	1	noname	-0.0340
20	C9     0.4150    -5.4640    -0.1960	C.2	1	noname	0.0674
21	C10    -0.7416    -6.2463    -0.1139	C.2	1	noname	0.1136
22	C11    -1.0230    -7.2971    -0.9949	C.2	1	noname	0.0598
23	C12    -0.2020    -7.7506    -2.0493	C.2	1	noname	0.0499
24	C13    -2.4512    -8.9724    -1.8253	C.2	1	noname	0.0986
25	H1     1.9277     2.4451    -0.8467	H	1	noname	0.0656
26	H2     1.0891    -2.0919     1.8788	H	1	noname	0.0599
27	H3     3.1857    -0.9569    -1.5420	H	1	noname	0.0429
28	H4     3.7742     0.5222    -0.7343	H	1	noname	0.0429
29	H5    -0.5825    -1.4356     0.4410	H	1	noname	0.1295
30	H6     1.9800    -3.2400    -0.8189	H	1	noname	0.0458
31	H7     2.3764    -3.8502     0.7781	H	1	noname	0.0458
32	H8     2.9251     1.7629    -3.0915	H	1	noname	0.0260
33	H9     1.3053     1.2202    -3.6083	H	1	noname	0.0260
34	H10     1.5991     2.9392    -3.2594	H	1	noname	0.0260
35	H11    -0.4202    -3.7543     0.4696	H	1	noname	0.1314
36	H12     0.6888    -7.3734    -2.3772	H	1	noname	0.0764
37	H13    -3.5382   -10.5366    -2.4202	H	1	noname	0.1266
38	H14    -4.4153    -9.3037    -1.6953	H	1	noname	0.1266
39	H15    -1.8454    -4.3627     1.4104	H	1	noname	0.2481
@<TRIPOS>BOND
1	1	14	1
2	1	16	1
3	2	23	1
4	2	24	1
5	3	13	1
6	3	18	1
7	4	18	2
8	5	20	2
9	6	9	1
10	6	39	1
11	7	14	1
12	7	15	1
13	7	29	1
14	8	17	1
15	8	20	1
16	8	35	1
17	9	21	2
18	10	22	1
19	10	24	2
20	11	24	1
21	11	37	1
22	11	38	1
23	12	13	1
24	12	15	2
25	12	16	1
26	13	19	1
27	13	25	1
28	14	17	1
29	14	26	1
30	15	18	1
31	16	27	1
32	16	28	1
33	17	30	1
34	17	31	1
35	19	32	1
36	19	33	1
37	19	34	1
38	20	21	1
39	21	22	1
40	22	23	2
41	23	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1