@<TRIPOS>MOLECULE
76964098
39 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     1.8569    -0.0237     3.4317	S	1	noname	0.0030
2	S2     2.1617     3.1400     4.1543	S.3	1	noname	-0.0794
3	S3     3.7013     5.8389     3.5973	S	1	noname	-0.0938
4	O1     1.4690    -0.4094     4.9392	O.2	1	noname	-0.1883
5	O2     0.6112    -0.3103     2.4430	O.2	1	noname	-0.1883
6	O3     3.8814     6.0301     5.1655	O.2	1	noname	-0.1937
7	O4     5.0709     6.1728     2.8619	O.2	1	noname	-0.1937
8	O5     7.2921     0.8045    -3.9124	O.3	1	noname	-0.2909
9	O6     6.8772    -1.0725    -2.3164	O.3	1	noname	-0.2909
10	N1     4.5627     1.6100     0.2368	N.3	1	noname	-0.3102
11	N2     2.4631     6.9057     3.0240	N.3	1	noname	-0.0056
12	C1     3.3261    -1.0110     2.8504	C.3	1	noname	0.0727
13	C2     3.5929     1.0173     1.1565	C.3	1	noname	0.0360
14	C3     4.2048    -0.2644     1.8026	C.3	1	noname	-0.0141
15	C4     3.1858     2.0259     2.1621	C.2	1	noname	0.0798
16	C5     2.3384     1.6680     3.2098	C.2	1	noname	0.1206
17	C6     2.8472    -2.3391     2.2609	C.3	1	noname	-0.0456
18	C7     3.6581     3.3658     2.2129	C.2	1	noname	0.0737
19	C8     3.2520     4.2019     3.2638	C.2	1	noname	0.1240
20	C9     4.8924     0.6457    -0.8115	C.3	1	noname	-0.0058
21	C10     5.9073     1.2659    -1.7740	C.3	1	noname	-0.0050
22	B1     6.2772     0.1843    -2.9499	B	1	noname	0.1781
23	H1     3.9573    -1.2652     3.7020	H	1	noname	0.0501
24	H2     2.6805     0.6766     0.6671	H	1	noname	0.0517
25	H3     4.5038    -0.9595     1.0179	H	1	noname	0.0302
26	H4     5.1056     0.0752     2.3138	H	1	noname	0.0302
27	H5     3.7067    -2.9167     1.9208	H	1	noname	0.0246
28	H6     2.1839    -2.1444     1.4181	H	1	noname	0.0246
29	H7     2.3097    -2.9024     3.0237	H	1	noname	0.0246
30	H8     5.4108     1.8587     0.7499	H	1	noname	0.1228
31	H9     4.2873     3.7166     1.4908	H	1	noname	0.0652
32	H10     3.9879     0.3804    -1.3587	H	1	noname	0.0422
33	H11     5.3199    -0.2497    -0.3602	H	1	noname	0.0422
34	H12     5.4798     2.1613    -2.2253	H	1	noname	0.0246
35	H13     6.8119     1.5313    -1.2267	H	1	noname	0.0246
36	H14     1.5491     6.5562     3.3188	H	1	noname	0.1404
37	H15     2.4978     6.9506     2.0036	H	1	noname	0.1404
38	H16     7.5131     0.1582    -4.6151	H	1	noname	0.1897
39	H17     7.0983    -1.7188    -3.0191	H	1	noname	0.1897
@<TRIPOS>BOND
1	1	4	2
2	1	5	2
3	1	12	1
4	1	16	1
5	2	16	1
6	2	19	1
7	3	6	2
8	3	7	2
9	3	11	1
10	3	19	1
11	8	22	1
12	8	38	1
13	9	22	1
14	9	39	1
15	13	10	1
16	10	20	1
17	10	30	1
18	11	36	1
19	11	37	1
20	12	14	1
21	12	17	1
22	12	23	1
23	13	14	1
24	13	15	1
25	13	24	1
26	14	25	1
27	14	26	1
28	15	16	2
29	15	18	1
30	17	27	1
31	17	28	1
32	17	29	1
33	18	19	2
34	18	31	1
35	20	21	1
36	20	32	1
37	20	33	1
38	21	22	1
39	21	34	1
40	21	35	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1